USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 442 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 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 55 SER OG : rot 180:sc= -0.0628 USER MOD Set 2.1: A 41 THR OG1 : rot -100:sc= 0.064 USER MOD Set 2.2: A 44 ASN : amide:sc= -2.82! K(o=-2.8!,f=0.077) USER MOD Set 3.1: A 31 HIS : no HD1:sc= -3.16 K(o=-4,f=-6.4!) USER MOD Set 3.2: A 38 SER OG : rot -156:sc= -0.887 USER MOD Set 4.1: A 32 CYS SG : rot 136:sc= -3.02! USER MOD Set 4.2: A 35 CYS SG : rot 54:sc= 0.35 USER MOD Set 4.3: A 48 HIS : no HE2:sc= 0.0266 X(o=-3.3,f=-3.5) USER MOD Set 4.4: A 54 HIS : no HE2:sc= -0.664 K(o=-3.3,f=-5.3) USER MOD Set 5.1: A 4 CYS SG : rot 151:sc= 0.671 USER MOD Set 5.2: A 7 CYS SG : rot 123:sc= 0.27 USER MOD Set 5.3: A 20 HIS : no HE2:sc= -2.65! X(o=-2.4!,f=-2) USER MOD Set 5.4: A 24 HIS : no HE2:sc= -0.711 K(o=-2.4,f=-4) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 160:sc= -0.0292 (180deg=-0.324) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.236 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.0142 (180deg=-0.255) USER MOD Single : A 23 THR OG1 : rot -160:sc= -0.481 USER MOD Single : A 25 THR OG1 : rot -115:sc= -0.303! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.747 X(o=-0.75,f=-0.75) USER MOD Single : A 40 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.446) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -134:sc= -1.71 (180deg=-3.51!) USER MOD Single : A 51 SER OG : rot 180:sc= -0.355! USER MOD Single : A 52 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.191) USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.567 -2.542 -9.886 1.00 0.00 N ATOM 26 CA TYR A 2 -12.564 -1.986 -8.940 1.00 0.00 C ATOM 27 C TYR A 2 -13.897 -2.708 -9.069 1.00 0.00 C ATOM 28 O TYR A 2 -14.885 -2.126 -9.474 1.00 0.00 O ATOM 29 CB TYR A 2 -12.768 -0.507 -9.271 1.00 0.00 C ATOM 30 CG TYR A 2 -11.424 0.220 -9.169 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.909 0.563 -7.938 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.711 0.545 -10.306 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.701 1.221 -7.843 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.503 1.204 -10.211 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.990 1.547 -8.979 1.00 0.00 C ATOM 36 OH TYR A 2 -7.784 2.212 -8.883 1.00 0.00 O ATOM 0 HA TYR A 2 -12.198 -2.114 -7.921 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.178 -0.400 -10.275 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.488 -0.064 -8.583 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.456 0.315 -7.040 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.102 0.281 -11.277 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.309 1.483 -6.872 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.956 1.453 -11.108 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.420 2.360 -9.781 1.00 0.00 H new ATOM 46 N ILE A 3 -13.894 -3.967 -8.719 1.00 0.00 N ATOM 47 CA ILE A 3 -15.140 -4.772 -8.804 1.00 0.00 C ATOM 48 C ILE A 3 -15.450 -5.400 -7.453 1.00 0.00 C ATOM 49 O ILE A 3 -14.802 -6.346 -7.052 1.00 0.00 O ATOM 50 CB ILE A 3 -14.914 -5.891 -9.824 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.266 -5.321 -11.081 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.274 -6.490 -10.208 1.00 0.00 C ATOM 53 CD1 ILE A 3 -14.121 -6.437 -12.117 1.00 0.00 C ATOM 0 H ILE A 3 -13.076 -4.472 -8.377 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.971 -4.132 -9.100 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.266 -6.652 -9.389 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.874 -4.511 -11.483 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.290 -4.899 -10.843 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.127 -7.289 -10.935 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.758 -6.893 -9.318 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.903 -5.714 -10.644 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.658 -6.038 -13.020 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.496 -7.232 -11.710 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.105 -6.837 -12.361 1.00 0.00 H new ATOM 65 N CYS A 4 -16.433 -4.872 -6.763 1.00 0.00 N ATOM 66 CA CYS A 4 -16.757 -5.462 -5.441 1.00 0.00 C ATOM 67 C CYS A 4 -16.985 -6.958 -5.559 1.00 0.00 C ATOM 68 O CYS A 4 -17.922 -7.401 -6.192 1.00 0.00 O ATOM 69 CB CYS A 4 -18.027 -4.829 -4.866 1.00 0.00 C ATOM 70 SG CYS A 4 -18.718 -5.637 -3.406 1.00 0.00 S ATOM 0 H CYS A 4 -17.007 -4.080 -7.053 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.911 -5.268 -4.782 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.811 -3.791 -4.615 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.789 -4.816 -5.646 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.344 -4.759 -2.680 1.00 0.00 H new ATOM 75 N GLU A 5 -16.126 -7.706 -4.940 1.00 0.00 N ATOM 76 CA GLU A 5 -16.261 -9.181 -4.993 1.00 0.00 C ATOM 77 C GLU A 5 -17.614 -9.646 -4.454 1.00 0.00 C ATOM 78 O GLU A 5 -18.051 -10.743 -4.743 1.00 0.00 O ATOM 79 CB GLU A 5 -15.149 -9.800 -4.132 1.00 0.00 C ATOM 80 CG GLU A 5 -13.844 -9.820 -4.931 1.00 0.00 C ATOM 81 CD GLU A 5 -12.695 -10.244 -4.013 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.004 -10.862 -3.009 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.572 -9.923 -4.368 1.00 0.00 O ATOM 0 H GLU A 5 -15.334 -7.360 -4.398 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.184 -9.497 -6.033 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.019 -9.224 -3.216 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.423 -10.813 -3.836 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.928 -10.511 -5.770 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.645 -8.833 -5.349 1.00 0.00 H new ATOM 90 N GLU A 6 -18.256 -8.809 -3.682 1.00 0.00 N ATOM 91 CA GLU A 6 -19.570 -9.199 -3.127 1.00 0.00 C ATOM 92 C GLU A 6 -20.706 -8.834 -4.078 1.00 0.00 C ATOM 93 O GLU A 6 -21.349 -9.699 -4.639 1.00 0.00 O ATOM 94 CB GLU A 6 -19.775 -8.458 -1.796 1.00 0.00 C ATOM 95 CG GLU A 6 -20.842 -9.187 -0.977 1.00 0.00 C ATOM 96 CD GLU A 6 -21.080 -8.427 0.330 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.140 -7.776 0.758 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.189 -8.539 0.826 1.00 0.00 O ATOM 0 H GLU A 6 -17.925 -7.881 -3.418 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.582 -10.279 -2.982 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.838 -8.416 -1.241 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.082 -7.429 -1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.769 -9.256 -1.545 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.521 -10.207 -0.765 1.00 0.00 H new ATOM 105 N CYS A 7 -20.934 -7.559 -4.243 1.00 0.00 N ATOM 106 CA CYS A 7 -22.027 -7.128 -5.154 1.00 0.00 C ATOM 107 C CYS A 7 -21.596 -7.224 -6.608 1.00 0.00 C ATOM 108 O CYS A 7 -22.292 -7.789 -7.429 1.00 0.00 O ATOM 109 CB CYS A 7 -22.368 -5.657 -4.870 1.00 0.00 C ATOM 110 SG CYS A 7 -22.466 -5.130 -3.161 1.00 0.00 S ATOM 0 H CYS A 7 -20.416 -6.806 -3.791 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.885 -7.778 -4.983 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.620 -5.039 -5.367 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.326 -5.440 -5.342 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.640 -4.146 -2.962 1.00 0.00 H new ATOM 115 N GLY A 8 -20.449 -6.664 -6.895 1.00 0.00 N ATOM 116 CA GLY A 8 -19.932 -6.697 -8.291 1.00 0.00 C ATOM 117 C GLY A 8 -19.961 -5.283 -8.875 1.00 0.00 C ATOM 118 O GLY A 8 -19.783 -5.092 -10.061 1.00 0.00 O ATOM 0 H GLY A 8 -19.850 -6.186 -6.222 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.915 -7.088 -8.305 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.539 -7.367 -8.900 1.00 0.00 H new ATOM 122 N ILE A 9 -20.184 -4.318 -8.018 1.00 0.00 N ATOM 123 CA ILE A 9 -20.230 -2.917 -8.492 1.00 0.00 C ATOM 124 C ILE A 9 -19.014 -2.595 -9.351 1.00 0.00 C ATOM 125 O ILE A 9 -17.892 -2.854 -8.960 1.00 0.00 O ATOM 126 CB ILE A 9 -20.251 -1.987 -7.272 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.727 -0.603 -7.693 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.825 -1.862 -6.702 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.242 -0.515 -7.501 1.00 0.00 C ATOM 0 H ILE A 9 -20.334 -4.447 -7.017 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.125 -2.775 -9.097 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.923 -2.399 -6.519 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.228 0.163 -7.100 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.469 -0.417 -8.736 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -18.836 -1.202 -5.835 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.465 -2.847 -6.404 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.164 -1.449 -7.464 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.590 0.474 -7.801 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.731 -1.273 -8.113 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.486 -0.683 -6.452 1.00 0.00 H new ATOM 141 N ARG A 10 -19.263 -2.038 -10.508 1.00 0.00 N ATOM 142 CA ARG A 10 -18.143 -1.688 -11.416 1.00 0.00 C ATOM 143 C ARG A 10 -17.864 -0.190 -11.384 1.00 0.00 C ATOM 144 O ARG A 10 -18.611 0.593 -11.940 1.00 0.00 O ATOM 145 CB ARG A 10 -18.555 -2.081 -12.843 1.00 0.00 C ATOM 146 CG ARG A 10 -17.366 -1.889 -13.799 1.00 0.00 C ATOM 147 CD ARG A 10 -16.222 -2.826 -13.396 1.00 0.00 C ATOM 148 NE ARG A 10 -15.477 -3.237 -14.619 1.00 0.00 N ATOM 149 CZ ARG A 10 -15.997 -4.126 -15.419 1.00 0.00 C ATOM 150 NH1 ARG A 10 -16.060 -5.368 -15.026 1.00 0.00 N ATOM 151 NH2 ARG A 10 -16.436 -3.743 -16.587 1.00 0.00 N ATOM 0 H ARG A 10 -20.194 -1.813 -10.858 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.243 -2.214 -11.099 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.886 -3.119 -12.863 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.398 -1.472 -13.169 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.674 -2.096 -14.824 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.028 -0.853 -13.770 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.552 -2.324 -12.698 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.617 -3.703 -12.883 1.00 0.00 H new ATOM 0 HE ARG A 10 -14.567 -2.826 -14.829 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.706 -5.630 -14.106 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.463 -6.077 -15.638 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -16.369 -2.763 -16.861 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.846 -4.424 -17.226 1.00 0.00 H new ATOM 178 N LYS A 12 -14.693 2.069 -12.235 1.00 0.00 N ATOM 179 CA LYS A 12 -13.288 2.276 -12.654 1.00 0.00 C ATOM 180 C LYS A 12 -12.604 3.359 -11.820 1.00 0.00 C ATOM 181 O LYS A 12 -11.422 3.596 -11.972 1.00 0.00 O ATOM 182 CB LYS A 12 -13.283 2.711 -14.125 1.00 0.00 C ATOM 183 CG LYS A 12 -13.632 1.506 -15.002 1.00 0.00 C ATOM 184 CD LYS A 12 -13.630 1.934 -16.471 1.00 0.00 C ATOM 185 CE LYS A 12 -14.274 0.830 -17.315 1.00 0.00 C ATOM 186 NZ LYS A 12 -15.748 0.799 -17.092 1.00 0.00 N ATOM 0 HA LYS A 12 -12.743 1.343 -12.511 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.004 3.513 -14.283 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.304 3.104 -14.398 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.910 0.705 -14.843 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.611 1.112 -14.727 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.179 2.868 -16.591 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.610 2.118 -16.808 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.063 1.000 -18.371 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.840 -0.135 -17.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.209 0.308 -17.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.955 0.296 -16.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.110 1.772 -17.030 1.00 0.00 H new ATOM 200 N LYS A 13 -13.359 3.993 -10.953 1.00 0.00 N ATOM 201 CA LYS A 13 -12.764 5.065 -10.103 1.00 0.00 C ATOM 202 C LYS A 13 -12.610 4.591 -8.628 1.00 0.00 C ATOM 203 O LYS A 13 -13.563 4.109 -8.049 1.00 0.00 O ATOM 204 CB LYS A 13 -13.734 6.255 -10.118 1.00 0.00 C ATOM 205 CG LYS A 13 -13.774 6.849 -11.528 1.00 0.00 C ATOM 206 CD LYS A 13 -14.711 8.059 -11.535 1.00 0.00 C ATOM 207 CE LYS A 13 -13.907 9.319 -11.210 1.00 0.00 C ATOM 208 NZ LYS A 13 -14.808 10.502 -11.121 1.00 0.00 N ATOM 0 H LYS A 13 -14.352 3.814 -10.801 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.780 5.327 -10.492 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.731 5.932 -9.817 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.414 7.010 -9.400 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.773 7.147 -11.839 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.120 6.101 -12.241 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.188 8.159 -12.510 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.507 7.922 -10.803 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.377 9.186 -10.267 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.153 9.485 -11.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.247 11.350 -10.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.295 10.637 -12.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.512 10.347 -10.371 1.00 0.00 H new ATOM 222 N PRO A 14 -11.411 4.730 -8.027 1.00 0.00 N ATOM 223 CA PRO A 14 -11.216 4.301 -6.635 1.00 0.00 C ATOM 224 C PRO A 14 -12.108 5.094 -5.692 1.00 0.00 C ATOM 225 O PRO A 14 -12.631 4.565 -4.743 1.00 0.00 O ATOM 226 CB PRO A 14 -9.739 4.606 -6.320 1.00 0.00 C ATOM 227 CG PRO A 14 -9.121 5.276 -7.579 1.00 0.00 C ATOM 228 CD PRO A 14 -10.203 5.298 -8.668 1.00 0.00 C ATOM 0 HA PRO A 14 -11.466 3.248 -6.507 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.660 5.266 -5.456 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.203 3.690 -6.071 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.787 6.288 -7.350 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.247 4.721 -7.919 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.385 6.313 -9.022 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.902 4.708 -9.534 1.00 0.00 H new ATOM 236 N SER A 15 -12.261 6.355 -5.969 1.00 0.00 N ATOM 237 CA SER A 15 -13.118 7.183 -5.091 1.00 0.00 C ATOM 238 C SER A 15 -14.487 6.533 -4.918 1.00 0.00 C ATOM 239 O SER A 15 -14.974 6.382 -3.814 1.00 0.00 O ATOM 240 CB SER A 15 -13.302 8.557 -5.752 1.00 0.00 C ATOM 241 OG SER A 15 -13.811 8.256 -7.044 1.00 0.00 O ATOM 0 H SER A 15 -11.834 6.842 -6.757 1.00 0.00 H new ATOM 0 HA SER A 15 -12.647 7.281 -4.113 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.994 9.182 -5.187 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.359 9.100 -5.812 1.00 0.00 H new ATOM 0 HG SER A 15 -13.960 9.089 -7.539 1.00 0.00 H new ATOM 247 N MET A 16 -15.076 6.149 -6.016 1.00 0.00 N ATOM 248 CA MET A 16 -16.411 5.508 -5.945 1.00 0.00 C ATOM 249 C MET A 16 -16.333 4.119 -5.309 1.00 0.00 C ATOM 250 O MET A 16 -17.100 3.805 -4.421 1.00 0.00 O ATOM 251 CB MET A 16 -16.952 5.380 -7.371 1.00 0.00 C ATOM 252 CG MET A 16 -17.554 6.720 -7.799 1.00 0.00 C ATOM 253 SD MET A 16 -18.216 6.835 -9.480 1.00 0.00 S ATOM 254 CE MET A 16 -18.653 8.591 -9.435 1.00 0.00 C ATOM 0 H MET A 16 -14.690 6.252 -6.954 1.00 0.00 H new ATOM 0 HA MET A 16 -17.067 6.121 -5.327 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.152 5.092 -8.053 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.708 4.596 -7.418 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.356 6.967 -7.103 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.787 7.486 -7.686 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.088 8.882 -10.391 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.377 8.766 -8.639 1.00 0.00 H new ATOM 0 HE3 MET A 16 -17.758 9.184 -9.248 1.00 0.00 H new ATOM 264 N LEU A 17 -15.409 3.307 -5.764 1.00 0.00 N ATOM 265 CA LEU A 17 -15.301 1.952 -5.173 1.00 0.00 C ATOM 266 C LEU A 17 -14.932 2.077 -3.703 1.00 0.00 C ATOM 267 O LEU A 17 -15.645 1.610 -2.838 1.00 0.00 O ATOM 268 CB LEU A 17 -14.191 1.178 -5.913 1.00 0.00 C ATOM 269 CG LEU A 17 -14.343 -0.364 -5.711 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.416 -0.714 -4.216 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.609 -0.886 -6.424 1.00 0.00 C ATOM 0 H LEU A 17 -14.741 3.524 -6.504 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.250 1.424 -5.267 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.228 1.413 -6.977 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.215 1.500 -5.549 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.466 -0.843 -6.145 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.522 -1.793 -4.100 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.504 -0.383 -3.720 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.275 -0.215 -3.767 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.696 -1.962 -6.271 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.488 -0.389 -6.014 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.538 -0.676 -7.491 1.00 0.00 H new ATOM 283 N LYS A 18 -13.819 2.717 -3.453 1.00 0.00 N ATOM 284 CA LYS A 18 -13.368 2.896 -2.048 1.00 0.00 C ATOM 285 C LYS A 18 -14.551 3.160 -1.127 1.00 0.00 C ATOM 286 O LYS A 18 -14.672 2.568 -0.077 1.00 0.00 O ATOM 287 CB LYS A 18 -12.426 4.105 -1.979 1.00 0.00 C ATOM 288 CG LYS A 18 -11.114 3.768 -2.691 1.00 0.00 C ATOM 289 CD LYS A 18 -10.047 3.407 -1.647 1.00 0.00 C ATOM 290 CE LYS A 18 -9.649 4.661 -0.858 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.894 4.455 0.599 1.00 0.00 N ATOM 0 H LYS A 18 -13.207 3.121 -4.162 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.863 1.985 -1.728 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.894 4.972 -2.446 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.231 4.369 -0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.263 2.935 -3.378 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.782 4.618 -3.288 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.432 2.646 -0.968 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.172 2.983 -2.139 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.596 4.887 -1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.221 5.519 -1.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.620 5.312 1.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.903 4.261 0.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.329 3.649 0.935 1.00 0.00 H new ATOM 305 N LYS A 19 -15.402 4.056 -1.530 1.00 0.00 N ATOM 306 CA LYS A 19 -16.570 4.356 -0.687 1.00 0.00 C ATOM 307 C LYS A 19 -17.531 3.172 -0.686 1.00 0.00 C ATOM 308 O LYS A 19 -18.076 2.808 0.341 1.00 0.00 O ATOM 309 CB LYS A 19 -17.294 5.584 -1.268 1.00 0.00 C ATOM 310 CG LYS A 19 -16.935 6.833 -0.448 1.00 0.00 C ATOM 311 CD LYS A 19 -15.447 7.149 -0.629 1.00 0.00 C ATOM 312 CE LYS A 19 -15.100 8.410 0.165 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.213 8.154 1.628 1.00 0.00 N ATOM 0 H LYS A 19 -15.335 4.586 -2.399 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.241 4.552 0.333 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.009 5.727 -2.310 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.372 5.424 -1.252 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.540 7.680 -0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.157 6.666 0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.841 6.311 -0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.220 7.296 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.087 8.731 -0.077 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.769 9.222 -0.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.725 8.909 2.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.216 8.137 1.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.777 7.238 1.855 1.00 0.00 H new ATOM 327 N HIS A 20 -17.699 2.571 -1.835 1.00 0.00 N ATOM 328 CA HIS A 20 -18.617 1.415 -1.920 1.00 0.00 C ATOM 329 C HIS A 20 -18.175 0.301 -0.984 1.00 0.00 C ATOM 330 O HIS A 20 -18.952 -0.184 -0.185 1.00 0.00 O ATOM 331 CB HIS A 20 -18.601 0.869 -3.353 1.00 0.00 C ATOM 332 CG HIS A 20 -19.439 -0.391 -3.401 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.588 -0.503 -3.943 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.165 -1.625 -2.860 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.051 -1.684 -3.783 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.202 -2.422 -3.108 1.00 0.00 N ATOM 0 H HIS A 20 -17.241 2.834 -2.708 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.616 1.747 -1.637 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -18.996 1.612 -4.045 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.579 0.655 -3.665 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.072 0.247 -4.437 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.266 -1.899 -2.327 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.007 -2.026 -4.152 1.00 0.00 H new ATOM 344 N ILE A 21 -16.930 -0.092 -1.093 1.00 0.00 N ATOM 345 CA ILE A 21 -16.447 -1.177 -0.204 1.00 0.00 C ATOM 346 C ILE A 21 -16.660 -0.790 1.258 1.00 0.00 C ATOM 347 O ILE A 21 -16.912 -1.633 2.097 1.00 0.00 O ATOM 348 CB ILE A 21 -14.944 -1.443 -0.479 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.619 -2.916 -0.226 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.078 -0.612 0.485 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.335 -3.799 -1.258 1.00 0.00 C ATOM 0 H ILE A 21 -16.244 0.286 -1.747 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.011 -2.087 -0.406 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.737 -1.174 -1.515 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.542 -3.074 -0.285 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.928 -3.197 0.781 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.024 -0.805 0.285 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.287 0.448 0.340 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.309 -0.890 1.513 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.097 -4.846 -1.069 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.412 -3.652 -1.178 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -15.005 -3.527 -2.261 1.00 0.00 H new ATOM 363 N ARG A 22 -16.583 0.488 1.533 1.00 0.00 N ATOM 364 CA ARG A 22 -16.779 0.943 2.929 1.00 0.00 C ATOM 365 C ARG A 22 -18.251 0.910 3.292 1.00 0.00 C ATOM 366 O ARG A 22 -18.604 0.955 4.444 1.00 0.00 O ATOM 367 CB ARG A 22 -16.269 2.387 3.049 1.00 0.00 C ATOM 368 CG ARG A 22 -14.744 2.371 3.186 1.00 0.00 C ATOM 369 CD ARG A 22 -14.238 3.809 3.319 1.00 0.00 C ATOM 370 NE ARG A 22 -12.788 3.784 3.666 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.129 4.908 3.753 1.00 0.00 C ATOM 372 NH1 ARG A 22 -11.940 5.614 2.670 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.679 5.288 4.916 1.00 0.00 N ATOM 0 H ARG A 22 -16.394 1.225 0.853 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.233 0.284 3.603 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.561 2.963 2.171 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.719 2.874 3.914 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.451 1.787 4.059 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.293 1.893 2.316 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.392 4.350 2.385 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.800 4.336 4.090 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.315 2.896 3.834 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.305 5.285 1.776 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.428 6.495 2.718 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.844 4.710 5.740 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.162 6.163 5.002 1.00 0.00 H new ATOM 387 N THR A 23 -19.089 0.831 2.298 1.00 0.00 N ATOM 388 CA THR A 23 -20.540 0.794 2.588 1.00 0.00 C ATOM 389 C THR A 23 -20.929 -0.543 3.214 1.00 0.00 C ATOM 390 O THR A 23 -21.956 -0.651 3.855 1.00 0.00 O ATOM 391 CB THR A 23 -21.307 0.974 1.277 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.579 1.943 0.547 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.667 1.636 1.536 1.00 0.00 C ATOM 0 H THR A 23 -18.833 0.791 1.311 1.00 0.00 H new ATOM 0 HA THR A 23 -20.784 1.593 3.289 1.00 0.00 H new ATOM 0 HB THR A 23 -21.432 0.010 0.785 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.157 2.338 -0.139 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.199 1.756 0.592 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.255 1.009 2.207 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.515 2.613 1.994 1.00 0.00 H new ATOM 401 N HIS A 24 -20.104 -1.543 3.019 1.00 0.00 N ATOM 402 CA HIS A 24 -20.430 -2.868 3.608 1.00 0.00 C ATOM 403 C HIS A 24 -20.123 -2.858 5.097 1.00 0.00 C ATOM 404 O HIS A 24 -20.102 -3.888 5.741 1.00 0.00 O ATOM 405 CB HIS A 24 -19.557 -3.943 2.938 1.00 0.00 C ATOM 406 CG HIS A 24 -20.133 -4.301 1.567 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.119 -5.093 1.355 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.716 -3.902 0.312 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.341 -5.215 0.099 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.496 -4.495 -0.587 1.00 0.00 N ATOM 0 H HIS A 24 -19.235 -1.497 2.486 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.487 -3.081 3.450 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.536 -3.578 2.829 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.513 -4.832 3.567 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.654 -5.562 2.086 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.900 -3.227 0.099 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.119 -5.828 -0.332 1.00 0.00 H new ATOM 418 N THR A 25 -19.888 -1.683 5.614 1.00 0.00 N ATOM 419 CA THR A 25 -19.578 -1.562 7.050 1.00 0.00 C ATOM 420 C THR A 25 -20.851 -1.309 7.839 1.00 0.00 C ATOM 421 O THR A 25 -21.683 -2.182 7.991 1.00 0.00 O ATOM 422 CB THR A 25 -18.653 -0.352 7.215 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.339 0.718 6.616 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.373 -0.513 6.378 1.00 0.00 C ATOM 0 H THR A 25 -19.899 -0.805 5.095 1.00 0.00 H new ATOM 0 HA THR A 25 -19.112 -2.478 7.414 1.00 0.00 H new ATOM 0 HB THR A 25 -18.400 -0.222 8.267 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.843 1.024 5.828 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.736 0.361 6.515 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.838 -1.406 6.700 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.637 -0.608 5.325 1.00 0.00 H new ATOM 432 N ASP A 26 -20.969 -0.116 8.326 1.00 0.00 N ATOM 433 CA ASP A 26 -22.163 0.251 9.110 1.00 0.00 C ATOM 434 C ASP A 26 -22.423 1.728 8.930 1.00 0.00 C ATOM 435 O ASP A 26 -22.929 2.399 9.808 1.00 0.00 O ATOM 436 CB ASP A 26 -21.895 -0.043 10.593 1.00 0.00 C ATOM 437 CG ASP A 26 -21.617 -1.538 10.768 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.594 -2.262 10.865 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.444 -1.871 10.795 1.00 0.00 O ATOM 0 H ASP A 26 -20.281 0.628 8.212 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.028 -0.321 8.774 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.044 0.541 10.944 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.754 0.252 11.196 1.00 0.00 H new ATOM 444 N VAL A 27 -22.059 2.200 7.776 1.00 0.00 N ATOM 445 CA VAL A 27 -22.252 3.633 7.466 1.00 0.00 C ATOM 446 C VAL A 27 -23.551 3.874 6.686 1.00 0.00 C ATOM 447 O VAL A 27 -23.570 4.586 5.705 1.00 0.00 O ATOM 448 CB VAL A 27 -21.044 4.085 6.629 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.934 3.213 5.373 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.215 5.553 6.225 1.00 0.00 C ATOM 0 H VAL A 27 -21.633 1.649 7.031 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.328 4.202 8.392 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.135 3.980 7.222 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.077 3.535 4.781 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.803 2.171 5.664 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.843 3.313 4.780 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.357 5.870 5.632 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.125 5.664 5.635 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.285 6.171 7.120 1.00 0.00 H new ATOM 460 N ARG A 28 -24.608 3.266 7.152 1.00 0.00 N ATOM 461 CA ARG A 28 -25.934 3.421 6.484 1.00 0.00 C ATOM 462 C ARG A 28 -26.935 4.096 7.455 1.00 0.00 C ATOM 463 O ARG A 28 -27.670 3.418 8.140 1.00 0.00 O ATOM 464 CB ARG A 28 -26.468 2.017 6.159 1.00 0.00 C ATOM 465 CG ARG A 28 -25.779 1.484 4.898 1.00 0.00 C ATOM 466 CD ARG A 28 -26.250 0.051 4.630 1.00 0.00 C ATOM 467 NE ARG A 28 -25.057 -0.832 4.487 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.923 -1.861 5.277 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.464 -2.998 4.931 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.251 -1.721 6.388 1.00 0.00 N ATOM 0 H ARG A 28 -24.610 2.663 7.975 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.824 4.027 5.585 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.285 1.344 6.997 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.547 2.053 6.008 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.013 2.121 4.045 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.697 1.505 5.025 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.881 -0.297 5.448 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.855 0.017 3.724 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.352 -0.633 3.777 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.981 -3.071 4.055 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.369 -3.813 5.537 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.841 -0.818 6.626 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.136 -2.515 7.018 1.00 0.00 H new ATOM 484 N PRO A 29 -26.942 5.426 7.509 1.00 0.00 N ATOM 485 CA PRO A 29 -27.858 6.150 8.405 1.00 0.00 C ATOM 486 C PRO A 29 -29.333 5.935 8.049 1.00 0.00 C ATOM 487 O PRO A 29 -30.195 6.052 8.898 1.00 0.00 O ATOM 488 CB PRO A 29 -27.495 7.638 8.227 1.00 0.00 C ATOM 489 CG PRO A 29 -26.312 7.714 7.222 1.00 0.00 C ATOM 490 CD PRO A 29 -26.045 6.287 6.717 1.00 0.00 C ATOM 0 HA PRO A 29 -27.746 5.794 9.429 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.352 8.199 7.854 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.215 8.081 9.183 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.556 8.376 6.391 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.424 8.123 7.705 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.255 6.200 5.651 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.001 6.007 6.860 1.00 0.00 H new ATOM 498 N TYR A 30 -29.605 5.630 6.811 1.00 0.00 N ATOM 499 CA TYR A 30 -31.025 5.412 6.417 1.00 0.00 C ATOM 500 C TYR A 30 -31.527 4.054 6.907 1.00 0.00 C ATOM 501 O TYR A 30 -31.364 3.056 6.239 1.00 0.00 O ATOM 502 CB TYR A 30 -31.117 5.457 4.883 1.00 0.00 C ATOM 503 CG TYR A 30 -30.677 6.839 4.391 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.447 7.954 4.655 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.505 6.990 3.676 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.051 9.200 4.213 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.110 8.237 3.234 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.881 9.351 3.499 1.00 0.00 C ATOM 509 OH TYR A 30 -29.485 10.597 3.056 1.00 0.00 O ATOM 0 H TYR A 30 -28.918 5.523 6.065 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.642 6.190 6.867 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.484 4.684 4.446 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.138 5.252 4.562 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.367 7.850 5.212 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.893 6.126 3.461 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.662 10.064 4.428 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.191 8.342 2.677 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.637 10.518 2.572 1.00 0.00 H new ATOM 519 N HIS A 31 -32.136 4.050 8.071 1.00 0.00 N ATOM 520 CA HIS A 31 -32.660 2.770 8.634 1.00 0.00 C ATOM 521 C HIS A 31 -34.180 2.691 8.500 1.00 0.00 C ATOM 522 O HIS A 31 -34.878 3.633 8.816 1.00 0.00 O ATOM 523 CB HIS A 31 -32.311 2.723 10.131 1.00 0.00 C ATOM 524 CG HIS A 31 -30.793 2.762 10.307 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.028 1.785 10.148 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.971 3.814 10.667 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.817 2.104 10.367 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.685 3.383 10.706 1.00 0.00 N ATOM 0 H HIS A 31 -32.291 4.875 8.650 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.213 1.939 8.088 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.769 3.567 10.648 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.716 1.816 10.580 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.300 4.820 10.883 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.990 1.415 10.287 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.839 3.904 10.935 1.00 0.00 H new ATOM 536 N CYS A 32 -34.671 1.566 8.034 1.00 0.00 N ATOM 537 CA CYS A 32 -36.138 1.434 7.886 1.00 0.00 C ATOM 538 C CYS A 32 -36.831 1.769 9.201 1.00 0.00 C ATOM 539 O CYS A 32 -36.249 1.638 10.259 1.00 0.00 O ATOM 540 CB CYS A 32 -36.480 -0.023 7.523 1.00 0.00 C ATOM 541 SG CYS A 32 -38.145 -0.595 7.973 1.00 0.00 S ATOM 0 H CYS A 32 -34.123 0.752 7.757 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.475 2.117 7.106 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.355 -0.146 6.447 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.752 -0.676 8.005 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.657 -1.263 6.982 1.00 0.00 H new ATOM 546 N THR A 33 -38.058 2.195 9.116 1.00 0.00 N ATOM 547 CA THR A 33 -38.789 2.538 10.359 1.00 0.00 C ATOM 548 C THR A 33 -39.452 1.292 10.942 1.00 0.00 C ATOM 549 O THR A 33 -40.416 1.377 11.675 1.00 0.00 O ATOM 550 CB THR A 33 -39.866 3.574 10.019 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.158 4.755 9.696 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.685 3.948 11.264 1.00 0.00 C ATOM 0 H THR A 33 -38.580 2.319 8.248 1.00 0.00 H new ATOM 0 HA THR A 33 -38.092 2.940 11.094 1.00 0.00 H new ATOM 0 HB THR A 33 -40.518 3.183 9.238 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.793 5.464 9.465 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.442 4.685 10.994 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.171 3.057 11.661 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.024 4.368 12.022 1.00 0.00 H new ATOM 560 N TYR A 34 -38.912 0.152 10.597 1.00 0.00 N ATOM 561 CA TYR A 34 -39.481 -1.120 11.112 1.00 0.00 C ATOM 562 C TYR A 34 -38.403 -2.204 11.167 1.00 0.00 C ATOM 563 O TYR A 34 -37.964 -2.593 12.231 1.00 0.00 O ATOM 564 CB TYR A 34 -40.600 -1.578 10.160 1.00 0.00 C ATOM 565 CG TYR A 34 -41.616 -0.444 9.973 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.445 0.498 8.979 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.726 -0.356 10.789 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.367 1.508 8.802 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.648 0.657 10.611 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.475 1.595 9.617 1.00 0.00 C ATOM 571 OH TYR A 34 -44.395 2.608 9.440 1.00 0.00 O ATOM 0 H TYR A 34 -38.104 0.051 9.983 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.871 -0.958 12.117 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.177 -1.863 9.197 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.096 -2.461 10.564 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.581 0.444 8.334 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.875 -1.085 11.572 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.220 2.237 8.019 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.512 0.714 11.257 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.113 2.517 10.101 1.00 0.00 H new ATOM 581 N CYS A 35 -37.999 -2.667 10.016 1.00 0.00 N ATOM 582 CA CYS A 35 -36.952 -3.725 9.971 1.00 0.00 C ATOM 583 C CYS A 35 -35.664 -3.255 10.631 1.00 0.00 C ATOM 584 O CYS A 35 -35.663 -2.327 11.418 1.00 0.00 O ATOM 585 CB CYS A 35 -36.625 -4.032 8.500 1.00 0.00 C ATOM 586 SG CYS A 35 -37.994 -4.355 7.378 1.00 0.00 S ATOM 0 H CYS A 35 -38.347 -2.359 9.108 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.332 -4.601 10.497 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.059 -3.190 8.102 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.965 -4.899 8.479 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.844 -3.373 7.436 1.00 0.00 H new ATOM 591 N ASN A 36 -34.591 -3.920 10.288 1.00 0.00 N ATOM 592 CA ASN A 36 -33.269 -3.564 10.856 1.00 0.00 C ATOM 593 C ASN A 36 -32.289 -3.293 9.723 1.00 0.00 C ATOM 594 O ASN A 36 -31.122 -3.041 9.948 1.00 0.00 O ATOM 595 CB ASN A 36 -32.757 -4.754 11.681 1.00 0.00 C ATOM 596 CG ASN A 36 -31.338 -4.458 12.173 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.100 -3.490 12.866 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.369 -5.266 11.837 1.00 0.00 N ATOM 0 H ASN A 36 -34.581 -4.701 9.632 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.359 -2.676 11.482 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.418 -4.934 12.529 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.762 -5.660 11.075 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.418 -5.082 12.157 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.563 -6.081 11.255 1.00 0.00 H new ATOM 605 N PHE A 37 -32.794 -3.352 8.516 1.00 0.00 N ATOM 606 CA PHE A 37 -31.926 -3.104 7.342 1.00 0.00 C ATOM 607 C PHE A 37 -31.679 -1.616 7.175 1.00 0.00 C ATOM 608 O PHE A 37 -32.466 -0.806 7.624 1.00 0.00 O ATOM 609 CB PHE A 37 -32.644 -3.631 6.093 1.00 0.00 C ATOM 610 CG PHE A 37 -31.607 -4.011 5.037 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.886 -5.186 5.150 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.376 -3.183 3.955 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.949 -5.525 4.196 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.439 -3.523 3.001 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.726 -4.694 3.122 1.00 0.00 C ATOM 0 H PHE A 37 -33.769 -3.561 8.301 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.970 -3.608 7.483 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.254 -4.497 6.349 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.319 -2.871 5.700 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.058 -5.842 5.990 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.933 -2.263 3.855 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.390 -6.444 4.292 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.265 -2.870 2.159 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.993 -4.960 2.375 1.00 0.00 H new ATOM 625 N SER A 38 -30.591 -1.277 6.534 1.00 0.00 N ATOM 626 CA SER A 38 -30.290 0.152 6.336 1.00 0.00 C ATOM 627 C SER A 38 -29.656 0.388 4.976 1.00 0.00 C ATOM 628 O SER A 38 -29.024 -0.491 4.422 1.00 0.00 O ATOM 629 CB SER A 38 -29.314 0.586 7.430 1.00 0.00 C ATOM 630 OG SER A 38 -29.392 2.002 7.418 1.00 0.00 O ATOM 0 H SER A 38 -29.909 -1.929 6.146 1.00 0.00 H new ATOM 0 HA SER A 38 -31.214 0.728 6.385 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.596 0.179 8.401 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.301 0.240 7.222 1.00 0.00 H new ATOM 0 HG SER A 38 -28.569 2.378 7.795 1.00 0.00 H new ATOM 636 N PHE A 39 -29.843 1.579 4.466 1.00 0.00 N ATOM 637 CA PHE A 39 -29.270 1.920 3.142 1.00 0.00 C ATOM 638 C PHE A 39 -28.304 3.092 3.249 1.00 0.00 C ATOM 639 O PHE A 39 -28.316 3.829 4.213 1.00 0.00 O ATOM 640 CB PHE A 39 -30.434 2.304 2.225 1.00 0.00 C ATOM 641 CG PHE A 39 -31.580 1.315 2.454 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.430 1.465 3.537 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.766 0.243 1.598 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.444 0.557 3.761 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.782 -0.663 1.826 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.620 -0.506 2.907 1.00 0.00 C ATOM 0 H PHE A 39 -30.370 2.328 4.916 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.717 1.067 2.749 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.764 3.321 2.437 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.118 2.282 1.182 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.298 2.299 4.211 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.113 0.115 0.748 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.101 0.681 4.609 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.920 -1.497 1.154 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.414 -1.216 3.084 1.00 0.00 H new ATOM 656 N LYS A 40 -27.478 3.234 2.256 1.00 0.00 N ATOM 657 CA LYS A 40 -26.498 4.342 2.266 1.00 0.00 C ATOM 658 C LYS A 40 -27.069 5.585 1.587 1.00 0.00 C ATOM 659 O LYS A 40 -26.550 6.670 1.747 1.00 0.00 O ATOM 660 CB LYS A 40 -25.262 3.853 1.491 1.00 0.00 C ATOM 661 CG LYS A 40 -24.242 4.991 1.307 1.00 0.00 C ATOM 662 CD LYS A 40 -23.861 5.561 2.673 1.00 0.00 C ATOM 663 CE LYS A 40 -22.525 6.298 2.550 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.527 7.184 1.353 1.00 0.00 N ATOM 0 H LYS A 40 -27.441 2.628 1.437 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.248 4.614 3.292 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.797 3.025 2.026 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.567 3.471 0.516 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.354 4.619 0.796 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.665 5.775 0.679 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.635 6.242 3.026 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.783 4.759 3.407 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.345 6.890 3.448 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.711 5.577 2.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.779 7.900 1.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.353 6.615 0.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.450 7.656 1.272 1.00 0.00 H new ATOM 678 N THR A 41 -28.136 5.402 0.846 1.00 0.00 N ATOM 679 CA THR A 41 -28.754 6.563 0.147 1.00 0.00 C ATOM 680 C THR A 41 -30.248 6.645 0.417 1.00 0.00 C ATOM 681 O THR A 41 -30.881 5.664 0.752 1.00 0.00 O ATOM 682 CB THR A 41 -28.542 6.383 -1.355 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.463 5.381 -1.743 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.162 5.773 -1.641 1.00 0.00 C ATOM 0 H THR A 41 -28.599 4.505 0.698 1.00 0.00 H new ATOM 0 HA THR A 41 -28.288 7.478 0.512 1.00 0.00 H new ATOM 0 HB THR A 41 -28.648 7.342 -1.863 1.00 0.00 H new ATOM 0 HG1 THR A 41 -28.998 4.522 -1.821 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.033 5.654 -2.717 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.385 6.432 -1.253 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.087 4.799 -1.156 1.00 0.00 H new ATOM 692 N LYS A 42 -30.783 7.825 0.260 1.00 0.00 N ATOM 693 CA LYS A 42 -32.226 8.009 0.497 1.00 0.00 C ATOM 694 C LYS A 42 -33.035 7.374 -0.628 1.00 0.00 C ATOM 695 O LYS A 42 -34.199 7.067 -0.462 1.00 0.00 O ATOM 696 CB LYS A 42 -32.515 9.523 0.541 1.00 0.00 C ATOM 697 CG LYS A 42 -34.005 9.766 0.830 1.00 0.00 C ATOM 698 CD LYS A 42 -34.373 9.135 2.175 1.00 0.00 C ATOM 699 CE LYS A 42 -35.510 9.934 2.813 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.081 9.193 3.972 1.00 0.00 N ATOM 0 H LYS A 42 -30.276 8.664 -0.022 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.508 7.534 1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.905 9.996 1.311 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.241 9.982 -0.409 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.213 10.836 0.849 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.615 9.337 0.036 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.677 8.098 2.032 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.505 9.125 2.835 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.140 10.905 3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.289 10.122 2.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -36.852 9.749 4.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.452 8.276 3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.339 9.035 4.683 1.00 0.00 H new ATOM 714 N GLY A 43 -32.402 7.189 -1.754 1.00 0.00 N ATOM 715 CA GLY A 43 -33.123 6.574 -2.904 1.00 0.00 C ATOM 716 C GLY A 43 -33.558 5.152 -2.552 1.00 0.00 C ATOM 717 O GLY A 43 -34.734 4.870 -2.426 1.00 0.00 O ATOM 0 H GLY A 43 -31.427 7.434 -1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.995 7.176 -3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.477 6.558 -3.782 1.00 0.00 H new ATOM 721 N ASN A 44 -32.598 4.282 -2.397 1.00 0.00 N ATOM 722 CA ASN A 44 -32.931 2.881 -2.055 1.00 0.00 C ATOM 723 C ASN A 44 -33.956 2.828 -0.928 1.00 0.00 C ATOM 724 O ASN A 44 -34.907 2.073 -0.986 1.00 0.00 O ATOM 725 CB ASN A 44 -31.648 2.181 -1.587 1.00 0.00 C ATOM 726 CG ASN A 44 -30.719 1.975 -2.783 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.392 0.862 -3.147 1.00 0.00 O ATOM 728 ND2 ASN A 44 -30.270 3.019 -3.425 1.00 0.00 N ATOM 0 H ASN A 44 -31.603 4.485 -2.493 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.350 2.389 -2.933 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.150 2.781 -0.825 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.890 1.221 -1.130 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.650 2.898 -4.226 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -30.539 3.956 -3.126 1.00 0.00 H new ATOM 735 N LEU A 45 -33.744 3.631 0.079 1.00 0.00 N ATOM 736 CA LEU A 45 -34.697 3.639 1.217 1.00 0.00 C ATOM 737 C LEU A 45 -36.130 3.729 0.704 1.00 0.00 C ATOM 738 O LEU A 45 -36.973 2.931 1.067 1.00 0.00 O ATOM 739 CB LEU A 45 -34.373 4.871 2.102 1.00 0.00 C ATOM 740 CG LEU A 45 -35.399 5.023 3.265 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.741 5.614 2.752 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.645 3.655 3.933 1.00 0.00 C ATOM 0 H LEU A 45 -32.958 4.276 0.160 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.601 2.720 1.794 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.368 4.772 2.512 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.379 5.772 1.489 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.982 5.713 3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.438 5.709 3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.562 6.596 2.314 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.165 4.952 1.997 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.363 3.770 4.745 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -36.040 2.956 3.196 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.706 3.270 4.331 1.00 0.00 H new ATOM 754 N THR A 46 -36.383 4.696 -0.134 1.00 0.00 N ATOM 755 CA THR A 46 -37.756 4.844 -0.675 1.00 0.00 C ATOM 756 C THR A 46 -38.194 3.560 -1.366 1.00 0.00 C ATOM 757 O THR A 46 -39.346 3.178 -1.305 1.00 0.00 O ATOM 758 CB THR A 46 -37.752 5.978 -1.703 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.694 7.171 -0.945 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.096 6.052 -2.441 1.00 0.00 C ATOM 0 H THR A 46 -35.704 5.382 -0.463 1.00 0.00 H new ATOM 0 HA THR A 46 -38.444 5.061 0.142 1.00 0.00 H new ATOM 0 HB THR A 46 -36.936 5.831 -2.411 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.687 7.942 -1.549 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.069 6.865 -3.166 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.279 5.110 -2.959 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.896 6.233 -1.723 1.00 0.00 H new ATOM 768 N LYS A 47 -37.262 2.917 -2.011 1.00 0.00 N ATOM 769 CA LYS A 47 -37.596 1.655 -2.713 1.00 0.00 C ATOM 770 C LYS A 47 -38.107 0.611 -1.727 1.00 0.00 C ATOM 771 O LYS A 47 -38.962 -0.189 -2.053 1.00 0.00 O ATOM 772 CB LYS A 47 -36.321 1.124 -3.382 1.00 0.00 C ATOM 773 CG LYS A 47 -36.705 0.293 -4.608 1.00 0.00 C ATOM 774 CD LYS A 47 -35.458 -0.412 -5.146 1.00 0.00 C ATOM 775 CE LYS A 47 -35.824 -1.174 -6.420 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.589 -0.322 -7.620 1.00 0.00 N ATOM 0 H LYS A 47 -36.288 3.212 -2.081 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.374 1.849 -3.452 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.678 1.953 -3.677 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.753 0.515 -2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.466 -0.440 -4.342 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.136 0.934 -5.377 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.675 0.317 -5.356 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.062 -1.099 -4.398 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.229 -2.085 -6.490 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.870 -1.479 -6.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.842 -0.853 -8.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.175 0.535 -7.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.585 -0.052 -7.663 1.00 0.00 H new ATOM 790 N HIS A 48 -37.573 0.636 -0.535 1.00 0.00 N ATOM 791 CA HIS A 48 -38.019 -0.349 0.482 1.00 0.00 C ATOM 792 C HIS A 48 -39.412 -0.003 0.993 1.00 0.00 C ATOM 793 O HIS A 48 -40.186 -0.875 1.334 1.00 0.00 O ATOM 794 CB HIS A 48 -37.036 -0.312 1.661 1.00 0.00 C ATOM 795 CG HIS A 48 -37.549 -1.227 2.777 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.802 -2.472 2.644 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.827 -0.939 4.110 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.201 -2.982 3.746 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.237 -2.073 4.694 1.00 0.00 N ATOM 0 H HIS A 48 -36.854 1.291 -0.227 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.048 -1.340 0.029 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -36.047 -0.636 1.335 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.932 0.708 2.031 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.699 -2.991 1.772 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.730 0.025 4.588 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.472 -4.019 3.880 1.00 0.00 H new ATOM 807 N MET A 49 -39.706 1.269 1.037 1.00 0.00 N ATOM 808 CA MET A 49 -41.044 1.691 1.524 1.00 0.00 C ATOM 809 C MET A 49 -42.064 1.667 0.391 1.00 0.00 C ATOM 810 O MET A 49 -43.256 1.695 0.624 1.00 0.00 O ATOM 811 CB MET A 49 -40.935 3.126 2.060 1.00 0.00 C ATOM 812 CG MET A 49 -39.969 3.146 3.246 1.00 0.00 C ATOM 813 SD MET A 49 -39.722 4.728 4.092 1.00 0.00 S ATOM 814 CE MET A 49 -40.924 4.467 5.419 1.00 0.00 C ATOM 0 H MET A 49 -39.081 2.026 0.759 1.00 0.00 H new ATOM 0 HA MET A 49 -41.372 1.005 2.305 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.581 3.794 1.275 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.916 3.488 2.368 1.00 0.00 H new ATOM 0 HG2 MET A 49 -40.322 2.423 3.981 1.00 0.00 H new ATOM 0 HG3 MET A 49 -38.998 2.796 2.896 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.938 5.338 6.074 1.00 0.00 H new ATOM 0 HE2 MET A 49 -41.915 4.321 4.989 1.00 0.00 H new ATOM 0 HE3 MET A 49 -40.645 3.585 5.995 1.00 0.00 H new ATOM 824 N LYS A 50 -41.577 1.617 -0.821 1.00 0.00 N ATOM 825 CA LYS A 50 -42.505 1.591 -1.979 1.00 0.00 C ATOM 826 C LYS A 50 -43.238 0.257 -2.058 1.00 0.00 C ATOM 827 O LYS A 50 -44.453 0.212 -2.072 1.00 0.00 O ATOM 828 CB LYS A 50 -41.684 1.778 -3.263 1.00 0.00 C ATOM 829 CG LYS A 50 -42.637 2.033 -4.434 1.00 0.00 C ATOM 830 CD LYS A 50 -41.820 2.282 -5.708 1.00 0.00 C ATOM 831 CE LYS A 50 -41.011 1.026 -6.056 1.00 0.00 C ATOM 832 NZ LYS A 50 -39.638 1.114 -5.484 1.00 0.00 N ATOM 0 H LYS A 50 -40.584 1.593 -1.054 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.240 2.387 -1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.995 2.615 -3.150 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.080 0.891 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.297 1.177 -4.573 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.271 2.894 -4.221 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.484 2.539 -6.533 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.150 3.129 -5.562 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -41.517 0.142 -5.668 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -40.954 0.912 -7.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -38.943 0.834 -6.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -39.450 2.091 -5.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -39.562 0.478 -4.665 1.00 0.00 H new ATOM 846 N SER A 51 -42.487 -0.809 -2.108 1.00 0.00 N ATOM 847 CA SER A 51 -43.123 -2.148 -2.186 1.00 0.00 C ATOM 848 C SER A 51 -44.182 -2.305 -1.102 1.00 0.00 C ATOM 849 O SER A 51 -44.413 -1.404 -0.322 1.00 0.00 O ATOM 850 CB SER A 51 -42.037 -3.213 -1.971 1.00 0.00 C ATOM 851 OG SER A 51 -42.754 -4.439 -1.943 1.00 0.00 O ATOM 0 H SER A 51 -41.467 -0.808 -2.098 1.00 0.00 H new ATOM 0 HA SER A 51 -43.598 -2.262 -3.161 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.301 -3.200 -2.775 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.495 -3.047 -1.040 1.00 0.00 H new ATOM 0 HG SER A 51 -42.128 -5.181 -1.810 1.00 0.00 H new ATOM 857 N LYS A 52 -44.809 -3.450 -1.074 1.00 0.00 N ATOM 858 CA LYS A 52 -45.854 -3.679 -0.047 1.00 0.00 C ATOM 859 C LYS A 52 -45.220 -3.914 1.318 1.00 0.00 C ATOM 860 O LYS A 52 -45.711 -4.697 2.107 1.00 0.00 O ATOM 861 CB LYS A 52 -46.663 -4.925 -0.444 1.00 0.00 C ATOM 862 CG LYS A 52 -45.708 -6.101 -0.672 1.00 0.00 C ATOM 863 CD LYS A 52 -46.525 -7.353 -0.995 1.00 0.00 C ATOM 864 CE LYS A 52 -45.608 -8.401 -1.632 1.00 0.00 C ATOM 865 NZ LYS A 52 -44.487 -8.742 -0.711 1.00 0.00 N ATOM 0 H LYS A 52 -44.642 -4.227 -1.713 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.498 -2.802 0.012 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.380 -5.171 0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.236 -4.727 -1.350 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -45.024 -5.877 -1.490 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -45.099 -6.268 0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -46.977 -7.751 -0.087 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -47.341 -7.105 -1.674 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -46.180 -9.299 -1.867 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -45.211 -8.021 -2.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -44.016 -9.608 -1.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -43.802 -7.960 -0.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -44.860 -8.896 0.248 1.00 0.00 H new ATOM 879 N ALA A 53 -44.138 -3.231 1.570 1.00 0.00 N ATOM 880 CA ALA A 53 -43.456 -3.400 2.875 1.00 0.00 C ATOM 881 C ALA A 53 -44.362 -2.969 4.021 1.00 0.00 C ATOM 882 O ALA A 53 -45.386 -3.576 4.267 1.00 0.00 O ATOM 883 CB ALA A 53 -42.199 -2.516 2.880 1.00 0.00 C ATOM 0 H ALA A 53 -43.701 -2.567 0.930 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.200 -4.451 3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.681 -2.625 3.833 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.537 -2.821 2.070 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.487 -1.474 2.741 1.00 0.00 H new ATOM 889 N HIS A 54 -43.971 -1.928 4.702 1.00 0.00 N ATOM 890 CA HIS A 54 -44.795 -1.450 5.830 1.00 0.00 C ATOM 891 C HIS A 54 -44.575 0.033 6.095 1.00 0.00 C ATOM 892 O HIS A 54 -43.698 0.405 6.846 1.00 0.00 O ATOM 893 CB HIS A 54 -44.395 -2.240 7.073 1.00 0.00 C ATOM 894 CG HIS A 54 -42.927 -2.670 6.962 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.527 -3.880 7.014 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.765 -1.909 6.811 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.259 -3.951 6.916 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.730 -2.760 6.785 1.00 0.00 N ATOM 0 H HIS A 54 -43.120 -1.395 4.522 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.847 -1.595 5.585 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.539 -1.630 7.965 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -45.034 -3.117 7.180 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.143 -4.686 7.120 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.711 -0.833 6.730 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.695 -4.872 6.938 1.00 0.00 H new ATOM 906 N SER A 55 -45.381 0.848 5.469 1.00 0.00 N ATOM 907 CA SER A 55 -45.248 2.318 5.663 1.00 0.00 C ATOM 908 C SER A 55 -46.611 2.958 5.919 1.00 0.00 C ATOM 909 O SER A 55 -46.694 4.087 6.360 1.00 0.00 O ATOM 910 CB SER A 55 -44.652 2.922 4.384 1.00 0.00 C ATOM 911 OG SER A 55 -44.820 4.322 4.548 1.00 0.00 O ATOM 0 H SER A 55 -46.124 0.559 4.833 1.00 0.00 H new ATOM 0 HA SER A 55 -44.606 2.507 6.524 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.601 2.658 4.271 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.169 2.560 3.495 1.00 0.00 H new ATOM 0 HG SER A 55 -44.460 4.789 3.765 1.00 0.00 H new