USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 510 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 14 CYS SG : rot -140:sc= 0.192 USER MOD Set 1.2: A 60 TYR OH : rot -11:sc= 0.219 USER MOD Set 2.1: A 34 SER OG : rot -150:sc= 0 USER MOD Set 2.2: A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 11 CYS SG : rot 180:sc= 0.00822 USER MOD Set 3.2: A 13 HIS : no HD1:sc= 0 X(o=0.0082,f=0.00031) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -179:sc=-0.00657 (180deg=-0.0109) USER MOD Single : A 9 MET CE :methyl -136:sc= -0.724 (180deg=-2.16!) USER MOD Single : A 10 THR OG1 : rot -39:sc= 0.302 USER MOD Single : A 12 ASN : amide:sc= 0.0147 K(o=0.015,f=-1.8!) USER MOD Single : A 16 MET CE :methyl 159:sc= -0.0966 (180deg=-0.501) USER MOD Single : A 19 THR OG1 : rot 95:sc= 1.25 USER MOD Single : A 20 LYS NZ :NH3+ -168:sc=-0.00296 (180deg=-0.121) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.565) USER MOD Single : A 53 GLN : amide:sc= -0.191 X(o=-0.19,f=-0.54) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LEU A 2 -8.321 -3.499 5.585 1.00 0.00 N ATOM 19 CA LEU A 2 -7.847 -4.308 4.464 1.00 0.00 C ATOM 20 C LEU A 2 -6.333 -4.477 4.589 1.00 0.00 C ATOM 21 O LEU A 2 -5.672 -3.710 5.296 1.00 0.00 O ATOM 22 CB LEU A 2 -8.232 -3.692 3.103 1.00 0.00 C ATOM 23 CG LEU A 2 -9.243 -4.560 2.325 1.00 0.00 C ATOM 24 CD1 LEU A 2 -9.620 -3.865 1.015 1.00 0.00 C ATOM 25 CD2 LEU A 2 -8.726 -5.969 1.988 1.00 0.00 C ATOM 0 HA LEU A 2 -8.330 -5.284 4.503 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.657 -2.701 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.333 -3.559 2.501 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.103 -4.676 2.984 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.334 -4.481 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.069 -2.896 1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.726 -3.722 0.409 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.493 -6.517 1.441 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.829 -5.890 1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.488 -6.500 2.910 1.00 0.00 H new ATOM 37 N LYS A 3 -5.774 -5.463 3.885 1.00 0.00 N ATOM 38 CA LYS A 3 -4.346 -5.766 3.905 1.00 0.00 C ATOM 39 C LYS A 3 -3.816 -5.908 2.491 1.00 0.00 C ATOM 40 O LYS A 3 -4.529 -6.346 1.588 1.00 0.00 O ATOM 41 CB LYS A 3 -4.093 -7.056 4.711 1.00 0.00 C ATOM 42 CG LYS A 3 -4.370 -6.845 6.207 1.00 0.00 C ATOM 43 CD LYS A 3 -4.154 -8.113 7.035 1.00 0.00 C ATOM 44 CE LYS A 3 -4.383 -7.757 8.507 1.00 0.00 C ATOM 45 NZ LYS A 3 -4.410 -8.936 9.390 1.00 0.00 N ATOM 0 H LYS A 3 -6.311 -6.081 3.277 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.817 -4.944 4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.729 -7.855 4.331 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.061 -7.377 4.572 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.720 -6.055 6.584 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.397 -6.502 6.337 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.843 -8.897 6.720 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.145 -8.498 6.888 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.595 -7.081 8.838 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.326 -7.218 8.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.568 -8.631 10.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.179 -9.572 9.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.502 -9.439 9.326 1.00 0.00 H new ATOM 59 N LEU A 4 -2.545 -5.570 2.323 1.00 0.00 N ATOM 60 CA LEU A 4 -1.776 -5.619 1.086 1.00 0.00 C ATOM 61 C LEU A 4 -0.366 -6.028 1.487 1.00 0.00 C ATOM 62 O LEU A 4 0.060 -5.776 2.619 1.00 0.00 O ATOM 63 CB LEU A 4 -1.724 -4.226 0.420 1.00 0.00 C ATOM 64 CG LEU A 4 -2.695 -4.016 -0.747 1.00 0.00 C ATOM 65 CD1 LEU A 4 -2.603 -2.576 -1.255 1.00 0.00 C ATOM 66 CD2 LEU A 4 -2.445 -4.956 -1.919 1.00 0.00 C ATOM 0 H LEU A 4 -1.983 -5.230 3.104 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.226 -6.313 0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.928 -3.471 1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.709 -4.052 0.062 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.688 -4.233 -0.353 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.297 -2.438 -2.084 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.859 -1.889 -0.449 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.587 -2.374 -1.595 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.168 -4.753 -2.709 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.436 -4.801 -2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.552 -5.989 -1.587 1.00 0.00 H new ATOM 78 N LYS A 5 0.363 -6.609 0.543 1.00 0.00 N ATOM 79 CA LYS A 5 1.731 -7.078 0.671 1.00 0.00 C ATOM 80 C LYS A 5 2.490 -6.307 -0.396 1.00 0.00 C ATOM 81 O LYS A 5 2.087 -6.335 -1.563 1.00 0.00 O ATOM 82 CB LYS A 5 1.731 -8.600 0.488 1.00 0.00 C ATOM 83 CG LYS A 5 2.967 -9.331 1.031 1.00 0.00 C ATOM 84 CD LYS A 5 4.202 -9.165 0.144 1.00 0.00 C ATOM 85 CE LYS A 5 5.246 -10.234 0.489 1.00 0.00 C ATOM 86 NZ LYS A 5 6.436 -10.112 -0.373 1.00 0.00 N ATOM 0 H LYS A 5 -0.012 -6.774 -0.391 1.00 0.00 H new ATOM 0 HA LYS A 5 2.202 -6.905 1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.846 -9.007 0.977 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.638 -8.821 -0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.192 -8.958 2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.739 -10.392 1.131 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.919 -9.247 -0.905 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.628 -8.171 0.283 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.539 -10.137 1.534 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.808 -11.225 0.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.119 -10.858 -0.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.155 -10.212 -1.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.875 -9.180 -0.229 1.00 0.00 H new ATOM 100 N VAL A 6 3.466 -5.501 0.004 1.00 0.00 N ATOM 101 CA VAL A 6 4.275 -4.689 -0.895 1.00 0.00 C ATOM 102 C VAL A 6 5.641 -5.344 -0.975 1.00 0.00 C ATOM 103 O VAL A 6 6.216 -5.683 0.061 1.00 0.00 O ATOM 104 CB VAL A 6 4.458 -3.255 -0.358 1.00 0.00 C ATOM 105 CG1 VAL A 6 5.131 -2.356 -1.409 1.00 0.00 C ATOM 106 CG2 VAL A 6 3.172 -2.557 0.078 1.00 0.00 C ATOM 0 H VAL A 6 3.722 -5.392 0.985 1.00 0.00 H new ATOM 0 HA VAL A 6 3.782 -4.626 -1.865 1.00 0.00 H new ATOM 0 HB VAL A 6 5.079 -3.388 0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.249 -1.350 -1.006 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.110 -2.762 -1.662 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.512 -2.317 -2.305 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.406 -1.556 0.440 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.491 -2.487 -0.770 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.700 -3.130 0.876 1.00 0.00 H new ATOM 116 N GLU A 7 6.174 -5.466 -2.184 1.00 0.00 N ATOM 117 CA GLU A 7 7.480 -6.050 -2.408 1.00 0.00 C ATOM 118 C GLU A 7 8.247 -5.126 -3.358 1.00 0.00 C ATOM 119 O GLU A 7 7.835 -4.904 -4.503 1.00 0.00 O ATOM 120 CB GLU A 7 7.326 -7.502 -2.884 1.00 0.00 C ATOM 121 CG GLU A 7 8.635 -8.211 -3.266 1.00 0.00 C ATOM 122 CD GLU A 7 9.639 -8.487 -2.140 1.00 0.00 C ATOM 123 OE1 GLU A 7 9.723 -7.738 -1.144 1.00 0.00 O ATOM 124 OE2 GLU A 7 10.437 -9.442 -2.294 1.00 0.00 O ATOM 0 H GLU A 7 5.706 -5.160 -3.037 1.00 0.00 H new ATOM 0 HA GLU A 7 8.070 -6.122 -1.495 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.838 -8.075 -2.096 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.660 -7.515 -3.747 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.380 -9.163 -3.731 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.136 -7.609 -4.025 1.00 0.00 H new ATOM 131 N GLY A 8 9.331 -4.538 -2.853 1.00 0.00 N ATOM 132 CA GLY A 8 10.225 -3.627 -3.549 1.00 0.00 C ATOM 133 C GLY A 8 10.602 -2.397 -2.715 1.00 0.00 C ATOM 134 O GLY A 8 11.365 -1.559 -3.192 1.00 0.00 O ATOM 0 H GLY A 8 9.622 -4.698 -1.888 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.133 -4.161 -3.828 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.751 -3.299 -4.474 1.00 0.00 H new ATOM 138 N MET A 9 10.022 -2.180 -1.529 1.00 0.00 N ATOM 139 CA MET A 9 10.386 -1.024 -0.712 1.00 0.00 C ATOM 140 C MET A 9 11.723 -1.343 -0.053 1.00 0.00 C ATOM 141 O MET A 9 11.840 -2.381 0.592 1.00 0.00 O ATOM 142 CB MET A 9 9.350 -0.754 0.383 1.00 0.00 C ATOM 143 CG MET A 9 7.986 -0.332 -0.157 1.00 0.00 C ATOM 144 SD MET A 9 6.794 0.118 1.138 1.00 0.00 S ATOM 145 CE MET A 9 6.683 -1.458 2.030 1.00 0.00 C ATOM 0 H MET A 9 9.308 -2.783 -1.120 1.00 0.00 H new ATOM 0 HA MET A 9 10.438 -0.138 -1.345 1.00 0.00 H new ATOM 0 HB2 MET A 9 9.230 -1.653 0.987 1.00 0.00 H new ATOM 0 HB3 MET A 9 9.727 0.026 1.044 1.00 0.00 H new ATOM 0 HG2 MET A 9 8.118 0.517 -0.828 1.00 0.00 H new ATOM 0 HG3 MET A 9 7.573 -1.147 -0.751 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.639 -1.676 2.255 1.00 0.00 H new ATOM 0 HE2 MET A 9 7.095 -2.256 1.412 1.00 0.00 H new ATOM 0 HE3 MET A 9 7.248 -1.390 2.960 1.00 0.00 H new ATOM 155 N THR A 10 12.715 -0.458 -0.143 1.00 0.00 N ATOM 156 CA THR A 10 14.023 -0.699 0.470 1.00 0.00 C ATOM 157 C THR A 10 14.611 0.581 1.090 1.00 0.00 C ATOM 158 O THR A 10 15.815 0.645 1.352 1.00 0.00 O ATOM 159 CB THR A 10 14.913 -1.441 -0.547 1.00 0.00 C ATOM 160 OG1 THR A 10 16.092 -1.925 0.070 1.00 0.00 O ATOM 161 CG2 THR A 10 15.279 -0.611 -1.780 1.00 0.00 C ATOM 0 H THR A 10 12.639 0.433 -0.634 1.00 0.00 H new ATOM 0 HA THR A 10 13.938 -1.358 1.334 1.00 0.00 H new ATOM 0 HB THR A 10 14.308 -2.275 -0.902 1.00 0.00 H new ATOM 0 HG1 THR A 10 16.424 -1.259 0.708 1.00 0.00 H new ATOM 0 HG21 THR A 10 15.906 -1.205 -2.445 1.00 0.00 H new ATOM 0 HG22 THR A 10 14.369 -0.318 -2.304 1.00 0.00 H new ATOM 0 HG23 THR A 10 15.823 0.281 -1.470 1.00 0.00 H new ATOM 169 N CYS A 11 13.783 1.611 1.297 1.00 0.00 N ATOM 170 CA CYS A 11 14.153 2.891 1.878 1.00 0.00 C ATOM 171 C CYS A 11 12.899 3.533 2.480 1.00 0.00 C ATOM 172 O CYS A 11 11.785 3.246 2.033 1.00 0.00 O ATOM 173 CB CYS A 11 14.753 3.758 0.757 1.00 0.00 C ATOM 174 SG CYS A 11 15.106 5.461 1.273 1.00 0.00 S ATOM 0 H CYS A 11 12.794 1.565 1.051 1.00 0.00 H new ATOM 0 HA CYS A 11 14.891 2.781 2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 11 15.674 3.295 0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.062 3.778 -0.086 1.00 0.00 H new ATOM 0 HG CYS A 11 15.610 6.122 0.273 1.00 0.00 H new ATOM 180 N ASN A 12 13.067 4.445 3.447 1.00 0.00 N ATOM 181 CA ASN A 12 11.964 5.162 4.100 1.00 0.00 C ATOM 182 C ASN A 12 11.170 5.945 3.051 1.00 0.00 C ATOM 183 O ASN A 12 9.949 6.057 3.155 1.00 0.00 O ATOM 184 CB ASN A 12 12.464 6.150 5.172 1.00 0.00 C ATOM 185 CG ASN A 12 13.201 5.478 6.322 1.00 0.00 C ATOM 186 OD1 ASN A 12 14.240 4.865 6.119 1.00 0.00 O ATOM 187 ND2 ASN A 12 12.753 5.603 7.557 1.00 0.00 N ATOM 0 H ASN A 12 13.986 4.709 3.802 1.00 0.00 H new ATOM 0 HA ASN A 12 11.338 4.415 4.588 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.126 6.878 4.703 1.00 0.00 H new ATOM 0 HB3 ASN A 12 11.613 6.703 5.570 1.00 0.00 H new ATOM 0 HD21 ASN A 12 13.272 5.190 8.332 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.888 6.112 7.737 1.00 0.00 H new ATOM 194 N HIS A 13 11.858 6.484 2.035 1.00 0.00 N ATOM 195 CA HIS A 13 11.236 7.243 0.956 1.00 0.00 C ATOM 196 C HIS A 13 10.227 6.364 0.202 1.00 0.00 C ATOM 197 O HIS A 13 9.169 6.857 -0.183 1.00 0.00 O ATOM 198 CB HIS A 13 12.318 7.824 0.027 1.00 0.00 C ATOM 199 CG HIS A 13 13.221 8.847 0.690 1.00 0.00 C ATOM 200 ND1 HIS A 13 12.806 9.884 1.496 1.00 0.00 N ATOM 201 CD2 HIS A 13 14.580 8.963 0.549 1.00 0.00 C ATOM 202 CE1 HIS A 13 13.876 10.625 1.814 1.00 0.00 C ATOM 203 NE2 HIS A 13 14.994 10.081 1.297 1.00 0.00 N ATOM 0 H HIS A 13 12.871 6.401 1.944 1.00 0.00 H new ATOM 0 HA HIS A 13 10.681 8.084 1.372 1.00 0.00 H new ATOM 0 HB2 HIS A 13 12.931 7.007 -0.354 1.00 0.00 H new ATOM 0 HB3 HIS A 13 11.833 8.287 -0.833 1.00 0.00 H new ATOM 0 HD2 HIS A 13 15.218 8.313 -0.032 1.00 0.00 H new ATOM 0 HE1 HIS A 13 13.846 11.531 2.402 1.00 0.00 H new ATOM 0 HE2 HIS A 13 15.950 10.413 1.422 1.00 0.00 H new ATOM 211 N CYS A 14 10.511 5.064 0.034 1.00 0.00 N ATOM 212 CA CYS A 14 9.609 4.145 -0.650 1.00 0.00 C ATOM 213 C CYS A 14 8.295 4.068 0.123 1.00 0.00 C ATOM 214 O CYS A 14 7.226 4.183 -0.462 1.00 0.00 O ATOM 215 CB CYS A 14 10.197 2.728 -0.730 1.00 0.00 C ATOM 216 SG CYS A 14 11.858 2.710 -1.446 1.00 0.00 S ATOM 0 H CYS A 14 11.370 4.628 0.369 1.00 0.00 H new ATOM 0 HA CYS A 14 9.455 4.520 -1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.230 2.295 0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 14 9.539 2.098 -1.329 1.00 0.00 H new ATOM 0 HG CYS A 14 11.980 1.683 -2.234 1.00 0.00 H new ATOM 222 N VAL A 15 8.372 3.904 1.446 1.00 0.00 N ATOM 223 CA VAL A 15 7.209 3.799 2.318 1.00 0.00 C ATOM 224 C VAL A 15 6.299 5.006 2.138 1.00 0.00 C ATOM 225 O VAL A 15 5.116 4.848 1.835 1.00 0.00 O ATOM 226 CB VAL A 15 7.630 3.688 3.795 1.00 0.00 C ATOM 227 CG1 VAL A 15 6.444 3.296 4.688 1.00 0.00 C ATOM 228 CG2 VAL A 15 8.749 2.680 4.029 1.00 0.00 C ATOM 0 H VAL A 15 9.259 3.840 1.945 1.00 0.00 H new ATOM 0 HA VAL A 15 6.668 2.894 2.041 1.00 0.00 H new ATOM 0 HB VAL A 15 7.996 4.680 4.058 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.776 3.226 5.724 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.662 4.052 4.607 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.050 2.331 4.368 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.997 2.652 5.090 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.422 1.692 3.706 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.630 2.975 3.458 1.00 0.00 H new ATOM 238 N MET A 16 6.833 6.216 2.321 1.00 0.00 N ATOM 239 CA MET A 16 6.035 7.428 2.201 1.00 0.00 C ATOM 240 C MET A 16 5.462 7.622 0.785 1.00 0.00 C ATOM 241 O MET A 16 4.377 8.199 0.663 1.00 0.00 O ATOM 242 CB MET A 16 6.774 8.614 2.832 1.00 0.00 C ATOM 243 CG MET A 16 8.059 9.063 2.150 1.00 0.00 C ATOM 244 SD MET A 16 7.862 10.230 0.776 1.00 0.00 S ATOM 245 CE MET A 16 7.178 11.676 1.642 1.00 0.00 C ATOM 0 H MET A 16 7.813 6.377 2.552 1.00 0.00 H new ATOM 0 HA MET A 16 5.123 7.335 2.791 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.091 9.463 2.862 1.00 0.00 H new ATOM 0 HB3 MET A 16 7.009 8.357 3.865 1.00 0.00 H new ATOM 0 HG2 MET A 16 8.704 9.520 2.900 1.00 0.00 H new ATOM 0 HG3 MET A 16 8.578 8.179 1.779 1.00 0.00 H new ATOM 0 HE1 MET A 16 7.346 12.572 1.044 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.108 11.537 1.793 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.670 11.787 2.608 1.00 0.00 H new ATOM 255 N ALA A 17 6.117 7.099 -0.260 1.00 0.00 N ATOM 256 CA ALA A 17 5.652 7.174 -1.645 1.00 0.00 C ATOM 257 C ALA A 17 4.485 6.191 -1.815 1.00 0.00 C ATOM 258 O ALA A 17 3.401 6.573 -2.249 1.00 0.00 O ATOM 259 CB ALA A 17 6.794 6.849 -2.614 1.00 0.00 C ATOM 0 H ALA A 17 7.003 6.603 -0.161 1.00 0.00 H new ATOM 0 HA ALA A 17 5.313 8.185 -1.873 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.429 6.910 -3.639 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.605 7.564 -2.474 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.161 5.842 -2.419 1.00 0.00 H new ATOM 265 N VAL A 18 4.671 4.930 -1.408 1.00 0.00 N ATOM 266 CA VAL A 18 3.652 3.880 -1.471 1.00 0.00 C ATOM 267 C VAL A 18 2.419 4.374 -0.703 1.00 0.00 C ATOM 268 O VAL A 18 1.283 4.220 -1.150 1.00 0.00 O ATOM 269 CB VAL A 18 4.248 2.556 -0.933 1.00 0.00 C ATOM 270 CG1 VAL A 18 3.197 1.459 -0.718 1.00 0.00 C ATOM 271 CG2 VAL A 18 5.323 1.990 -1.875 1.00 0.00 C ATOM 0 H VAL A 18 5.555 4.605 -1.017 1.00 0.00 H new ATOM 0 HA VAL A 18 3.334 3.669 -2.492 1.00 0.00 H new ATOM 0 HB VAL A 18 4.683 2.824 0.030 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.682 0.559 -0.340 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.456 1.802 0.004 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.705 1.236 -1.665 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.716 1.061 -1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.883 1.795 -2.853 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.133 2.712 -1.979 1.00 0.00 H new ATOM 281 N THR A 19 2.635 5.039 0.433 1.00 0.00 N ATOM 282 CA THR A 19 1.578 5.597 1.262 1.00 0.00 C ATOM 283 C THR A 19 0.783 6.620 0.432 1.00 0.00 C ATOM 284 O THR A 19 -0.445 6.612 0.463 1.00 0.00 O ATOM 285 CB THR A 19 2.211 6.210 2.524 1.00 0.00 C ATOM 286 OG1 THR A 19 2.946 5.243 3.241 1.00 0.00 O ATOM 287 CG2 THR A 19 1.175 6.753 3.495 1.00 0.00 C ATOM 0 H THR A 19 3.570 5.205 0.805 1.00 0.00 H new ATOM 0 HA THR A 19 0.876 4.830 1.589 1.00 0.00 H new ATOM 0 HB THR A 19 2.846 7.018 2.160 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.888 5.284 2.974 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.678 7.173 4.366 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.589 7.530 3.005 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.515 5.946 3.811 1.00 0.00 H new ATOM 295 N LYS A 20 1.449 7.509 -0.318 1.00 0.00 N ATOM 296 CA LYS A 20 0.771 8.504 -1.152 1.00 0.00 C ATOM 297 C LYS A 20 -0.063 7.836 -2.224 1.00 0.00 C ATOM 298 O LYS A 20 -1.219 8.220 -2.396 1.00 0.00 O ATOM 299 CB LYS A 20 1.768 9.471 -1.792 1.00 0.00 C ATOM 300 CG LYS A 20 2.133 10.589 -0.823 1.00 0.00 C ATOM 301 CD LYS A 20 3.269 11.425 -1.411 1.00 0.00 C ATOM 302 CE LYS A 20 3.557 12.635 -0.527 1.00 0.00 C ATOM 303 NZ LYS A 20 2.470 13.637 -0.575 1.00 0.00 N ATOM 0 H LYS A 20 2.467 7.557 -0.362 1.00 0.00 H new ATOM 0 HA LYS A 20 0.111 9.076 -0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.668 8.931 -2.087 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.339 9.895 -2.700 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.264 11.219 -0.635 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.436 10.169 0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.167 10.814 -1.505 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.003 11.756 -2.415 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.699 12.305 0.502 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.491 13.100 -0.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.792 14.520 -0.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.212 13.823 -1.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.640 13.274 -0.064 1.00 0.00 H new ATOM 317 N ALA A 21 0.496 6.857 -2.925 1.00 0.00 N ATOM 318 CA ALA A 21 -0.185 6.119 -3.961 1.00 0.00 C ATOM 319 C ALA A 21 -1.433 5.497 -3.352 1.00 0.00 C ATOM 320 O ALA A 21 -2.514 5.611 -3.905 1.00 0.00 O ATOM 321 CB ALA A 21 0.744 5.058 -4.549 1.00 0.00 C ATOM 0 H ALA A 21 1.459 6.553 -2.779 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.475 6.779 -4.779 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.219 4.507 -5.330 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.624 5.540 -4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.052 4.368 -3.763 1.00 0.00 H new ATOM 327 N LEU A 22 -1.331 4.899 -2.167 1.00 0.00 N ATOM 328 CA LEU A 22 -2.489 4.292 -1.526 1.00 0.00 C ATOM 329 C LEU A 22 -3.521 5.368 -1.179 1.00 0.00 C ATOM 330 O LEU A 22 -4.715 5.155 -1.384 1.00 0.00 O ATOM 331 CB LEU A 22 -2.032 3.436 -0.340 1.00 0.00 C ATOM 332 CG LEU A 22 -1.491 2.084 -0.838 1.00 0.00 C ATOM 333 CD1 LEU A 22 -0.595 1.446 0.220 1.00 0.00 C ATOM 334 CD2 LEU A 22 -2.635 1.119 -1.188 1.00 0.00 C ATOM 0 H LEU A 22 -0.463 4.823 -1.636 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.998 3.610 -2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.259 3.961 0.220 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.866 3.273 0.343 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.910 2.275 -1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.221 0.491 -0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.245 2.107 0.432 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.168 1.284 1.133 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.220 0.173 -1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.246 0.943 -0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.252 1.556 -1.973 1.00 0.00 H new ATOM 346 N LYS A 23 -3.103 6.551 -0.724 1.00 0.00 N ATOM 347 CA LYS A 23 -4.021 7.641 -0.392 1.00 0.00 C ATOM 348 C LYS A 23 -4.637 8.306 -1.630 1.00 0.00 C ATOM 349 O LYS A 23 -5.593 9.069 -1.490 1.00 0.00 O ATOM 350 CB LYS A 23 -3.291 8.710 0.434 1.00 0.00 C ATOM 351 CG LYS A 23 -2.923 8.253 1.850 1.00 0.00 C ATOM 352 CD LYS A 23 -1.941 9.257 2.468 1.00 0.00 C ATOM 353 CE LYS A 23 -1.497 8.896 3.886 1.00 0.00 C ATOM 354 NZ LYS A 23 -2.464 9.330 4.902 1.00 0.00 N ATOM 0 H LYS A 23 -2.120 6.780 -0.576 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.833 7.195 0.182 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.382 9.003 -0.091 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.921 9.597 0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.820 8.178 2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.474 7.260 1.819 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.061 9.329 1.829 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.406 10.243 2.483 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.359 7.817 3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.530 9.355 4.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.119 9.063 5.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.578 10.363 4.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.381 8.872 4.726 1.00 0.00 H new ATOM 368 N LYS A 24 -4.115 8.082 -2.842 1.00 0.00 N ATOM 369 CA LYS A 24 -4.690 8.695 -4.046 1.00 0.00 C ATOM 370 C LYS A 24 -5.966 7.958 -4.474 1.00 0.00 C ATOM 371 O LYS A 24 -6.714 8.455 -5.312 1.00 0.00 O ATOM 372 CB LYS A 24 -3.632 8.786 -5.167 1.00 0.00 C ATOM 373 CG LYS A 24 -3.552 7.581 -6.117 1.00 0.00 C ATOM 374 CD LYS A 24 -2.216 7.466 -6.868 1.00 0.00 C ATOM 375 CE LYS A 24 -2.388 7.210 -8.365 1.00 0.00 C ATOM 376 NZ LYS A 24 -2.793 8.423 -9.092 1.00 0.00 N ATOM 0 H LYS A 24 -3.304 7.488 -3.015 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.989 9.719 -3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.835 9.678 -5.760 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.654 8.926 -4.706 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.715 6.668 -5.544 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.361 7.650 -6.844 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.646 8.384 -6.726 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.630 6.657 -6.432 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.451 6.836 -8.778 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.136 6.431 -8.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.898 8.203 -10.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.700 8.766 -8.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.068 9.159 -8.971 1.00 0.00 H new ATOM 390 N VAL A 25 -6.207 6.777 -3.911 1.00 0.00 N ATOM 391 CA VAL A 25 -7.342 5.918 -4.195 1.00 0.00 C ATOM 392 C VAL A 25 -8.656 6.507 -3.662 1.00 0.00 C ATOM 393 O VAL A 25 -8.729 6.856 -2.485 1.00 0.00 O ATOM 394 CB VAL A 25 -7.037 4.532 -3.599 1.00 0.00 C ATOM 395 CG1 VAL A 25 -8.150 3.533 -3.876 1.00 0.00 C ATOM 396 CG2 VAL A 25 -5.748 3.931 -4.176 1.00 0.00 C ATOM 0 H VAL A 25 -5.582 6.378 -3.210 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.486 5.831 -5.272 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.935 4.700 -2.527 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.892 2.569 -3.437 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.080 3.894 -3.437 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.277 3.419 -4.953 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.570 2.953 -3.728 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.849 3.823 -5.256 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.908 4.590 -3.954 1.00 0.00 H new ATOM 406 N PRO A 26 -9.720 6.572 -4.483 1.00 0.00 N ATOM 407 CA PRO A 26 -11.007 7.102 -4.072 1.00 0.00 C ATOM 408 C PRO A 26 -11.693 6.150 -3.081 1.00 0.00 C ATOM 409 O PRO A 26 -12.170 5.073 -3.454 1.00 0.00 O ATOM 410 CB PRO A 26 -11.809 7.289 -5.367 1.00 0.00 C ATOM 411 CG PRO A 26 -11.230 6.238 -6.309 1.00 0.00 C ATOM 412 CD PRO A 26 -9.765 6.190 -5.888 1.00 0.00 C ATOM 0 HA PRO A 26 -10.916 8.050 -3.543 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.875 7.135 -5.203 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -11.691 8.295 -5.769 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -11.719 5.271 -6.188 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.343 6.524 -7.355 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.354 5.191 -6.031 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.166 6.870 -6.493 1.00 0.00 H new ATOM 420 N GLY A 27 -11.717 6.539 -1.806 1.00 0.00 N ATOM 421 CA GLY A 27 -12.354 5.785 -0.725 1.00 0.00 C ATOM 422 C GLY A 27 -11.475 5.541 0.496 1.00 0.00 C ATOM 423 O GLY A 27 -11.958 5.004 1.493 1.00 0.00 O ATOM 0 H GLY A 27 -11.284 7.407 -1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.249 6.320 -0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.680 4.822 -1.117 1.00 0.00 H new ATOM 427 N VAL A 28 -10.186 5.865 0.443 1.00 0.00 N ATOM 428 CA VAL A 28 -9.287 5.672 1.573 1.00 0.00 C ATOM 429 C VAL A 28 -9.518 6.735 2.655 1.00 0.00 C ATOM 430 O VAL A 28 -9.896 7.870 2.368 1.00 0.00 O ATOM 431 CB VAL A 28 -7.848 5.633 1.042 1.00 0.00 C ATOM 432 CG1 VAL A 28 -7.444 6.928 0.343 1.00 0.00 C ATOM 433 CG2 VAL A 28 -6.850 5.285 2.155 1.00 0.00 C ATOM 0 H VAL A 28 -9.739 6.267 -0.381 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.489 4.722 2.068 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.820 4.842 0.293 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.417 6.844 -0.012 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.107 7.107 -0.503 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.519 7.759 1.045 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.840 5.266 1.745 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -6.907 6.036 2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.093 4.306 2.568 1.00 0.00 H new ATOM 443 N GLU A 29 -9.257 6.348 3.905 1.00 0.00 N ATOM 444 CA GLU A 29 -9.382 7.175 5.097 1.00 0.00 C ATOM 445 C GLU A 29 -7.992 7.285 5.721 1.00 0.00 C ATOM 446 O GLU A 29 -7.477 8.393 5.844 1.00 0.00 O ATOM 447 CB GLU A 29 -10.390 6.566 6.075 1.00 0.00 C ATOM 448 CG GLU A 29 -11.839 6.666 5.574 1.00 0.00 C ATOM 449 CD GLU A 29 -12.467 8.011 5.935 1.00 0.00 C ATOM 450 OE1 GLU A 29 -12.057 9.055 5.384 1.00 0.00 O ATOM 451 OE2 GLU A 29 -13.373 8.028 6.801 1.00 0.00 O ATOM 0 H GLU A 29 -8.938 5.403 4.119 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.756 8.167 4.843 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.140 5.518 6.243 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.307 7.071 7.037 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.861 6.532 4.492 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.431 5.860 6.007 1.00 0.00 H new ATOM 458 N LYS A 30 -7.356 6.163 6.085 1.00 0.00 N ATOM 459 CA LYS A 30 -6.015 6.114 6.677 1.00 0.00 C ATOM 460 C LYS A 30 -5.312 4.859 6.160 1.00 0.00 C ATOM 461 O LYS A 30 -5.983 3.902 5.752 1.00 0.00 O ATOM 462 CB LYS A 30 -6.101 6.151 8.220 1.00 0.00 C ATOM 463 CG LYS A 30 -4.726 6.336 8.893 1.00 0.00 C ATOM 464 CD LYS A 30 -4.770 6.386 10.426 1.00 0.00 C ATOM 465 CE LYS A 30 -5.417 7.656 10.989 1.00 0.00 C ATOM 466 NZ LYS A 30 -5.169 7.780 12.443 1.00 0.00 N ATOM 0 H LYS A 30 -7.773 5.239 5.972 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.432 6.987 6.384 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.760 6.964 8.523 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.553 5.225 8.576 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.073 5.519 8.587 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.276 7.258 8.525 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.318 5.518 10.792 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.753 6.307 10.811 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.019 8.530 10.473 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.490 7.636 10.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.618 8.648 12.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.570 6.956 12.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.145 7.823 12.618 1.00 0.00 H new ATOM 480 N VAL A 31 -3.979 4.877 6.153 1.00 0.00 N ATOM 481 CA VAL A 31 -3.111 3.796 5.703 1.00 0.00 C ATOM 482 C VAL A 31 -1.920 3.654 6.653 1.00 0.00 C ATOM 483 O VAL A 31 -1.467 4.654 7.218 1.00 0.00 O ATOM 484 CB VAL A 31 -2.617 4.089 4.271 1.00 0.00 C ATOM 485 CG1 VAL A 31 -3.674 3.708 3.240 1.00 0.00 C ATOM 486 CG2 VAL A 31 -2.235 5.559 4.046 1.00 0.00 C ATOM 0 H VAL A 31 -3.452 5.688 6.478 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.672 2.861 5.701 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.720 3.482 4.147 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.301 3.925 2.239 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.896 2.644 3.322 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.582 4.283 3.421 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.897 5.694 3.019 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.103 6.193 4.228 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.434 5.836 4.731 1.00 0.00 H new ATOM 496 N GLU A 32 -1.361 2.447 6.749 1.00 0.00 N ATOM 497 CA GLU A 32 -0.230 2.080 7.575 1.00 0.00 C ATOM 498 C GLU A 32 0.703 1.152 6.775 1.00 0.00 C ATOM 499 O GLU A 32 0.551 -0.075 6.798 1.00 0.00 O ATOM 500 CB GLU A 32 -0.746 1.392 8.851 1.00 0.00 C ATOM 501 CG GLU A 32 -0.964 2.339 10.036 1.00 0.00 C ATOM 502 CD GLU A 32 -2.271 3.146 10.051 1.00 0.00 C ATOM 503 OE1 GLU A 32 -3.367 2.616 9.752 1.00 0.00 O ATOM 504 OE2 GLU A 32 -2.202 4.301 10.531 1.00 0.00 O ATOM 0 H GLU A 32 -1.716 1.655 6.214 1.00 0.00 H new ATOM 0 HA GLU A 32 0.337 2.965 7.865 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.687 0.891 8.624 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.036 0.619 9.145 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.918 1.751 10.953 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.131 3.042 10.066 1.00 0.00 H new ATOM 511 N VAL A 33 1.661 1.722 6.039 1.00 0.00 N ATOM 512 CA VAL A 33 2.637 0.976 5.235 1.00 0.00 C ATOM 513 C VAL A 33 3.818 0.626 6.151 1.00 0.00 C ATOM 514 O VAL A 33 4.158 1.401 7.053 1.00 0.00 O ATOM 515 CB VAL A 33 3.039 1.802 3.993 1.00 0.00 C ATOM 516 CG1 VAL A 33 3.906 0.998 3.013 1.00 0.00 C ATOM 517 CG2 VAL A 33 1.805 2.292 3.216 1.00 0.00 C ATOM 0 H VAL A 33 1.783 2.733 5.983 1.00 0.00 H new ATOM 0 HA VAL A 33 2.221 0.046 4.847 1.00 0.00 H new ATOM 0 HB VAL A 33 3.608 2.647 4.381 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.162 1.622 2.157 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.819 0.677 3.514 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.353 0.123 2.671 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.126 2.869 2.349 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.220 1.434 2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.193 2.920 3.863 1.00 0.00 H new ATOM 527 N SER A 34 4.476 -0.512 5.919 1.00 0.00 N ATOM 528 CA SER A 34 5.593 -0.995 6.713 1.00 0.00 C ATOM 529 C SER A 34 6.753 -1.509 5.863 1.00 0.00 C ATOM 530 O SER A 34 6.596 -2.502 5.157 1.00 0.00 O ATOM 531 CB SER A 34 5.050 -2.129 7.586 1.00 0.00 C ATOM 532 OG SER A 34 4.477 -1.611 8.772 1.00 0.00 O ATOM 0 H SER A 34 4.234 -1.136 5.150 1.00 0.00 H new ATOM 0 HA SER A 34 5.995 -0.171 7.302 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.302 -2.696 7.032 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.855 -2.821 7.836 1.00 0.00 H new ATOM 0 HG SER A 34 4.570 -2.267 9.494 1.00 0.00 H new ATOM 538 N LEU A 35 7.914 -0.852 5.958 1.00 0.00 N ATOM 539 CA LEU A 35 9.139 -1.219 5.244 1.00 0.00 C ATOM 540 C LEU A 35 9.645 -2.569 5.729 1.00 0.00 C ATOM 541 O LEU A 35 10.149 -3.363 4.945 1.00 0.00 O ATOM 542 CB LEU A 35 10.236 -0.182 5.533 1.00 0.00 C ATOM 543 CG LEU A 35 11.584 -0.416 4.829 1.00 0.00 C ATOM 544 CD1 LEU A 35 11.450 -0.432 3.306 1.00 0.00 C ATOM 545 CD2 LEU A 35 12.538 0.717 5.214 1.00 0.00 C ATOM 0 H LEU A 35 8.029 -0.029 6.549 1.00 0.00 H new ATOM 0 HA LEU A 35 8.914 -1.259 4.178 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.864 0.801 5.246 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.410 -0.156 6.609 1.00 0.00 H new ATOM 0 HG LEU A 35 11.960 -1.389 5.146 1.00 0.00 H new ATOM 0 HD11 LEU A 35 12.429 -0.600 2.856 1.00 0.00 H new ATOM 0 HD12 LEU A 35 10.772 -1.232 3.009 1.00 0.00 H new ATOM 0 HD13 LEU A 35 11.054 0.525 2.966 1.00 0.00 H new ATOM 0 HD21 LEU A 35 13.499 0.566 4.723 1.00 0.00 H new ATOM 0 HD22 LEU A 35 12.116 1.671 4.899 1.00 0.00 H new ATOM 0 HD23 LEU A 35 12.680 0.722 6.295 1.00 0.00 H new ATOM 557 N GLU A 36 9.552 -2.798 7.035 1.00 0.00 N ATOM 558 CA GLU A 36 9.997 -4.024 7.666 1.00 0.00 C ATOM 559 C GLU A 36 9.047 -5.171 7.347 1.00 0.00 C ATOM 560 O GLU A 36 9.474 -6.217 6.868 1.00 0.00 O ATOM 561 CB GLU A 36 10.134 -3.768 9.179 1.00 0.00 C ATOM 562 CG GLU A 36 10.011 -5.000 10.086 1.00 0.00 C ATOM 563 CD GLU A 36 10.972 -6.141 9.752 1.00 0.00 C ATOM 564 OE1 GLU A 36 11.880 -5.972 8.904 1.00 0.00 O ATOM 565 OE2 GLU A 36 10.860 -7.193 10.414 1.00 0.00 O ATOM 0 H GLU A 36 9.158 -2.123 7.690 1.00 0.00 H new ATOM 0 HA GLU A 36 10.970 -4.324 7.276 1.00 0.00 H new ATOM 0 HB2 GLU A 36 11.103 -3.303 9.362 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.373 -3.046 9.475 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.180 -4.692 11.118 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.989 -5.376 10.028 1.00 0.00 H new ATOM 572 N LYS A 37 7.753 -4.993 7.623 1.00 0.00 N ATOM 573 CA LYS A 37 6.780 -6.052 7.380 1.00 0.00 C ATOM 574 C LYS A 37 6.523 -6.304 5.892 1.00 0.00 C ATOM 575 O LYS A 37 6.076 -7.401 5.573 1.00 0.00 O ATOM 576 CB LYS A 37 5.453 -5.757 8.106 1.00 0.00 C ATOM 577 CG LYS A 37 5.601 -5.482 9.616 1.00 0.00 C ATOM 578 CD LYS A 37 4.226 -5.209 10.250 1.00 0.00 C ATOM 579 CE LYS A 37 4.294 -4.959 11.766 1.00 0.00 C ATOM 580 NZ LYS A 37 4.942 -3.681 12.131 1.00 0.00 N ATOM 0 H LYS A 37 7.361 -4.135 8.010 1.00 0.00 H new ATOM 0 HA LYS A 37 7.218 -6.964 7.785 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.980 -4.894 7.637 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.781 -6.604 7.967 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.070 -6.337 10.103 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.257 -4.626 9.773 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.776 -4.342 9.766 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.570 -6.058 10.058 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.283 -4.972 12.173 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.837 -5.779 12.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.952 -3.580 13.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.918 -3.672 11.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.412 -2.891 11.711 1.00 0.00 H new ATOM 594 N GLY A 38 6.796 -5.351 4.995 1.00 0.00 N ATOM 595 CA GLY A 38 6.526 -5.529 3.571 1.00 0.00 C ATOM 596 C GLY A 38 5.023 -5.695 3.367 1.00 0.00 C ATOM 597 O GLY A 38 4.567 -6.428 2.492 1.00 0.00 O ATOM 0 H GLY A 38 7.205 -4.448 5.234 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.889 -4.669 3.009 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.056 -6.404 3.194 1.00 0.00 H new ATOM 601 N GLU A 39 4.236 -5.042 4.219 1.00 0.00 N ATOM 602 CA GLU A 39 2.793 -5.072 4.217 1.00 0.00 C ATOM 603 C GLU A 39 2.315 -3.636 4.348 1.00 0.00 C ATOM 604 O GLU A 39 3.048 -2.750 4.803 1.00 0.00 O ATOM 605 CB GLU A 39 2.278 -5.976 5.351 1.00 0.00 C ATOM 606 CG GLU A 39 2.478 -7.468 5.035 1.00 0.00 C ATOM 607 CD GLU A 39 2.145 -8.347 6.239 1.00 0.00 C ATOM 608 OE1 GLU A 39 0.967 -8.751 6.389 1.00 0.00 O ATOM 609 OE2 GLU A 39 3.059 -8.637 7.044 1.00 0.00 O ATOM 0 H GLU A 39 4.614 -4.453 4.961 1.00 0.00 H new ATOM 0 HA GLU A 39 2.400 -5.496 3.293 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.798 -5.729 6.276 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.219 -5.780 5.518 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.847 -7.750 4.192 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.511 -7.641 4.732 1.00 0.00 H new ATOM 616 N ALA A 40 1.073 -3.413 3.946 1.00 0.00 N ATOM 617 CA ALA A 40 0.424 -2.126 3.960 1.00 0.00 C ATOM 618 C ALA A 40 -1.036 -2.360 4.323 1.00 0.00 C ATOM 619 O ALA A 40 -1.721 -3.128 3.644 1.00 0.00 O ATOM 620 CB ALA A 40 0.626 -1.515 2.568 1.00 0.00 C ATOM 0 H ALA A 40 0.473 -4.157 3.589 1.00 0.00 H new ATOM 0 HA ALA A 40 0.830 -1.428 4.692 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.150 -0.535 2.528 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.692 -1.409 2.368 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.179 -2.166 1.817 1.00 0.00 H new ATOM 626 N LEU A 41 -1.528 -1.733 5.390 1.00 0.00 N ATOM 627 CA LEU A 41 -2.911 -1.893 5.838 1.00 0.00 C ATOM 628 C LEU A 41 -3.701 -0.640 5.510 1.00 0.00 C ATOM 629 O LEU A 41 -3.143 0.460 5.534 1.00 0.00 O ATOM 630 CB LEU A 41 -2.973 -2.234 7.331 1.00 0.00 C ATOM 631 CG LEU A 41 -2.345 -3.613 7.615 1.00 0.00 C ATOM 632 CD1 LEU A 41 -0.865 -3.513 8.008 1.00 0.00 C ATOM 633 CD2 LEU A 41 -3.114 -4.334 8.716 1.00 0.00 C ATOM 0 H LEU A 41 -0.978 -1.099 5.969 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.363 -2.731 5.307 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.449 -1.468 7.904 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.011 -2.228 7.665 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.406 -4.182 6.687 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.471 -4.511 8.197 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.304 -3.049 7.197 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.768 -2.908 8.909 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.657 -5.306 8.903 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.087 -3.738 9.629 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.149 -4.474 8.405 1.00 0.00 H new ATOM 645 N VAL A 42 -4.992 -0.792 5.226 1.00 0.00 N ATOM 646 CA VAL A 42 -5.872 0.306 4.869 1.00 0.00 C ATOM 647 C VAL A 42 -7.087 0.319 5.783 1.00 0.00 C ATOM 648 O VAL A 42 -7.845 -0.654 5.828 1.00 0.00 O ATOM 649 CB VAL A 42 -6.308 0.165 3.396 1.00 0.00 C ATOM 650 CG1 VAL A 42 -6.779 1.521 2.884 1.00 0.00 C ATOM 651 CG2 VAL A 42 -5.212 -0.330 2.450 1.00 0.00 C ATOM 0 H VAL A 42 -5.459 -1.699 5.239 1.00 0.00 H new ATOM 0 HA VAL A 42 -5.338 1.248 4.990 1.00 0.00 H new ATOM 0 HB VAL A 42 -7.097 -0.587 3.395 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -7.089 1.429 1.843 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -7.621 1.864 3.485 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -5.964 2.241 2.958 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.609 -0.398 1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.375 0.368 2.465 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.870 -1.313 2.773 1.00 0.00 H new ATOM 661 N GLU A 43 -7.316 1.436 6.469 1.00 0.00 N ATOM 662 CA GLU A 43 -8.462 1.570 7.358 1.00 0.00 C ATOM 663 C GLU A 43 -9.685 2.068 6.580 1.00 0.00 C ATOM 664 O GLU A 43 -10.814 1.886 7.027 1.00 0.00 O ATOM 665 CB GLU A 43 -8.128 2.515 8.527 1.00 0.00 C ATOM 666 CG GLU A 43 -8.413 1.834 9.874 1.00 0.00 C ATOM 667 CD GLU A 43 -7.311 0.863 10.307 1.00 0.00 C ATOM 668 OE1 GLU A 43 -6.733 0.161 9.451 1.00 0.00 O ATOM 669 OE2 GLU A 43 -7.004 0.824 11.524 1.00 0.00 O ATOM 0 H GLU A 43 -6.720 2.262 6.424 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.700 0.591 7.773 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.079 2.808 8.476 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.718 3.428 8.443 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.536 2.599 10.641 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.358 1.294 9.808 1.00 0.00 H new ATOM 676 N GLY A 44 -9.468 2.677 5.407 1.00 0.00 N ATOM 677 CA GLY A 44 -10.505 3.226 4.532 1.00 0.00 C ATOM 678 C GLY A 44 -11.428 2.181 3.915 1.00 0.00 C ATOM 679 O GLY A 44 -11.337 0.988 4.216 1.00 0.00 O ATOM 0 H GLY A 44 -8.529 2.804 5.030 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.107 3.933 5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.026 3.789 3.730 1.00 0.00 H new ATOM 683 N THR A 45 -12.292 2.610 2.997 1.00 0.00 N ATOM 684 CA THR A 45 -13.267 1.757 2.341 1.00 0.00 C ATOM 685 C THR A 45 -13.016 1.563 0.844 1.00 0.00 C ATOM 686 O THR A 45 -13.857 0.968 0.166 1.00 0.00 O ATOM 687 CB THR A 45 -14.660 2.259 2.762 1.00 0.00 C ATOM 688 OG1 THR A 45 -15.626 1.228 2.721 1.00 0.00 O ATOM 689 CG2 THR A 45 -15.162 3.469 1.966 1.00 0.00 C ATOM 0 H THR A 45 -12.330 3.581 2.686 1.00 0.00 H new ATOM 0 HA THR A 45 -13.176 0.723 2.674 1.00 0.00 H new ATOM 0 HB THR A 45 -14.527 2.592 3.791 1.00 0.00 H new ATOM 0 HG1 THR A 45 -16.497 1.584 2.996 1.00 0.00 H new ATOM 0 HG21 THR A 45 -16.149 3.757 2.326 1.00 0.00 H new ATOM 0 HG22 THR A 45 -14.471 4.302 2.096 1.00 0.00 H new ATOM 0 HG23 THR A 45 -15.223 3.209 0.909 1.00 0.00 H new ATOM 697 N ALA A 46 -11.872 2.017 0.315 1.00 0.00 N ATOM 698 CA ALA A 46 -11.585 1.818 -1.097 1.00 0.00 C ATOM 699 C ALA A 46 -11.526 0.312 -1.411 1.00 0.00 C ATOM 700 O ALA A 46 -11.298 -0.507 -0.510 1.00 0.00 O ATOM 701 CB ALA A 46 -10.277 2.480 -1.504 1.00 0.00 C ATOM 0 H ALA A 46 -11.149 2.513 0.836 1.00 0.00 H new ATOM 0 HA ALA A 46 -12.388 2.283 -1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -10.098 2.309 -2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -10.337 3.552 -1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.458 2.054 -0.924 1.00 0.00 H new ATOM 707 N ASP A 47 -11.721 -0.060 -2.675 1.00 0.00 N ATOM 708 CA ASP A 47 -11.728 -1.447 -3.132 1.00 0.00 C ATOM 709 C ASP A 47 -10.323 -2.027 -3.213 1.00 0.00 C ATOM 710 O ASP A 47 -9.399 -1.328 -3.645 1.00 0.00 O ATOM 711 CB ASP A 47 -12.365 -1.563 -4.519 1.00 0.00 C ATOM 712 CG ASP A 47 -13.831 -1.970 -4.426 1.00 0.00 C ATOM 713 OD1 ASP A 47 -14.635 -1.189 -3.861 1.00 0.00 O ATOM 714 OD2 ASP A 47 -14.163 -3.060 -4.950 1.00 0.00 O ATOM 0 H ASP A 47 -11.882 0.611 -3.426 1.00 0.00 H new ATOM 0 HA ASP A 47 -12.309 -2.006 -2.398 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -12.283 -0.609 -5.039 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -11.819 -2.297 -5.111 1.00 0.00 H new ATOM 719 N PRO A 48 -10.152 -3.329 -2.928 1.00 0.00 N ATOM 720 CA PRO A 48 -8.844 -3.952 -2.975 1.00 0.00 C ATOM 721 C PRO A 48 -8.230 -3.943 -4.374 1.00 0.00 C ATOM 722 O PRO A 48 -7.021 -3.725 -4.491 1.00 0.00 O ATOM 723 CB PRO A 48 -9.023 -5.362 -2.408 1.00 0.00 C ATOM 724 CG PRO A 48 -10.514 -5.647 -2.551 1.00 0.00 C ATOM 725 CD PRO A 48 -11.149 -4.265 -2.433 1.00 0.00 C ATOM 0 HA PRO A 48 -8.127 -3.388 -2.379 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -8.426 -6.089 -2.958 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -8.708 -5.413 -1.366 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -10.744 -6.115 -3.508 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -10.871 -6.321 -1.773 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -12.067 -4.205 -3.018 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -11.415 -4.043 -1.399 1.00 0.00 H new ATOM 733 N LYS A 49 -9.047 -4.099 -5.420 1.00 0.00 N ATOM 734 CA LYS A 49 -8.570 -4.098 -6.799 1.00 0.00 C ATOM 735 C LYS A 49 -7.937 -2.752 -7.156 1.00 0.00 C ATOM 736 O LYS A 49 -6.915 -2.726 -7.842 1.00 0.00 O ATOM 737 CB LYS A 49 -9.694 -4.521 -7.763 1.00 0.00 C ATOM 738 CG LYS A 49 -10.940 -3.617 -7.731 1.00 0.00 C ATOM 739 CD LYS A 49 -12.004 -3.969 -8.777 1.00 0.00 C ATOM 740 CE LYS A 49 -12.942 -5.104 -8.345 1.00 0.00 C ATOM 741 NZ LYS A 49 -12.394 -6.456 -8.566 1.00 0.00 N ATOM 0 H LYS A 49 -10.055 -4.229 -5.331 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.780 -4.841 -6.904 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -9.298 -4.535 -8.778 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.995 -5.541 -7.524 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -11.390 -3.673 -6.740 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -10.628 -2.583 -7.881 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -12.598 -3.081 -8.991 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -11.508 -4.253 -9.705 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -13.174 -4.986 -7.286 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -13.882 -5.011 -8.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -13.175 -7.136 -8.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -11.821 -6.461 -9.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -11.799 -6.726 -7.757 1.00 0.00 H new ATOM 755 N ALA A 50 -8.509 -1.644 -6.676 1.00 0.00 N ATOM 756 CA ALA A 50 -7.993 -0.310 -6.943 1.00 0.00 C ATOM 757 C ALA A 50 -6.756 -0.038 -6.086 1.00 0.00 C ATOM 758 O ALA A 50 -5.815 0.597 -6.563 1.00 0.00 O ATOM 759 CB ALA A 50 -9.078 0.732 -6.653 1.00 0.00 C ATOM 0 H ALA A 50 -9.344 -1.653 -6.091 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.707 -0.244 -7.993 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -8.687 1.730 -6.854 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -9.942 0.545 -7.291 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -9.378 0.664 -5.607 1.00 0.00 H new ATOM 765 N LEU A 51 -6.768 -0.514 -4.835 1.00 0.00 N ATOM 766 CA LEU A 51 -5.689 -0.355 -3.865 1.00 0.00 C ATOM 767 C LEU A 51 -4.400 -0.976 -4.386 1.00 0.00 C ATOM 768 O LEU A 51 -3.370 -0.305 -4.409 1.00 0.00 O ATOM 769 CB LEU A 51 -6.068 -0.998 -2.515 1.00 0.00 C ATOM 770 CG LEU A 51 -7.089 -0.209 -1.679 1.00 0.00 C ATOM 771 CD1 LEU A 51 -7.639 -1.076 -0.542 1.00 0.00 C ATOM 772 CD2 LEU A 51 -6.436 1.021 -1.061 1.00 0.00 C ATOM 0 H LEU A 51 -7.559 -1.038 -4.462 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.531 0.713 -3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.469 -1.994 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -5.161 -1.127 -1.925 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.898 0.091 -2.345 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.360 -0.500 0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.129 -1.956 -0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.820 -1.390 0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.173 1.568 -0.473 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.614 0.711 -0.416 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -6.053 1.666 -1.852 1.00 0.00 H new ATOM 784 N VAL A 52 -4.447 -2.250 -4.790 1.00 0.00 N ATOM 785 CA VAL A 52 -3.278 -2.952 -5.303 1.00 0.00 C ATOM 786 C VAL A 52 -2.735 -2.216 -6.539 1.00 0.00 C ATOM 787 O VAL A 52 -1.536 -1.953 -6.616 1.00 0.00 O ATOM 788 CB VAL A 52 -3.612 -4.457 -5.506 1.00 0.00 C ATOM 789 CG1 VAL A 52 -4.526 -4.806 -6.676 1.00 0.00 C ATOM 790 CG2 VAL A 52 -2.361 -5.325 -5.634 1.00 0.00 C ATOM 0 H VAL A 52 -5.295 -2.817 -4.769 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.458 -2.943 -4.584 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.163 -4.674 -4.591 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.681 -5.885 -6.708 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -5.486 -4.305 -6.550 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.066 -4.478 -7.608 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.653 -6.366 -5.774 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.775 -4.994 -6.491 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.761 -5.235 -4.728 1.00 0.00 H new ATOM 800 N GLN A 53 -3.624 -1.806 -7.451 1.00 0.00 N ATOM 801 CA GLN A 53 -3.286 -1.116 -8.686 1.00 0.00 C ATOM 802 C GLN A 53 -2.447 0.140 -8.462 1.00 0.00 C ATOM 803 O GLN A 53 -1.407 0.284 -9.100 1.00 0.00 O ATOM 804 CB GLN A 53 -4.582 -0.776 -9.449 1.00 0.00 C ATOM 805 CG GLN A 53 -4.364 -0.592 -10.955 1.00 0.00 C ATOM 806 CD GLN A 53 -3.886 -1.883 -11.615 1.00 0.00 C ATOM 807 OE1 GLN A 53 -4.339 -2.974 -11.282 1.00 0.00 O ATOM 808 NE2 GLN A 53 -2.963 -1.796 -12.549 1.00 0.00 N ATOM 0 H GLN A 53 -4.627 -1.953 -7.340 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.667 -1.789 -9.279 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.310 -1.571 -9.288 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.010 0.137 -9.036 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -5.294 -0.267 -11.421 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.631 0.197 -11.124 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.594 -0.884 -12.818 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.617 -2.641 -13.004 1.00 0.00 H new ATOM 817 N ALA A 54 -2.876 1.025 -7.557 1.00 0.00 N ATOM 818 CA ALA A 54 -2.181 2.275 -7.269 1.00 0.00 C ATOM 819 C ALA A 54 -0.713 2.067 -6.891 1.00 0.00 C ATOM 820 O ALA A 54 0.146 2.861 -7.284 1.00 0.00 O ATOM 821 CB ALA A 54 -2.922 3.011 -6.151 1.00 0.00 C ATOM 0 H ALA A 54 -3.721 0.890 -7.002 1.00 0.00 H new ATOM 0 HA ALA A 54 -2.179 2.873 -8.181 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -2.409 3.947 -5.929 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.943 3.223 -6.469 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.943 2.388 -5.257 1.00 0.00 H new ATOM 827 N VAL A 55 -0.422 1.026 -6.109 1.00 0.00 N ATOM 828 CA VAL A 55 0.925 0.712 -5.664 1.00 0.00 C ATOM 829 C VAL A 55 1.763 0.274 -6.860 1.00 0.00 C ATOM 830 O VAL A 55 2.908 0.721 -6.997 1.00 0.00 O ATOM 831 CB VAL A 55 0.883 -0.351 -4.544 1.00 0.00 C ATOM 832 CG1 VAL A 55 2.279 -0.790 -4.069 1.00 0.00 C ATOM 833 CG2 VAL A 55 0.120 0.178 -3.324 1.00 0.00 C ATOM 0 H VAL A 55 -1.127 0.374 -5.766 1.00 0.00 H new ATOM 0 HA VAL A 55 1.397 1.597 -5.238 1.00 0.00 H new ATOM 0 HB VAL A 55 0.379 -1.213 -4.981 1.00 0.00 H new ATOM 0 HG11 VAL A 55 2.177 -1.537 -3.282 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.830 -1.217 -4.906 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.820 0.073 -3.681 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.102 -0.586 -2.547 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.616 1.071 -2.944 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.901 0.426 -3.613 1.00 0.00 H new ATOM 843 N GLU A 56 1.194 -0.567 -7.727 1.00 0.00 N ATOM 844 CA GLU A 56 1.874 -1.059 -8.909 1.00 0.00 C ATOM 845 C GLU A 56 2.207 0.065 -9.891 1.00 0.00 C ATOM 846 O GLU A 56 3.212 -0.051 -10.600 1.00 0.00 O ATOM 847 CB GLU A 56 1.048 -2.129 -9.627 1.00 0.00 C ATOM 848 CG GLU A 56 0.756 -3.392 -8.810 1.00 0.00 C ATOM 849 CD GLU A 56 0.242 -4.521 -9.710 1.00 0.00 C ATOM 850 OE1 GLU A 56 0.921 -4.834 -10.719 1.00 0.00 O ATOM 851 OE2 GLU A 56 -0.801 -5.136 -9.393 1.00 0.00 O ATOM 0 H GLU A 56 0.244 -0.923 -7.621 1.00 0.00 H new ATOM 0 HA GLU A 56 2.807 -1.502 -8.560 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.100 -1.687 -9.933 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.573 -2.419 -10.537 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.662 -3.715 -8.297 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.016 -3.169 -8.041 1.00 0.00 H new ATOM 858 N GLU A 57 1.419 1.147 -9.925 1.00 0.00 N ATOM 859 CA GLU A 57 1.666 2.261 -10.835 1.00 0.00 C ATOM 860 C GLU A 57 2.998 2.933 -10.509 1.00 0.00 C ATOM 861 O GLU A 57 3.695 3.382 -11.420 1.00 0.00 O ATOM 862 CB GLU A 57 0.542 3.304 -10.806 1.00 0.00 C ATOM 863 CG GLU A 57 -0.813 2.757 -11.264 1.00 0.00 C ATOM 864 CD GLU A 57 -1.608 3.764 -12.096 1.00 0.00 C ATOM 865 OE1 GLU A 57 -1.747 4.943 -11.710 1.00 0.00 O ATOM 866 OE2 GLU A 57 -2.135 3.379 -13.166 1.00 0.00 O ATOM 0 H GLU A 57 0.602 1.270 -9.327 1.00 0.00 H new ATOM 0 HA GLU A 57 1.701 1.842 -11.841 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.444 3.692 -9.792 1.00 0.00 H new ATOM 0 HB3 GLU A 57 0.820 4.143 -11.443 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.655 1.852 -11.851 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.399 2.472 -10.390 1.00 0.00 H new ATOM 873 N GLU A 58 3.378 3.011 -9.231 1.00 0.00 N ATOM 874 CA GLU A 58 4.645 3.614 -8.817 1.00 0.00 C ATOM 875 C GLU A 58 5.817 2.705 -9.231 1.00 0.00 C ATOM 876 O GLU A 58 6.956 3.168 -9.291 1.00 0.00 O ATOM 877 CB GLU A 58 4.656 3.822 -7.302 1.00 0.00 C ATOM 878 CG GLU A 58 3.747 4.948 -6.792 1.00 0.00 C ATOM 879 CD GLU A 58 4.263 6.371 -7.090 1.00 0.00 C ATOM 880 OE1 GLU A 58 5.168 6.858 -6.368 1.00 0.00 O ATOM 881 OE2 GLU A 58 3.668 7.080 -7.933 1.00 0.00 O ATOM 0 H GLU A 58 2.816 2.658 -8.456 1.00 0.00 H new ATOM 0 HA GLU A 58 4.754 4.582 -9.307 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.358 2.890 -6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 58 5.678 4.031 -6.987 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.760 4.832 -7.240 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.623 4.838 -5.715 1.00 0.00 H new ATOM 888 N GLY A 59 5.549 1.430 -9.542 1.00 0.00 N ATOM 889 CA GLY A 59 6.518 0.430 -9.973 1.00 0.00 C ATOM 890 C GLY A 59 6.750 -0.703 -8.978 1.00 0.00 C ATOM 891 O GLY A 59 7.467 -1.644 -9.318 1.00 0.00 O ATOM 0 H GLY A 59 4.601 1.056 -9.495 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.183 0.003 -10.918 1.00 0.00 H new ATOM 0 HA3 GLY A 59 7.469 0.925 -10.167 1.00 0.00 H new ATOM 895 N TYR A 60 6.186 -0.654 -7.769 1.00 0.00 N ATOM 896 CA TYR A 60 6.374 -1.705 -6.762 1.00 0.00 C ATOM 897 C TYR A 60 5.502 -2.921 -7.099 1.00 0.00 C ATOM 898 O TYR A 60 4.645 -2.833 -7.982 1.00 0.00 O ATOM 899 CB TYR A 60 6.029 -1.152 -5.371 1.00 0.00 C ATOM 900 CG TYR A 60 6.922 -0.004 -4.935 1.00 0.00 C ATOM 901 CD1 TYR A 60 8.168 -0.263 -4.335 1.00 0.00 C ATOM 902 CD2 TYR A 60 6.527 1.324 -5.171 1.00 0.00 C ATOM 903 CE1 TYR A 60 9.012 0.801 -3.971 1.00 0.00 C ATOM 904 CE2 TYR A 60 7.368 2.394 -4.824 1.00 0.00 C ATOM 905 CZ TYR A 60 8.618 2.133 -4.223 1.00 0.00 C ATOM 906 OH TYR A 60 9.461 3.154 -3.917 1.00 0.00 O ATOM 0 H TYR A 60 5.588 0.112 -7.460 1.00 0.00 H new ATOM 0 HA TYR A 60 7.416 -2.025 -6.762 1.00 0.00 H new ATOM 0 HB2 TYR A 60 4.992 -0.816 -5.370 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.104 -1.957 -4.640 1.00 0.00 H new ATOM 0 HD1 TYR A 60 8.477 -1.282 -4.154 1.00 0.00 H new ATOM 0 HD2 TYR A 60 5.567 1.524 -5.624 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.962 0.599 -3.498 1.00 0.00 H new ATOM 0 HE2 TYR A 60 7.060 3.411 -5.016 1.00 0.00 H new ATOM 0 HH TYR A 60 10.205 2.813 -3.378 1.00 0.00 H new ATOM 916 N LYS A 61 5.731 -4.077 -6.468 1.00 0.00 N ATOM 917 CA LYS A 61 4.914 -5.269 -6.699 1.00 0.00 C ATOM 918 C LYS A 61 3.913 -5.274 -5.557 1.00 0.00 C ATOM 919 O LYS A 61 4.324 -5.157 -4.398 1.00 0.00 O ATOM 920 CB LYS A 61 5.758 -6.558 -6.732 1.00 0.00 C ATOM 921 CG LYS A 61 4.934 -7.867 -6.719 1.00 0.00 C ATOM 922 CD LYS A 61 3.942 -8.042 -7.879 1.00 0.00 C ATOM 923 CE LYS A 61 4.662 -8.206 -9.221 1.00 0.00 C ATOM 924 NZ LYS A 61 3.742 -8.019 -10.358 1.00 0.00 N ATOM 0 H LYS A 61 6.481 -4.211 -5.789 1.00 0.00 H new ATOM 0 HA LYS A 61 4.424 -5.241 -7.672 1.00 0.00 H new ATOM 0 HB2 LYS A 61 6.382 -6.546 -7.626 1.00 0.00 H new ATOM 0 HB3 LYS A 61 6.430 -6.559 -5.874 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.625 -8.710 -6.726 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.380 -7.917 -5.781 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.315 -8.914 -7.693 1.00 0.00 H new ATOM 0 HD3 LYS A 61 3.280 -7.178 -7.925 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.476 -7.484 -9.288 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.111 -9.198 -9.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 4.264 -8.137 -11.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 2.979 -8.724 -10.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 3.333 -7.063 -10.320 1.00 0.00 H new ATOM 938 N ALA A 62 2.624 -5.396 -5.864 1.00 0.00 N ATOM 939 CA ALA A 62 1.580 -5.427 -4.856 1.00 0.00 C ATOM 940 C ALA A 62 0.688 -6.640 -5.070 1.00 0.00 C ATOM 941 O ALA A 62 0.464 -7.053 -6.210 1.00 0.00 O ATOM 942 CB ALA A 62 0.784 -4.128 -4.942 1.00 0.00 C ATOM 0 H ALA A 62 2.279 -5.476 -6.820 1.00 0.00 H new ATOM 0 HA ALA A 62 2.015 -5.511 -3.860 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.006 -4.135 -4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 62 1.448 -3.282 -4.763 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.340 -4.038 -5.934 1.00 0.00 H new ATOM 948 N GLU A 63 0.170 -7.193 -3.975 1.00 0.00 N ATOM 949 CA GLU A 63 -0.717 -8.340 -3.961 1.00 0.00 C ATOM 950 C GLU A 63 -1.525 -8.285 -2.664 1.00 0.00 C ATOM 951 O GLU A 63 -1.025 -7.845 -1.622 1.00 0.00 O ATOM 952 CB GLU A 63 0.071 -9.652 -4.152 1.00 0.00 C ATOM 953 CG GLU A 63 1.081 -9.965 -3.034 1.00 0.00 C ATOM 954 CD GLU A 63 1.946 -11.204 -3.303 1.00 0.00 C ATOM 955 OE1 GLU A 63 1.759 -11.909 -4.321 1.00 0.00 O ATOM 956 OE2 GLU A 63 2.822 -11.497 -2.451 1.00 0.00 O ATOM 0 H GLU A 63 0.368 -6.836 -3.040 1.00 0.00 H new ATOM 0 HA GLU A 63 -1.414 -8.312 -4.799 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -0.637 -10.478 -4.225 1.00 0.00 H new ATOM 0 HB3 GLU A 63 0.604 -9.605 -5.102 1.00 0.00 H new ATOM 0 HG2 GLU A 63 1.733 -9.103 -2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 63 0.539 -10.109 -2.099 1.00 0.00 H new ATOM 963 N VAL A 64 -2.797 -8.671 -2.736 1.00 0.00 N ATOM 964 CA VAL A 64 -3.727 -8.669 -1.608 1.00 0.00 C ATOM 965 C VAL A 64 -3.625 -9.965 -0.796 1.00 0.00 C ATOM 966 O VAL A 64 -3.336 -11.038 -1.325 1.00 0.00 O ATOM 967 CB VAL A 64 -5.137 -8.344 -2.147 1.00 0.00 C ATOM 968 CG1 VAL A 64 -5.763 -9.472 -2.964 1.00 0.00 C ATOM 969 CG2 VAL A 64 -6.124 -7.914 -1.057 1.00 0.00 C ATOM 0 H VAL A 64 -3.221 -9.002 -3.603 1.00 0.00 H new ATOM 0 HA VAL A 64 -3.470 -7.893 -0.887 1.00 0.00 H new ATOM 0 HB VAL A 64 -4.959 -7.499 -2.812 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -6.752 -9.167 -3.307 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -5.132 -9.691 -3.825 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -5.853 -10.364 -2.344 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -7.094 -7.701 -1.507 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -6.231 -8.716 -0.326 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -5.750 -7.018 -0.561 1.00 0.00 H new ATOM 979 N LEU A 65 -3.899 -9.872 0.508 1.00 0.00 N ATOM 980 CA LEU A 65 -3.857 -10.987 1.462 1.00 0.00 C ATOM 981 C LEU A 65 -5.252 -11.224 2.064 1.00 0.00 C ATOM 982 O LEU A 65 -5.380 -11.672 3.210 1.00 0.00 O ATOM 983 CB LEU A 65 -2.803 -10.702 2.557 1.00 0.00 C ATOM 984 CG LEU A 65 -1.355 -10.488 2.079 1.00 0.00 C ATOM 985 CD1 LEU A 65 -0.475 -10.161 3.294 1.00 0.00 C ATOM 986 CD2 LEU A 65 -0.785 -11.705 1.337 1.00 0.00 C ATOM 0 H LEU A 65 -4.165 -8.990 0.945 1.00 0.00 H new ATOM 0 HA LEU A 65 -3.563 -11.899 0.943 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -3.115 -9.815 3.108 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -2.810 -11.533 3.262 1.00 0.00 H new ATOM 0 HG LEU A 65 -1.360 -9.662 1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.554 -10.007 2.967 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.842 -9.255 3.776 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.511 -10.989 4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 65 0.238 -11.494 1.025 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -0.791 -12.571 1.999 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.396 -11.915 0.459 1.00 0.00 H new ATOM 998 N ALA A 66 -6.305 -10.843 1.338 1.00 0.00 N ATOM 999 CA ALA A 66 -7.705 -10.951 1.713 1.00 0.00 C ATOM 1000 C ALA A 66 -8.485 -11.528 0.546 1.00 0.00 C ATOM 1001 O ALA A 66 -9.482 -12.233 0.819 1.00 0.00 O ATOM 1002 CB ALA A 66 -8.232 -9.558 2.077 1.00 0.00 C ATOM 0 H ALA A 66 -6.189 -10.425 0.415 1.00 0.00 H new ATOM 0 HA ALA A 66 -7.820 -11.609 2.575 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -9.282 -9.629 2.360 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -7.657 -9.158 2.913 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -8.132 -8.895 1.218 1.00 0.00 H new