USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 478 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 20 THR OG1 : rot 180:sc= -0.188 USER MOD Set 1.2: A 27 CYS SG : rot 130:sc= -0.0191 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 26:sc= 0.117 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 41:sc= 0.418 USER MOD Single : A 9 SER OG : rot 60:sc= 1.09 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -161:sc= -0.0254 (180deg=-0.284) USER MOD Single : A 15 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000132) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.537 F(o=-1.5,f=-0.54) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 80:sc= -3.87 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.147 K(o=-0.15,f=-1) USER MOD Single : A 46 HIS : no HD1:sc= -5.3! X(o=-5.3!,f=-5) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 51 LYS NZ :NH3+ 157:sc= -2.25 (180deg=-3.34!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.628 11.667 -14.498 1.00 0.00 N ATOM 2 CA GLY A 1 22.393 10.811 -13.350 1.00 0.00 C ATOM 3 C GLY A 1 20.984 10.943 -12.807 1.00 0.00 C ATOM 4 O GLY A 1 20.509 12.051 -12.557 1.00 0.00 O ATOM 0 H1 GLY A 1 23.605 11.540 -14.832 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.966 11.415 -15.260 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.481 12.660 -14.226 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.575 9.774 -13.631 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.107 11.058 -12.564 1.00 0.00 H new ATOM 8 N SER A 2 20.313 9.810 -12.625 1.00 0.00 N ATOM 9 CA SER A 2 18.948 9.804 -12.113 1.00 0.00 C ATOM 10 C SER A 2 18.939 9.725 -10.589 1.00 0.00 C ATOM 11 O SER A 2 19.022 8.641 -10.012 1.00 0.00 O ATOM 12 CB SER A 2 18.166 8.628 -12.700 1.00 0.00 C ATOM 13 OG SER A 2 16.773 8.785 -12.489 1.00 0.00 O ATOM 0 H SER A 2 20.693 8.885 -12.825 1.00 0.00 H new ATOM 0 HA SER A 2 18.470 10.736 -12.414 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.369 8.550 -13.768 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.504 7.698 -12.242 1.00 0.00 H new ATOM 0 HG SER A 2 16.296 8.021 -12.875 1.00 0.00 H new ATOM 19 N SER A 3 18.839 10.882 -9.943 1.00 0.00 N ATOM 20 CA SER A 3 18.823 10.946 -8.486 1.00 0.00 C ATOM 21 C SER A 3 17.676 10.116 -7.919 1.00 0.00 C ATOM 22 O SER A 3 16.524 10.270 -8.324 1.00 0.00 O ATOM 23 CB SER A 3 18.697 12.398 -8.020 1.00 0.00 C ATOM 24 OG SER A 3 19.637 13.228 -8.679 1.00 0.00 O ATOM 0 H SER A 3 18.768 11.788 -10.406 1.00 0.00 H new ATOM 0 HA SER A 3 19.763 10.534 -8.118 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.688 12.760 -8.216 1.00 0.00 H new ATOM 0 HB3 SER A 3 18.852 12.452 -6.942 1.00 0.00 H new ATOM 0 HG SER A 3 19.535 14.151 -8.365 1.00 0.00 H new ATOM 30 N GLY A 4 18.000 9.235 -6.977 1.00 0.00 N ATOM 31 CA GLY A 4 16.987 8.393 -6.368 1.00 0.00 C ATOM 32 C GLY A 4 16.422 8.994 -5.096 1.00 0.00 C ATOM 33 O GLY A 4 16.263 10.210 -4.993 1.00 0.00 O ATOM 0 H GLY A 4 18.946 9.090 -6.625 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.178 8.230 -7.080 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.417 7.416 -6.145 1.00 0.00 H new ATOM 37 N SER A 5 16.115 8.139 -4.126 1.00 0.00 N ATOM 38 CA SER A 5 15.559 8.592 -2.856 1.00 0.00 C ATOM 39 C SER A 5 15.993 7.676 -1.715 1.00 0.00 C ATOM 40 O SER A 5 15.668 6.488 -1.700 1.00 0.00 O ATOM 41 CB SER A 5 14.032 8.641 -2.933 1.00 0.00 C ATOM 42 OG SER A 5 13.587 9.887 -3.441 1.00 0.00 O ATOM 0 H SER A 5 16.242 7.129 -4.195 1.00 0.00 H new ATOM 0 HA SER A 5 15.938 9.594 -2.658 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.671 7.835 -3.571 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.609 8.477 -1.942 1.00 0.00 H new ATOM 0 HG SER A 5 14.286 10.279 -4.005 1.00 0.00 H new ATOM 48 N SER A 6 16.729 8.237 -0.761 1.00 0.00 N ATOM 49 CA SER A 6 17.211 7.471 0.382 1.00 0.00 C ATOM 50 C SER A 6 16.790 8.128 1.693 1.00 0.00 C ATOM 51 O SER A 6 17.579 8.818 2.336 1.00 0.00 O ATOM 52 CB SER A 6 18.735 7.342 0.330 1.00 0.00 C ATOM 53 OG SER A 6 19.181 6.248 1.113 1.00 0.00 O ATOM 0 H SER A 6 17.004 9.219 -0.757 1.00 0.00 H new ATOM 0 HA SER A 6 16.767 6.477 0.335 1.00 0.00 H new ATOM 0 HB2 SER A 6 19.057 7.209 -0.703 1.00 0.00 H new ATOM 0 HB3 SER A 6 19.194 8.263 0.691 1.00 0.00 H new ATOM 0 HG SER A 6 20.158 6.186 1.062 1.00 0.00 H new ATOM 59 N GLY A 7 15.538 7.907 2.082 1.00 0.00 N ATOM 60 CA GLY A 7 15.031 8.483 3.314 1.00 0.00 C ATOM 61 C GLY A 7 13.530 8.323 3.455 1.00 0.00 C ATOM 62 O GLY A 7 12.887 7.679 2.626 1.00 0.00 O ATOM 0 H GLY A 7 14.866 7.339 1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 7 15.525 8.010 4.163 1.00 0.00 H new ATOM 0 HA3 GLY A 7 15.285 9.542 3.347 1.00 0.00 H new ATOM 66 N SER A 8 12.971 8.910 4.508 1.00 0.00 N ATOM 67 CA SER A 8 11.537 8.825 4.758 1.00 0.00 C ATOM 68 C SER A 8 10.744 9.218 3.515 1.00 0.00 C ATOM 69 O SER A 8 10.683 10.393 3.151 1.00 0.00 O ATOM 70 CB SER A 8 11.148 9.726 5.932 1.00 0.00 C ATOM 71 OG SER A 8 11.602 11.052 5.728 1.00 0.00 O ATOM 0 H SER A 8 13.489 9.449 5.202 1.00 0.00 H new ATOM 0 HA SER A 8 11.298 7.791 5.008 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.065 9.724 6.053 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.573 9.331 6.855 1.00 0.00 H new ATOM 0 HG SER A 8 11.459 11.306 4.792 1.00 0.00 H new ATOM 77 N SER A 9 10.139 8.228 2.869 1.00 0.00 N ATOM 78 CA SER A 9 9.353 8.468 1.664 1.00 0.00 C ATOM 79 C SER A 9 7.951 8.956 2.018 1.00 0.00 C ATOM 80 O SER A 9 6.955 8.444 1.508 1.00 0.00 O ATOM 81 CB SER A 9 9.264 7.193 0.824 1.00 0.00 C ATOM 82 OG SER A 9 8.291 6.305 1.346 1.00 0.00 O ATOM 0 H SER A 9 10.178 7.251 3.159 1.00 0.00 H new ATOM 0 HA SER A 9 9.853 9.243 1.083 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.012 7.449 -0.205 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.236 6.700 0.802 1.00 0.00 H new ATOM 0 HG SER A 9 7.416 6.746 1.353 1.00 0.00 H new ATOM 88 N LYS A 10 7.882 9.950 2.897 1.00 0.00 N ATOM 89 CA LYS A 10 6.604 10.510 3.321 1.00 0.00 C ATOM 90 C LYS A 10 5.811 11.023 2.123 1.00 0.00 C ATOM 91 O LYS A 10 4.650 10.660 1.936 1.00 0.00 O ATOM 92 CB LYS A 10 6.829 11.647 4.321 1.00 0.00 C ATOM 93 CG LYS A 10 5.562 12.407 4.672 1.00 0.00 C ATOM 94 CD LYS A 10 5.310 13.549 3.703 1.00 0.00 C ATOM 95 CE LYS A 10 4.384 14.596 4.303 1.00 0.00 C ATOM 96 NZ LYS A 10 5.125 15.575 5.145 1.00 0.00 N ATOM 0 H LYS A 10 8.697 10.385 3.330 1.00 0.00 H new ATOM 0 HA LYS A 10 6.030 9.718 3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.261 11.237 5.234 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.558 12.344 3.908 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.712 11.724 4.660 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.641 12.800 5.686 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.258 14.013 3.432 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.872 13.158 2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.866 15.124 3.502 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.621 14.103 4.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.459 16.272 5.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.599 15.075 5.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.836 16.064 4.565 1.00 0.00 H new ATOM 110 N GLU A 11 6.446 11.866 1.315 1.00 0.00 N ATOM 111 CA GLU A 11 5.798 12.427 0.135 1.00 0.00 C ATOM 112 C GLU A 11 5.039 11.349 -0.633 1.00 0.00 C ATOM 113 O GLU A 11 3.828 11.449 -0.833 1.00 0.00 O ATOM 114 CB GLU A 11 6.834 13.086 -0.778 1.00 0.00 C ATOM 115 CG GLU A 11 6.223 13.820 -1.960 1.00 0.00 C ATOM 116 CD GLU A 11 7.255 14.207 -3.002 1.00 0.00 C ATOM 117 OE1 GLU A 11 8.188 13.411 -3.236 1.00 0.00 O ATOM 118 OE2 GLU A 11 7.129 15.305 -3.583 1.00 0.00 O ATOM 0 H GLU A 11 7.408 12.175 1.456 1.00 0.00 H new ATOM 0 HA GLU A 11 5.085 13.182 0.467 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.428 13.788 -0.193 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.517 12.322 -1.149 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.464 13.189 -2.422 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.717 14.717 -1.604 1.00 0.00 H new ATOM 125 N LEU A 12 5.760 10.319 -1.062 1.00 0.00 N ATOM 126 CA LEU A 12 5.156 9.221 -1.809 1.00 0.00 C ATOM 127 C LEU A 12 3.986 8.617 -1.039 1.00 0.00 C ATOM 128 O LEU A 12 2.937 8.323 -1.614 1.00 0.00 O ATOM 129 CB LEU A 12 6.201 8.142 -2.101 1.00 0.00 C ATOM 130 CG LEU A 12 7.199 8.457 -3.215 1.00 0.00 C ATOM 131 CD1 LEU A 12 6.493 8.521 -4.561 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.923 9.764 -2.928 1.00 0.00 C ATOM 0 H LEU A 12 6.763 10.221 -0.906 1.00 0.00 H new ATOM 0 HA LEU A 12 4.780 9.619 -2.751 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.759 7.948 -1.185 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.680 7.220 -2.358 1.00 0.00 H new ATOM 0 HG LEU A 12 7.938 7.656 -3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.219 8.746 -5.342 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.021 7.561 -4.770 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.733 9.302 -4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.630 9.973 -3.731 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.198 10.575 -2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.461 9.682 -1.984 1.00 0.00 H new ATOM 144 N LEU A 13 4.171 8.437 0.264 1.00 0.00 N ATOM 145 CA LEU A 13 3.130 7.870 1.113 1.00 0.00 C ATOM 146 C LEU A 13 1.875 8.737 1.088 1.00 0.00 C ATOM 147 O LEU A 13 0.762 8.231 0.947 1.00 0.00 O ATOM 148 CB LEU A 13 3.637 7.729 2.550 1.00 0.00 C ATOM 149 CG LEU A 13 2.572 7.463 3.614 1.00 0.00 C ATOM 150 CD1 LEU A 13 2.357 5.968 3.792 1.00 0.00 C ATOM 151 CD2 LEU A 13 2.965 8.108 4.935 1.00 0.00 C ATOM 0 H LEU A 13 5.032 8.676 0.755 1.00 0.00 H new ATOM 0 HA LEU A 13 2.876 6.884 0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.363 6.916 2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.169 8.642 2.818 1.00 0.00 H new ATOM 0 HG LEU A 13 1.634 7.907 3.281 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.596 5.798 4.553 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.030 5.533 2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.291 5.500 4.103 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.195 7.908 5.681 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.915 7.694 5.274 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.067 9.185 4.798 1.00 0.00 H new ATOM 163 N MET A 14 2.063 10.046 1.224 1.00 0.00 N ATOM 164 CA MET A 14 0.946 10.983 1.213 1.00 0.00 C ATOM 165 C MET A 14 0.133 10.845 -0.070 1.00 0.00 C ATOM 166 O MET A 14 -1.098 10.862 -0.042 1.00 0.00 O ATOM 167 CB MET A 14 1.456 12.419 1.355 1.00 0.00 C ATOM 168 CG MET A 14 2.165 12.684 2.673 1.00 0.00 C ATOM 169 SD MET A 14 1.021 13.083 4.009 1.00 0.00 S ATOM 170 CE MET A 14 0.538 14.747 3.554 1.00 0.00 C ATOM 0 H MET A 14 2.978 10.481 1.343 1.00 0.00 H new ATOM 0 HA MET A 14 0.300 10.749 2.059 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.139 12.636 0.534 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.615 13.106 1.260 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.749 11.806 2.950 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.868 13.507 2.544 1.00 0.00 H new ATOM 0 HE1 MET A 14 0.116 15.254 4.422 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.411 15.296 3.202 1.00 0.00 H new ATOM 0 HE3 MET A 14 -0.208 14.705 2.760 1.00 0.00 H new ATOM 180 N LYS A 15 0.828 10.708 -1.194 1.00 0.00 N ATOM 181 CA LYS A 15 0.171 10.565 -2.488 1.00 0.00 C ATOM 182 C LYS A 15 -0.541 9.220 -2.592 1.00 0.00 C ATOM 183 O LYS A 15 -1.660 9.136 -3.100 1.00 0.00 O ATOM 184 CB LYS A 15 1.192 10.703 -3.620 1.00 0.00 C ATOM 185 CG LYS A 15 1.452 12.141 -4.033 1.00 0.00 C ATOM 186 CD LYS A 15 2.536 12.229 -5.094 1.00 0.00 C ATOM 187 CE LYS A 15 3.925 12.181 -4.477 1.00 0.00 C ATOM 188 NZ LYS A 15 4.930 12.893 -5.315 1.00 0.00 N ATOM 0 H LYS A 15 1.847 10.693 -1.235 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.572 11.357 -2.579 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.132 10.248 -3.308 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.839 10.143 -4.486 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.532 12.583 -4.414 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.748 12.723 -3.160 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.422 11.407 -5.801 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.419 13.154 -5.659 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.897 12.630 -3.484 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.230 11.142 -4.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.867 12.823 -4.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.963 12.460 -6.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.662 13.894 -5.402 1.00 0.00 H new ATOM 202 N LEU A 16 0.113 8.171 -2.106 1.00 0.00 N ATOM 203 CA LEU A 16 -0.458 6.829 -2.142 1.00 0.00 C ATOM 204 C LEU A 16 -1.692 6.738 -1.250 1.00 0.00 C ATOM 205 O LEU A 16 -2.657 6.049 -1.578 1.00 0.00 O ATOM 206 CB LEU A 16 0.583 5.799 -1.700 1.00 0.00 C ATOM 207 CG LEU A 16 0.099 4.350 -1.617 1.00 0.00 C ATOM 208 CD1 LEU A 16 -0.058 3.759 -3.009 1.00 0.00 C ATOM 209 CD2 LEU A 16 1.061 3.514 -0.786 1.00 0.00 C ATOM 0 H LEU A 16 1.039 8.224 -1.682 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.758 6.616 -3.168 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.424 5.841 -2.392 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.962 6.092 -0.721 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.875 4.340 -1.129 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.403 2.728 -2.930 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.786 4.343 -3.572 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.902 3.782 -3.524 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.701 2.486 -0.737 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.049 3.531 -1.246 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.123 3.925 0.222 1.00 0.00 H new ATOM 221 N ARG A 17 -1.653 7.440 -0.122 1.00 0.00 N ATOM 222 CA ARG A 17 -2.768 7.439 0.817 1.00 0.00 C ATOM 223 C ARG A 17 -4.102 7.497 0.077 1.00 0.00 C ATOM 224 O ARG A 17 -5.006 6.706 0.345 1.00 0.00 O ATOM 225 CB ARG A 17 -2.654 8.624 1.778 1.00 0.00 C ATOM 226 CG ARG A 17 -3.749 8.660 2.832 1.00 0.00 C ATOM 227 CD ARG A 17 -3.497 9.752 3.860 1.00 0.00 C ATOM 228 NE ARG A 17 -4.108 11.021 3.472 1.00 0.00 N ATOM 229 CZ ARG A 17 -5.415 11.251 3.515 1.00 0.00 C ATOM 230 NH1 ARG A 17 -6.245 10.302 3.929 1.00 0.00 N ATOM 231 NH2 ARG A 17 -5.895 12.431 3.146 1.00 0.00 N ATOM 0 H ARG A 17 -0.861 8.016 0.164 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.729 6.511 1.388 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.684 8.586 2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.683 9.550 1.204 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.713 8.827 2.351 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.806 7.693 3.333 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.894 9.439 4.826 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.423 9.890 3.986 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.497 11.772 3.150 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.879 9.394 4.215 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.249 10.481 3.961 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.260 13.163 2.829 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.899 12.606 3.180 1.00 0.00 H new ATOM 245 N ARG A 18 -4.216 8.438 -0.854 1.00 0.00 N ATOM 246 CA ARG A 18 -5.439 8.600 -1.631 1.00 0.00 C ATOM 247 C ARG A 18 -5.501 7.581 -2.766 1.00 0.00 C ATOM 248 O ARG A 18 -6.568 7.058 -3.087 1.00 0.00 O ATOM 249 CB ARG A 18 -5.523 10.018 -2.200 1.00 0.00 C ATOM 250 CG ARG A 18 -4.322 10.407 -3.045 1.00 0.00 C ATOM 251 CD ARG A 18 -4.410 11.854 -3.505 1.00 0.00 C ATOM 252 NE ARG A 18 -5.141 11.986 -4.762 1.00 0.00 N ATOM 253 CZ ARG A 18 -6.465 12.076 -4.836 1.00 0.00 C ATOM 254 NH1 ARG A 18 -7.197 12.051 -3.731 1.00 0.00 N ATOM 255 NH2 ARG A 18 -7.058 12.194 -6.017 1.00 0.00 N ATOM 0 H ARG A 18 -3.476 9.100 -1.089 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.287 8.431 -0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.426 10.105 -2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.622 10.725 -1.377 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.408 10.262 -2.469 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.259 9.751 -3.913 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.902 12.449 -2.736 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.405 12.257 -3.626 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.607 12.010 -5.630 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.744 11.963 -2.821 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.213 12.120 -3.791 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.498 12.216 -6.869 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.074 12.263 -6.073 1.00 0.00 H new ATOM 269 N LYS A 19 -4.350 7.304 -3.369 1.00 0.00 N ATOM 270 CA LYS A 19 -4.272 6.348 -4.467 1.00 0.00 C ATOM 271 C LYS A 19 -4.953 5.034 -4.094 1.00 0.00 C ATOM 272 O LYS A 19 -5.636 4.422 -4.915 1.00 0.00 O ATOM 273 CB LYS A 19 -2.811 6.089 -4.842 1.00 0.00 C ATOM 274 CG LYS A 19 -2.612 5.740 -6.307 1.00 0.00 C ATOM 275 CD LYS A 19 -2.627 6.981 -7.183 1.00 0.00 C ATOM 276 CE LYS A 19 -1.934 6.733 -8.514 1.00 0.00 C ATOM 277 NZ LYS A 19 -2.705 5.792 -9.373 1.00 0.00 N ATOM 0 H LYS A 19 -3.458 7.728 -3.116 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.791 6.775 -5.325 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.221 6.974 -4.605 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.426 5.275 -4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.664 5.217 -6.432 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.398 5.057 -6.629 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.657 7.290 -7.360 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.133 7.801 -6.662 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.804 7.680 -9.038 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.938 6.328 -8.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.200 5.649 -10.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.807 4.880 -8.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.647 6.189 -9.565 1.00 0.00 H new ATOM 291 N THR A 20 -4.763 4.607 -2.849 1.00 0.00 N ATOM 292 CA THR A 20 -5.359 3.367 -2.368 1.00 0.00 C ATOM 293 C THR A 20 -6.458 3.645 -1.349 1.00 0.00 C ATOM 294 O THR A 20 -7.544 3.071 -1.421 1.00 0.00 O ATOM 295 CB THR A 20 -4.302 2.448 -1.728 1.00 0.00 C ATOM 296 OG1 THR A 20 -3.857 3.003 -0.485 1.00 0.00 O ATOM 297 CG2 THR A 20 -3.113 2.259 -2.659 1.00 0.00 C ATOM 0 H THR A 20 -4.201 5.102 -2.156 1.00 0.00 H new ATOM 0 HA THR A 20 -5.789 2.865 -3.235 1.00 0.00 H new ATOM 0 HB THR A 20 -4.760 1.476 -1.548 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.186 2.412 -0.084 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.380 1.606 -2.185 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.450 1.809 -3.593 1.00 0.00 H new ATOM 0 HG23 THR A 20 -2.656 3.227 -2.867 1.00 0.00 H new ATOM 305 N GLY A 21 -6.169 4.530 -0.400 1.00 0.00 N ATOM 306 CA GLY A 21 -7.145 4.869 0.620 1.00 0.00 C ATOM 307 C GLY A 21 -7.078 3.940 1.817 1.00 0.00 C ATOM 308 O GLY A 21 -8.096 3.659 2.450 1.00 0.00 O ATOM 0 H GLY A 21 -5.277 5.018 -0.319 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.980 5.895 0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.145 4.830 0.189 1.00 0.00 H new ATOM 312 N TYR A 22 -5.879 3.462 2.126 1.00 0.00 N ATOM 313 CA TYR A 22 -5.684 2.556 3.252 1.00 0.00 C ATOM 314 C TYR A 22 -5.015 3.275 4.420 1.00 0.00 C ATOM 315 O TYR A 22 -4.694 4.460 4.332 1.00 0.00 O ATOM 316 CB TYR A 22 -4.839 1.354 2.827 1.00 0.00 C ATOM 317 CG TYR A 22 -5.619 0.303 2.069 1.00 0.00 C ATOM 318 CD1 TYR A 22 -5.971 0.495 0.739 1.00 0.00 C ATOM 319 CD2 TYR A 22 -6.005 -0.881 2.684 1.00 0.00 C ATOM 320 CE1 TYR A 22 -6.684 -0.462 0.043 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.717 -1.845 1.996 1.00 0.00 C ATOM 322 CZ TYR A 22 -7.054 -1.630 0.676 1.00 0.00 C ATOM 323 OH TYR A 22 -7.765 -2.586 -0.013 1.00 0.00 O ATOM 0 H TYR A 22 -5.027 3.686 1.613 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.664 2.206 3.577 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.015 1.702 2.205 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.399 0.898 3.714 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.682 1.408 0.240 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.744 -1.051 3.718 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.950 -0.296 -0.991 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -7.008 -2.761 2.489 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.945 -3.348 0.577 1.00 0.00 H new ATOM 333 N SER A 23 -4.807 2.547 5.513 1.00 0.00 N ATOM 334 CA SER A 23 -4.179 3.115 6.700 1.00 0.00 C ATOM 335 C SER A 23 -2.793 3.661 6.373 1.00 0.00 C ATOM 336 O SER A 23 -2.055 3.080 5.577 1.00 0.00 O ATOM 337 CB SER A 23 -4.076 2.058 7.802 1.00 0.00 C ATOM 338 OG SER A 23 -5.358 1.703 8.290 1.00 0.00 O ATOM 0 H SER A 23 -5.064 1.564 5.601 1.00 0.00 H new ATOM 0 HA SER A 23 -4.801 3.938 7.052 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.573 1.172 7.415 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.465 2.439 8.620 1.00 0.00 H new ATOM 0 HG SER A 23 -5.265 1.025 8.992 1.00 0.00 H new ATOM 344 N PHE A 24 -2.445 4.784 6.993 1.00 0.00 N ATOM 345 CA PHE A 24 -1.148 5.411 6.768 1.00 0.00 C ATOM 346 C PHE A 24 -0.022 4.386 6.871 1.00 0.00 C ATOM 347 O PHE A 24 0.753 4.202 5.932 1.00 0.00 O ATOM 348 CB PHE A 24 -0.920 6.537 7.779 1.00 0.00 C ATOM 349 CG PHE A 24 -1.417 7.874 7.308 1.00 0.00 C ATOM 350 CD1 PHE A 24 -0.697 8.608 6.379 1.00 0.00 C ATOM 351 CD2 PHE A 24 -2.604 8.398 7.795 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.151 9.839 5.944 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.064 9.627 7.363 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.336 10.349 6.437 1.00 0.00 C ATOM 0 H PHE A 24 -3.043 5.278 7.655 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.145 5.828 5.761 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.419 6.282 8.714 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.146 6.610 7.996 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.230 8.213 5.990 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.176 7.839 8.521 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.580 10.401 5.220 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.992 10.023 7.749 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.693 11.311 6.099 1.00 0.00 H new ATOM 364 N VAL A 25 0.061 3.719 8.018 1.00 0.00 N ATOM 365 CA VAL A 25 1.090 2.712 8.244 1.00 0.00 C ATOM 366 C VAL A 25 1.072 1.652 7.148 1.00 0.00 C ATOM 367 O VAL A 25 2.118 1.259 6.635 1.00 0.00 O ATOM 368 CB VAL A 25 0.911 2.024 9.611 1.00 0.00 C ATOM 369 CG1 VAL A 25 1.976 0.957 9.816 1.00 0.00 C ATOM 370 CG2 VAL A 25 0.951 3.051 10.733 1.00 0.00 C ATOM 0 H VAL A 25 -0.573 3.858 8.805 1.00 0.00 H new ATOM 0 HA VAL A 25 2.049 3.230 8.229 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.064 1.538 9.628 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.833 0.482 10.787 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.895 0.207 9.030 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.964 1.417 9.779 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.823 2.548 11.691 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.911 3.567 10.720 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.148 3.774 10.593 1.00 0.00 H new ATOM 380 N ASN A 26 -0.125 1.194 6.795 1.00 0.00 N ATOM 381 CA ASN A 26 -0.279 0.179 5.759 1.00 0.00 C ATOM 382 C ASN A 26 0.424 0.603 4.473 1.00 0.00 C ATOM 383 O ASN A 26 1.258 -0.130 3.939 1.00 0.00 O ATOM 384 CB ASN A 26 -1.762 -0.075 5.483 1.00 0.00 C ATOM 385 CG ASN A 26 -2.345 -1.143 6.389 1.00 0.00 C ATOM 386 OD1 ASN A 26 -2.434 -0.839 7.679 1.00 0.00 O flip ATOM 387 ND2 ASN A 26 -2.710 -2.227 5.934 1.00 0.00 N flip ATOM 0 H ASN A 26 -1.001 1.509 7.211 1.00 0.00 H new ATOM 0 HA ASN A 26 0.181 -0.742 6.116 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.318 0.853 5.616 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.889 -0.376 4.443 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.623 -2.417 4.936 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.100 -2.936 6.555 1.00 0.00 H new ATOM 394 N CYS A 27 0.083 1.789 3.982 1.00 0.00 N ATOM 395 CA CYS A 27 0.681 2.311 2.759 1.00 0.00 C ATOM 396 C CYS A 27 2.203 2.227 2.819 1.00 0.00 C ATOM 397 O CYS A 27 2.852 1.817 1.856 1.00 0.00 O ATOM 398 CB CYS A 27 0.247 3.760 2.531 1.00 0.00 C ATOM 399 SG CYS A 27 -1.407 3.932 1.820 1.00 0.00 S ATOM 0 H CYS A 27 -0.605 2.407 4.412 1.00 0.00 H new ATOM 0 HA CYS A 27 0.334 1.700 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.279 4.292 3.482 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.967 4.244 1.871 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.096 4.781 2.524 1.00 0.00 H new ATOM 405 N LYS A 28 2.767 2.620 3.956 1.00 0.00 N ATOM 406 CA LYS A 28 4.213 2.590 4.143 1.00 0.00 C ATOM 407 C LYS A 28 4.771 1.200 3.851 1.00 0.00 C ATOM 408 O LYS A 28 5.629 1.034 2.984 1.00 0.00 O ATOM 409 CB LYS A 28 4.571 3.005 5.571 1.00 0.00 C ATOM 410 CG LYS A 28 5.953 3.624 5.696 1.00 0.00 C ATOM 411 CD LYS A 28 5.908 5.131 5.509 1.00 0.00 C ATOM 412 CE LYS A 28 5.495 5.840 6.790 1.00 0.00 C ATOM 413 NZ LYS A 28 6.621 5.934 7.760 1.00 0.00 N ATOM 0 H LYS A 28 2.245 2.963 4.762 1.00 0.00 H new ATOM 0 HA LYS A 28 4.660 3.296 3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.829 3.718 5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.513 2.131 6.220 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.370 3.390 6.676 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.618 3.184 4.953 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.888 5.489 5.194 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.207 5.379 4.712 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.137 6.841 6.551 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.664 5.305 7.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.299 6.423 8.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.947 4.978 8.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.405 6.467 7.331 1.00 0.00 H new ATOM 427 N LYS A 29 4.277 0.205 4.578 1.00 0.00 N ATOM 428 CA LYS A 29 4.723 -1.171 4.396 1.00 0.00 C ATOM 429 C LYS A 29 4.703 -1.559 2.921 1.00 0.00 C ATOM 430 O LYS A 29 5.664 -2.132 2.407 1.00 0.00 O ATOM 431 CB LYS A 29 3.836 -2.127 5.198 1.00 0.00 C ATOM 432 CG LYS A 29 4.539 -3.411 5.606 1.00 0.00 C ATOM 433 CD LYS A 29 3.557 -4.435 6.149 1.00 0.00 C ATOM 434 CE LYS A 29 4.186 -5.818 6.235 1.00 0.00 C ATOM 435 NZ LYS A 29 3.438 -6.710 7.164 1.00 0.00 N ATOM 0 H LYS A 29 3.567 0.326 5.300 1.00 0.00 H new ATOM 0 HA LYS A 29 5.748 -1.245 4.759 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.482 -1.616 6.093 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.956 -2.377 4.605 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.064 -3.829 4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.292 -3.190 6.363 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.217 -4.126 7.138 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.677 -4.473 5.507 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.212 -6.267 5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.219 -5.727 6.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.897 -7.642 7.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.434 -6.294 8.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.459 -6.817 6.829 1.00 0.00 H new ATOM 449 N ALA A 30 3.604 -1.242 2.245 1.00 0.00 N ATOM 450 CA ALA A 30 3.462 -1.554 0.829 1.00 0.00 C ATOM 451 C ALA A 30 4.519 -0.834 -0.001 1.00 0.00 C ATOM 452 O ALA A 30 5.103 -1.412 -0.919 1.00 0.00 O ATOM 453 CB ALA A 30 2.067 -1.186 0.345 1.00 0.00 C ATOM 0 H ALA A 30 2.799 -0.769 2.656 1.00 0.00 H new ATOM 0 HA ALA A 30 3.608 -2.627 0.702 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.975 -1.424 -0.715 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.325 -1.751 0.910 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.900 -0.119 0.493 1.00 0.00 H new ATOM 459 N LEU A 31 4.759 0.431 0.326 1.00 0.00 N ATOM 460 CA LEU A 31 5.746 1.232 -0.391 1.00 0.00 C ATOM 461 C LEU A 31 7.142 0.633 -0.246 1.00 0.00 C ATOM 462 O LEU A 31 7.997 0.813 -1.112 1.00 0.00 O ATOM 463 CB LEU A 31 5.740 2.670 0.129 1.00 0.00 C ATOM 464 CG LEU A 31 4.636 3.577 -0.417 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.506 4.831 0.432 1.00 0.00 C ATOM 466 CD2 LEU A 31 4.915 3.940 -1.869 1.00 0.00 C ATOM 0 H LEU A 31 4.284 0.924 1.082 1.00 0.00 H new ATOM 0 HA LEU A 31 5.478 1.233 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.655 2.642 1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.703 3.123 -0.104 1.00 0.00 H new ATOM 0 HG LEU A 31 3.691 3.035 -0.373 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.716 5.464 0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.260 4.553 1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.449 5.377 0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.120 4.586 -2.242 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.869 4.463 -1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.956 3.031 -2.470 1.00 0.00 H new ATOM 478 N GLU A 32 7.363 -0.081 0.854 1.00 0.00 N ATOM 479 CA GLU A 32 8.654 -0.707 1.110 1.00 0.00 C ATOM 480 C GLU A 32 8.762 -2.047 0.388 1.00 0.00 C ATOM 481 O GLU A 32 9.739 -2.311 -0.314 1.00 0.00 O ATOM 482 CB GLU A 32 8.860 -0.907 2.613 1.00 0.00 C ATOM 483 CG GLU A 32 9.281 0.357 3.343 1.00 0.00 C ATOM 484 CD GLU A 32 10.130 0.069 4.566 1.00 0.00 C ATOM 485 OE1 GLU A 32 10.984 -0.839 4.496 1.00 0.00 O ATOM 486 OE2 GLU A 32 9.939 0.752 5.594 1.00 0.00 O ATOM 0 H GLU A 32 6.665 -0.240 1.581 1.00 0.00 H new ATOM 0 HA GLU A 32 9.432 -0.045 0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.934 -1.279 3.052 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.617 -1.676 2.768 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.839 0.997 2.660 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.392 0.911 3.645 1.00 0.00 H new ATOM 493 N THR A 33 7.751 -2.892 0.567 1.00 0.00 N ATOM 494 CA THR A 33 7.732 -4.205 -0.065 1.00 0.00 C ATOM 495 C THR A 33 7.765 -4.085 -1.585 1.00 0.00 C ATOM 496 O THR A 33 8.452 -4.849 -2.262 1.00 0.00 O ATOM 497 CB THR A 33 6.484 -5.009 0.348 1.00 0.00 C ATOM 498 OG1 THR A 33 6.755 -6.412 0.260 1.00 0.00 O ATOM 499 CG2 THR A 33 5.298 -4.659 -0.537 1.00 0.00 C ATOM 0 H THR A 33 6.935 -2.690 1.145 1.00 0.00 H new ATOM 0 HA THR A 33 8.624 -4.732 0.274 1.00 0.00 H new ATOM 0 HB THR A 33 6.236 -4.751 1.378 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.958 -6.916 0.525 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.429 -5.239 -0.227 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.077 -3.596 -0.445 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.537 -4.891 -1.575 1.00 0.00 H new ATOM 507 N CYS A 34 7.018 -3.121 -2.113 1.00 0.00 N ATOM 508 CA CYS A 34 6.962 -2.901 -3.554 1.00 0.00 C ATOM 509 C CYS A 34 8.240 -2.234 -4.052 1.00 0.00 C ATOM 510 O CYS A 34 8.966 -2.795 -4.872 1.00 0.00 O ATOM 511 CB CYS A 34 5.750 -2.040 -3.913 1.00 0.00 C ATOM 512 SG CYS A 34 4.178 -2.933 -3.891 1.00 0.00 S ATOM 0 H CYS A 34 6.444 -2.480 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 34 6.866 -3.871 -4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.691 -1.205 -3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.901 -1.615 -4.906 1.00 0.00 H new ATOM 0 HG CYS A 34 3.760 -3.045 -2.665 1.00 0.00 H new ATOM 518 N GLY A 35 8.508 -1.032 -3.552 1.00 0.00 N ATOM 519 CA GLY A 35 9.698 -0.307 -3.959 1.00 0.00 C ATOM 520 C GLY A 35 9.389 1.105 -4.415 1.00 0.00 C ATOM 521 O GLY A 35 9.839 1.536 -5.475 1.00 0.00 O ATOM 0 H GLY A 35 7.922 -0.547 -2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.400 -0.271 -3.126 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.190 -0.847 -4.768 1.00 0.00 H new ATOM 525 N GLY A 36 8.616 1.829 -3.610 1.00 0.00 N ATOM 526 CA GLY A 36 8.259 3.193 -3.954 1.00 0.00 C ATOM 527 C GLY A 36 7.512 3.282 -5.270 1.00 0.00 C ATOM 528 O GLY A 36 7.750 4.191 -6.066 1.00 0.00 O ATOM 0 H GLY A 36 8.231 1.495 -2.726 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.642 3.615 -3.160 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.163 3.799 -4.011 1.00 0.00 H new ATOM 532 N ASP A 37 6.608 2.337 -5.500 1.00 0.00 N ATOM 533 CA ASP A 37 5.824 2.312 -6.730 1.00 0.00 C ATOM 534 C ASP A 37 4.332 2.416 -6.425 1.00 0.00 C ATOM 535 O ASP A 37 3.632 1.405 -6.349 1.00 0.00 O ATOM 536 CB ASP A 37 6.108 1.031 -7.516 1.00 0.00 C ATOM 537 CG ASP A 37 7.365 1.136 -8.357 1.00 0.00 C ATOM 538 OD1 ASP A 37 7.278 1.642 -9.495 1.00 0.00 O ATOM 539 OD2 ASP A 37 8.437 0.712 -7.876 1.00 0.00 O ATOM 0 H ASP A 37 6.399 1.578 -4.851 1.00 0.00 H new ATOM 0 HA ASP A 37 6.115 3.171 -7.334 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.207 0.196 -6.822 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.259 0.809 -8.162 1.00 0.00 H new ATOM 544 N LEU A 38 3.853 3.642 -6.251 1.00 0.00 N ATOM 545 CA LEU A 38 2.445 3.879 -5.953 1.00 0.00 C ATOM 546 C LEU A 38 1.559 2.870 -6.678 1.00 0.00 C ATOM 547 O LEU A 38 0.598 2.351 -6.110 1.00 0.00 O ATOM 548 CB LEU A 38 2.051 5.301 -6.353 1.00 0.00 C ATOM 549 CG LEU A 38 2.211 6.371 -5.272 1.00 0.00 C ATOM 550 CD1 LEU A 38 3.637 6.900 -5.252 1.00 0.00 C ATOM 551 CD2 LEU A 38 1.222 7.506 -5.494 1.00 0.00 C ATOM 0 H LEU A 38 4.419 4.488 -6.311 1.00 0.00 H new ATOM 0 HA LEU A 38 2.300 3.758 -4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.649 5.593 -7.216 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.010 5.291 -6.675 1.00 0.00 H new ATOM 0 HG LEU A 38 2.000 5.917 -4.304 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.732 7.660 -4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.326 6.081 -5.044 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.876 7.338 -6.221 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.350 8.258 -4.715 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.401 7.959 -6.469 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.205 7.115 -5.457 1.00 0.00 H new ATOM 563 N LYS A 39 1.889 2.597 -7.935 1.00 0.00 N ATOM 564 CA LYS A 39 1.126 1.648 -8.738 1.00 0.00 C ATOM 565 C LYS A 39 1.110 0.271 -8.083 1.00 0.00 C ATOM 566 O LYS A 39 0.049 -0.252 -7.744 1.00 0.00 O ATOM 567 CB LYS A 39 1.718 1.548 -10.146 1.00 0.00 C ATOM 568 CG LYS A 39 1.060 0.485 -11.008 1.00 0.00 C ATOM 569 CD LYS A 39 1.772 0.330 -12.342 1.00 0.00 C ATOM 570 CE LYS A 39 1.123 -0.747 -13.198 1.00 0.00 C ATOM 571 NZ LYS A 39 1.693 -2.094 -12.921 1.00 0.00 N ATOM 0 H LYS A 39 2.680 3.019 -8.421 1.00 0.00 H new ATOM 0 HA LYS A 39 0.100 2.010 -8.807 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.623 2.515 -10.640 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.784 1.333 -10.069 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.065 -0.468 -10.479 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.017 0.749 -11.180 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.756 1.280 -12.877 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.818 0.078 -12.170 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.049 -0.762 -13.011 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.260 -0.505 -14.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.224 -2.800 -13.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.713 -2.088 -13.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.540 -2.337 -11.921 1.00 0.00 H new ATOM 585 N GLN A 40 2.293 -0.311 -7.908 1.00 0.00 N ATOM 586 CA GLN A 40 2.413 -1.627 -7.293 1.00 0.00 C ATOM 587 C GLN A 40 1.864 -1.615 -5.870 1.00 0.00 C ATOM 588 O GLN A 40 1.068 -2.476 -5.495 1.00 0.00 O ATOM 589 CB GLN A 40 3.875 -2.078 -7.284 1.00 0.00 C ATOM 590 CG GLN A 40 4.316 -2.735 -8.582 1.00 0.00 C ATOM 591 CD GLN A 40 3.809 -4.157 -8.718 1.00 0.00 C ATOM 592 OE1 GLN A 40 2.941 -4.443 -9.543 1.00 0.00 O ATOM 593 NE2 GLN A 40 4.350 -5.059 -7.907 1.00 0.00 N ATOM 0 H GLN A 40 3.181 0.109 -8.184 1.00 0.00 H new ATOM 0 HA GLN A 40 1.827 -2.331 -7.884 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.512 -1.215 -7.088 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.026 -2.778 -6.462 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.957 -2.143 -9.424 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.405 -2.735 -8.633 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.067 -4.778 -7.238 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.049 -6.032 -7.953 1.00 0.00 H new ATOM 602 N ALA A 41 2.294 -0.635 -5.083 1.00 0.00 N ATOM 603 CA ALA A 41 1.844 -0.510 -3.703 1.00 0.00 C ATOM 604 C ALA A 41 0.392 -0.952 -3.557 1.00 0.00 C ATOM 605 O ALA A 41 0.063 -1.753 -2.683 1.00 0.00 O ATOM 606 CB ALA A 41 2.013 0.923 -3.220 1.00 0.00 C ATOM 0 H ALA A 41 2.954 0.085 -5.378 1.00 0.00 H new ATOM 0 HA ALA A 41 2.459 -1.164 -3.086 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.673 1.001 -2.187 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.064 1.205 -3.278 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.423 1.591 -3.848 1.00 0.00 H new ATOM 612 N GLU A 42 -0.472 -0.423 -4.418 1.00 0.00 N ATOM 613 CA GLU A 42 -1.890 -0.762 -4.382 1.00 0.00 C ATOM 614 C GLU A 42 -2.092 -2.268 -4.524 1.00 0.00 C ATOM 615 O GLU A 42 -2.693 -2.908 -3.660 1.00 0.00 O ATOM 616 CB GLU A 42 -2.641 -0.029 -5.495 1.00 0.00 C ATOM 617 CG GLU A 42 -4.052 -0.546 -5.721 1.00 0.00 C ATOM 618 CD GLU A 42 -4.078 -1.845 -6.504 1.00 0.00 C ATOM 619 OE1 GLU A 42 -3.901 -1.795 -7.739 1.00 0.00 O ATOM 620 OE2 GLU A 42 -4.277 -2.909 -5.882 1.00 0.00 O ATOM 0 H GLU A 42 -0.215 0.241 -5.148 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.288 -0.448 -3.417 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.687 1.033 -5.253 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.077 -0.120 -6.423 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.539 -0.697 -4.757 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.630 0.208 -6.255 1.00 0.00 H new ATOM 627 N ILE A 43 -1.587 -2.827 -5.618 1.00 0.00 N ATOM 628 CA ILE A 43 -1.712 -4.256 -5.873 1.00 0.00 C ATOM 629 C ILE A 43 -1.378 -5.068 -4.626 1.00 0.00 C ATOM 630 O ILE A 43 -2.110 -5.986 -4.256 1.00 0.00 O ATOM 631 CB ILE A 43 -0.794 -4.705 -7.026 1.00 0.00 C ATOM 632 CG1 ILE A 43 -1.141 -3.946 -8.308 1.00 0.00 C ATOM 633 CG2 ILE A 43 -0.913 -6.206 -7.244 1.00 0.00 C ATOM 634 CD1 ILE A 43 0.034 -3.775 -9.245 1.00 0.00 C ATOM 0 H ILE A 43 -1.087 -2.312 -6.342 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.749 -4.437 -6.154 1.00 0.00 H new ATOM 0 HB ILE A 43 0.238 -4.477 -6.759 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.938 -4.476 -8.830 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.531 -2.963 -8.044 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.259 -6.508 -8.062 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.622 -6.730 -6.334 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.944 -6.457 -7.493 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.285 -3.228 -10.133 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.824 -3.218 -8.740 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.411 -4.755 -9.538 1.00 0.00 H new ATOM 646 N TRP A 44 -0.269 -4.723 -3.983 1.00 0.00 N ATOM 647 CA TRP A 44 0.162 -5.419 -2.775 1.00 0.00 C ATOM 648 C TRP A 44 -0.948 -5.434 -1.730 1.00 0.00 C ATOM 649 O TRP A 44 -1.493 -6.489 -1.404 1.00 0.00 O ATOM 650 CB TRP A 44 1.413 -4.755 -2.198 1.00 0.00 C ATOM 651 CG TRP A 44 2.061 -5.555 -1.109 1.00 0.00 C ATOM 652 CD1 TRP A 44 2.968 -6.565 -1.262 1.00 0.00 C ATOM 653 CD2 TRP A 44 1.851 -5.413 0.300 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.333 -7.060 -0.033 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.663 -6.369 0.941 1.00 0.00 C ATOM 656 CE3 TRP A 44 1.057 -4.570 1.082 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.701 -6.503 2.326 1.00 0.00 C ATOM 658 CZ3 TRP A 44 1.096 -4.705 2.457 1.00 0.00 C ATOM 659 CH2 TRP A 44 1.914 -5.665 3.068 1.00 0.00 C ATOM 0 H TRP A 44 0.348 -3.966 -4.277 1.00 0.00 H new ATOM 0 HA TRP A 44 0.397 -6.449 -3.043 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.134 -4.596 -3.000 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.147 -3.772 -1.808 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.343 -6.922 -2.210 1.00 0.00 H new ATOM 0 HE1 TRP A 44 3.995 -7.819 0.128 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.424 -3.826 0.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.330 -7.243 2.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.486 -4.060 3.071 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.923 -5.745 4.145 1.00 0.00 H new ATOM 670 N LEU A 45 -1.279 -4.258 -1.208 1.00 0.00 N ATOM 671 CA LEU A 45 -2.326 -4.136 -0.199 1.00 0.00 C ATOM 672 C LEU A 45 -3.541 -4.980 -0.570 1.00 0.00 C ATOM 673 O LEU A 45 -4.134 -5.641 0.282 1.00 0.00 O ATOM 674 CB LEU A 45 -2.738 -2.671 -0.038 1.00 0.00 C ATOM 675 CG LEU A 45 -1.666 -1.729 0.513 1.00 0.00 C ATOM 676 CD1 LEU A 45 -2.124 -0.283 0.411 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.333 -2.085 1.954 1.00 0.00 C ATOM 0 H LEU A 45 -0.838 -3.375 -1.467 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.928 -4.502 0.748 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.058 -2.296 -1.010 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.605 -2.628 0.622 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.763 -1.846 -0.086 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.349 0.373 0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.311 -0.033 -0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.041 -0.150 0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.569 -1.405 2.330 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.230 -1.997 2.567 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.961 -3.109 1.999 1.00 0.00 H new ATOM 689 N HIS A 46 -3.905 -4.954 -1.849 1.00 0.00 N ATOM 690 CA HIS A 46 -5.048 -5.719 -2.333 1.00 0.00 C ATOM 691 C HIS A 46 -4.776 -7.217 -2.246 1.00 0.00 C ATOM 692 O HIS A 46 -5.652 -7.998 -1.874 1.00 0.00 O ATOM 693 CB HIS A 46 -5.373 -5.332 -3.776 1.00 0.00 C ATOM 694 CG HIS A 46 -5.883 -3.931 -3.920 1.00 0.00 C ATOM 695 ND1 HIS A 46 -5.532 -2.910 -3.062 1.00 0.00 N ATOM 696 CD2 HIS A 46 -6.721 -3.382 -4.831 1.00 0.00 C ATOM 697 CE1 HIS A 46 -6.133 -1.795 -3.437 1.00 0.00 C ATOM 698 NE2 HIS A 46 -6.860 -2.055 -4.509 1.00 0.00 N ATOM 0 H HIS A 46 -3.425 -4.412 -2.567 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.904 -5.486 -1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.477 -5.448 -4.385 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.118 -6.023 -4.170 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -7.192 -3.893 -5.657 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.045 -0.835 -2.950 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.432 -1.379 -5.015 1.00 0.00 H new ATOM 707 N LYS A 47 -3.555 -7.613 -2.590 1.00 0.00 N ATOM 708 CA LYS A 47 -3.165 -9.017 -2.550 1.00 0.00 C ATOM 709 C LYS A 47 -3.265 -9.570 -1.132 1.00 0.00 C ATOM 710 O LYS A 47 -3.874 -10.615 -0.906 1.00 0.00 O ATOM 711 CB LYS A 47 -1.738 -9.187 -3.076 1.00 0.00 C ATOM 712 CG LYS A 47 -1.665 -9.425 -4.574 1.00 0.00 C ATOM 713 CD LYS A 47 -0.230 -9.592 -5.043 1.00 0.00 C ATOM 714 CE LYS A 47 -0.161 -10.312 -6.381 1.00 0.00 C ATOM 715 NZ LYS A 47 -0.204 -11.792 -6.218 1.00 0.00 N ATOM 0 H LYS A 47 -2.818 -6.980 -2.900 1.00 0.00 H new ATOM 0 HA LYS A 47 -3.850 -9.576 -3.188 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.161 -8.296 -2.830 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.267 -10.024 -2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.238 -10.316 -4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.125 -8.588 -5.099 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.241 -8.613 -5.131 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.335 -10.152 -4.298 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.992 -9.992 -7.009 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.756 -10.030 -6.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.155 -12.246 -7.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.603 -12.101 -5.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.091 -12.064 -5.748 1.00 0.00 H new ATOM 729 N GLU A 48 -2.666 -8.860 -0.182 1.00 0.00 N ATOM 730 CA GLU A 48 -2.689 -9.280 1.215 1.00 0.00 C ATOM 731 C GLU A 48 -4.118 -9.313 1.749 1.00 0.00 C ATOM 732 O GLU A 48 -4.492 -10.217 2.495 1.00 0.00 O ATOM 733 CB GLU A 48 -1.835 -8.340 2.068 1.00 0.00 C ATOM 734 CG GLU A 48 -0.376 -8.755 2.157 1.00 0.00 C ATOM 735 CD GLU A 48 -0.207 -10.212 2.541 1.00 0.00 C ATOM 736 OE1 GLU A 48 -0.487 -10.553 3.710 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.204 -11.012 1.675 1.00 0.00 O ATOM 0 H GLU A 48 -2.159 -7.992 -0.353 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.275 -10.287 1.272 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.893 -7.334 1.653 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.253 -8.295 3.074 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.108 -8.578 1.196 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.132 -8.129 2.890 1.00 0.00 H new ATOM 744 N ALA A 49 -4.911 -8.319 1.363 1.00 0.00 N ATOM 745 CA ALA A 49 -6.298 -8.234 1.801 1.00 0.00 C ATOM 746 C ALA A 49 -7.102 -9.435 1.315 1.00 0.00 C ATOM 747 O ALA A 49 -8.033 -9.881 1.985 1.00 0.00 O ATOM 748 CB ALA A 49 -6.929 -6.940 1.308 1.00 0.00 C ATOM 0 H ALA A 49 -4.616 -7.561 0.747 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.310 -8.239 2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.965 -6.890 1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.377 -6.090 1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -6.898 -6.912 0.219 1.00 0.00 H new ATOM 754 N GLN A 50 -6.736 -9.953 0.147 1.00 0.00 N ATOM 755 CA GLN A 50 -7.426 -11.102 -0.428 1.00 0.00 C ATOM 756 C GLN A 50 -7.096 -12.376 0.343 1.00 0.00 C ATOM 757 O GLN A 50 -7.955 -13.236 0.538 1.00 0.00 O ATOM 758 CB GLN A 50 -7.043 -11.268 -1.900 1.00 0.00 C ATOM 759 CG GLN A 50 -7.952 -10.510 -2.854 1.00 0.00 C ATOM 760 CD GLN A 50 -7.967 -11.110 -4.246 1.00 0.00 C ATOM 761 OE1 GLN A 50 -7.004 -11.752 -4.668 1.00 0.00 O ATOM 762 NE2 GLN A 50 -9.062 -10.905 -4.968 1.00 0.00 N ATOM 0 H GLN A 50 -5.966 -9.596 -0.419 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.499 -10.924 -0.357 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.017 -10.927 -2.041 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.065 -12.327 -2.155 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.966 -10.503 -2.455 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -7.625 -9.472 -2.913 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.836 -10.367 -4.579 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -9.129 -11.286 -5.912 1.00 0.00 H new ATOM 771 N LYS A 51 -5.846 -12.491 0.779 1.00 0.00 N ATOM 772 CA LYS A 51 -5.402 -13.660 1.529 1.00 0.00 C ATOM 773 C LYS A 51 -5.699 -13.496 3.016 1.00 0.00 C ATOM 774 O LYS A 51 -6.497 -14.242 3.584 1.00 0.00 O ATOM 775 CB LYS A 51 -3.903 -13.886 1.320 1.00 0.00 C ATOM 776 CG LYS A 51 -3.465 -13.758 -0.129 1.00 0.00 C ATOM 777 CD LYS A 51 -1.957 -13.885 -0.269 1.00 0.00 C ATOM 778 CE LYS A 51 -1.244 -12.640 0.235 1.00 0.00 C ATOM 779 NZ LYS A 51 -1.096 -11.614 -0.835 1.00 0.00 N ATOM 0 H LYS A 51 -5.122 -11.789 0.626 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.949 -14.527 1.160 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.348 -13.168 1.923 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.639 -14.879 1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.953 -14.528 -0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -3.788 -12.795 -0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.611 -14.755 0.289 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.701 -14.054 -1.315 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.801 -12.216 1.070 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.259 -12.914 0.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -0.978 -10.676 -0.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.261 -11.835 -1.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.945 -11.614 -1.436 1.00 0.00 H new ATOM 793 N GLU A 52 -5.053 -12.516 3.640 1.00 0.00 N ATOM 794 CA GLU A 52 -5.250 -12.256 5.062 1.00 0.00 C ATOM 795 C GLU A 52 -6.736 -12.227 5.409 1.00 0.00 C ATOM 796 O GLU A 52 -7.220 -13.054 6.180 1.00 0.00 O ATOM 797 CB GLU A 52 -4.598 -10.929 5.455 1.00 0.00 C ATOM 798 CG GLU A 52 -3.115 -10.860 5.129 1.00 0.00 C ATOM 799 CD GLU A 52 -2.352 -9.954 6.076 1.00 0.00 C ATOM 800 OE1 GLU A 52 -2.792 -9.802 7.234 1.00 0.00 O ATOM 801 OE2 GLU A 52 -1.314 -9.398 5.658 1.00 0.00 O ATOM 0 H GLU A 52 -4.389 -11.890 3.184 1.00 0.00 H new ATOM 0 HA GLU A 52 -4.779 -13.064 5.622 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -5.112 -10.115 4.943 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.734 -10.769 6.525 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -2.690 -11.863 5.170 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.987 -10.502 4.107 1.00 0.00 H new ATOM 808 N GLY A 53 -7.454 -11.268 4.833 1.00 0.00 N ATOM 809 CA GLY A 53 -8.877 -11.148 5.093 1.00 0.00 C ATOM 810 C GLY A 53 -9.208 -9.949 5.959 1.00 0.00 C ATOM 811 O GLY A 53 -9.908 -10.075 6.964 1.00 0.00 O ATOM 0 H GLY A 53 -7.076 -10.572 4.191 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.411 -11.067 4.146 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.232 -12.055 5.582 1.00 0.00 H new ATOM 815 N TRP A 54 -8.704 -8.783 5.571 1.00 0.00 N ATOM 816 CA TRP A 54 -8.950 -7.556 6.320 1.00 0.00 C ATOM 817 C TRP A 54 -10.425 -7.175 6.272 1.00 0.00 C ATOM 818 O TRP A 54 -11.094 -7.115 7.303 1.00 0.00 O ATOM 819 CB TRP A 54 -8.097 -6.415 5.764 1.00 0.00 C ATOM 820 CG TRP A 54 -6.631 -6.727 5.737 1.00 0.00 C ATOM 821 CD1 TRP A 54 -5.949 -7.532 6.604 1.00 0.00 C ATOM 822 CD2 TRP A 54 -5.668 -6.239 4.797 1.00 0.00 C ATOM 823 NE1 TRP A 54 -4.619 -7.573 6.260 1.00 0.00 N ATOM 824 CE2 TRP A 54 -4.421 -6.789 5.154 1.00 0.00 C ATOM 825 CE3 TRP A 54 -5.738 -5.392 3.688 1.00 0.00 C ATOM 826 CZ2 TRP A 54 -3.257 -6.517 4.441 1.00 0.00 C ATOM 827 CZ3 TRP A 54 -4.581 -5.123 2.981 1.00 0.00 C ATOM 828 CH2 TRP A 54 -3.354 -5.685 3.360 1.00 0.00 C ATOM 0 H TRP A 54 -8.122 -8.661 4.742 1.00 0.00 H new ATOM 0 HA TRP A 54 -8.674 -7.733 7.359 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -8.430 -6.182 4.753 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -8.260 -5.522 6.367 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -6.390 -8.059 7.437 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -3.896 -8.101 6.749 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -6.679 -4.955 3.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -2.310 -6.948 4.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -4.623 -4.469 2.123 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -2.468 -5.456 2.787 1.00 0.00 H new ATOM 839 N SER A 55 -10.927 -6.919 5.068 1.00 0.00 N ATOM 840 CA SER A 55 -12.323 -6.540 4.886 1.00 0.00 C ATOM 841 C SER A 55 -13.157 -7.736 4.436 1.00 0.00 C ATOM 842 O SER A 55 -12.665 -8.623 3.737 1.00 0.00 O ATOM 843 CB SER A 55 -12.438 -5.409 3.862 1.00 0.00 C ATOM 844 OG SER A 55 -12.128 -4.157 4.448 1.00 0.00 O ATOM 0 H SER A 55 -10.387 -6.967 4.204 1.00 0.00 H new ATOM 0 HA SER A 55 -12.707 -6.192 5.845 1.00 0.00 H new ATOM 0 HB2 SER A 55 -11.764 -5.600 3.027 1.00 0.00 H new ATOM 0 HB3 SER A 55 -13.449 -5.383 3.456 1.00 0.00 H new ATOM 0 HG SER A 55 -12.207 -3.451 3.773 1.00 0.00 H new ATOM 850 N LYS A 56 -14.422 -7.753 4.841 1.00 0.00 N ATOM 851 CA LYS A 56 -15.326 -8.838 4.480 1.00 0.00 C ATOM 852 C LYS A 56 -15.941 -8.599 3.104 1.00 0.00 C ATOM 853 O LYS A 56 -16.020 -9.512 2.282 1.00 0.00 O ATOM 854 CB LYS A 56 -16.433 -8.977 5.527 1.00 0.00 C ATOM 855 CG LYS A 56 -17.202 -10.284 5.431 1.00 0.00 C ATOM 856 CD LYS A 56 -18.070 -10.512 6.657 1.00 0.00 C ATOM 857 CE LYS A 56 -18.692 -11.900 6.648 1.00 0.00 C ATOM 858 NZ LYS A 56 -19.912 -11.966 7.500 1.00 0.00 N ATOM 0 H LYS A 56 -14.845 -7.027 5.420 1.00 0.00 H new ATOM 0 HA LYS A 56 -14.749 -9.762 4.445 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -15.993 -8.896 6.521 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -17.130 -8.146 5.418 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -17.827 -10.275 4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -16.502 -11.112 5.321 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -17.469 -10.387 7.558 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -18.858 -9.759 6.692 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -18.948 -12.177 5.625 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -17.962 -12.628 7.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -20.306 -12.928 7.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -19.664 -11.727 8.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -20.619 -11.290 7.147 1.00 0.00 H new ATOM 872 N ALA A 57 -16.373 -7.366 2.860 1.00 0.00 N ATOM 873 CA ALA A 57 -16.976 -7.007 1.583 1.00 0.00 C ATOM 874 C ALA A 57 -16.005 -6.205 0.723 1.00 0.00 C ATOM 875 O ALA A 57 -15.578 -5.116 1.103 1.00 0.00 O ATOM 876 CB ALA A 57 -18.259 -6.219 1.808 1.00 0.00 C ATOM 0 H ALA A 57 -16.316 -6.599 3.530 1.00 0.00 H new ATOM 0 HA ALA A 57 -17.216 -7.928 1.051 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -18.699 -5.957 0.846 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -18.964 -6.826 2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -18.034 -5.309 2.364 1.00 0.00 H new ATOM 882 N ALA A 58 -15.660 -6.753 -0.438 1.00 0.00 N ATOM 883 CA ALA A 58 -14.740 -6.087 -1.352 1.00 0.00 C ATOM 884 C ALA A 58 -15.420 -5.768 -2.679 1.00 0.00 C ATOM 885 O ALA A 58 -15.692 -6.663 -3.479 1.00 0.00 O ATOM 886 CB ALA A 58 -13.508 -6.951 -1.583 1.00 0.00 C ATOM 0 H ALA A 58 -16.003 -7.655 -0.767 1.00 0.00 H new ATOM 0 HA ALA A 58 -14.431 -5.146 -0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -12.830 -6.442 -2.267 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -13.002 -7.125 -0.633 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -13.809 -7.906 -2.014 1.00 0.00 H new ATOM 892 N SER A 59 -15.692 -4.487 -2.906 1.00 0.00 N ATOM 893 CA SER A 59 -16.345 -4.050 -4.135 1.00 0.00 C ATOM 894 C SER A 59 -15.318 -3.795 -5.234 1.00 0.00 C ATOM 895 O SER A 59 -14.112 -3.815 -4.990 1.00 0.00 O ATOM 896 CB SER A 59 -17.162 -2.782 -3.880 1.00 0.00 C ATOM 897 OG SER A 59 -18.489 -3.098 -3.497 1.00 0.00 O ATOM 0 H SER A 59 -15.470 -3.733 -2.255 1.00 0.00 H new ATOM 0 HA SER A 59 -17.014 -4.845 -4.465 1.00 0.00 H new ATOM 0 HB2 SER A 59 -16.686 -2.190 -3.098 1.00 0.00 H new ATOM 0 HB3 SER A 59 -17.177 -2.168 -4.780 1.00 0.00 H new ATOM 0 HG SER A 59 -18.990 -2.271 -3.338 1.00 0.00 H new ATOM 903 N GLY A 60 -15.807 -3.556 -6.447 1.00 0.00 N ATOM 904 CA GLY A 60 -14.919 -3.300 -7.567 1.00 0.00 C ATOM 905 C GLY A 60 -14.378 -4.576 -8.180 1.00 0.00 C ATOM 906 O GLY A 60 -14.145 -5.571 -7.493 1.00 0.00 O ATOM 0 H GLY A 60 -16.801 -3.535 -6.674 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.454 -2.733 -8.329 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -14.087 -2.680 -7.233 1.00 0.00 H new ATOM 910 N PRO A 61 -14.169 -4.559 -9.505 1.00 0.00 N ATOM 911 CA PRO A 61 -13.650 -5.716 -10.240 1.00 0.00 C ATOM 912 C PRO A 61 -12.188 -6.001 -9.915 1.00 0.00 C ATOM 913 O PRO A 61 -11.300 -5.227 -10.274 1.00 0.00 O ATOM 914 CB PRO A 61 -13.801 -5.302 -11.706 1.00 0.00 C ATOM 915 CG PRO A 61 -13.777 -3.813 -11.683 1.00 0.00 C ATOM 916 CD PRO A 61 -14.424 -3.408 -10.388 1.00 0.00 C ATOM 0 HA PRO A 61 -14.182 -6.633 -9.985 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -12.991 -5.702 -12.316 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -14.733 -5.677 -12.129 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -12.755 -3.438 -11.743 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -14.318 -3.401 -12.535 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -13.988 -2.492 -9.990 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -15.491 -3.225 -10.512 1.00 0.00 H new ATOM 924 N SER A 62 -11.944 -7.116 -9.234 1.00 0.00 N ATOM 925 CA SER A 62 -10.589 -7.501 -8.857 1.00 0.00 C ATOM 926 C SER A 62 -9.598 -7.153 -9.964 1.00 0.00 C ATOM 927 O SER A 62 -9.893 -7.309 -11.149 1.00 0.00 O ATOM 928 CB SER A 62 -10.527 -8.999 -8.555 1.00 0.00 C ATOM 929 OG SER A 62 -11.339 -9.329 -7.442 1.00 0.00 O ATOM 0 H SER A 62 -12.667 -7.769 -8.932 1.00 0.00 H new ATOM 0 HA SER A 62 -10.316 -6.945 -7.960 1.00 0.00 H new ATOM 0 HB2 SER A 62 -10.855 -9.563 -9.428 1.00 0.00 H new ATOM 0 HB3 SER A 62 -9.496 -9.291 -8.356 1.00 0.00 H new ATOM 0 HG SER A 62 -11.283 -10.292 -7.271 1.00 0.00 H new ATOM 935 N SER A 63 -8.421 -6.678 -9.568 1.00 0.00 N ATOM 936 CA SER A 63 -7.386 -6.303 -10.525 1.00 0.00 C ATOM 937 C SER A 63 -6.004 -6.361 -9.882 1.00 0.00 C ATOM 938 O SER A 63 -5.850 -6.093 -8.691 1.00 0.00 O ATOM 939 CB SER A 63 -7.650 -4.898 -11.068 1.00 0.00 C ATOM 940 OG SER A 63 -7.048 -4.721 -12.339 1.00 0.00 O ATOM 0 H SER A 63 -8.160 -6.544 -8.591 1.00 0.00 H new ATOM 0 HA SER A 63 -7.413 -7.015 -11.350 1.00 0.00 H new ATOM 0 HB2 SER A 63 -8.724 -4.730 -11.144 1.00 0.00 H new ATOM 0 HB3 SER A 63 -7.260 -4.156 -10.371 1.00 0.00 H new ATOM 0 HG SER A 63 -7.233 -3.816 -12.665 1.00 0.00 H new ATOM 946 N GLY A 64 -5.001 -6.714 -10.680 1.00 0.00 N ATOM 947 CA GLY A 64 -3.644 -6.801 -10.172 1.00 0.00 C ATOM 948 C GLY A 64 -2.616 -6.904 -11.281 1.00 0.00 C ATOM 949 O GLY A 64 -2.025 -5.902 -11.683 1.00 0.00 O ATOM 0 H GLY A 64 -5.104 -6.941 -11.669 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.430 -5.923 -9.563 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.558 -7.670 -9.519 1.00 0.00 H new TER 953 GLY A 64