USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 485 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 15 GLN : amide:sc= -1.17 K(o=-1.4,f=-6!) USER MOD Set 1.2: A 31 TYR OH : rot 30:sc= -0.24 USER MOD Single : A 1 MET CE :methyl 160:sc= -0.0502 (180deg=-0.427) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -163:sc= -0.0679 (180deg=-0.374) USER MOD Single : A 4 GLN : amide:sc= -0.692 K(o=-0.69,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 75:sc= 0.77 USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0884) USER MOD Single : A 22 ASN : amide:sc= -0.0243 K(o=-0.024,f=-0.96) USER MOD Single : A 25 SER OG : rot 180:sc= -0.177 USER MOD Single : A 26 GLN : amide:sc= -1.86! K(o=-1.9!,f=-0.92) USER MOD Single : A 29 CYS SG : rot 180:sc= -0.114 USER MOD Single : A 32 GLN : amide:sc= -0.25 K(o=-0.25,f=-2.5) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 38 SER OG : rot 3:sc= 0.818 USER MOD Single : A 39 TYR OH : rot 30:sc= 0.525 USER MOD Single : A 51 LYS NZ :NH3+ 162:sc= -0.0638 (180deg=-0.413) USER MOD Single : A 52 GLN : amide:sc= 0.493 X(o=0.49,f=0) USER MOD Single : A 53 SER OG : rot 80:sc= 1.3 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 24.597 0.918 10.852 1.00 0.00 N ATOM 2 CA MET A 1 23.972 -0.412 10.686 1.00 0.00 C ATOM 3 C MET A 1 22.538 -0.390 11.188 1.00 0.00 C ATOM 4 O MET A 1 22.265 0.093 12.285 1.00 0.00 O ATOM 5 CB MET A 1 24.759 -1.481 11.448 1.00 0.00 C ATOM 6 CG MET A 1 24.236 -2.889 11.213 1.00 0.00 C ATOM 7 SD MET A 1 25.035 -4.118 12.260 1.00 0.00 S ATOM 8 CE MET A 1 24.379 -3.673 13.867 1.00 0.00 C ATOM 0 H1 MET A 1 25.577 0.887 10.504 1.00 0.00 H new ATOM 0 H2 MET A 1 24.059 1.624 10.310 1.00 0.00 H new ATOM 0 H3 MET A 1 24.595 1.179 11.859 1.00 0.00 H new ATOM 0 HA MET A 1 23.980 -0.655 9.624 1.00 0.00 H new ATOM 0 HB2 MET A 1 25.806 -1.434 11.149 1.00 0.00 H new ATOM 0 HB3 MET A 1 24.722 -1.260 12.515 1.00 0.00 H new ATOM 0 HG2 MET A 1 23.162 -2.907 11.395 1.00 0.00 H new ATOM 0 HG3 MET A 1 24.386 -3.157 10.167 1.00 0.00 H new ATOM 0 HE1 MET A 1 24.480 -4.518 14.548 1.00 0.00 H new ATOM 0 HE2 MET A 1 24.932 -2.821 14.262 1.00 0.00 H new ATOM 0 HE3 MET A 1 23.326 -3.409 13.770 1.00 0.00 H new ATOM 20 N LYS A 2 21.628 -0.909 10.381 1.00 0.00 N ATOM 21 CA LYS A 2 20.235 -1.038 10.778 1.00 0.00 C ATOM 22 C LYS A 2 19.821 -2.497 10.687 1.00 0.00 C ATOM 23 O LYS A 2 20.409 -3.267 9.929 1.00 0.00 O ATOM 24 CB LYS A 2 19.308 -0.192 9.896 1.00 0.00 C ATOM 25 CG LYS A 2 19.484 1.319 10.023 1.00 0.00 C ATOM 26 CD LYS A 2 20.715 1.817 9.287 1.00 0.00 C ATOM 27 CE LYS A 2 20.756 3.334 9.240 1.00 0.00 C ATOM 28 NZ LYS A 2 19.633 3.893 8.441 1.00 0.00 N ATOM 0 H LYS A 2 21.830 -1.250 9.441 1.00 0.00 H new ATOM 0 HA LYS A 2 20.143 -0.677 11.802 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.468 -0.473 8.855 1.00 0.00 H new ATOM 0 HB3 LYS A 2 18.275 -0.442 10.139 1.00 0.00 H new ATOM 0 HG2 LYS A 2 18.600 1.820 9.629 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.560 1.587 11.077 1.00 0.00 H new ATOM 0 HD2 LYS A 2 21.612 1.442 9.780 1.00 0.00 H new ATOM 0 HD3 LYS A 2 20.720 1.420 8.272 1.00 0.00 H new ATOM 0 HE2 LYS A 2 20.713 3.730 10.254 1.00 0.00 H new ATOM 0 HE3 LYS A 2 21.704 3.659 8.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 19.844 4.880 8.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 19.511 3.332 7.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 18.757 3.858 9.001 1.00 0.00 H new ATOM 42 N ARG A 3 18.822 -2.877 11.463 1.00 0.00 N ATOM 43 CA ARG A 3 18.296 -4.233 11.411 1.00 0.00 C ATOM 44 C ARG A 3 17.025 -4.275 10.582 1.00 0.00 C ATOM 45 O ARG A 3 16.973 -4.910 9.530 1.00 0.00 O ATOM 46 CB ARG A 3 17.996 -4.762 12.814 1.00 0.00 C ATOM 47 CG ARG A 3 19.224 -4.975 13.680 1.00 0.00 C ATOM 48 CD ARG A 3 18.837 -5.545 15.035 1.00 0.00 C ATOM 49 NE ARG A 3 18.121 -6.816 14.907 1.00 0.00 N ATOM 50 CZ ARG A 3 16.855 -7.008 15.291 1.00 0.00 C ATOM 51 NH1 ARG A 3 16.160 -6.025 15.850 1.00 0.00 N ATOM 52 NH2 ARG A 3 16.284 -8.191 15.121 1.00 0.00 N ATOM 0 H ARG A 3 18.358 -2.268 12.137 1.00 0.00 H new ATOM 0 HA ARG A 3 19.056 -4.864 10.951 1.00 0.00 H new ATOM 0 HB2 ARG A 3 17.328 -4.063 13.317 1.00 0.00 H new ATOM 0 HB3 ARG A 3 17.460 -5.707 12.726 1.00 0.00 H new ATOM 0 HG2 ARG A 3 19.915 -5.653 13.179 1.00 0.00 H new ATOM 0 HG3 ARG A 3 19.748 -4.029 13.815 1.00 0.00 H new ATOM 0 HD2 ARG A 3 19.734 -5.692 15.637 1.00 0.00 H new ATOM 0 HD3 ARG A 3 18.211 -4.827 15.566 1.00 0.00 H new ATOM 0 HE ARG A 3 18.621 -7.606 14.498 1.00 0.00 H new ATOM 0 HH11 ARG A 3 16.591 -5.111 15.991 1.00 0.00 H new ATOM 0 HH12 ARG A 3 15.195 -6.183 16.139 1.00 0.00 H new ATOM 0 HH21 ARG A 3 16.810 -8.955 14.697 1.00 0.00 H new ATOM 0 HH22 ARG A 3 15.318 -8.338 15.414 1.00 0.00 H new ATOM 66 N GLN A 4 16.012 -3.568 11.052 1.00 0.00 N ATOM 67 CA GLN A 4 14.693 -3.631 10.449 1.00 0.00 C ATOM 68 C GLN A 4 14.559 -2.665 9.277 1.00 0.00 C ATOM 69 O GLN A 4 14.056 -1.547 9.417 1.00 0.00 O ATOM 70 CB GLN A 4 13.611 -3.376 11.502 1.00 0.00 C ATOM 71 CG GLN A 4 13.844 -2.137 12.350 1.00 0.00 C ATOM 72 CD GLN A 4 12.840 -2.000 13.479 1.00 0.00 C ATOM 73 OE1 GLN A 4 13.154 -1.452 14.534 1.00 0.00 O ATOM 74 NE2 GLN A 4 11.630 -2.500 13.276 1.00 0.00 N ATOM 0 H GLN A 4 16.079 -2.941 11.854 1.00 0.00 H new ATOM 0 HA GLN A 4 14.557 -4.636 10.050 1.00 0.00 H new ATOM 0 HB2 GLN A 4 12.647 -3.283 11.001 1.00 0.00 H new ATOM 0 HB3 GLN A 4 13.547 -4.244 12.158 1.00 0.00 H new ATOM 0 HG2 GLN A 4 14.850 -2.172 12.767 1.00 0.00 H new ATOM 0 HG3 GLN A 4 13.793 -1.253 11.715 1.00 0.00 H new ATOM 0 HE21 GLN A 4 11.406 -2.948 12.387 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.923 -2.437 14.008 1.00 0.00 H new ATOM 83 N LYS A 5 15.026 -3.102 8.122 1.00 0.00 N ATOM 84 CA LYS A 5 14.932 -2.314 6.906 1.00 0.00 C ATOM 85 C LYS A 5 13.720 -2.740 6.086 1.00 0.00 C ATOM 86 O LYS A 5 12.917 -1.907 5.663 1.00 0.00 O ATOM 87 CB LYS A 5 16.215 -2.448 6.081 1.00 0.00 C ATOM 88 CG LYS A 5 16.735 -3.873 5.969 1.00 0.00 C ATOM 89 CD LYS A 5 17.982 -3.944 5.102 1.00 0.00 C ATOM 90 CE LYS A 5 17.673 -3.626 3.646 1.00 0.00 C ATOM 91 NZ LYS A 5 18.894 -3.649 2.796 1.00 0.00 N ATOM 0 H LYS A 5 15.479 -4.008 8.000 1.00 0.00 H new ATOM 0 HA LYS A 5 14.808 -1.267 7.182 1.00 0.00 H new ATOM 0 HB2 LYS A 5 16.032 -2.059 5.079 1.00 0.00 H new ATOM 0 HB3 LYS A 5 16.989 -1.824 6.529 1.00 0.00 H new ATOM 0 HG2 LYS A 5 16.959 -4.259 6.963 1.00 0.00 H new ATOM 0 HG3 LYS A 5 15.960 -4.512 5.546 1.00 0.00 H new ATOM 0 HD2 LYS A 5 18.727 -3.243 5.478 1.00 0.00 H new ATOM 0 HD3 LYS A 5 18.418 -4.940 5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 5 16.952 -4.348 3.263 1.00 0.00 H new ATOM 0 HE3 LYS A 5 17.205 -2.643 3.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.637 -3.427 1.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 19.573 -2.942 3.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 19.327 -4.594 2.836 1.00 0.00 H new ATOM 105 N ARG A 6 13.577 -4.042 5.894 1.00 0.00 N ATOM 106 CA ARG A 6 12.473 -4.586 5.118 1.00 0.00 C ATOM 107 C ARG A 6 11.307 -4.921 6.035 1.00 0.00 C ATOM 108 O ARG A 6 10.179 -5.107 5.581 1.00 0.00 O ATOM 109 CB ARG A 6 12.923 -5.832 4.355 1.00 0.00 C ATOM 110 CG ARG A 6 11.907 -6.331 3.341 1.00 0.00 C ATOM 111 CD ARG A 6 12.425 -7.542 2.587 1.00 0.00 C ATOM 112 NE ARG A 6 13.760 -7.309 2.036 1.00 0.00 N ATOM 113 CZ ARG A 6 14.025 -7.201 0.735 1.00 0.00 C ATOM 114 NH1 ARG A 6 13.042 -7.226 -0.156 1.00 0.00 N ATOM 115 NH2 ARG A 6 15.279 -7.050 0.326 1.00 0.00 N ATOM 0 H ARG A 6 14.215 -4.745 6.267 1.00 0.00 H new ATOM 0 HA ARG A 6 12.149 -3.837 4.396 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.859 -5.613 3.840 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.131 -6.629 5.069 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.978 -6.588 3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.673 -5.534 2.635 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.453 -8.402 3.256 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.736 -7.789 1.779 1.00 0.00 H new ATOM 0 HE ARG A 6 14.538 -7.224 2.690 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.076 -7.328 0.154 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.253 -7.143 -1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.037 -7.017 1.007 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.484 -6.967 -0.670 1.00 0.00 H new ATOM 129 N ASP A 7 11.589 -4.980 7.332 1.00 0.00 N ATOM 130 CA ASP A 7 10.566 -5.249 8.338 1.00 0.00 C ATOM 131 C ASP A 7 9.420 -4.252 8.220 1.00 0.00 C ATOM 132 O ASP A 7 8.247 -4.630 8.210 1.00 0.00 O ATOM 133 CB ASP A 7 11.156 -5.171 9.745 1.00 0.00 C ATOM 134 CG ASP A 7 12.177 -6.256 10.024 1.00 0.00 C ATOM 135 OD1 ASP A 7 13.297 -6.181 9.476 1.00 0.00 O ATOM 136 OD2 ASP A 7 11.868 -7.179 10.804 1.00 0.00 O ATOM 0 H ASP A 7 12.525 -4.844 7.714 1.00 0.00 H new ATOM 0 HA ASP A 7 10.187 -6.256 8.163 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.624 -4.196 9.882 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.350 -5.243 10.475 1.00 0.00 H new ATOM 141 N ARG A 8 9.763 -2.972 8.106 1.00 0.00 N ATOM 142 CA ARG A 8 8.751 -1.931 8.009 1.00 0.00 C ATOM 143 C ARG A 8 8.222 -1.814 6.582 1.00 0.00 C ATOM 144 O ARG A 8 7.275 -1.080 6.327 1.00 0.00 O ATOM 145 CB ARG A 8 9.291 -0.579 8.494 1.00 0.00 C ATOM 146 CG ARG A 8 10.333 0.052 7.587 1.00 0.00 C ATOM 147 CD ARG A 8 10.733 1.422 8.109 1.00 0.00 C ATOM 148 NE ARG A 8 11.630 2.139 7.202 1.00 0.00 N ATOM 149 CZ ARG A 8 11.997 3.411 7.381 1.00 0.00 C ATOM 150 NH1 ARG A 8 11.541 4.101 8.419 1.00 0.00 N ATOM 151 NH2 ARG A 8 12.818 3.999 6.519 1.00 0.00 N ATOM 0 H ARG A 8 10.725 -2.635 8.079 1.00 0.00 H new ATOM 0 HA ARG A 8 7.925 -2.217 8.660 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.456 0.113 8.601 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.724 -0.711 9.485 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.211 -0.592 7.528 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.936 0.143 6.576 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.836 2.019 8.271 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.220 1.308 9.078 1.00 0.00 H new ATOM 0 HE ARG A 8 11.994 1.641 6.390 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.907 3.660 9.085 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.825 5.072 8.550 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.171 3.479 5.716 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.095 4.970 6.660 1.00 0.00 H new ATOM 165 N LEU A 9 8.833 -2.551 5.663 1.00 0.00 N ATOM 166 CA LEU A 9 8.361 -2.604 4.286 1.00 0.00 C ATOM 167 C LEU A 9 7.304 -3.690 4.141 1.00 0.00 C ATOM 168 O LEU A 9 6.304 -3.509 3.452 1.00 0.00 O ATOM 169 CB LEU A 9 9.525 -2.859 3.332 1.00 0.00 C ATOM 170 CG LEU A 9 10.454 -1.664 3.124 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.664 -2.071 2.299 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.698 -0.531 2.452 1.00 0.00 C ATOM 0 H LEU A 9 9.658 -3.121 5.847 1.00 0.00 H new ATOM 0 HA LEU A 9 7.914 -1.643 4.030 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.111 -3.696 3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.124 -3.163 2.365 1.00 0.00 H new ATOM 0 HG LEU A 9 10.808 -1.317 4.095 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.316 -1.209 2.160 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.210 -2.859 2.818 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.335 -2.438 1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.367 0.317 2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.323 -0.867 1.485 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.860 -0.229 3.081 1.00 0.00 H new ATOM 184 N GLU A 10 7.530 -4.811 4.809 1.00 0.00 N ATOM 185 CA GLU A 10 6.524 -5.861 4.912 1.00 0.00 C ATOM 186 C GLU A 10 5.324 -5.326 5.687 1.00 0.00 C ATOM 187 O GLU A 10 4.178 -5.697 5.444 1.00 0.00 O ATOM 188 CB GLU A 10 7.122 -7.080 5.617 1.00 0.00 C ATOM 189 CG GLU A 10 6.158 -8.244 5.762 1.00 0.00 C ATOM 190 CD GLU A 10 6.780 -9.418 6.485 1.00 0.00 C ATOM 191 OE1 GLU A 10 6.778 -9.425 7.733 1.00 0.00 O ATOM 192 OE2 GLU A 10 7.294 -10.332 5.806 1.00 0.00 O ATOM 0 H GLU A 10 8.405 -5.019 5.290 1.00 0.00 H new ATOM 0 HA GLU A 10 6.198 -6.165 3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.998 -7.414 5.062 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.467 -6.782 6.607 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.272 -7.914 6.305 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.826 -8.563 4.774 1.00 0.00 H new ATOM 199 N ARG A 11 5.619 -4.409 6.595 1.00 0.00 N ATOM 200 CA ARG A 11 4.603 -3.750 7.397 1.00 0.00 C ATOM 201 C ARG A 11 3.884 -2.723 6.538 1.00 0.00 C ATOM 202 O ARG A 11 2.667 -2.566 6.612 1.00 0.00 O ATOM 203 CB ARG A 11 5.259 -3.063 8.592 1.00 0.00 C ATOM 204 CG ARG A 11 4.560 -3.300 9.916 1.00 0.00 C ATOM 205 CD ARG A 11 4.521 -4.779 10.279 1.00 0.00 C ATOM 206 NE ARG A 11 5.824 -5.436 10.116 1.00 0.00 N ATOM 207 CZ ARG A 11 6.598 -5.834 11.130 1.00 0.00 C ATOM 208 NH1 ARG A 11 6.274 -5.529 12.380 1.00 0.00 N ATOM 209 NH2 ARG A 11 7.715 -6.512 10.885 1.00 0.00 N ATOM 0 H ARG A 11 6.570 -4.101 6.796 1.00 0.00 H new ATOM 0 HA ARG A 11 3.886 -4.485 7.763 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.290 -3.409 8.673 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.297 -1.990 8.402 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.073 -2.746 10.702 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.543 -2.912 9.865 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.191 -4.887 11.312 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.784 -5.283 9.654 1.00 0.00 H new ATOM 0 HE ARG A 11 6.160 -5.599 9.167 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.430 -4.988 12.571 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.868 -5.835 13.150 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.980 -6.728 9.924 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.307 -6.816 11.658 1.00 0.00 H new ATOM 223 N ALA A 12 4.664 -2.035 5.708 1.00 0.00 N ATOM 224 CA ALA A 12 4.127 -1.068 4.767 1.00 0.00 C ATOM 225 C ALA A 12 3.225 -1.751 3.752 1.00 0.00 C ATOM 226 O ALA A 12 2.338 -1.124 3.188 1.00 0.00 O ATOM 227 CB ALA A 12 5.252 -0.333 4.057 1.00 0.00 C ATOM 0 H ALA A 12 5.679 -2.134 5.672 1.00 0.00 H new ATOM 0 HA ALA A 12 3.534 -0.343 5.326 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.830 0.387 3.356 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.865 0.191 4.791 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.869 -1.049 3.514 1.00 0.00 H new ATOM 233 N GLN A 13 3.457 -3.036 3.523 1.00 0.00 N ATOM 234 CA GLN A 13 2.616 -3.801 2.611 1.00 0.00 C ATOM 235 C GLN A 13 1.194 -3.878 3.158 1.00 0.00 C ATOM 236 O GLN A 13 0.227 -3.582 2.451 1.00 0.00 O ATOM 237 CB GLN A 13 3.181 -5.205 2.399 1.00 0.00 C ATOM 238 CG GLN A 13 2.345 -6.051 1.455 1.00 0.00 C ATOM 239 CD GLN A 13 2.887 -7.454 1.296 1.00 0.00 C ATOM 240 OE1 GLN A 13 2.529 -8.361 2.044 1.00 0.00 O ATOM 241 NE2 GLN A 13 3.754 -7.638 0.316 1.00 0.00 N ATOM 0 H GLN A 13 4.214 -3.568 3.952 1.00 0.00 H new ATOM 0 HA GLN A 13 2.599 -3.294 1.646 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.194 -5.126 2.005 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.252 -5.710 3.362 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.322 -6.101 1.827 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.306 -5.568 0.479 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.023 -6.856 -0.281 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.155 -8.562 0.156 1.00 0.00 H new ATOM 250 N SER A 14 1.078 -4.245 4.428 1.00 0.00 N ATOM 251 CA SER A 14 -0.214 -4.310 5.091 1.00 0.00 C ATOM 252 C SER A 14 -0.805 -2.911 5.241 1.00 0.00 C ATOM 253 O SER A 14 -2.010 -2.706 5.085 1.00 0.00 O ATOM 254 CB SER A 14 -0.057 -4.971 6.458 1.00 0.00 C ATOM 255 OG SER A 14 0.669 -6.185 6.349 1.00 0.00 O ATOM 0 H SER A 14 1.868 -4.503 5.020 1.00 0.00 H new ATOM 0 HA SER A 14 -0.896 -4.906 4.484 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.459 -4.293 7.138 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.039 -5.167 6.888 1.00 0.00 H new ATOM 0 HG SER A 14 0.760 -6.592 7.236 1.00 0.00 H new ATOM 261 N GLN A 15 0.062 -1.948 5.528 1.00 0.00 N ATOM 262 CA GLN A 15 -0.356 -0.562 5.670 1.00 0.00 C ATOM 263 C GLN A 15 -0.873 -0.018 4.341 1.00 0.00 C ATOM 264 O GLN A 15 -1.849 0.724 4.302 1.00 0.00 O ATOM 265 CB GLN A 15 0.811 0.290 6.172 1.00 0.00 C ATOM 266 CG GLN A 15 0.428 1.717 6.535 1.00 0.00 C ATOM 267 CD GLN A 15 -0.439 1.805 7.781 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.227 0.908 8.079 1.00 0.00 O ATOM 269 NE2 GLN A 15 -0.280 2.883 8.531 1.00 0.00 N ATOM 0 H GLN A 15 1.060 -2.103 5.667 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.166 -0.517 6.398 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.248 -0.191 7.047 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.584 0.317 5.404 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.335 2.302 6.689 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.104 2.168 5.697 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.383 3.606 8.251 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.821 2.991 9.389 1.00 0.00 H new ATOM 278 N GLY A 16 -0.208 -0.398 3.256 1.00 0.00 N ATOM 279 CA GLY A 16 -0.632 0.011 1.930 1.00 0.00 C ATOM 280 C GLY A 16 -1.947 -0.619 1.538 1.00 0.00 C ATOM 281 O GLY A 16 -2.783 0.016 0.894 1.00 0.00 O ATOM 0 H GLY A 16 0.624 -0.987 3.272 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.726 1.096 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.133 -0.264 1.204 1.00 0.00 H new ATOM 285 N TYR A 17 -2.132 -1.873 1.925 1.00 0.00 N ATOM 286 CA TYR A 17 -3.396 -2.562 1.724 1.00 0.00 C ATOM 287 C TYR A 17 -4.506 -1.778 2.419 1.00 0.00 C ATOM 288 O TYR A 17 -5.548 -1.488 1.834 1.00 0.00 O ATOM 289 CB TYR A 17 -3.303 -3.975 2.301 1.00 0.00 C ATOM 290 CG TYR A 17 -4.144 -5.011 1.588 1.00 0.00 C ATOM 291 CD1 TYR A 17 -5.508 -5.128 1.830 1.00 0.00 C ATOM 292 CD2 TYR A 17 -3.561 -5.890 0.685 1.00 0.00 C ATOM 293 CE1 TYR A 17 -6.264 -6.094 1.191 1.00 0.00 C ATOM 294 CE2 TYR A 17 -4.308 -6.860 0.049 1.00 0.00 C ATOM 295 CZ TYR A 17 -5.657 -6.958 0.304 1.00 0.00 C ATOM 296 OH TYR A 17 -6.396 -7.938 -0.320 1.00 0.00 O ATOM 0 H TYR A 17 -1.416 -2.437 2.383 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.619 -2.632 0.659 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.261 -4.294 2.276 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.602 -3.944 3.349 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -5.984 -4.455 2.527 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.504 -5.813 0.477 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.324 -6.171 1.386 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.836 -7.539 -0.646 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.943 -7.535 -1.026 1.00 0.00 H new ATOM 306 N LYS A 18 -4.242 -1.414 3.672 1.00 0.00 N ATOM 307 CA LYS A 18 -5.150 -0.595 4.467 1.00 0.00 C ATOM 308 C LYS A 18 -5.332 0.778 3.826 1.00 0.00 C ATOM 309 O LYS A 18 -6.410 1.358 3.880 1.00 0.00 O ATOM 310 CB LYS A 18 -4.576 -0.438 5.875 1.00 0.00 C ATOM 311 CG LYS A 18 -5.466 0.293 6.858 1.00 0.00 C ATOM 312 CD LYS A 18 -4.684 0.664 8.107 1.00 0.00 C ATOM 313 CE LYS A 18 -5.587 0.971 9.291 1.00 0.00 C ATOM 314 NZ LYS A 18 -6.225 -0.255 9.838 1.00 0.00 N ATOM 0 H LYS A 18 -3.389 -1.680 4.165 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.123 -1.083 4.516 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.359 -1.429 6.274 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.626 0.093 5.806 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.870 1.193 6.393 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.315 -0.335 7.126 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.014 -0.155 8.368 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.060 1.532 7.896 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.005 1.457 10.074 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.360 1.676 8.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.650 -0.042 10.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.965 -0.582 9.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.507 -1.000 9.950 1.00 0.00 H new ATOM 328 N ALA A 19 -4.273 1.285 3.215 1.00 0.00 N ATOM 329 CA ALA A 19 -4.306 2.587 2.566 1.00 0.00 C ATOM 330 C ALA A 19 -5.167 2.552 1.305 1.00 0.00 C ATOM 331 O ALA A 19 -5.675 3.576 0.863 1.00 0.00 O ATOM 332 CB ALA A 19 -2.898 3.063 2.244 1.00 0.00 C ATOM 0 H ALA A 19 -3.372 0.810 3.155 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.757 3.296 3.260 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.946 4.038 1.759 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.322 3.144 3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.416 2.349 1.576 1.00 0.00 H new ATOM 338 N GLY A 20 -5.331 1.372 0.732 1.00 0.00 N ATOM 339 CA GLY A 20 -6.224 1.230 -0.399 1.00 0.00 C ATOM 340 C GLY A 20 -7.673 1.351 0.022 1.00 0.00 C ATOM 341 O GLY A 20 -8.516 1.865 -0.718 1.00 0.00 O ATOM 0 H GLY A 20 -4.865 0.514 1.026 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.995 1.993 -1.143 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.061 0.262 -0.874 1.00 0.00 H new ATOM 345 N LEU A 21 -7.950 0.874 1.227 1.00 0.00 N ATOM 346 CA LEU A 21 -9.274 0.970 1.821 1.00 0.00 C ATOM 347 C LEU A 21 -9.473 2.347 2.442 1.00 0.00 C ATOM 348 O LEU A 21 -10.343 3.117 2.036 1.00 0.00 O ATOM 349 CB LEU A 21 -9.452 -0.099 2.915 1.00 0.00 C ATOM 350 CG LEU A 21 -9.715 -1.542 2.449 1.00 0.00 C ATOM 351 CD1 LEU A 21 -11.021 -1.626 1.692 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.576 -2.076 1.595 1.00 0.00 C ATOM 0 H LEU A 21 -7.262 0.409 1.820 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.011 0.811 1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.555 -0.102 3.534 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.280 0.206 3.555 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.781 -2.165 3.341 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.190 -2.654 1.371 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.838 -1.310 2.340 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.978 -0.975 0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.800 -3.097 1.286 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.458 -1.448 0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.652 -2.067 2.173 1.00 0.00 H new ATOM 364 N ASN A 22 -8.623 2.645 3.413 1.00 0.00 N ATOM 365 CA ASN A 22 -8.768 3.813 4.263 1.00 0.00 C ATOM 366 C ASN A 22 -7.864 4.964 3.844 1.00 0.00 C ATOM 367 O ASN A 22 -8.211 6.128 4.027 1.00 0.00 O ATOM 368 CB ASN A 22 -8.420 3.432 5.697 1.00 0.00 C ATOM 369 CG ASN A 22 -9.517 2.644 6.388 1.00 0.00 C ATOM 370 OD1 ASN A 22 -10.699 2.804 6.091 1.00 0.00 O ATOM 371 ND2 ASN A 22 -9.130 1.793 7.323 1.00 0.00 N ATOM 0 H ASN A 22 -7.806 2.076 3.634 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.801 4.148 4.173 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.503 2.843 5.697 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.217 4.338 6.268 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.823 1.240 7.827 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.139 1.690 7.540 1.00 0.00 H new ATOM 378 N GLY A 23 -6.706 4.640 3.283 1.00 0.00 N ATOM 379 CA GLY A 23 -5.696 5.663 3.035 1.00 0.00 C ATOM 380 C GLY A 23 -6.086 6.591 1.907 1.00 0.00 C ATOM 381 O GLY A 23 -5.572 7.710 1.812 1.00 0.00 O ATOM 0 H GLY A 23 -6.445 3.697 2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.540 6.244 3.944 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.747 5.183 2.796 1.00 0.00 H new ATOM 385 N ARG A 24 -7.005 6.116 1.069 1.00 0.00 N ATOM 386 CA ARG A 24 -7.515 6.869 -0.084 1.00 0.00 C ATOM 387 C ARG A 24 -6.465 7.049 -1.186 1.00 0.00 C ATOM 388 O ARG A 24 -6.699 6.674 -2.336 1.00 0.00 O ATOM 389 CB ARG A 24 -8.066 8.231 0.359 1.00 0.00 C ATOM 390 CG ARG A 24 -8.476 9.138 -0.792 1.00 0.00 C ATOM 391 CD ARG A 24 -8.951 10.494 -0.294 1.00 0.00 C ATOM 392 NE ARG A 24 -7.969 11.120 0.592 1.00 0.00 N ATOM 393 CZ ARG A 24 -7.868 12.431 0.801 1.00 0.00 C ATOM 394 NH1 ARG A 24 -8.647 13.286 0.148 1.00 0.00 N ATOM 395 NH2 ARG A 24 -6.968 12.885 1.662 1.00 0.00 N ATOM 0 H ARG A 24 -7.423 5.191 1.168 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.325 6.277 -0.511 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.929 8.069 1.005 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.310 8.740 0.957 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.632 9.273 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.271 8.662 -1.366 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.142 11.148 -1.145 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.896 10.376 0.236 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.316 10.509 1.084 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.333 12.941 -0.523 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.559 14.288 0.318 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.361 12.232 2.157 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.883 13.888 1.829 1.00 0.00 H new ATOM 409 N SER A 25 -5.319 7.610 -0.839 1.00 0.00 N ATOM 410 CA SER A 25 -4.315 7.979 -1.830 1.00 0.00 C ATOM 411 C SER A 25 -2.932 7.431 -1.484 1.00 0.00 C ATOM 412 O SER A 25 -2.722 6.876 -0.405 1.00 0.00 O ATOM 413 CB SER A 25 -4.242 9.499 -1.938 1.00 0.00 C ATOM 414 OG SER A 25 -5.493 10.049 -2.324 1.00 0.00 O ATOM 0 H SER A 25 -5.058 7.822 0.124 1.00 0.00 H new ATOM 0 HA SER A 25 -4.617 7.541 -2.781 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.937 9.920 -0.980 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.480 9.778 -2.665 1.00 0.00 H new ATOM 0 HG SER A 25 -5.417 11.024 -2.384 1.00 0.00 H new ATOM 420 N GLN A 26 -1.993 7.617 -2.410 1.00 0.00 N ATOM 421 CA GLN A 26 -0.607 7.191 -2.219 1.00 0.00 C ATOM 422 C GLN A 26 0.135 8.207 -1.359 1.00 0.00 C ATOM 423 O GLN A 26 1.218 7.941 -0.841 1.00 0.00 O ATOM 424 CB GLN A 26 0.098 7.071 -3.565 1.00 0.00 C ATOM 425 CG GLN A 26 -0.740 6.402 -4.640 1.00 0.00 C ATOM 426 CD GLN A 26 -0.079 6.421 -6.008 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.288 5.522 -6.824 1.00 0.00 O ATOM 428 NE2 GLN A 26 0.717 7.448 -6.278 1.00 0.00 N ATOM 0 H GLN A 26 -2.170 8.065 -3.309 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.609 6.220 -1.723 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.381 8.067 -3.906 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.020 6.505 -3.432 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.934 5.369 -4.351 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.706 6.902 -4.703 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.867 8.175 -5.578 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.179 7.511 -7.185 1.00 0.00 H new ATOM 437 N GLU A 27 -0.469 9.383 -1.235 1.00 0.00 N ATOM 438 CA GLU A 27 0.069 10.468 -0.424 1.00 0.00 C ATOM 439 C GLU A 27 0.226 10.028 1.036 1.00 0.00 C ATOM 440 O GLU A 27 1.009 10.599 1.793 1.00 0.00 O ATOM 441 CB GLU A 27 -0.867 11.681 -0.555 1.00 0.00 C ATOM 442 CG GLU A 27 -0.405 12.946 0.158 1.00 0.00 C ATOM 443 CD GLU A 27 -0.969 13.070 1.557 1.00 0.00 C ATOM 444 OE1 GLU A 27 -2.206 12.972 1.712 1.00 0.00 O ATOM 445 OE2 GLU A 27 -0.185 13.284 2.506 1.00 0.00 O ATOM 0 H GLU A 27 -1.350 9.611 -1.696 1.00 0.00 H new ATOM 0 HA GLU A 27 1.063 10.743 -0.777 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.994 11.907 -1.614 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.848 11.404 -0.168 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.684 12.952 0.208 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.702 13.816 -0.427 1.00 0.00 H new ATOM 452 N ALA A 28 -0.481 8.967 1.398 1.00 0.00 N ATOM 453 CA ALA A 28 -0.499 8.470 2.766 1.00 0.00 C ATOM 454 C ALA A 28 0.669 7.522 3.051 1.00 0.00 C ATOM 455 O ALA A 28 0.569 6.653 3.917 1.00 0.00 O ATOM 456 CB ALA A 28 -1.821 7.763 3.026 1.00 0.00 C ATOM 0 H ALA A 28 -1.058 8.427 0.753 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.391 9.323 3.436 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.839 7.389 4.050 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.643 8.464 2.882 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.930 6.929 2.333 1.00 0.00 H new ATOM 462 N CYS A 29 1.774 7.694 2.334 1.00 0.00 N ATOM 463 CA CYS A 29 2.957 6.861 2.535 1.00 0.00 C ATOM 464 C CYS A 29 4.049 7.635 3.279 1.00 0.00 C ATOM 465 O CYS A 29 4.822 8.381 2.675 1.00 0.00 O ATOM 466 CB CYS A 29 3.495 6.350 1.195 1.00 0.00 C ATOM 467 SG CYS A 29 4.973 5.315 1.336 1.00 0.00 S ATOM 0 H CYS A 29 1.877 8.403 1.608 1.00 0.00 H new ATOM 0 HA CYS A 29 2.663 6.005 3.142 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.712 5.780 0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.723 7.205 0.558 1.00 0.00 H new ATOM 0 HG CYS A 29 5.349 4.932 0.152 1.00 0.00 H new ATOM 473 N PRO A 30 4.102 7.497 4.614 1.00 0.00 N ATOM 474 CA PRO A 30 5.092 8.177 5.453 1.00 0.00 C ATOM 475 C PRO A 30 6.333 7.332 5.787 1.00 0.00 C ATOM 476 O PRO A 30 7.073 7.655 6.721 1.00 0.00 O ATOM 477 CB PRO A 30 4.281 8.426 6.718 1.00 0.00 C ATOM 478 CG PRO A 30 3.417 7.208 6.841 1.00 0.00 C ATOM 479 CD PRO A 30 3.143 6.728 5.434 1.00 0.00 C ATOM 0 HA PRO A 30 5.507 9.057 4.961 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.926 8.547 7.588 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.682 9.333 6.636 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.918 6.435 7.423 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.487 7.444 7.358 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.304 5.654 5.338 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.113 6.924 5.136 1.00 0.00 H new ATOM 487 N TYR A 31 6.572 6.263 5.035 1.00 0.00 N ATOM 488 CA TYR A 31 7.658 5.341 5.370 1.00 0.00 C ATOM 489 C TYR A 31 8.912 5.596 4.533 1.00 0.00 C ATOM 490 O TYR A 31 9.816 6.317 4.949 1.00 0.00 O ATOM 491 CB TYR A 31 7.207 3.890 5.190 1.00 0.00 C ATOM 492 CG TYR A 31 6.056 3.493 6.080 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.218 3.401 7.454 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.808 3.213 5.543 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.167 3.040 8.271 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.752 2.851 6.355 1.00 0.00 C ATOM 497 CZ TYR A 31 3.937 2.767 7.716 1.00 0.00 C ATOM 498 OH TYR A 31 2.887 2.416 8.527 1.00 0.00 O ATOM 0 H TYR A 31 6.039 6.013 4.202 1.00 0.00 H new ATOM 0 HA TYR A 31 7.911 5.518 6.415 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.919 3.736 4.150 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.051 3.230 5.389 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.182 3.615 7.891 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.661 3.279 4.475 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.308 2.972 9.340 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.785 2.635 5.924 1.00 0.00 H new ATOM 0 HH TYR A 31 2.994 2.842 9.403 1.00 0.00 H new ATOM 508 N GLN A 32 8.950 4.996 3.357 1.00 0.00 N ATOM 509 CA GLN A 32 10.105 5.078 2.478 1.00 0.00 C ATOM 510 C GLN A 32 9.639 5.600 1.124 1.00 0.00 C ATOM 511 O GLN A 32 8.447 5.852 0.942 1.00 0.00 O ATOM 512 CB GLN A 32 10.747 3.682 2.350 1.00 0.00 C ATOM 513 CG GLN A 32 12.141 3.669 1.735 1.00 0.00 C ATOM 514 CD GLN A 32 13.155 4.436 2.556 1.00 0.00 C ATOM 515 OE1 GLN A 32 13.051 4.512 3.777 1.00 0.00 O ATOM 516 NE2 GLN A 32 14.143 5.010 1.892 1.00 0.00 N ATOM 0 H GLN A 32 8.182 4.438 2.983 1.00 0.00 H new ATOM 0 HA GLN A 32 10.856 5.758 2.881 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.799 3.230 3.341 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.094 3.052 1.746 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.475 2.637 1.626 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.094 4.096 0.733 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.194 4.923 0.877 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.855 5.540 2.395 1.00 0.00 H new ATOM 525 N GLN A 33 10.548 5.793 0.186 1.00 0.00 N ATOM 526 CA GLN A 33 10.160 6.231 -1.134 1.00 0.00 C ATOM 527 C GLN A 33 10.137 5.077 -2.132 1.00 0.00 C ATOM 528 O GLN A 33 9.073 4.560 -2.466 1.00 0.00 O ATOM 529 CB GLN A 33 11.093 7.332 -1.602 1.00 0.00 C ATOM 530 CG GLN A 33 11.106 8.536 -0.672 1.00 0.00 C ATOM 531 CD GLN A 33 11.988 9.663 -1.168 1.00 0.00 C ATOM 532 OE1 GLN A 33 12.979 9.439 -1.864 1.00 0.00 O ATOM 533 NE2 GLN A 33 11.633 10.885 -0.802 1.00 0.00 N ATOM 0 H GLN A 33 11.550 5.654 0.315 1.00 0.00 H new ATOM 0 HA GLN A 33 9.144 6.622 -1.077 1.00 0.00 H new ATOM 0 HB2 GLN A 33 12.104 6.933 -1.685 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.795 7.654 -2.600 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.088 8.906 -0.553 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.449 8.222 0.314 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.804 11.024 -0.225 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.189 11.688 -1.098 1.00 0.00 H new ATOM 542 N VAL A 34 11.311 4.649 -2.576 1.00 0.00 N ATOM 543 CA VAL A 34 11.409 3.614 -3.603 1.00 0.00 C ATOM 544 C VAL A 34 10.991 2.259 -3.045 1.00 0.00 C ATOM 545 O VAL A 34 10.139 1.566 -3.612 1.00 0.00 O ATOM 546 CB VAL A 34 12.845 3.514 -4.158 1.00 0.00 C ATOM 547 CG1 VAL A 34 12.947 2.428 -5.219 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.294 4.854 -4.719 1.00 0.00 C ATOM 0 H VAL A 34 12.209 5.000 -2.243 1.00 0.00 H new ATOM 0 HA VAL A 34 10.736 3.895 -4.413 1.00 0.00 H new ATOM 0 HB VAL A 34 13.507 3.243 -3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 34 13.970 2.379 -5.593 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.674 1.467 -4.783 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.270 2.659 -6.042 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.309 4.765 -5.106 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.624 5.154 -5.524 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.272 5.605 -3.929 1.00 0.00 H new ATOM 558 N ASP A 35 11.574 1.914 -1.910 1.00 0.00 N ATOM 559 CA ASP A 35 11.318 0.635 -1.259 1.00 0.00 C ATOM 560 C ASP A 35 9.846 0.535 -0.900 1.00 0.00 C ATOM 561 O ASP A 35 9.183 -0.479 -1.142 1.00 0.00 O ATOM 562 CB ASP A 35 12.158 0.507 0.018 1.00 0.00 C ATOM 563 CG ASP A 35 13.638 0.755 -0.198 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.003 1.887 -0.593 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.445 -0.160 0.070 1.00 0.00 O ATOM 0 H ASP A 35 12.237 2.509 -1.413 1.00 0.00 H new ATOM 0 HA ASP A 35 11.589 -0.167 -1.945 1.00 0.00 H new ATOM 0 HB2 ASP A 35 11.785 1.213 0.760 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.023 -0.492 0.432 1.00 0.00 H new ATOM 570 N ALA A 36 9.338 1.623 -0.343 1.00 0.00 N ATOM 571 CA ALA A 36 7.955 1.694 0.076 1.00 0.00 C ATOM 572 C ALA A 36 7.020 1.618 -1.113 1.00 0.00 C ATOM 573 O ALA A 36 5.928 1.096 -1.003 1.00 0.00 O ATOM 574 CB ALA A 36 7.714 2.966 0.855 1.00 0.00 C ATOM 0 H ALA A 36 9.872 2.475 -0.171 1.00 0.00 H new ATOM 0 HA ALA A 36 7.749 0.839 0.720 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.670 3.010 1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.356 2.980 1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.942 3.827 0.226 1.00 0.00 H new ATOM 580 N ARG A 37 7.445 2.126 -2.253 1.00 0.00 N ATOM 581 CA ARG A 37 6.620 2.041 -3.441 1.00 0.00 C ATOM 582 C ARG A 37 6.350 0.578 -3.781 1.00 0.00 C ATOM 583 O ARG A 37 5.194 0.169 -3.915 1.00 0.00 O ATOM 584 CB ARG A 37 7.284 2.751 -4.621 1.00 0.00 C ATOM 585 CG ARG A 37 6.423 2.766 -5.873 1.00 0.00 C ATOM 586 CD ARG A 37 7.096 3.525 -6.999 1.00 0.00 C ATOM 587 NE ARG A 37 6.277 3.544 -8.208 1.00 0.00 N ATOM 588 CZ ARG A 37 6.749 3.832 -9.420 1.00 0.00 C ATOM 589 NH1 ARG A 37 8.036 4.097 -9.591 1.00 0.00 N ATOM 590 NH2 ARG A 37 5.933 3.828 -10.465 1.00 0.00 N ATOM 0 H ARG A 37 8.342 2.595 -2.381 1.00 0.00 H new ATOM 0 HA ARG A 37 5.672 2.540 -3.241 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.516 3.777 -4.335 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.231 2.261 -4.845 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.223 1.743 -6.191 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.460 3.224 -5.648 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.295 4.548 -6.679 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.060 3.067 -7.221 1.00 0.00 H new ATOM 0 HE ARG A 37 5.285 3.324 -8.119 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.670 4.081 -8.792 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.392 4.317 -10.521 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.946 3.605 -10.340 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.293 4.048 -11.394 1.00 0.00 H new ATOM 604 N SER A 38 7.412 -0.218 -3.844 1.00 0.00 N ATOM 605 CA SER A 38 7.298 -1.606 -4.264 1.00 0.00 C ATOM 606 C SER A 38 6.514 -2.430 -3.244 1.00 0.00 C ATOM 607 O SER A 38 5.869 -3.418 -3.600 1.00 0.00 O ATOM 608 CB SER A 38 8.690 -2.209 -4.503 1.00 0.00 C ATOM 609 OG SER A 38 9.561 -1.985 -3.402 1.00 0.00 O ATOM 0 H SER A 38 8.360 0.076 -3.609 1.00 0.00 H new ATOM 0 HA SER A 38 6.745 -1.632 -5.203 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.596 -3.281 -4.679 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.124 -1.775 -5.404 1.00 0.00 H new ATOM 0 HG SER A 38 9.072 -1.529 -2.686 1.00 0.00 H new ATOM 615 N TYR A 39 6.548 -2.018 -1.982 1.00 0.00 N ATOM 616 CA TYR A 39 5.848 -2.749 -0.938 1.00 0.00 C ATOM 617 C TYR A 39 4.512 -2.105 -0.579 1.00 0.00 C ATOM 618 O TYR A 39 3.449 -2.695 -0.791 1.00 0.00 O ATOM 619 CB TYR A 39 6.724 -2.889 0.307 1.00 0.00 C ATOM 620 CG TYR A 39 7.701 -4.038 0.220 1.00 0.00 C ATOM 621 CD1 TYR A 39 7.315 -5.319 0.596 1.00 0.00 C ATOM 622 CD2 TYR A 39 8.997 -3.852 -0.241 1.00 0.00 C ATOM 623 CE1 TYR A 39 8.193 -6.380 0.517 1.00 0.00 C ATOM 624 CE2 TYR A 39 9.882 -4.913 -0.322 1.00 0.00 C ATOM 625 CZ TYR A 39 9.473 -6.173 0.057 1.00 0.00 C ATOM 626 OH TYR A 39 10.345 -7.233 -0.024 1.00 0.00 O ATOM 0 H TYR A 39 7.048 -1.189 -1.661 1.00 0.00 H new ATOM 0 HA TYR A 39 5.635 -3.742 -1.333 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.276 -1.962 0.461 1.00 0.00 H new ATOM 0 HB3 TYR A 39 6.085 -3.029 1.179 1.00 0.00 H new ATOM 0 HD1 TYR A 39 6.311 -5.487 0.956 1.00 0.00 H new ATOM 0 HD2 TYR A 39 9.319 -2.866 -0.541 1.00 0.00 H new ATOM 0 HE1 TYR A 39 7.877 -7.369 0.815 1.00 0.00 H new ATOM 0 HE2 TYR A 39 10.888 -4.754 -0.681 1.00 0.00 H new ATOM 0 HH TYR A 39 9.843 -8.057 -0.193 1.00 0.00 H new ATOM 636 N TRP A 40 4.576 -0.893 -0.056 1.00 0.00 N ATOM 637 CA TRP A 40 3.395 -0.161 0.391 1.00 0.00 C ATOM 638 C TRP A 40 2.432 0.085 -0.767 1.00 0.00 C ATOM 639 O TRP A 40 1.239 -0.207 -0.664 1.00 0.00 O ATOM 640 CB TRP A 40 3.828 1.173 1.013 1.00 0.00 C ATOM 641 CG TRP A 40 2.715 1.986 1.609 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.296 1.973 2.910 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.897 2.953 0.938 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.266 2.866 3.084 1.00 0.00 N ATOM 645 CE2 TRP A 40 1.003 3.476 1.891 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.832 3.426 -0.376 1.00 0.00 C ATOM 647 CZ2 TRP A 40 0.061 4.445 1.571 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.891 4.387 -0.692 1.00 0.00 C ATOM 649 CH2 TRP A 40 0.019 4.888 0.278 1.00 0.00 C ATOM 0 H TRP A 40 5.450 -0.383 0.073 1.00 0.00 H new ATOM 0 HA TRP A 40 2.874 -0.760 1.138 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.567 0.972 1.789 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.324 1.770 0.247 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.714 1.351 3.688 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.777 3.044 3.962 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.505 3.047 -1.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.615 4.835 2.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.828 4.757 -1.705 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.704 5.641 0.001 1.00 0.00 H new ATOM 660 N LEU A 41 2.951 0.590 -1.884 1.00 0.00 N ATOM 661 CA LEU A 41 2.095 0.958 -3.000 1.00 0.00 C ATOM 662 C LEU A 41 1.719 -0.297 -3.781 1.00 0.00 C ATOM 663 O LEU A 41 0.702 -0.335 -4.473 1.00 0.00 O ATOM 664 CB LEU A 41 2.797 1.990 -3.891 1.00 0.00 C ATOM 665 CG LEU A 41 1.889 3.045 -4.536 1.00 0.00 C ATOM 666 CD1 LEU A 41 2.718 4.229 -5.008 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.109 2.457 -5.703 1.00 0.00 C ATOM 0 H LEU A 41 3.947 0.751 -2.036 1.00 0.00 H new ATOM 0 HA LEU A 41 1.180 1.419 -2.628 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.551 2.503 -3.295 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.324 1.459 -4.683 1.00 0.00 H new ATOM 0 HG LEU A 41 1.175 3.383 -3.785 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.064 4.972 -5.464 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.235 4.674 -4.157 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.450 3.891 -5.741 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.474 3.227 -6.141 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.805 2.088 -6.457 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.489 1.634 -5.348 1.00 0.00 H new ATOM 679 N GLY A 42 2.541 -1.331 -3.645 1.00 0.00 N ATOM 680 CA GLY A 42 2.218 -2.617 -4.227 1.00 0.00 C ATOM 681 C GLY A 42 0.963 -3.204 -3.609 1.00 0.00 C ATOM 682 O GLY A 42 0.096 -3.720 -4.317 1.00 0.00 O ATOM 0 H GLY A 42 3.427 -1.300 -3.141 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.079 -2.507 -5.302 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.052 -3.304 -4.082 1.00 0.00 H new ATOM 686 N GLY A 43 0.870 -3.113 -2.286 1.00 0.00 N ATOM 687 CA GLY A 43 -0.325 -3.552 -1.592 1.00 0.00 C ATOM 688 C GLY A 43 -1.489 -2.611 -1.831 1.00 0.00 C ATOM 689 O GLY A 43 -2.639 -3.043 -1.944 1.00 0.00 O ATOM 0 H GLY A 43 1.603 -2.742 -1.682 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.593 -4.554 -1.926 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.122 -3.616 -0.523 1.00 0.00 H new ATOM 693 N TRP A 44 -1.180 -1.321 -1.912 1.00 0.00 N ATOM 694 CA TRP A 44 -2.175 -0.299 -2.209 1.00 0.00 C ATOM 695 C TRP A 44 -2.838 -0.583 -3.554 1.00 0.00 C ATOM 696 O TRP A 44 -4.065 -0.636 -3.662 1.00 0.00 O ATOM 697 CB TRP A 44 -1.509 1.085 -2.231 1.00 0.00 C ATOM 698 CG TRP A 44 -2.471 2.227 -2.376 1.00 0.00 C ATOM 699 CD1 TRP A 44 -3.107 2.888 -1.369 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.899 2.852 -3.595 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.911 3.877 -1.883 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.799 3.877 -3.247 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.610 2.642 -4.946 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.409 4.690 -4.201 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.216 3.449 -5.891 1.00 0.00 C ATOM 706 CH2 TRP A 44 -4.107 4.461 -5.515 1.00 0.00 C ATOM 0 H TRP A 44 -0.237 -0.957 -1.774 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.940 -0.314 -1.433 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.941 1.217 -1.310 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.795 1.119 -3.054 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.995 2.667 -0.318 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.496 4.509 -1.336 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.925 1.863 -5.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.095 5.472 -3.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.998 3.296 -6.938 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.565 5.073 -6.278 1.00 0.00 H new ATOM 717 N ARG A 45 -2.007 -0.790 -4.571 1.00 0.00 N ATOM 718 CA ARG A 45 -2.478 -1.059 -5.922 1.00 0.00 C ATOM 719 C ARG A 45 -3.293 -2.344 -5.974 1.00 0.00 C ATOM 720 O ARG A 45 -4.259 -2.440 -6.733 1.00 0.00 O ATOM 721 CB ARG A 45 -1.292 -1.145 -6.885 1.00 0.00 C ATOM 722 CG ARG A 45 -1.254 -0.010 -7.893 1.00 0.00 C ATOM 723 CD ARG A 45 -2.328 -0.177 -8.957 1.00 0.00 C ATOM 724 NE ARG A 45 -1.919 -1.121 -10.000 1.00 0.00 N ATOM 725 CZ ARG A 45 -2.598 -2.218 -10.340 1.00 0.00 C ATOM 726 NH1 ARG A 45 -3.658 -2.598 -9.641 1.00 0.00 N ATOM 727 NH2 ARG A 45 -2.196 -2.953 -11.370 1.00 0.00 N ATOM 0 H ARG A 45 -0.991 -0.776 -4.480 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.126 -0.237 -6.226 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.366 -1.143 -6.311 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.334 -2.095 -7.419 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.394 0.941 -7.378 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.273 0.025 -8.367 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.249 -0.527 -8.491 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.546 0.791 -9.408 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.053 -0.926 -10.502 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.961 -2.050 -8.836 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.171 -3.438 -9.908 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.369 -2.679 -11.900 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.714 -3.792 -11.631 1.00 0.00 H new ATOM 741 N ASP A 46 -2.908 -3.316 -5.158 1.00 0.00 N ATOM 742 CA ASP A 46 -3.603 -4.599 -5.104 1.00 0.00 C ATOM 743 C ASP A 46 -5.012 -4.419 -4.546 1.00 0.00 C ATOM 744 O ASP A 46 -6.004 -4.753 -5.200 1.00 0.00 O ATOM 745 CB ASP A 46 -2.818 -5.584 -4.231 1.00 0.00 C ATOM 746 CG ASP A 46 -3.333 -7.005 -4.342 1.00 0.00 C ATOM 747 OD1 ASP A 46 -2.923 -7.715 -5.286 1.00 0.00 O ATOM 748 OD2 ASP A 46 -4.130 -7.429 -3.480 1.00 0.00 O ATOM 0 H ASP A 46 -2.115 -3.241 -4.521 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.676 -4.998 -6.116 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.767 -5.560 -4.519 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.871 -5.263 -3.191 1.00 0.00 H new ATOM 753 N ALA A 47 -5.090 -3.850 -3.347 1.00 0.00 N ATOM 754 CA ALA A 47 -6.363 -3.657 -2.660 1.00 0.00 C ATOM 755 C ALA A 47 -7.282 -2.720 -3.435 1.00 0.00 C ATOM 756 O ALA A 47 -8.486 -2.972 -3.563 1.00 0.00 O ATOM 757 CB ALA A 47 -6.127 -3.119 -1.258 1.00 0.00 C ATOM 0 H ALA A 47 -4.280 -3.512 -2.828 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.855 -4.627 -2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.084 -2.979 -0.756 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.521 -3.828 -0.693 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.606 -2.163 -1.318 1.00 0.00 H new ATOM 763 N ARG A 48 -6.716 -1.640 -3.961 1.00 0.00 N ATOM 764 CA ARG A 48 -7.497 -0.666 -4.709 1.00 0.00 C ATOM 765 C ARG A 48 -8.120 -1.318 -5.940 1.00 0.00 C ATOM 766 O ARG A 48 -9.308 -1.153 -6.211 1.00 0.00 O ATOM 767 CB ARG A 48 -6.626 0.523 -5.126 1.00 0.00 C ATOM 768 CG ARG A 48 -7.425 1.758 -5.497 1.00 0.00 C ATOM 769 CD ARG A 48 -8.228 2.267 -4.309 1.00 0.00 C ATOM 770 NE ARG A 48 -9.006 3.463 -4.626 1.00 0.00 N ATOM 771 CZ ARG A 48 -9.717 4.147 -3.731 1.00 0.00 C ATOM 772 NH1 ARG A 48 -9.768 3.740 -2.468 1.00 0.00 N ATOM 773 NH2 ARG A 48 -10.379 5.237 -4.100 1.00 0.00 N ATOM 0 H ARG A 48 -5.723 -1.418 -3.883 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.294 -0.300 -4.063 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -5.948 0.771 -4.309 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -6.009 0.231 -5.975 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -6.751 2.540 -5.846 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -8.098 1.525 -6.322 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -8.901 1.481 -3.967 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -7.550 2.487 -3.485 1.00 0.00 H new ATOM 0 HE ARG A 48 -9.004 3.794 -5.591 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -9.262 2.902 -2.181 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -10.313 4.265 -1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -10.344 5.551 -5.070 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -10.923 5.760 -3.414 1.00 0.00 H new ATOM 787 N ASP A 49 -7.318 -2.098 -6.656 1.00 0.00 N ATOM 788 CA ASP A 49 -7.777 -2.772 -7.867 1.00 0.00 C ATOM 789 C ASP A 49 -8.684 -3.951 -7.520 1.00 0.00 C ATOM 790 O ASP A 49 -9.422 -4.459 -8.360 1.00 0.00 O ATOM 791 CB ASP A 49 -6.582 -3.244 -8.692 1.00 0.00 C ATOM 792 CG ASP A 49 -6.987 -3.971 -9.959 1.00 0.00 C ATOM 793 OD1 ASP A 49 -7.652 -3.356 -10.818 1.00 0.00 O ATOM 794 OD2 ASP A 49 -6.623 -5.155 -10.105 1.00 0.00 O ATOM 0 H ASP A 49 -6.343 -2.280 -6.418 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.354 -2.062 -8.459 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.966 -2.384 -8.954 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.965 -3.904 -8.083 1.00 0.00 H new ATOM 799 N GLU A 50 -8.664 -4.344 -6.259 1.00 0.00 N ATOM 800 CA GLU A 50 -9.447 -5.478 -5.795 1.00 0.00 C ATOM 801 C GLU A 50 -10.891 -5.047 -5.630 1.00 0.00 C ATOM 802 O GLU A 50 -11.822 -5.808 -5.892 1.00 0.00 O ATOM 803 CB GLU A 50 -8.904 -5.996 -4.466 1.00 0.00 C ATOM 804 CG GLU A 50 -9.579 -7.268 -3.991 1.00 0.00 C ATOM 805 CD GLU A 50 -9.247 -7.593 -2.553 1.00 0.00 C ATOM 806 OE1 GLU A 50 -8.197 -8.214 -2.301 1.00 0.00 O ATOM 807 OE2 GLU A 50 -10.042 -7.225 -1.663 1.00 0.00 O ATOM 0 H GLU A 50 -8.110 -3.891 -5.532 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.382 -6.282 -6.528 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -7.834 -6.178 -4.566 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.027 -5.224 -3.707 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.659 -7.165 -4.097 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.274 -8.098 -4.628 1.00 0.00 H new ATOM 814 N LYS A 51 -11.068 -3.794 -5.230 1.00 0.00 N ATOM 815 CA LYS A 51 -12.399 -3.229 -5.096 1.00 0.00 C ATOM 816 C LYS A 51 -12.794 -2.664 -6.439 1.00 0.00 C ATOM 817 O LYS A 51 -13.967 -2.405 -6.719 1.00 0.00 O ATOM 818 CB LYS A 51 -12.435 -2.137 -4.023 1.00 0.00 C ATOM 819 CG LYS A 51 -11.795 -2.556 -2.713 1.00 0.00 C ATOM 820 CD LYS A 51 -12.164 -1.612 -1.584 1.00 0.00 C ATOM 821 CE LYS A 51 -13.636 -1.733 -1.214 1.00 0.00 C ATOM 822 NZ LYS A 51 -13.981 -3.102 -0.744 1.00 0.00 N ATOM 0 H LYS A 51 -10.309 -3.155 -4.994 1.00 0.00 H new ATOM 0 HA LYS A 51 -13.099 -4.004 -4.784 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -11.925 -1.251 -4.400 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -13.471 -1.854 -3.838 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -12.112 -3.568 -2.460 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.711 -2.580 -2.828 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.549 -1.830 -0.711 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.945 -0.586 -1.880 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -13.874 -1.011 -0.433 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -14.249 -1.481 -2.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -14.881 -3.074 -0.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -14.073 -3.737 -1.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.230 -3.453 -0.116 1.00 0.00 H new ATOM 836 N GLN A 52 -11.780 -2.498 -7.271 1.00 0.00 N ATOM 837 CA GLN A 52 -11.964 -2.021 -8.631 1.00 0.00 C ATOM 838 C GLN A 52 -12.437 -3.171 -9.522 1.00 0.00 C ATOM 839 O GLN A 52 -13.038 -2.961 -10.576 1.00 0.00 O ATOM 840 CB GLN A 52 -10.645 -1.442 -9.127 1.00 0.00 C ATOM 841 CG GLN A 52 -10.699 -0.825 -10.515 1.00 0.00 C ATOM 842 CD GLN A 52 -9.470 0.006 -10.830 1.00 0.00 C ATOM 843 OE1 GLN A 52 -9.454 1.218 -10.610 1.00 0.00 O ATOM 844 NE2 GLN A 52 -8.421 -0.639 -11.316 1.00 0.00 N ATOM 0 H GLN A 52 -10.809 -2.689 -7.024 1.00 0.00 H new ATOM 0 HA GLN A 52 -12.725 -1.241 -8.662 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -10.310 -0.683 -8.420 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -9.894 -2.232 -9.126 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -10.798 -1.617 -11.257 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -11.588 -0.199 -10.596 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -8.473 -1.644 -11.485 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -7.561 -0.131 -11.522 1.00 0.00 H new ATOM 853 N SER A 53 -12.185 -4.388 -9.060 1.00 0.00 N ATOM 854 CA SER A 53 -12.614 -5.590 -9.760 1.00 0.00 C ATOM 855 C SER A 53 -14.049 -5.961 -9.379 1.00 0.00 C ATOM 856 O SER A 53 -14.550 -7.011 -9.769 1.00 0.00 O ATOM 857 CB SER A 53 -11.665 -6.750 -9.452 1.00 0.00 C ATOM 858 OG SER A 53 -10.348 -6.466 -9.898 1.00 0.00 O ATOM 0 H SER A 53 -11.679 -4.569 -8.193 1.00 0.00 H new ATOM 0 HA SER A 53 -12.588 -5.389 -10.831 1.00 0.00 H new ATOM 0 HB2 SER A 53 -11.655 -6.941 -8.379 1.00 0.00 H new ATOM 0 HB3 SER A 53 -12.027 -7.658 -9.934 1.00 0.00 H new ATOM 0 HG SER A 53 -9.903 -5.878 -9.252 1.00 0.00 H new ATOM 864 N GLY A 54 -14.700 -5.083 -8.613 1.00 0.00 N ATOM 865 CA GLY A 54 -16.084 -5.307 -8.218 1.00 0.00 C ATOM 866 C GLY A 54 -16.998 -5.467 -9.418 1.00 0.00 C ATOM 867 O GLY A 54 -18.023 -6.148 -9.352 1.00 0.00 O ATOM 0 H GLY A 54 -14.291 -4.218 -8.258 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -16.143 -6.200 -7.595 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -16.427 -4.470 -7.610 1.00 0.00 H new ATOM 871 N LEU A 55 -16.622 -4.834 -10.516 1.00 0.00 N ATOM 872 CA LEU A 55 -17.320 -5.010 -11.777 1.00 0.00 C ATOM 873 C LEU A 55 -16.545 -5.985 -12.648 1.00 0.00 C ATOM 874 O LEU A 55 -16.067 -5.639 -13.725 1.00 0.00 O ATOM 875 CB LEU A 55 -17.487 -3.676 -12.499 1.00 0.00 C ATOM 876 CG LEU A 55 -18.262 -2.612 -11.722 1.00 0.00 C ATOM 877 CD1 LEU A 55 -18.181 -1.275 -12.435 1.00 0.00 C ATOM 878 CD2 LEU A 55 -19.712 -3.032 -11.533 1.00 0.00 C ATOM 0 H LEU A 55 -15.832 -4.190 -10.559 1.00 0.00 H new ATOM 0 HA LEU A 55 -18.314 -5.409 -11.576 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -16.499 -3.283 -12.737 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -17.995 -3.854 -13.447 1.00 0.00 H new ATOM 0 HG LEU A 55 -17.809 -2.507 -10.736 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -18.737 -0.527 -11.870 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -17.138 -0.968 -12.515 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -18.609 -1.368 -13.433 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -20.245 -2.260 -10.978 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -20.181 -3.168 -12.507 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -19.750 -3.970 -10.978 1.00 0.00 H new ATOM 890 N TYR A 56 -16.404 -7.203 -12.151 1.00 0.00 N ATOM 891 CA TYR A 56 -15.635 -8.237 -12.827 1.00 0.00 C ATOM 892 C TYR A 56 -16.384 -8.802 -14.036 1.00 0.00 C ATOM 893 O TYR A 56 -15.849 -9.643 -14.762 1.00 0.00 O ATOM 894 CB TYR A 56 -15.311 -9.367 -11.844 1.00 0.00 C ATOM 895 CG TYR A 56 -16.535 -10.034 -11.255 1.00 0.00 C ATOM 896 CD1 TYR A 56 -17.190 -9.480 -10.161 1.00 0.00 C ATOM 897 CD2 TYR A 56 -17.039 -11.210 -11.795 1.00 0.00 C ATOM 898 CE1 TYR A 56 -18.312 -10.077 -9.627 1.00 0.00 C ATOM 899 CE2 TYR A 56 -18.163 -11.815 -11.263 1.00 0.00 C ATOM 900 CZ TYR A 56 -18.794 -11.244 -10.180 1.00 0.00 C ATOM 901 OH TYR A 56 -19.917 -11.837 -9.653 1.00 0.00 O ATOM 0 H TYR A 56 -16.819 -7.503 -11.269 1.00 0.00 H new ATOM 0 HA TYR A 56 -14.712 -7.784 -13.189 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -14.709 -10.119 -12.355 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -14.701 -8.967 -11.034 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -16.814 -8.567 -9.723 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -16.545 -11.659 -12.644 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -18.811 -9.632 -8.779 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -18.544 -12.729 -11.694 1.00 0.00 H new ATOM 0 HH TYR A 56 -20.125 -12.651 -10.158 1.00 0.00 H new ATOM 911 N LYS A 57 -17.608 -8.333 -14.257 1.00 0.00 N ATOM 912 CA LYS A 57 -18.442 -8.883 -15.320 1.00 0.00 C ATOM 913 C LYS A 57 -19.629 -7.975 -15.622 1.00 0.00 C ATOM 914 O LYS A 57 -19.813 -7.544 -16.759 1.00 0.00 O ATOM 915 CB LYS A 57 -18.947 -10.275 -14.924 1.00 0.00 C ATOM 916 CG LYS A 57 -19.549 -11.063 -16.076 1.00 0.00 C ATOM 917 CD LYS A 57 -18.520 -11.326 -17.160 1.00 0.00 C ATOM 918 CE LYS A 57 -19.047 -12.283 -18.212 1.00 0.00 C ATOM 919 NZ LYS A 57 -18.019 -12.594 -19.238 1.00 0.00 N ATOM 0 H LYS A 57 -18.041 -7.581 -13.721 1.00 0.00 H new ATOM 0 HA LYS A 57 -17.831 -8.956 -16.219 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -18.119 -10.844 -14.501 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -19.696 -10.169 -14.139 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -19.941 -12.010 -15.706 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -20.390 -10.512 -16.496 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -18.240 -10.384 -17.632 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -17.616 -11.739 -16.712 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -19.374 -13.206 -17.733 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -19.922 -11.847 -18.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -18.416 -13.251 -19.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -17.726 -11.716 -19.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -17.194 -13.033 -18.781 1.00 0.00 H new ATOM 933 N LEU A 58 -20.429 -7.688 -14.600 1.00 0.00 N ATOM 934 CA LEU A 58 -21.650 -6.911 -14.773 1.00 0.00 C ATOM 935 C LEU A 58 -21.353 -5.465 -15.159 1.00 0.00 C ATOM 936 O LEU A 58 -20.236 -4.975 -14.985 1.00 0.00 O ATOM 937 CB LEU A 58 -22.480 -6.942 -13.494 1.00 0.00 C ATOM 938 CG LEU A 58 -22.948 -8.329 -13.053 1.00 0.00 C ATOM 939 CD1 LEU A 58 -23.764 -8.229 -11.776 1.00 0.00 C ATOM 940 CD2 LEU A 58 -23.763 -8.996 -14.152 1.00 0.00 C ATOM 0 H LEU A 58 -20.252 -7.984 -13.640 1.00 0.00 H new ATOM 0 HA LEU A 58 -22.214 -7.367 -15.587 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -21.893 -6.502 -12.688 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -23.356 -6.308 -13.633 1.00 0.00 H new ATOM 0 HG LEU A 58 -22.068 -8.943 -12.858 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -24.090 -9.224 -11.474 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -23.152 -7.793 -10.986 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -24.636 -7.598 -11.950 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -24.086 -9.982 -13.818 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -24.637 -8.385 -14.379 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -23.150 -9.099 -15.048 1.00 0.00 H new ATOM 952 N GLU A 59 -22.372 -4.790 -15.663 1.00 0.00 N ATOM 953 CA GLU A 59 -22.231 -3.426 -16.150 1.00 0.00 C ATOM 954 C GLU A 59 -23.019 -2.475 -15.244 1.00 0.00 C ATOM 955 O GLU A 59 -23.262 -2.800 -14.081 1.00 0.00 O ATOM 956 CB GLU A 59 -22.723 -3.356 -17.602 1.00 0.00 C ATOM 957 CG GLU A 59 -21.900 -2.432 -18.488 1.00 0.00 C ATOM 958 CD GLU A 59 -22.625 -1.151 -18.836 1.00 0.00 C ATOM 959 OE1 GLU A 59 -22.544 -0.188 -18.050 1.00 0.00 O ATOM 960 OE2 GLU A 59 -23.288 -1.106 -19.893 1.00 0.00 O ATOM 0 H GLU A 59 -23.316 -5.168 -15.746 1.00 0.00 H new ATOM 0 HA GLU A 59 -21.185 -3.122 -16.128 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -22.710 -4.359 -18.029 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -23.760 -3.021 -17.608 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -20.966 -2.189 -17.982 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -21.638 -2.956 -19.407 1.00 0.00 H new ATOM 967 N HIS A 60 -23.385 -1.303 -15.776 1.00 0.00 N ATOM 968 CA HIS A 60 -24.140 -0.264 -15.052 1.00 0.00 C ATOM 969 C HIS A 60 -23.208 0.581 -14.191 1.00 0.00 C ATOM 970 O HIS A 60 -23.482 1.752 -13.949 1.00 0.00 O ATOM 971 CB HIS A 60 -25.285 -0.836 -14.205 1.00 0.00 C ATOM 972 CG HIS A 60 -26.337 -1.543 -15.005 1.00 0.00 C ATOM 973 ND1 HIS A 60 -27.205 -2.466 -14.460 1.00 0.00 N ATOM 974 CD2 HIS A 60 -26.657 -1.459 -16.317 1.00 0.00 C ATOM 975 CE1 HIS A 60 -28.008 -2.917 -15.401 1.00 0.00 C ATOM 976 NE2 HIS A 60 -27.698 -2.324 -16.537 1.00 0.00 N ATOM 0 H HIS A 60 -23.163 -1.042 -16.737 1.00 0.00 H new ATOM 0 HA HIS A 60 -24.598 0.371 -15.811 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -24.871 -1.530 -13.473 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -25.751 -0.024 -13.646 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -26.181 -0.828 -17.053 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -28.790 -3.650 -15.265 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -28.158 -2.483 -17.434 1.00 0.00 H new TER 985 HIS A 60