USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 504 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 26 SER OG : rot 46:sc= 0.31 USER MOD Set 1.2: A 66 GLN : amide:sc= -1.5! C(o=-1.2!,f=-6.3!) USER MOD Set 2.1: A 39 GLN : amide:sc= -0.428 K(o=-0.37,f=-3.3!) USER MOD Set 2.2: A 44 THR OG1 : rot 105:sc= 0.0609 USER MOD Set 3.1: A 35 GLN : amide:sc= -1.23! C(o=-1.2!,f=-2.7!) USER MOD Set 3.2: A 48 THR OG1 : rot 141:sc= 0.077 USER MOD Set 4.1: A 15 SER OG : rot -100:sc= 1.62 USER MOD Set 4.2: A 19 CYS SG : rot 180:sc= 1.14 USER MOD Single : A 4 MET CE :methyl -134:sc= -1.48 (180deg=-3.07!) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.0197 F(o=-1.2!,f=-0.02) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 14 MET CE :methyl 152:sc= -1.64! (180deg=-3) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0565 X(o=-0.056,f=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot -75:sc= 0.832 USER MOD Single : A 28 LYS NZ :NH3+ -161:sc= -0.0755 (180deg=-0.409) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 37 LYS NZ :NH3+ -148:sc= -1.01! (180deg=-3.49!) USER MOD Single : A 51 SER OG : rot -20:sc= 0.601 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -81:sc= 1.47 USER MOD Single : A 57 LYS NZ :NH3+ -164:sc= -0.0227 (180deg=-0.273) USER MOD Single : A 68 TYR OH : rot 127:sc= 0.229 USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 17.034 -3.810 1.304 1.00 0.00 N ATOM 29 CA ALA A 3 16.280 -3.456 2.509 1.00 0.00 C ATOM 30 C ALA A 3 14.778 -3.568 2.256 1.00 0.00 C ATOM 31 O ALA A 3 14.104 -2.578 1.956 1.00 0.00 O ATOM 32 CB ALA A 3 16.648 -2.060 3.007 1.00 0.00 C ATOM 0 HA ALA A 3 16.549 -4.165 3.292 1.00 0.00 H new ATOM 0 HB1 ALA A 3 16.070 -1.829 3.902 1.00 0.00 H new ATOM 0 HB2 ALA A 3 17.712 -2.026 3.243 1.00 0.00 H new ATOM 0 HB3 ALA A 3 16.425 -1.327 2.232 1.00 0.00 H new ATOM 38 N MET A 4 14.267 -4.785 2.364 1.00 0.00 N ATOM 39 CA MET A 4 12.870 -5.058 2.064 1.00 0.00 C ATOM 40 C MET A 4 12.004 -4.833 3.292 1.00 0.00 C ATOM 41 O MET A 4 11.970 -5.663 4.201 1.00 0.00 O ATOM 42 CB MET A 4 12.692 -6.492 1.557 1.00 0.00 C ATOM 43 CG MET A 4 13.540 -6.824 0.342 1.00 0.00 C ATOM 44 SD MET A 4 13.212 -5.741 -1.064 1.00 0.00 S ATOM 45 CE MET A 4 11.484 -6.092 -1.379 1.00 0.00 C ATOM 0 H MET A 4 14.802 -5.602 2.658 1.00 0.00 H new ATOM 0 HA MET A 4 12.556 -4.369 1.280 1.00 0.00 H new ATOM 0 HB2 MET A 4 12.940 -7.185 2.361 1.00 0.00 H new ATOM 0 HB3 MET A 4 11.642 -6.652 1.310 1.00 0.00 H new ATOM 0 HG2 MET A 4 14.594 -6.752 0.611 1.00 0.00 H new ATOM 0 HG3 MET A 4 13.356 -7.857 0.048 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.332 -6.241 -2.448 1.00 0.00 H new ATOM 0 HE2 MET A 4 11.192 -6.994 -0.842 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.875 -5.254 -1.039 1.00 0.00 H new ATOM 55 N GLU A 5 11.323 -3.700 3.322 1.00 0.00 N ATOM 56 CA GLU A 5 10.452 -3.356 4.436 1.00 0.00 C ATOM 57 C GLU A 5 9.038 -3.861 4.175 1.00 0.00 C ATOM 58 O GLU A 5 8.374 -3.404 3.246 1.00 0.00 O ATOM 59 CB GLU A 5 10.426 -1.838 4.638 1.00 0.00 C ATOM 60 CG GLU A 5 11.778 -1.237 4.995 1.00 0.00 C ATOM 61 CD GLU A 5 12.209 -1.550 6.412 1.00 0.00 C ATOM 62 OE1 GLU A 5 12.820 -2.615 6.634 1.00 0.00 O ATOM 63 OE2 GLU A 5 11.939 -0.730 7.312 1.00 0.00 O ATOM 0 H GLU A 5 11.356 -2.998 2.583 1.00 0.00 H new ATOM 0 HA GLU A 5 10.840 -3.830 5.338 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.060 -1.367 3.726 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.714 -1.599 5.428 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.531 -1.612 4.301 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.735 -0.156 4.865 1.00 0.00 H new ATOM 70 N GLN A 6 8.588 -4.816 4.974 1.00 0.00 N ATOM 71 CA GLN A 6 7.226 -5.310 4.855 1.00 0.00 C ATOM 72 C GLN A 6 6.357 -4.698 5.943 1.00 0.00 C ATOM 73 O GLN A 6 6.575 -4.940 7.131 1.00 0.00 O ATOM 74 CB GLN A 6 7.176 -6.834 4.948 1.00 0.00 C ATOM 75 CG GLN A 6 5.789 -7.395 4.675 1.00 0.00 C ATOM 76 CD GLN A 6 5.694 -8.892 4.886 1.00 0.00 C ATOM 77 OE1 GLN A 6 6.471 -9.413 5.823 1.00 0.00 O flip ATOM 78 NE2 GLN A 6 4.916 -9.574 4.221 1.00 0.00 N flip ATOM 0 H GLN A 6 9.141 -5.261 5.706 1.00 0.00 H new ATOM 0 HA GLN A 6 6.846 -5.019 3.876 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.882 -7.260 4.236 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.499 -7.144 5.942 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.069 -6.897 5.325 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.506 -7.161 3.649 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.334 -9.134 3.508 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.853 -10.579 4.383 1.00 0.00 H new ATOM 87 N LEU A 7 5.381 -3.907 5.536 1.00 0.00 N ATOM 88 CA LEU A 7 4.515 -3.222 6.479 1.00 0.00 C ATOM 89 C LEU A 7 3.050 -3.516 6.192 1.00 0.00 C ATOM 90 O LEU A 7 2.655 -3.708 5.040 1.00 0.00 O ATOM 91 CB LEU A 7 4.766 -1.712 6.431 1.00 0.00 C ATOM 92 CG LEU A 7 6.149 -1.267 6.915 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.321 0.231 6.734 1.00 0.00 C ATOM 94 CD2 LEU A 7 6.351 -1.648 8.374 1.00 0.00 C ATOM 0 H LEU A 7 5.168 -3.723 4.556 1.00 0.00 H new ATOM 0 HA LEU A 7 4.748 -3.591 7.478 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.630 -1.369 5.405 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.009 -1.214 7.037 1.00 0.00 H new ATOM 0 HG LEU A 7 6.902 -1.777 6.315 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.310 0.529 7.083 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.218 0.484 5.679 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.559 0.757 7.310 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.339 -1.324 8.701 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.589 -1.164 8.985 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.269 -2.730 8.482 1.00 0.00 H new ATOM 106 N THR A 8 2.256 -3.569 7.247 1.00 0.00 N ATOM 107 CA THR A 8 0.824 -3.766 7.125 1.00 0.00 C ATOM 108 C THR A 8 0.085 -2.494 7.520 1.00 0.00 C ATOM 109 O THR A 8 -0.009 -2.159 8.700 1.00 0.00 O ATOM 110 CB THR A 8 0.348 -4.934 8.009 1.00 0.00 C ATOM 111 OG1 THR A 8 1.118 -6.108 7.715 1.00 0.00 O ATOM 112 CG2 THR A 8 -1.133 -5.218 7.787 1.00 0.00 C ATOM 0 H THR A 8 2.585 -3.477 8.208 1.00 0.00 H new ATOM 0 HA THR A 8 0.605 -4.007 6.085 1.00 0.00 H new ATOM 0 HB THR A 8 0.490 -4.656 9.053 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.814 -6.849 8.280 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.444 -6.047 8.423 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.715 -4.331 8.037 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.301 -5.480 6.742 1.00 0.00 H new ATOM 120 N LEU A 9 -0.415 -1.778 6.530 1.00 0.00 N ATOM 121 CA LEU A 9 -1.143 -0.546 6.776 1.00 0.00 C ATOM 122 C LEU A 9 -2.635 -0.819 6.842 1.00 0.00 C ATOM 123 O LEU A 9 -3.153 -1.651 6.098 1.00 0.00 O ATOM 124 CB LEU A 9 -0.860 0.507 5.690 1.00 0.00 C ATOM 125 CG LEU A 9 -0.910 0.009 4.241 1.00 0.00 C ATOM 126 CD1 LEU A 9 -1.285 1.147 3.306 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.434 -0.575 3.827 1.00 0.00 C ATOM 0 H LEU A 9 -0.330 -2.029 5.545 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.801 -0.150 7.732 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.582 1.316 5.800 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.127 0.933 5.873 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.667 -0.772 4.175 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.317 0.780 2.280 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.265 1.537 3.582 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.543 1.942 3.384 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.377 -0.923 2.795 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.205 0.191 3.910 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.683 -1.412 4.479 1.00 0.00 H new ATOM 139 N GLN A 10 -3.317 -0.141 7.747 1.00 0.00 N ATOM 140 CA GLN A 10 -4.769 -0.203 7.792 1.00 0.00 C ATOM 141 C GLN A 10 -5.332 0.785 6.783 1.00 0.00 C ATOM 142 O GLN A 10 -4.726 1.824 6.535 1.00 0.00 O ATOM 143 CB GLN A 10 -5.301 0.108 9.195 1.00 0.00 C ATOM 144 CG GLN A 10 -4.935 1.490 9.697 1.00 0.00 C ATOM 145 CD GLN A 10 -5.740 1.901 10.915 1.00 0.00 C ATOM 146 OE1 GLN A 10 -6.156 1.060 11.713 1.00 0.00 O ATOM 147 NE2 GLN A 10 -5.981 3.195 11.057 1.00 0.00 N ATOM 0 H GLN A 10 -2.893 0.456 8.457 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.087 -1.215 7.542 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.386 0.009 9.192 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.915 -0.635 9.892 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.873 1.514 9.943 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.094 2.216 8.899 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.618 3.859 10.373 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.530 3.528 11.850 1.00 0.00 H new ATOM 156 N VAL A 11 -6.458 0.455 6.183 1.00 0.00 N ATOM 157 CA VAL A 11 -7.049 1.319 5.176 1.00 0.00 C ATOM 158 C VAL A 11 -8.534 1.548 5.440 1.00 0.00 C ATOM 159 O VAL A 11 -9.355 0.631 5.349 1.00 0.00 O ATOM 160 CB VAL A 11 -6.821 0.758 3.749 1.00 0.00 C ATOM 161 CG1 VAL A 11 -7.015 -0.747 3.715 1.00 0.00 C ATOM 162 CG2 VAL A 11 -7.745 1.428 2.743 1.00 0.00 C ATOM 0 H VAL A 11 -6.981 -0.400 6.372 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.547 2.284 5.241 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.790 0.979 3.472 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.849 -1.112 2.702 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.305 -1.221 4.393 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.031 -0.990 4.026 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.563 1.015 1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.782 1.249 3.026 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.552 2.501 2.730 1.00 0.00 H new ATOM 172 N GLU A 12 -8.863 2.778 5.796 1.00 0.00 N ATOM 173 CA GLU A 12 -10.244 3.174 6.006 1.00 0.00 C ATOM 174 C GLU A 12 -10.878 3.625 4.697 1.00 0.00 C ATOM 175 O GLU A 12 -10.494 4.648 4.126 1.00 0.00 O ATOM 176 CB GLU A 12 -10.322 4.288 7.048 1.00 0.00 C ATOM 177 CG GLU A 12 -9.990 3.823 8.456 1.00 0.00 C ATOM 178 CD GLU A 12 -11.077 2.953 9.054 1.00 0.00 C ATOM 179 OE1 GLU A 12 -11.346 1.857 8.521 1.00 0.00 O ATOM 180 OE2 GLU A 12 -11.668 3.361 10.073 1.00 0.00 O ATOM 0 H GLU A 12 -8.185 3.525 5.947 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.798 2.311 6.375 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.636 5.087 6.766 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -11.326 4.712 7.041 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.053 3.267 8.439 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.833 4.693 9.094 1.00 0.00 H new ATOM 187 N GLY A 13 -11.827 2.835 4.221 1.00 0.00 N ATOM 188 CA GLY A 13 -12.546 3.169 3.013 1.00 0.00 C ATOM 189 C GLY A 13 -13.091 1.939 2.325 1.00 0.00 C ATOM 190 O GLY A 13 -13.995 1.277 2.845 1.00 0.00 O ATOM 0 H GLY A 13 -12.114 1.958 4.657 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.367 3.844 3.254 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.883 3.703 2.332 1.00 0.00 H new ATOM 194 N MET A 14 -12.515 1.626 1.168 1.00 0.00 N ATOM 195 CA MET A 14 -12.908 0.478 0.365 1.00 0.00 C ATOM 196 C MET A 14 -14.353 0.583 -0.118 1.00 0.00 C ATOM 197 O MET A 14 -14.994 1.629 0.007 1.00 0.00 O ATOM 198 CB MET A 14 -12.713 -0.818 1.145 1.00 0.00 C ATOM 199 CG MET A 14 -11.263 -1.206 1.372 1.00 0.00 C ATOM 200 SD MET A 14 -11.116 -2.723 2.335 1.00 0.00 S ATOM 201 CE MET A 14 -9.361 -3.045 2.199 1.00 0.00 C ATOM 0 H MET A 14 -11.755 2.169 0.759 1.00 0.00 H new ATOM 0 HA MET A 14 -12.263 0.469 -0.514 1.00 0.00 H new ATOM 0 HB2 MET A 14 -13.206 -0.722 2.113 1.00 0.00 H new ATOM 0 HB3 MET A 14 -13.213 -1.627 0.612 1.00 0.00 H new ATOM 0 HG2 MET A 14 -10.767 -1.337 0.410 1.00 0.00 H new ATOM 0 HG3 MET A 14 -10.747 -0.397 1.889 1.00 0.00 H new ATOM 0 HE1 MET A 14 -9.023 -3.596 3.077 1.00 0.00 H new ATOM 0 HE2 MET A 14 -9.168 -3.635 1.303 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.822 -2.100 2.134 1.00 0.00 H new ATOM 211 N SER A 15 -14.849 -0.507 -0.685 1.00 0.00 N ATOM 212 CA SER A 15 -16.208 -0.570 -1.195 1.00 0.00 C ATOM 213 C SER A 15 -16.657 -2.026 -1.290 1.00 0.00 C ATOM 214 O SER A 15 -17.447 -2.500 -0.476 1.00 0.00 O ATOM 215 CB SER A 15 -16.288 0.109 -2.564 1.00 0.00 C ATOM 216 OG SER A 15 -15.273 -0.373 -3.438 1.00 0.00 O ATOM 0 H SER A 15 -14.320 -1.371 -0.804 1.00 0.00 H new ATOM 0 HA SER A 15 -16.873 -0.043 -0.511 1.00 0.00 H new ATOM 0 HB2 SER A 15 -17.268 -0.072 -3.006 1.00 0.00 H new ATOM 0 HB3 SER A 15 -16.186 1.188 -2.444 1.00 0.00 H new ATOM 0 HG SER A 15 -14.532 0.268 -3.464 1.00 0.00 H new ATOM 222 N CYS A 16 -16.131 -2.729 -2.280 1.00 0.00 N ATOM 223 CA CYS A 16 -16.368 -4.154 -2.429 1.00 0.00 C ATOM 224 C CYS A 16 -15.209 -4.797 -3.180 1.00 0.00 C ATOM 225 O CYS A 16 -14.571 -5.721 -2.680 1.00 0.00 O ATOM 226 CB CYS A 16 -17.686 -4.417 -3.165 1.00 0.00 C ATOM 227 SG CYS A 16 -18.086 -6.171 -3.358 1.00 0.00 S ATOM 0 H CYS A 16 -15.530 -2.329 -3.000 1.00 0.00 H new ATOM 0 HA CYS A 16 -16.441 -4.596 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -18.496 -3.928 -2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -17.637 -3.956 -4.151 1.00 0.00 H new ATOM 0 HG CYS A 16 -19.216 -6.291 -3.989 1.00 0.00 H new ATOM 233 N GLY A 17 -14.929 -4.291 -4.378 1.00 0.00 N ATOM 234 CA GLY A 17 -13.851 -4.842 -5.172 1.00 0.00 C ATOM 235 C GLY A 17 -13.053 -3.786 -5.918 1.00 0.00 C ATOM 236 O GLY A 17 -11.844 -3.931 -6.092 1.00 0.00 O ATOM 0 H GLY A 17 -15.428 -3.513 -4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.180 -5.402 -4.521 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -14.264 -5.550 -5.890 1.00 0.00 H new ATOM 240 N HIS A 18 -13.717 -2.718 -6.348 1.00 0.00 N ATOM 241 CA HIS A 18 -13.056 -1.686 -7.146 1.00 0.00 C ATOM 242 C HIS A 18 -11.947 -1.002 -6.345 1.00 0.00 C ATOM 243 O HIS A 18 -10.820 -0.872 -6.821 1.00 0.00 O ATOM 244 CB HIS A 18 -14.069 -0.649 -7.642 1.00 0.00 C ATOM 245 CG HIS A 18 -13.522 0.291 -8.678 1.00 0.00 C ATOM 246 ND1 HIS A 18 -13.838 0.193 -10.016 1.00 0.00 N ATOM 247 CD2 HIS A 18 -12.686 1.352 -8.571 1.00 0.00 C ATOM 248 CE1 HIS A 18 -13.223 1.149 -10.684 1.00 0.00 C ATOM 249 NE2 HIS A 18 -12.517 1.863 -9.831 1.00 0.00 N ATOM 0 H HIS A 18 -14.704 -2.543 -6.160 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.606 -2.172 -8.012 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.932 -1.169 -8.057 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -14.426 -0.068 -6.791 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -12.237 1.725 -7.662 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -13.287 1.318 -11.749 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -11.937 2.667 -10.070 1.00 0.00 H new ATOM 258 N CYS A 19 -12.268 -0.577 -5.125 1.00 0.00 N ATOM 259 CA CYS A 19 -11.283 0.074 -4.262 1.00 0.00 C ATOM 260 C CYS A 19 -10.144 -0.879 -3.906 1.00 0.00 C ATOM 261 O CYS A 19 -9.034 -0.445 -3.603 1.00 0.00 O ATOM 262 CB CYS A 19 -11.940 0.589 -2.980 1.00 0.00 C ATOM 263 SG CYS A 19 -13.133 1.919 -3.237 1.00 0.00 S ATOM 0 H CYS A 19 -13.196 -0.670 -4.713 1.00 0.00 H new ATOM 0 HA CYS A 19 -10.872 0.918 -4.816 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -12.442 -0.242 -2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -11.162 0.941 -2.303 1.00 0.00 H new ATOM 0 HG CYS A 19 -13.632 2.281 -2.093 1.00 0.00 H new ATOM 269 N VAL A 20 -10.426 -2.176 -3.959 1.00 0.00 N ATOM 270 CA VAL A 20 -9.437 -3.199 -3.642 1.00 0.00 C ATOM 271 C VAL A 20 -8.256 -3.124 -4.605 1.00 0.00 C ATOM 272 O VAL A 20 -7.113 -2.924 -4.193 1.00 0.00 O ATOM 273 CB VAL A 20 -10.064 -4.610 -3.700 1.00 0.00 C ATOM 274 CG1 VAL A 20 -9.039 -5.686 -3.390 1.00 0.00 C ATOM 275 CG2 VAL A 20 -11.240 -4.708 -2.746 1.00 0.00 C ATOM 0 H VAL A 20 -11.340 -2.546 -4.221 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.082 -3.013 -2.628 1.00 0.00 H new ATOM 0 HB VAL A 20 -10.421 -4.773 -4.717 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.514 -6.666 -3.440 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.229 -5.638 -4.118 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -8.637 -5.528 -2.389 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.670 -5.708 -2.800 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.901 -4.513 -1.729 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.996 -3.973 -3.023 1.00 0.00 H new ATOM 285 N ASN A 21 -8.543 -3.255 -5.893 1.00 0.00 N ATOM 286 CA ASN A 21 -7.500 -3.203 -6.911 1.00 0.00 C ATOM 287 C ASN A 21 -7.002 -1.776 -7.100 1.00 0.00 C ATOM 288 O ASN A 21 -5.876 -1.556 -7.555 1.00 0.00 O ATOM 289 CB ASN A 21 -8.009 -3.769 -8.241 1.00 0.00 C ATOM 290 CG ASN A 21 -8.321 -5.251 -8.157 1.00 0.00 C ATOM 291 OD1 ASN A 21 -9.446 -5.643 -7.850 1.00 0.00 O ATOM 292 ND2 ASN A 21 -7.325 -6.084 -8.422 1.00 0.00 N ATOM 0 H ASN A 21 -9.485 -3.398 -6.258 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.667 -3.818 -6.571 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.906 -3.228 -8.543 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.260 -3.601 -9.015 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.477 -7.092 -8.375 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.407 -5.718 -8.673 1.00 0.00 H new ATOM 299 N ALA A 22 -7.842 -0.807 -6.745 1.00 0.00 N ATOM 300 CA ALA A 22 -7.454 0.594 -6.807 1.00 0.00 C ATOM 301 C ALA A 22 -6.279 0.863 -5.876 1.00 0.00 C ATOM 302 O ALA A 22 -5.224 1.314 -6.316 1.00 0.00 O ATOM 303 CB ALA A 22 -8.625 1.497 -6.457 1.00 0.00 C ATOM 0 H ALA A 22 -8.793 -0.968 -6.413 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.147 0.816 -7.829 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.310 2.539 -6.510 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.439 1.328 -7.162 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.968 1.273 -5.447 1.00 0.00 H new ATOM 309 N ILE A 23 -6.450 0.561 -4.592 1.00 0.00 N ATOM 310 CA ILE A 23 -5.391 0.789 -3.619 1.00 0.00 C ATOM 311 C ILE A 23 -4.215 -0.153 -3.872 1.00 0.00 C ATOM 312 O ILE A 23 -3.053 0.224 -3.680 1.00 0.00 O ATOM 313 CB ILE A 23 -5.886 0.644 -2.158 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.750 0.967 -1.181 1.00 0.00 C ATOM 315 CG2 ILE A 23 -6.435 -0.755 -1.897 1.00 0.00 C ATOM 316 CD1 ILE A 23 -5.158 0.903 0.273 1.00 0.00 C ATOM 0 H ILE A 23 -7.305 0.161 -4.205 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.061 1.820 -3.749 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.698 1.354 -2.002 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.929 0.269 -1.349 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.370 1.965 -1.398 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.774 -0.826 -0.864 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.272 -0.948 -2.568 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.651 -1.492 -2.073 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.301 1.144 0.902 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.957 1.621 0.459 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.510 -0.101 0.508 1.00 0.00 H new ATOM 328 N GLU A 24 -4.524 -1.371 -4.322 1.00 0.00 N ATOM 329 CA GLU A 24 -3.496 -2.347 -4.661 1.00 0.00 C ATOM 330 C GLU A 24 -2.499 -1.745 -5.644 1.00 0.00 C ATOM 331 O GLU A 24 -1.296 -1.768 -5.406 1.00 0.00 O ATOM 332 CB GLU A 24 -4.122 -3.617 -5.249 1.00 0.00 C ATOM 333 CG GLU A 24 -3.099 -4.626 -5.751 1.00 0.00 C ATOM 334 CD GLU A 24 -3.735 -5.859 -6.362 1.00 0.00 C ATOM 335 OE1 GLU A 24 -4.216 -5.779 -7.515 1.00 0.00 O ATOM 336 OE2 GLU A 24 -3.740 -6.917 -5.702 1.00 0.00 O ATOM 0 H GLU A 24 -5.479 -1.701 -4.459 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.968 -2.618 -3.747 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.744 -4.090 -4.489 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.780 -3.340 -6.072 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.459 -4.148 -6.493 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.457 -4.927 -4.923 1.00 0.00 H new ATOM 343 N SER A 25 -2.998 -1.194 -6.742 1.00 0.00 N ATOM 344 CA SER A 25 -2.124 -0.554 -7.712 1.00 0.00 C ATOM 345 C SER A 25 -1.601 0.785 -7.209 1.00 0.00 C ATOM 346 O SER A 25 -0.502 1.178 -7.567 1.00 0.00 O ATOM 347 CB SER A 25 -2.812 -0.358 -9.053 1.00 0.00 C ATOM 348 OG SER A 25 -4.112 0.187 -8.887 1.00 0.00 O ATOM 0 H SER A 25 -3.990 -1.177 -6.980 1.00 0.00 H new ATOM 0 HA SER A 25 -1.279 -1.229 -7.849 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.214 0.305 -9.678 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.879 -1.313 -9.574 1.00 0.00 H new ATOM 0 HG SER A 25 -4.718 -0.507 -8.553 1.00 0.00 H new ATOM 354 N SER A 26 -2.379 1.485 -6.386 1.00 0.00 N ATOM 355 CA SER A 26 -1.946 2.780 -5.865 1.00 0.00 C ATOM 356 C SER A 26 -0.576 2.660 -5.208 1.00 0.00 C ATOM 357 O SER A 26 0.272 3.532 -5.367 1.00 0.00 O ATOM 358 CB SER A 26 -2.962 3.334 -4.864 1.00 0.00 C ATOM 359 OG SER A 26 -4.205 3.604 -5.489 1.00 0.00 O ATOM 0 H SER A 26 -3.300 1.183 -6.069 1.00 0.00 H new ATOM 0 HA SER A 26 -1.875 3.473 -6.703 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.107 2.618 -4.055 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.572 4.247 -4.415 1.00 0.00 H new ATOM 0 HG SER A 26 -4.455 2.848 -6.061 1.00 0.00 H new ATOM 365 N VAL A 27 -0.366 1.578 -4.471 1.00 0.00 N ATOM 366 CA VAL A 27 0.948 1.287 -3.920 1.00 0.00 C ATOM 367 C VAL A 27 1.829 0.571 -4.943 1.00 0.00 C ATOM 368 O VAL A 27 2.995 0.900 -5.111 1.00 0.00 O ATOM 369 CB VAL A 27 0.840 0.448 -2.631 1.00 0.00 C ATOM 370 CG1 VAL A 27 0.038 -0.819 -2.849 1.00 0.00 C ATOM 371 CG2 VAL A 27 2.217 0.124 -2.075 1.00 0.00 C ATOM 0 H VAL A 27 -1.085 0.891 -4.242 1.00 0.00 H new ATOM 0 HA VAL A 27 1.414 2.240 -3.671 1.00 0.00 H new ATOM 0 HB VAL A 27 0.306 1.052 -1.897 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.014 -1.381 -1.917 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.970 -0.560 -3.174 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.520 -1.428 -3.614 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.112 -0.468 -1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.784 -0.442 -2.814 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.744 1.050 -1.846 1.00 0.00 H new ATOM 381 N LYS A 28 1.246 -0.400 -5.626 1.00 0.00 N ATOM 382 CA LYS A 28 1.982 -1.241 -6.582 1.00 0.00 C ATOM 383 C LYS A 28 2.657 -0.413 -7.687 1.00 0.00 C ATOM 384 O LYS A 28 3.789 -0.707 -8.079 1.00 0.00 O ATOM 385 CB LYS A 28 1.043 -2.285 -7.196 1.00 0.00 C ATOM 386 CG LYS A 28 1.736 -3.571 -7.631 1.00 0.00 C ATOM 387 CD LYS A 28 2.528 -3.397 -8.915 1.00 0.00 C ATOM 388 CE LYS A 28 3.366 -4.625 -9.222 1.00 0.00 C ATOM 389 NZ LYS A 28 4.420 -4.847 -8.195 1.00 0.00 N ATOM 0 H LYS A 28 0.257 -0.634 -5.541 1.00 0.00 H new ATOM 0 HA LYS A 28 2.775 -1.746 -6.030 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.268 -2.531 -6.470 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.544 -1.845 -8.059 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.404 -3.906 -6.838 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.990 -4.353 -7.771 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.845 -3.205 -9.742 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.176 -2.525 -8.829 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.720 -5.501 -9.275 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.831 -4.512 -10.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.156 -5.471 -8.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.843 -3.935 -7.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.998 -5.290 -7.354 1.00 0.00 H new ATOM 403 N GLU A 29 1.969 0.616 -8.182 1.00 0.00 N ATOM 404 CA GLU A 29 2.508 1.475 -9.240 1.00 0.00 C ATOM 405 C GLU A 29 3.770 2.181 -8.775 1.00 0.00 C ATOM 406 O GLU A 29 4.603 2.591 -9.588 1.00 0.00 O ATOM 407 CB GLU A 29 1.485 2.526 -9.675 1.00 0.00 C ATOM 408 CG GLU A 29 0.293 1.962 -10.430 1.00 0.00 C ATOM 409 CD GLU A 29 -0.574 3.050 -11.026 1.00 0.00 C ATOM 410 OE1 GLU A 29 -1.185 3.824 -10.260 1.00 0.00 O ATOM 411 OE2 GLU A 29 -0.632 3.153 -12.270 1.00 0.00 O ATOM 0 H GLU A 29 1.034 0.877 -7.867 1.00 0.00 H new ATOM 0 HA GLU A 29 2.742 0.831 -10.087 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.125 3.053 -8.792 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.984 3.263 -10.305 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.646 1.305 -11.225 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.306 1.351 -9.755 1.00 0.00 H new ATOM 418 N LEU A 30 3.901 2.325 -7.468 1.00 0.00 N ATOM 419 CA LEU A 30 5.076 2.967 -6.888 1.00 0.00 C ATOM 420 C LEU A 30 6.333 2.170 -7.218 1.00 0.00 C ATOM 421 O LEU A 30 6.378 0.951 -7.041 1.00 0.00 O ATOM 422 CB LEU A 30 4.935 3.136 -5.369 1.00 0.00 C ATOM 423 CG LEU A 30 4.371 4.484 -4.901 1.00 0.00 C ATOM 424 CD1 LEU A 30 5.341 5.604 -5.229 1.00 0.00 C ATOM 425 CD2 LEU A 30 3.019 4.758 -5.535 1.00 0.00 C ATOM 0 H LEU A 30 3.212 2.008 -6.786 1.00 0.00 H new ATOM 0 HA LEU A 30 5.161 3.961 -7.326 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.290 2.342 -4.992 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.915 2.995 -4.913 1.00 0.00 H new ATOM 0 HG LEU A 30 4.237 4.438 -3.820 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.927 6.554 -4.891 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.291 5.422 -4.726 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.503 5.641 -6.306 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.642 5.719 -5.186 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.124 4.781 -6.620 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.319 3.971 -5.255 1.00 0.00 H new ATOM 437 N ASN A 31 7.337 2.863 -7.728 1.00 0.00 N ATOM 438 CA ASN A 31 8.590 2.234 -8.125 1.00 0.00 C ATOM 439 C ASN A 31 9.382 1.799 -6.901 1.00 0.00 C ATOM 440 O ASN A 31 9.875 2.631 -6.140 1.00 0.00 O ATOM 441 CB ASN A 31 9.414 3.208 -8.968 1.00 0.00 C ATOM 442 CG ASN A 31 10.709 2.604 -9.475 1.00 0.00 C ATOM 443 OD1 ASN A 31 10.793 1.405 -9.738 1.00 0.00 O ATOM 444 ND2 ASN A 31 11.729 3.436 -9.612 1.00 0.00 N ATOM 0 H ASN A 31 7.310 3.871 -7.879 1.00 0.00 H new ATOM 0 HA ASN A 31 8.364 1.349 -8.720 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.817 3.539 -9.818 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.641 4.093 -8.373 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.628 3.090 -9.947 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.616 4.423 -9.382 1.00 0.00 H new ATOM 451 N GLY A 32 9.496 0.492 -6.716 1.00 0.00 N ATOM 452 CA GLY A 32 10.195 -0.040 -5.568 1.00 0.00 C ATOM 453 C GLY A 32 9.292 -0.881 -4.693 1.00 0.00 C ATOM 454 O GLY A 32 9.600 -1.133 -3.533 1.00 0.00 O ATOM 0 H GLY A 32 9.113 -0.213 -7.346 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.038 -0.644 -5.905 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.606 0.782 -4.981 1.00 0.00 H new ATOM 458 N VAL A 33 8.171 -1.314 -5.244 1.00 0.00 N ATOM 459 CA VAL A 33 7.237 -2.144 -4.507 1.00 0.00 C ATOM 460 C VAL A 33 7.312 -3.588 -4.985 1.00 0.00 C ATOM 461 O VAL A 33 7.124 -3.878 -6.169 1.00 0.00 O ATOM 462 CB VAL A 33 5.796 -1.608 -4.625 1.00 0.00 C ATOM 463 CG1 VAL A 33 4.794 -2.609 -4.076 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.679 -0.286 -3.890 1.00 0.00 C ATOM 0 H VAL A 33 7.886 -1.104 -6.201 1.00 0.00 H new ATOM 0 HA VAL A 33 7.520 -2.111 -3.455 1.00 0.00 H new ATOM 0 HB VAL A 33 5.570 -1.453 -5.680 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.786 -2.205 -4.172 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.866 -3.541 -4.637 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.010 -2.800 -3.025 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.659 0.089 -3.976 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.925 -0.432 -2.838 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.369 0.436 -4.327 1.00 0.00 H new ATOM 474 N GLU A 34 7.597 -4.485 -4.056 1.00 0.00 N ATOM 475 CA GLU A 34 7.764 -5.895 -4.372 1.00 0.00 C ATOM 476 C GLU A 34 6.412 -6.568 -4.564 1.00 0.00 C ATOM 477 O GLU A 34 6.067 -6.981 -5.669 1.00 0.00 O ATOM 478 CB GLU A 34 8.555 -6.584 -3.256 1.00 0.00 C ATOM 479 CG GLU A 34 8.766 -8.075 -3.462 1.00 0.00 C ATOM 480 CD GLU A 34 9.455 -8.395 -4.772 1.00 0.00 C ATOM 481 OE1 GLU A 34 10.595 -7.933 -4.982 1.00 0.00 O ATOM 482 OE2 GLU A 34 8.855 -9.108 -5.602 1.00 0.00 O ATOM 0 H GLU A 34 7.719 -4.260 -3.069 1.00 0.00 H new ATOM 0 HA GLU A 34 8.318 -5.983 -5.306 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.528 -6.101 -3.166 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.034 -6.431 -2.311 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.360 -8.470 -2.638 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.801 -8.581 -3.431 1.00 0.00 H new ATOM 489 N GLN A 35 5.643 -6.660 -3.489 1.00 0.00 N ATOM 490 CA GLN A 35 4.351 -7.322 -3.539 1.00 0.00 C ATOM 491 C GLN A 35 3.313 -6.533 -2.756 1.00 0.00 C ATOM 492 O GLN A 35 3.649 -5.813 -1.813 1.00 0.00 O ATOM 493 CB GLN A 35 4.445 -8.739 -2.977 1.00 0.00 C ATOM 494 CG GLN A 35 4.925 -8.779 -1.540 1.00 0.00 C ATOM 495 CD GLN A 35 4.878 -10.169 -0.936 1.00 0.00 C ATOM 496 OE1 GLN A 35 5.679 -10.509 -0.066 1.00 0.00 O ATOM 497 NE2 GLN A 35 3.927 -10.976 -1.377 1.00 0.00 N ATOM 0 H GLN A 35 5.892 -6.285 -2.574 1.00 0.00 H new ATOM 0 HA GLN A 35 4.045 -7.375 -4.584 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.466 -9.214 -3.040 1.00 0.00 H new ATOM 0 HB3 GLN A 35 5.124 -9.325 -3.597 1.00 0.00 H new ATOM 0 HG2 GLN A 35 5.947 -8.404 -1.494 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.312 -8.107 -0.939 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.282 -10.657 -2.100 1.00 0.00 H new ATOM 0 HE22 GLN A 35 3.839 -11.917 -0.994 1.00 0.00 H new ATOM 506 N VAL A 36 2.060 -6.673 -3.156 1.00 0.00 N ATOM 507 CA VAL A 36 0.956 -6.013 -2.480 1.00 0.00 C ATOM 508 C VAL A 36 -0.137 -7.017 -2.153 1.00 0.00 C ATOM 509 O VAL A 36 -0.656 -7.690 -3.045 1.00 0.00 O ATOM 510 CB VAL A 36 0.340 -4.895 -3.346 1.00 0.00 C ATOM 511 CG1 VAL A 36 -0.770 -4.182 -2.592 1.00 0.00 C ATOM 512 CG2 VAL A 36 1.407 -3.910 -3.801 1.00 0.00 C ATOM 0 H VAL A 36 1.781 -7.244 -3.954 1.00 0.00 H new ATOM 0 HA VAL A 36 1.359 -5.574 -1.567 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.093 -5.354 -4.235 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.191 -3.397 -3.221 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.551 -4.897 -2.332 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.366 -3.740 -1.682 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.948 -3.131 -4.410 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.880 -3.457 -2.929 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.159 -4.435 -4.390 1.00 0.00 H new ATOM 522 N LYS A 37 -0.468 -7.131 -0.880 1.00 0.00 N ATOM 523 CA LYS A 37 -1.580 -7.960 -0.455 1.00 0.00 C ATOM 524 C LYS A 37 -2.675 -7.093 0.148 1.00 0.00 C ATOM 525 O LYS A 37 -2.628 -6.755 1.330 1.00 0.00 O ATOM 526 CB LYS A 37 -1.124 -9.001 0.571 1.00 0.00 C ATOM 527 CG LYS A 37 -0.115 -10.000 0.034 1.00 0.00 C ATOM 528 CD LYS A 37 0.333 -10.992 1.102 1.00 0.00 C ATOM 529 CE LYS A 37 -0.758 -11.998 1.469 1.00 0.00 C ATOM 530 NZ LYS A 37 -1.869 -11.392 2.254 1.00 0.00 N ATOM 0 H LYS A 37 0.020 -6.658 -0.120 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.969 -8.482 -1.329 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.688 -8.485 1.427 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.997 -9.543 0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.553 -10.543 -0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.754 -9.466 -0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.212 -11.529 0.747 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.633 -10.446 1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.162 -12.436 0.556 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.316 -12.811 2.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.258 -12.100 2.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.509 -10.581 2.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.617 -11.071 1.606 1.00 0.00 H new ATOM 544 N VAL A 38 -3.642 -6.711 -0.668 1.00 0.00 N ATOM 545 CA VAL A 38 -4.773 -5.944 -0.177 1.00 0.00 C ATOM 546 C VAL A 38 -5.830 -6.883 0.401 1.00 0.00 C ATOM 547 O VAL A 38 -6.280 -7.822 -0.258 1.00 0.00 O ATOM 548 CB VAL A 38 -5.381 -5.033 -1.275 1.00 0.00 C ATOM 549 CG1 VAL A 38 -5.778 -5.831 -2.506 1.00 0.00 C ATOM 550 CG2 VAL A 38 -6.572 -4.257 -0.732 1.00 0.00 C ATOM 0 H VAL A 38 -3.667 -6.918 -1.667 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.412 -5.286 0.614 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.612 -4.322 -1.576 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.200 -5.160 -3.254 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.899 -6.326 -2.918 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.520 -6.580 -2.230 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.983 -3.624 -1.519 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.336 -4.955 -0.391 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.251 -3.635 0.103 1.00 0.00 H new ATOM 560 N GLN A 39 -6.191 -6.647 1.651 1.00 0.00 N ATOM 561 CA GLN A 39 -7.115 -7.515 2.363 1.00 0.00 C ATOM 562 C GLN A 39 -8.480 -6.844 2.494 1.00 0.00 C ATOM 563 O GLN A 39 -8.699 -6.043 3.403 1.00 0.00 O ATOM 564 CB GLN A 39 -6.539 -7.839 3.745 1.00 0.00 C ATOM 565 CG GLN A 39 -5.128 -8.410 3.686 1.00 0.00 C ATOM 566 CD GLN A 39 -4.316 -8.111 4.931 1.00 0.00 C ATOM 567 OE1 GLN A 39 -3.650 -7.082 5.018 1.00 0.00 O ATOM 568 NE2 GLN A 39 -4.367 -8.998 5.905 1.00 0.00 N ATOM 0 H GLN A 39 -5.855 -5.854 2.198 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.247 -8.441 1.804 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.533 -6.933 4.351 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.193 -8.553 4.246 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.184 -9.490 3.546 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.613 -8.002 2.816 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.931 -9.841 5.798 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.843 -8.841 6.766 1.00 0.00 H new ATOM 577 N LEU A 40 -9.386 -7.166 1.575 1.00 0.00 N ATOM 578 CA LEU A 40 -10.721 -6.565 1.549 1.00 0.00 C ATOM 579 C LEU A 40 -11.502 -6.927 2.814 1.00 0.00 C ATOM 580 O LEU A 40 -12.255 -6.113 3.345 1.00 0.00 O ATOM 581 CB LEU A 40 -11.468 -7.028 0.279 1.00 0.00 C ATOM 582 CG LEU A 40 -12.856 -6.412 0.009 1.00 0.00 C ATOM 583 CD1 LEU A 40 -13.946 -7.139 0.785 1.00 0.00 C ATOM 584 CD2 LEU A 40 -12.872 -4.927 0.347 1.00 0.00 C ATOM 0 H LEU A 40 -9.220 -7.845 0.832 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.627 -5.479 1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.833 -6.817 -0.581 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.584 -8.110 0.332 1.00 0.00 H new ATOM 0 HG LEU A 40 -13.060 -6.527 -1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.912 -6.680 0.572 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -13.968 -8.187 0.486 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.739 -7.071 1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -13.863 -4.519 0.147 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -12.630 -4.791 1.401 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -12.135 -4.407 -0.265 1.00 0.00 H new ATOM 596 N ALA A 41 -11.298 -8.140 3.303 1.00 0.00 N ATOM 597 CA ALA A 41 -12.032 -8.628 4.463 1.00 0.00 C ATOM 598 C ALA A 41 -11.495 -8.034 5.762 1.00 0.00 C ATOM 599 O ALA A 41 -12.227 -7.907 6.745 1.00 0.00 O ATOM 600 CB ALA A 41 -11.970 -10.146 4.516 1.00 0.00 C ATOM 0 H ALA A 41 -10.630 -8.806 2.915 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.070 -8.311 4.359 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.521 -10.502 5.386 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.414 -10.560 3.611 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.930 -10.465 4.589 1.00 0.00 H new ATOM 606 N GLU A 42 -10.222 -7.665 5.764 1.00 0.00 N ATOM 607 CA GLU A 42 -9.573 -7.200 6.986 1.00 0.00 C ATOM 608 C GLU A 42 -9.453 -5.682 7.028 1.00 0.00 C ATOM 609 O GLU A 42 -9.309 -5.096 8.102 1.00 0.00 O ATOM 610 CB GLU A 42 -8.193 -7.835 7.123 1.00 0.00 C ATOM 611 CG GLU A 42 -8.237 -9.349 7.213 1.00 0.00 C ATOM 612 CD GLU A 42 -6.878 -9.963 7.439 1.00 0.00 C ATOM 613 OE1 GLU A 42 -6.290 -9.731 8.516 1.00 0.00 O ATOM 614 OE2 GLU A 42 -6.395 -10.695 6.550 1.00 0.00 O ATOM 0 H GLU A 42 -9.620 -7.677 4.941 1.00 0.00 H new ATOM 0 HA GLU A 42 -10.200 -7.505 7.824 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.581 -7.546 6.269 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.705 -7.439 8.013 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.902 -9.640 8.026 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.663 -9.750 6.294 1.00 0.00 H new ATOM 621 N GLY A 43 -9.515 -5.048 5.863 1.00 0.00 N ATOM 622 CA GLY A 43 -9.377 -3.610 5.800 1.00 0.00 C ATOM 623 C GLY A 43 -7.947 -3.175 6.022 1.00 0.00 C ATOM 624 O GLY A 43 -7.688 -2.093 6.554 1.00 0.00 O ATOM 0 H GLY A 43 -9.658 -5.506 4.963 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.719 -3.254 4.828 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -10.018 -3.150 6.552 1.00 0.00 H new ATOM 628 N THR A 44 -7.017 -4.029 5.622 1.00 0.00 N ATOM 629 CA THR A 44 -5.600 -3.733 5.739 1.00 0.00 C ATOM 630 C THR A 44 -4.877 -4.095 4.449 1.00 0.00 C ATOM 631 O THR A 44 -5.435 -4.780 3.588 1.00 0.00 O ATOM 632 CB THR A 44 -4.960 -4.494 6.918 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.316 -5.880 6.859 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.401 -3.914 8.251 1.00 0.00 C ATOM 0 H THR A 44 -7.222 -4.939 5.210 1.00 0.00 H new ATOM 0 HA THR A 44 -5.502 -2.664 5.926 1.00 0.00 H new ATOM 0 HB THR A 44 -3.878 -4.389 6.837 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.550 -6.401 6.538 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.933 -4.471 9.063 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.101 -2.868 8.309 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.485 -3.986 8.339 1.00 0.00 H new ATOM 642 N VAL A 45 -3.651 -3.616 4.307 1.00 0.00 N ATOM 643 CA VAL A 45 -2.845 -3.912 3.133 1.00 0.00 C ATOM 644 C VAL A 45 -1.425 -4.282 3.548 1.00 0.00 C ATOM 645 O VAL A 45 -0.763 -3.528 4.260 1.00 0.00 O ATOM 646 CB VAL A 45 -2.793 -2.713 2.155 1.00 0.00 C ATOM 647 CG1 VAL A 45 -2.019 -3.078 0.898 1.00 0.00 C ATOM 648 CG2 VAL A 45 -4.192 -2.245 1.792 1.00 0.00 C ATOM 0 H VAL A 45 -3.191 -3.018 4.993 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.314 -4.752 2.621 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.277 -1.895 2.657 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.995 -2.222 0.224 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.000 -3.358 1.166 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.507 -3.917 0.401 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.127 -1.402 1.104 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.736 -3.061 1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.718 -1.936 2.695 1.00 0.00 H new ATOM 658 N GLU A 46 -0.973 -5.447 3.114 1.00 0.00 N ATOM 659 CA GLU A 46 0.382 -5.899 3.395 1.00 0.00 C ATOM 660 C GLU A 46 1.279 -5.617 2.200 1.00 0.00 C ATOM 661 O GLU A 46 1.068 -6.165 1.117 1.00 0.00 O ATOM 662 CB GLU A 46 0.388 -7.395 3.706 1.00 0.00 C ATOM 663 CG GLU A 46 -0.518 -7.775 4.860 1.00 0.00 C ATOM 664 CD GLU A 46 -0.526 -9.263 5.127 1.00 0.00 C ATOM 665 OE1 GLU A 46 -1.166 -10.005 4.353 1.00 0.00 O ATOM 666 OE2 GLU A 46 0.098 -9.697 6.115 1.00 0.00 O ATOM 0 H GLU A 46 -1.528 -6.101 2.562 1.00 0.00 H new ATOM 0 HA GLU A 46 0.759 -5.358 4.263 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.080 -7.944 2.816 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.407 -7.706 3.936 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.195 -7.250 5.759 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.534 -7.443 4.645 1.00 0.00 H new ATOM 673 N VAL A 47 2.265 -4.756 2.385 1.00 0.00 N ATOM 674 CA VAL A 47 3.144 -4.376 1.289 1.00 0.00 C ATOM 675 C VAL A 47 4.609 -4.572 1.657 1.00 0.00 C ATOM 676 O VAL A 47 5.063 -4.114 2.707 1.00 0.00 O ATOM 677 CB VAL A 47 2.929 -2.904 0.869 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.802 -2.551 -0.325 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.467 -2.636 0.556 1.00 0.00 C ATOM 0 H VAL A 47 2.477 -4.309 3.277 1.00 0.00 H new ATOM 0 HA VAL A 47 2.891 -5.027 0.452 1.00 0.00 H new ATOM 0 HB VAL A 47 3.219 -2.271 1.707 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.634 -1.511 -0.603 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.851 -2.692 -0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.548 -3.197 -1.165 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.343 -1.593 0.263 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.145 -3.283 -0.260 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.863 -2.839 1.440 1.00 0.00 H new ATOM 689 N THR A 48 5.330 -5.265 0.792 1.00 0.00 N ATOM 690 CA THR A 48 6.770 -5.396 0.924 1.00 0.00 C ATOM 691 C THR A 48 7.448 -4.448 -0.060 1.00 0.00 C ATOM 692 O THR A 48 7.248 -4.561 -1.270 1.00 0.00 O ATOM 693 CB THR A 48 7.230 -6.841 0.646 1.00 0.00 C ATOM 694 OG1 THR A 48 6.420 -7.763 1.384 1.00 0.00 O ATOM 695 CG2 THR A 48 8.689 -7.029 1.033 1.00 0.00 C ATOM 0 H THR A 48 4.937 -5.749 -0.015 1.00 0.00 H new ATOM 0 HA THR A 48 7.048 -5.144 1.947 1.00 0.00 H new ATOM 0 HB THR A 48 7.123 -7.032 -0.422 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.244 -8.556 0.835 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.990 -8.056 0.828 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.310 -6.346 0.454 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.813 -6.820 2.095 1.00 0.00 H new ATOM 703 N ILE A 49 8.217 -3.498 0.454 1.00 0.00 N ATOM 704 CA ILE A 49 8.830 -2.485 -0.395 1.00 0.00 C ATOM 705 C ILE A 49 10.346 -2.577 -0.388 1.00 0.00 C ATOM 706 O ILE A 49 10.945 -3.169 0.511 1.00 0.00 O ATOM 707 CB ILE A 49 8.451 -1.056 0.046 1.00 0.00 C ATOM 708 CG1 ILE A 49 9.041 -0.755 1.429 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.940 -0.893 0.057 1.00 0.00 C ATOM 710 CD1 ILE A 49 9.154 0.721 1.746 1.00 0.00 C ATOM 0 H ILE A 49 8.430 -3.407 1.447 1.00 0.00 H new ATOM 0 HA ILE A 49 8.449 -2.681 -1.397 1.00 0.00 H new ATOM 0 HB ILE A 49 8.867 -0.344 -0.667 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.421 -1.232 2.188 1.00 0.00 H new ATOM 0 HG13 ILE A 49 10.031 -1.207 1.496 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.686 0.120 0.370 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.547 -1.073 -0.944 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.502 -1.609 0.753 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.580 0.848 2.741 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.799 1.203 1.011 1.00 0.00 H new ATOM 0 HD13 ILE A 49 8.164 1.177 1.714 1.00 0.00 H new ATOM 722 N ASP A 50 10.947 -1.981 -1.400 1.00 0.00 N ATOM 723 CA ASP A 50 12.378 -1.764 -1.433 1.00 0.00 C ATOM 724 C ASP A 50 12.656 -0.375 -0.877 1.00 0.00 C ATOM 725 O ASP A 50 12.429 0.633 -1.554 1.00 0.00 O ATOM 726 CB ASP A 50 12.911 -1.873 -2.867 1.00 0.00 C ATOM 727 CG ASP A 50 14.425 -1.798 -2.941 1.00 0.00 C ATOM 728 OD1 ASP A 50 15.010 -0.849 -2.390 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.033 -2.687 -3.574 1.00 0.00 O ATOM 0 H ASP A 50 10.455 -1.634 -2.223 1.00 0.00 H new ATOM 0 HA ASP A 50 12.881 -2.523 -0.833 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.577 -2.815 -3.303 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.483 -1.073 -3.470 1.00 0.00 H new ATOM 734 N SER A 51 13.129 -0.320 0.354 1.00 0.00 N ATOM 735 CA SER A 51 13.296 0.947 1.047 1.00 0.00 C ATOM 736 C SER A 51 14.549 1.683 0.569 1.00 0.00 C ATOM 737 O SER A 51 14.856 2.785 1.034 1.00 0.00 O ATOM 738 CB SER A 51 13.337 0.703 2.558 1.00 0.00 C ATOM 739 OG SER A 51 13.589 1.897 3.280 1.00 0.00 O ATOM 0 H SER A 51 13.405 -1.138 0.897 1.00 0.00 H new ATOM 0 HA SER A 51 12.445 1.587 0.817 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.388 0.276 2.883 1.00 0.00 H new ATOM 0 HB3 SER A 51 14.111 -0.030 2.787 1.00 0.00 H new ATOM 0 HG SER A 51 14.003 2.557 2.686 1.00 0.00 H new ATOM 745 N SER A 52 15.266 1.084 -0.364 1.00 0.00 N ATOM 746 CA SER A 52 16.424 1.726 -0.953 1.00 0.00 C ATOM 747 C SER A 52 16.014 2.507 -2.191 1.00 0.00 C ATOM 748 O SER A 52 16.773 3.333 -2.703 1.00 0.00 O ATOM 749 CB SER A 52 17.480 0.680 -1.298 1.00 0.00 C ATOM 750 OG SER A 52 17.889 -0.012 -0.132 1.00 0.00 O ATOM 0 H SER A 52 15.066 0.153 -0.730 1.00 0.00 H new ATOM 0 HA SER A 52 16.852 2.424 -0.233 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.078 -0.026 -2.025 1.00 0.00 H new ATOM 0 HB3 SER A 52 18.340 1.162 -1.763 1.00 0.00 H new ATOM 0 HG SER A 52 18.565 -0.681 -0.369 1.00 0.00 H new ATOM 756 N VAL A 53 14.798 2.248 -2.649 1.00 0.00 N ATOM 757 CA VAL A 53 14.273 2.894 -3.839 1.00 0.00 C ATOM 758 C VAL A 53 13.076 3.779 -3.506 1.00 0.00 C ATOM 759 O VAL A 53 13.097 4.987 -3.756 1.00 0.00 O ATOM 760 CB VAL A 53 13.869 1.850 -4.897 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.338 2.529 -6.150 1.00 0.00 C ATOM 762 CG2 VAL A 53 15.052 0.953 -5.226 1.00 0.00 C ATOM 0 H VAL A 53 14.154 1.590 -2.210 1.00 0.00 H new ATOM 0 HA VAL A 53 15.066 3.522 -4.245 1.00 0.00 H new ATOM 0 HB VAL A 53 13.070 1.232 -4.488 1.00 0.00 H new ATOM 0 HG11 VAL A 53 13.059 1.772 -6.883 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.464 3.128 -5.896 1.00 0.00 H new ATOM 0 HG13 VAL A 53 14.110 3.174 -6.570 1.00 0.00 H new ATOM 0 HG21 VAL A 53 14.755 0.219 -5.975 1.00 0.00 H new ATOM 0 HG22 VAL A 53 15.870 1.558 -5.616 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.380 0.438 -4.323 1.00 0.00 H new ATOM 772 N VAL A 54 12.038 3.186 -2.933 1.00 0.00 N ATOM 773 CA VAL A 54 10.823 3.923 -2.623 1.00 0.00 C ATOM 774 C VAL A 54 10.736 4.197 -1.119 1.00 0.00 C ATOM 775 O VAL A 54 11.359 3.496 -0.319 1.00 0.00 O ATOM 776 CB VAL A 54 9.564 3.155 -3.101 1.00 0.00 C ATOM 777 CG1 VAL A 54 9.306 1.927 -2.241 1.00 0.00 C ATOM 778 CG2 VAL A 54 8.345 4.065 -3.129 1.00 0.00 C ATOM 0 H VAL A 54 12.013 2.200 -2.674 1.00 0.00 H new ATOM 0 HA VAL A 54 10.862 4.874 -3.155 1.00 0.00 H new ATOM 0 HB VAL A 54 9.753 2.814 -4.119 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.417 1.410 -2.602 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.163 1.256 -2.298 1.00 0.00 H new ATOM 0 HG13 VAL A 54 9.153 2.233 -1.206 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.477 3.500 -3.468 1.00 0.00 H new ATOM 0 HG22 VAL A 54 8.157 4.453 -2.128 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.526 4.895 -3.811 1.00 0.00 H new ATOM 788 N THR A 55 9.987 5.223 -0.737 1.00 0.00 N ATOM 789 CA THR A 55 9.793 5.538 0.670 1.00 0.00 C ATOM 790 C THR A 55 8.371 5.182 1.084 1.00 0.00 C ATOM 791 O THR A 55 7.489 5.044 0.233 1.00 0.00 O ATOM 792 CB THR A 55 10.042 7.032 0.967 1.00 0.00 C ATOM 793 OG1 THR A 55 9.004 7.835 0.384 1.00 0.00 O ATOM 794 CG2 THR A 55 11.395 7.474 0.429 1.00 0.00 C ATOM 0 H THR A 55 9.505 5.850 -1.381 1.00 0.00 H new ATOM 0 HA THR A 55 10.515 4.953 1.239 1.00 0.00 H new ATOM 0 HB THR A 55 10.036 7.166 2.049 1.00 0.00 H new ATOM 0 HG1 THR A 55 9.195 7.977 -0.567 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.547 8.530 0.651 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.183 6.887 0.900 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.425 7.322 -0.650 1.00 0.00 H new ATOM 802 N LEU A 56 8.147 5.039 2.381 1.00 0.00 N ATOM 803 CA LEU A 56 6.816 4.751 2.888 1.00 0.00 C ATOM 804 C LEU A 56 5.905 5.959 2.698 1.00 0.00 C ATOM 805 O LEU A 56 4.721 5.816 2.384 1.00 0.00 O ATOM 806 CB LEU A 56 6.880 4.368 4.370 1.00 0.00 C ATOM 807 CG LEU A 56 5.528 4.058 5.020 1.00 0.00 C ATOM 808 CD1 LEU A 56 4.876 2.848 4.361 1.00 0.00 C ATOM 809 CD2 LEU A 56 5.693 3.832 6.514 1.00 0.00 C ATOM 0 H LEU A 56 8.867 5.117 3.099 1.00 0.00 H new ATOM 0 HA LEU A 56 6.407 3.910 2.327 1.00 0.00 H new ATOM 0 HB2 LEU A 56 7.525 3.496 4.476 1.00 0.00 H new ATOM 0 HB3 LEU A 56 7.352 5.182 4.920 1.00 0.00 H new ATOM 0 HG LEU A 56 4.874 4.917 4.873 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.917 2.646 4.839 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.718 3.052 3.302 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.526 1.980 4.471 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.722 3.613 6.958 1.00 0.00 H new ATOM 0 HD22 LEU A 56 6.367 2.992 6.683 1.00 0.00 H new ATOM 0 HD23 LEU A 56 6.109 4.729 6.974 1.00 0.00 H new ATOM 821 N LYS A 57 6.475 7.150 2.856 1.00 0.00 N ATOM 822 CA LYS A 57 5.701 8.381 2.792 1.00 0.00 C ATOM 823 C LYS A 57 5.120 8.587 1.399 1.00 0.00 C ATOM 824 O LYS A 57 3.958 8.967 1.260 1.00 0.00 O ATOM 825 CB LYS A 57 6.557 9.584 3.190 1.00 0.00 C ATOM 826 CG LYS A 57 5.787 10.628 3.989 1.00 0.00 C ATOM 827 CD LYS A 57 4.740 11.353 3.152 1.00 0.00 C ATOM 828 CE LYS A 57 5.377 12.253 2.104 1.00 0.00 C ATOM 829 NZ LYS A 57 6.166 13.353 2.720 1.00 0.00 N ATOM 0 H LYS A 57 7.471 7.287 3.029 1.00 0.00 H new ATOM 0 HA LYS A 57 4.877 8.293 3.500 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.407 9.239 3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.960 10.049 2.290 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.299 10.145 4.835 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.487 11.356 4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.098 10.622 2.661 1.00 0.00 H new ATOM 0 HD3 LYS A 57 4.103 11.950 3.805 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.025 11.658 1.461 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.599 12.676 1.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.354 14.087 2.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.629 13.766 3.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.068 12.976 3.075 1.00 0.00 H new ATOM 843 N ASP A 58 5.923 8.326 0.369 1.00 0.00 N ATOM 844 CA ASP A 58 5.453 8.462 -1.008 1.00 0.00 C ATOM 845 C ASP A 58 4.245 7.572 -1.242 1.00 0.00 C ATOM 846 O ASP A 58 3.271 7.978 -1.872 1.00 0.00 O ATOM 847 CB ASP A 58 6.552 8.109 -2.017 1.00 0.00 C ATOM 848 CG ASP A 58 7.557 9.224 -2.210 1.00 0.00 C ATOM 849 OD1 ASP A 58 7.150 10.331 -2.622 1.00 0.00 O ATOM 850 OD2 ASP A 58 8.764 8.994 -1.971 1.00 0.00 O ATOM 0 H ASP A 58 6.892 8.022 0.460 1.00 0.00 H new ATOM 0 HA ASP A 58 5.174 9.505 -1.157 1.00 0.00 H new ATOM 0 HB2 ASP A 58 7.072 7.212 -1.680 1.00 0.00 H new ATOM 0 HB3 ASP A 58 6.094 7.870 -2.977 1.00 0.00 H new ATOM 855 N ILE A 59 4.315 6.364 -0.706 1.00 0.00 N ATOM 856 CA ILE A 59 3.230 5.405 -0.825 1.00 0.00 C ATOM 857 C ILE A 59 1.990 5.895 -0.081 1.00 0.00 C ATOM 858 O ILE A 59 0.900 5.953 -0.652 1.00 0.00 O ATOM 859 CB ILE A 59 3.662 4.029 -0.285 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.832 3.493 -1.114 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.494 3.053 -0.298 1.00 0.00 C ATOM 862 CD1 ILE A 59 5.392 2.183 -0.609 1.00 0.00 C ATOM 0 H ILE A 59 5.120 6.023 -0.180 1.00 0.00 H new ATOM 0 HA ILE A 59 2.983 5.305 -1.882 1.00 0.00 H new ATOM 0 HB ILE A 59 3.988 4.141 0.749 1.00 0.00 H new ATOM 0 HG12 ILE A 59 4.504 3.363 -2.145 1.00 0.00 H new ATOM 0 HG13 ILE A 59 5.628 4.237 -1.124 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.822 2.088 0.088 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.690 3.440 0.328 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.132 2.932 -1.319 1.00 0.00 H new ATOM 0 HD11 ILE A 59 6.217 1.869 -1.249 1.00 0.00 H new ATOM 0 HD12 ILE A 59 5.752 2.311 0.412 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.611 1.423 -0.625 1.00 0.00 H new ATOM 874 N VAL A 60 2.168 6.270 1.184 1.00 0.00 N ATOM 875 CA VAL A 60 1.070 6.780 2.000 1.00 0.00 C ATOM 876 C VAL A 60 0.407 7.980 1.320 1.00 0.00 C ATOM 877 O VAL A 60 -0.821 8.079 1.267 1.00 0.00 O ATOM 878 CB VAL A 60 1.566 7.187 3.406 1.00 0.00 C ATOM 879 CG1 VAL A 60 0.466 7.871 4.204 1.00 0.00 C ATOM 880 CG2 VAL A 60 2.083 5.971 4.159 1.00 0.00 C ATOM 0 H VAL A 60 3.066 6.230 1.667 1.00 0.00 H new ATOM 0 HA VAL A 60 0.337 5.980 2.107 1.00 0.00 H new ATOM 0 HB VAL A 60 2.382 7.898 3.279 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.847 8.145 5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.140 8.769 3.679 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.378 7.190 4.318 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.429 6.275 5.147 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.281 5.240 4.264 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.910 5.526 3.606 1.00 0.00 H new ATOM 890 N ALA A 61 1.232 8.870 0.780 1.00 0.00 N ATOM 891 CA ALA A 61 0.748 10.050 0.080 1.00 0.00 C ATOM 892 C ALA A 61 -0.163 9.664 -1.081 1.00 0.00 C ATOM 893 O ALA A 61 -1.308 10.110 -1.153 1.00 0.00 O ATOM 894 CB ALA A 61 1.915 10.887 -0.421 1.00 0.00 C ATOM 0 H ALA A 61 2.248 8.793 0.816 1.00 0.00 H new ATOM 0 HA ALA A 61 0.167 10.644 0.785 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.535 11.766 -0.942 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.526 11.203 0.425 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.521 10.293 -1.105 1.00 0.00 H new ATOM 900 N VAL A 62 0.345 8.814 -1.969 1.00 0.00 N ATOM 901 CA VAL A 62 -0.398 8.398 -3.157 1.00 0.00 C ATOM 902 C VAL A 62 -1.709 7.703 -2.786 1.00 0.00 C ATOM 903 O VAL A 62 -2.755 7.986 -3.377 1.00 0.00 O ATOM 904 CB VAL A 62 0.447 7.457 -4.049 1.00 0.00 C ATOM 905 CG1 VAL A 62 -0.365 6.941 -5.229 1.00 0.00 C ATOM 906 CG2 VAL A 62 1.700 8.164 -4.538 1.00 0.00 C ATOM 0 H VAL A 62 1.273 8.398 -1.888 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.628 9.305 -3.716 1.00 0.00 H new ATOM 0 HB VAL A 62 0.744 6.601 -3.443 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.255 6.283 -5.837 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.230 6.388 -4.862 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.703 7.782 -5.834 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.280 7.485 -5.163 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.419 9.042 -5.119 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.301 8.472 -3.683 1.00 0.00 H new ATOM 916 N ILE A 63 -1.650 6.812 -1.800 1.00 0.00 N ATOM 917 CA ILE A 63 -2.823 6.047 -1.391 1.00 0.00 C ATOM 918 C ILE A 63 -3.914 6.952 -0.821 1.00 0.00 C ATOM 919 O ILE A 63 -5.069 6.875 -1.235 1.00 0.00 O ATOM 920 CB ILE A 63 -2.465 4.965 -0.352 1.00 0.00 C ATOM 921 CG1 ILE A 63 -1.493 3.947 -0.953 1.00 0.00 C ATOM 922 CG2 ILE A 63 -3.725 4.270 0.144 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.070 2.872 0.020 1.00 0.00 C ATOM 0 H ILE A 63 -0.804 6.603 -1.271 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.201 5.560 -2.290 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.978 5.446 0.496 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.960 3.479 -1.820 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.607 4.470 -1.312 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.456 3.509 0.877 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.386 5.002 0.607 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.236 3.800 -0.696 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.382 2.185 -0.473 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.575 3.330 0.876 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.948 2.323 0.360 1.00 0.00 H new ATOM 935 N GLU A 64 -3.549 7.818 0.117 1.00 0.00 N ATOM 936 CA GLU A 64 -4.527 8.696 0.752 1.00 0.00 C ATOM 937 C GLU A 64 -5.081 9.692 -0.256 1.00 0.00 C ATOM 938 O GLU A 64 -6.241 10.099 -0.171 1.00 0.00 O ATOM 939 CB GLU A 64 -3.921 9.432 1.945 1.00 0.00 C ATOM 940 CG GLU A 64 -3.384 8.503 3.018 1.00 0.00 C ATOM 941 CD GLU A 64 -3.089 9.219 4.317 1.00 0.00 C ATOM 942 OE1 GLU A 64 -2.234 10.131 4.322 1.00 0.00 O ATOM 943 OE2 GLU A 64 -3.719 8.881 5.336 1.00 0.00 O ATOM 0 H GLU A 64 -2.593 7.932 0.453 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.343 8.074 1.120 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.113 10.074 1.594 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.678 10.082 2.384 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.109 7.710 3.202 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.473 8.025 2.656 1.00 0.00 H new ATOM 950 N ASP A 65 -4.251 10.055 -1.226 1.00 0.00 N ATOM 951 CA ASP A 65 -4.658 10.945 -2.309 1.00 0.00 C ATOM 952 C ASP A 65 -5.761 10.304 -3.152 1.00 0.00 C ATOM 953 O ASP A 65 -6.532 10.992 -3.821 1.00 0.00 O ATOM 954 CB ASP A 65 -3.446 11.284 -3.182 1.00 0.00 C ATOM 955 CG ASP A 65 -3.789 12.168 -4.362 1.00 0.00 C ATOM 956 OD1 ASP A 65 -4.026 13.375 -4.159 1.00 0.00 O ATOM 957 OD2 ASP A 65 -3.812 11.656 -5.500 1.00 0.00 O ATOM 0 H ASP A 65 -3.282 9.743 -1.285 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.055 11.864 -1.877 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -2.694 11.782 -2.570 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -2.999 10.359 -3.547 1.00 0.00 H new ATOM 962 N GLN A 66 -5.846 8.981 -3.093 1.00 0.00 N ATOM 963 CA GLN A 66 -6.872 8.239 -3.815 1.00 0.00 C ATOM 964 C GLN A 66 -8.169 8.181 -3.008 1.00 0.00 C ATOM 965 O GLN A 66 -9.142 7.548 -3.418 1.00 0.00 O ATOM 966 CB GLN A 66 -6.388 6.821 -4.121 1.00 0.00 C ATOM 967 CG GLN A 66 -5.145 6.757 -4.998 1.00 0.00 C ATOM 968 CD GLN A 66 -5.372 7.285 -6.406 1.00 0.00 C ATOM 969 OE1 GLN A 66 -6.186 8.184 -6.630 1.00 0.00 O ATOM 970 NE2 GLN A 66 -4.657 6.725 -7.368 1.00 0.00 N ATOM 0 H GLN A 66 -5.212 8.396 -2.549 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.068 8.759 -4.753 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -6.181 6.310 -3.181 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -7.193 6.273 -4.611 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.347 7.331 -4.527 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.803 5.724 -5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.993 5.984 -7.144 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -4.770 7.035 -8.333 1.00 0.00 H new ATOM 979 N GLY A 67 -8.175 8.841 -1.855 1.00 0.00 N ATOM 980 CA GLY A 67 -9.366 8.879 -1.029 1.00 0.00 C ATOM 981 C GLY A 67 -9.403 7.756 -0.013 1.00 0.00 C ATOM 982 O GLY A 67 -10.434 7.108 0.171 1.00 0.00 O ATOM 0 H GLY A 67 -7.376 9.350 -1.478 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.414 9.836 -0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.248 8.818 -1.666 1.00 0.00 H new ATOM 986 N TYR A 68 -8.272 7.520 0.639 1.00 0.00 N ATOM 987 CA TYR A 68 -8.174 6.491 1.666 1.00 0.00 C ATOM 988 C TYR A 68 -7.546 7.069 2.921 1.00 0.00 C ATOM 989 O TYR A 68 -6.821 8.063 2.860 1.00 0.00 O ATOM 990 CB TYR A 68 -7.329 5.304 1.185 1.00 0.00 C ATOM 991 CG TYR A 68 -7.893 4.587 -0.024 1.00 0.00 C ATOM 992 CD1 TYR A 68 -7.606 5.015 -1.313 1.00 0.00 C ATOM 993 CD2 TYR A 68 -8.713 3.478 0.127 1.00 0.00 C ATOM 994 CE1 TYR A 68 -8.124 4.363 -2.414 1.00 0.00 C ATOM 995 CE2 TYR A 68 -9.236 2.820 -0.969 1.00 0.00 C ATOM 996 CZ TYR A 68 -8.936 3.266 -2.237 1.00 0.00 C ATOM 997 OH TYR A 68 -9.453 2.618 -3.333 1.00 0.00 O ATOM 0 H TYR A 68 -7.405 8.031 0.473 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.183 6.139 1.881 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.326 5.659 0.947 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.228 4.590 2.002 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.966 5.873 -1.457 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -8.947 3.123 1.120 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -7.893 4.712 -3.410 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -9.876 1.961 -0.832 1.00 0.00 H new ATOM 0 HH TYR A 68 -9.240 1.663 -3.279 1.00 0.00 H new ATOM 1007 N ASP A 69 -7.849 6.467 4.054 1.00 0.00 N ATOM 1008 CA ASP A 69 -7.186 6.811 5.302 1.00 0.00 C ATOM 1009 C ASP A 69 -6.364 5.623 5.765 1.00 0.00 C ATOM 1010 O ASP A 69 -6.906 4.657 6.303 1.00 0.00 O ATOM 1011 CB ASP A 69 -8.204 7.203 6.377 1.00 0.00 C ATOM 1012 CG ASP A 69 -7.546 7.623 7.680 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -6.945 8.716 7.718 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -7.631 6.871 8.675 1.00 0.00 O ATOM 0 H ASP A 69 -8.553 5.734 4.139 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.536 7.669 5.134 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.822 8.021 6.006 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -8.870 6.361 6.566 1.00 0.00 H new ATOM 1019 N VAL A 70 -5.065 5.671 5.520 1.00 0.00 N ATOM 1020 CA VAL A 70 -4.206 4.533 5.809 1.00 0.00 C ATOM 1021 C VAL A 70 -3.243 4.830 6.949 1.00 0.00 C ATOM 1022 O VAL A 70 -3.054 5.986 7.333 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.412 4.069 4.568 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -4.348 3.466 3.535 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -2.625 5.216 3.961 1.00 0.00 C ATOM 0 H VAL A 70 -4.584 6.479 5.125 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.871 3.724 6.111 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.703 3.305 4.888 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -3.773 3.144 2.667 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -4.863 2.608 3.967 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -5.081 4.212 3.228 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.076 4.860 3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -3.310 6.008 3.659 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -1.922 5.605 4.698 1.00 0.00 H new