USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 483 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 17 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 32 HIS : no HE2:sc= -3.47! C(o=-3.5!,f=-4.6!) USER MOD Single : A 1 GLY N :NH3+ 175:sc= 0 (180deg=-0.0358) USER MOD Single : A 8 TYR OH : rot 120:sc= -0.0233 USER MOD Single : A 11 GLN : amide:sc= -2.44 K(o=-2.4,f=-5.4!) USER MOD Single : A 13 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.012) USER MOD Single : A 14 ASN : amide:sc= -0.332 X(o=-0.33,f=-0.29) USER MOD Single : A 18 HIS : no HD1:sc= -0.043 X(o=-0.043,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.859 K(o=-0.86,f=-0.1) USER MOD Single : A 31 LYS NZ :NH3+ -157:sc= -0.0609 (180deg=-0.347) USER MOD Single : A 36 SER OG : rot 180:sc=-0.00114 USER MOD Single : A 40 LYS NZ :NH3+ -166:sc= 0.0283 (180deg=0.0105) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -54:sc= 0.00844 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -0.0702 X(o=-0.07,f=-0.43) USER MOD Single : A 53 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.608) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc=-0.00321 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 HIS : no HD1:sc= -0.0893 K(o=-0.089,f=-0.67) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.384 -1.078 -1.890 1.00 65.20 N ATOM 2 CA GLY A 1 2.549 -0.130 -1.176 1.00 3.41 C ATOM 3 C GLY A 1 2.804 1.303 -1.601 1.00 71.31 C ATOM 4 O GLY A 1 2.856 2.205 -0.765 1.00 21.23 O ATOM 0 H1 GLY A 1 3.233 -2.032 -1.505 1.00 65.20 H new ATOM 0 H2 GLY A 1 3.135 -1.069 -2.900 1.00 65.20 H new ATOM 0 H3 GLY A 1 4.384 -0.814 -1.778 1.00 65.20 H new ATOM 0 HA2 GLY A 1 1.500 -0.375 -1.345 1.00 3.41 H new ATOM 0 HA3 GLY A 1 2.730 -0.226 -0.105 1.00 3.41 H new ATOM 8 N GLU A 2 2.965 1.512 -2.904 1.00 21.04 N ATOM 9 CA GLU A 2 3.218 2.845 -3.437 1.00 40.32 C ATOM 10 C GLU A 2 2.049 3.780 -3.143 1.00 54.04 C ATOM 11 O GLU A 2 0.892 3.361 -3.135 1.00 10.34 O ATOM 12 CB GLU A 2 3.462 2.777 -4.947 1.00 1.11 C ATOM 13 CG GLU A 2 2.291 2.206 -5.728 1.00 53.43 C ATOM 14 CD GLU A 2 2.702 1.663 -7.082 1.00 3.41 C ATOM 15 OE1 GLU A 2 3.503 2.330 -7.771 1.00 62.15 O ATOM 16 OE2 GLU A 2 2.222 0.572 -7.456 1.00 65.32 O1- ATOM 0 H GLU A 2 2.925 0.776 -3.609 1.00 21.04 H new ATOM 0 HA GLU A 2 4.109 3.240 -2.949 1.00 40.32 H new ATOM 0 HB2 GLU A 2 3.680 3.779 -5.317 1.00 1.11 H new ATOM 0 HB3 GLU A 2 4.346 2.168 -5.137 1.00 1.11 H new ATOM 0 HG2 GLU A 2 1.826 1.409 -5.147 1.00 53.43 H new ATOM 0 HG3 GLU A 2 1.538 2.982 -5.865 1.00 53.43 H new ATOM 23 N GLU A 3 2.360 5.050 -2.899 1.00 31.33 N ATOM 24 CA GLU A 3 1.336 6.044 -2.602 1.00 74.33 C ATOM 25 C GLU A 3 1.867 7.456 -2.829 1.00 15.31 C ATOM 26 O GLU A 3 2.913 7.831 -2.298 1.00 33.44 O ATOM 27 CB GLU A 3 0.852 5.894 -1.159 1.00 41.00 C ATOM 28 CG GLU A 3 1.976 5.904 -0.136 1.00 12.42 C ATOM 29 CD GLU A 3 1.508 5.502 1.249 1.00 3.15 C ATOM 30 OE1 GLU A 3 1.887 4.402 1.706 1.00 24.20 O ATOM 31 OE2 GLU A 3 0.763 6.284 1.874 1.00 64.54 O1- ATOM 0 H GLU A 3 3.313 5.414 -2.901 1.00 31.33 H new ATOM 0 HA GLU A 3 0.497 5.878 -3.278 1.00 74.33 H new ATOM 0 HB2 GLU A 3 0.158 6.703 -0.932 1.00 41.00 H new ATOM 0 HB3 GLU A 3 0.296 4.961 -1.066 1.00 41.00 H new ATOM 0 HG2 GLU A 3 2.764 5.224 -0.461 1.00 12.42 H new ATOM 0 HG3 GLU A 3 2.414 6.901 -0.092 1.00 12.42 H new ATOM 38 N VAL A 4 1.138 8.236 -3.621 1.00 5.35 N ATOM 39 CA VAL A 4 1.535 9.608 -3.919 1.00 45.52 C ATOM 40 C VAL A 4 0.335 10.547 -3.878 1.00 52.14 C ATOM 41 O VAL A 4 -0.814 10.104 -3.867 1.00 72.32 O ATOM 42 CB VAL A 4 2.207 9.711 -5.300 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.593 9.086 -5.267 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.342 9.053 -6.364 1.00 74.25 C ATOM 0 H VAL A 4 0.270 7.942 -4.068 1.00 5.35 H new ATOM 0 HA VAL A 4 2.251 9.904 -3.153 1.00 45.52 H new ATOM 0 HB VAL A 4 2.316 10.765 -5.554 1.00 42.22 H new ATOM 0 HG11 VAL A 4 4.053 9.168 -6.252 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.210 9.607 -4.534 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.512 8.035 -4.991 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.833 9.135 -7.334 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.199 8.001 -6.118 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.373 9.551 -6.404 1.00 74.25 H new ATOM 54 N ARG A 5 0.609 11.847 -3.855 1.00 24.13 N ATOM 55 CA ARG A 5 -0.448 12.851 -3.815 1.00 15.21 C ATOM 56 C ARG A 5 0.009 14.149 -4.472 1.00 32.42 C ATOM 57 O ARG A 5 1.207 14.386 -4.634 1.00 12.31 O ATOM 58 CB ARG A 5 -0.871 13.119 -2.368 1.00 13.41 C ATOM 59 CG ARG A 5 0.011 14.132 -1.655 1.00 5.20 C ATOM 60 CD ARG A 5 1.463 13.680 -1.620 1.00 11.11 C ATOM 61 NE ARG A 5 2.153 14.149 -0.421 1.00 23.40 N ATOM 62 CZ ARG A 5 3.474 14.252 -0.327 1.00 63.22 C ATOM 63 NH1 ARG A 5 4.243 13.922 -1.356 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 4.028 14.687 0.797 1.00 4.23 N ATOM 0 H ARG A 5 1.554 12.230 -3.863 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.303 12.465 -4.371 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.901 13.476 -2.359 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.854 12.181 -1.813 1.00 13.41 H new ATOM 0 HG2 ARG A 5 -0.059 15.096 -2.159 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.350 14.278 -0.637 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.505 12.592 -1.660 1.00 11.11 H new ATOM 0 HD3 ARG A 5 1.980 14.052 -2.505 1.00 11.11 H new ATOM 0 HE ARG A 5 1.590 14.412 0.388 1.00 23.40 H new ATOM 0 HH11 ARG A 5 3.820 13.588 -2.222 1.00 24.44 H new ATOM 0 HH12 ARG A 5 5.257 14.002 -1.281 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.440 14.943 1.590 1.00 4.23 H new ATOM 0 HH22 ARG A 5 5.042 14.766 0.868 1.00 4.23 H new ATOM 78 N ASP A 6 -0.951 14.986 -4.848 1.00 51.41 N ATOM 79 CA ASP A 6 -0.647 16.261 -5.487 1.00 61.20 C ATOM 80 C ASP A 6 -0.486 17.366 -4.448 1.00 34.20 C ATOM 81 O ASP A 6 -1.423 17.687 -3.719 1.00 22.31 O ATOM 82 CB ASP A 6 -1.750 16.635 -6.479 1.00 32.32 C ATOM 83 CG ASP A 6 -3.137 16.474 -5.890 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.739 17.497 -5.501 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.621 15.325 -5.814 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.947 14.805 -4.721 1.00 51.41 H new ATOM 0 HA ASP A 6 0.295 16.153 -6.025 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.612 17.668 -6.799 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.661 16.011 -7.368 1.00 32.32 H new ATOM 90 N ALA A 7 0.711 17.942 -4.384 1.00 44.54 N ATOM 91 CA ALA A 7 0.994 19.010 -3.435 1.00 31.34 C ATOM 92 C ALA A 7 2.111 19.915 -3.945 1.00 23.34 C ATOM 93 O ALA A 7 2.830 19.564 -4.880 1.00 10.40 O ATOM 94 CB ALA A 7 1.364 18.427 -2.078 1.00 73.55 C ATOM 0 H ALA A 7 1.499 17.686 -4.979 1.00 44.54 H new ATOM 0 HA ALA A 7 0.093 19.613 -3.326 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.573 19.237 -1.379 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.535 17.827 -1.702 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.249 17.799 -2.181 1.00 73.55 H new ATOM 100 N TYR A 8 2.249 21.082 -3.325 1.00 72.00 N ATOM 101 CA TYR A 8 3.275 22.040 -3.719 1.00 3.53 C ATOM 102 C TYR A 8 4.632 21.653 -3.140 1.00 63.13 C ATOM 103 O TYR A 8 4.846 21.724 -1.929 1.00 53.40 O ATOM 104 CB TYR A 8 2.893 23.448 -3.257 1.00 74.04 C ATOM 105 CG TYR A 8 2.118 24.234 -4.290 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.729 24.270 -4.264 1.00 12.54 C ATOM 107 CD2 TYR A 8 2.773 24.941 -5.290 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.016 24.986 -5.206 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.068 25.662 -6.234 1.00 31.13 C ATOM 110 CZ TYR A 8 0.690 25.681 -6.188 1.00 21.21 C ATOM 111 OH TYR A 8 -0.016 26.396 -7.128 1.00 41.15 O ATOM 0 H TYR A 8 1.663 21.387 -2.548 1.00 72.00 H new ATOM 0 HA TYR A 8 3.348 22.029 -4.807 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.298 23.374 -2.347 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.800 23.996 -3.001 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.198 23.729 -3.495 1.00 12.54 H new ATOM 0 HD2 TYR A 8 3.852 24.927 -5.330 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -1.063 25.001 -5.174 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.593 26.208 -7.004 1.00 31.13 H new ATOM 0 HH TYR A 8 0.235 27.342 -7.076 1.00 41.15 H new ATOM 121 N ILE A 9 5.547 21.243 -4.013 1.00 23.20 N ATOM 122 CA ILE A 9 6.883 20.846 -3.590 1.00 33.42 C ATOM 123 C ILE A 9 7.655 22.032 -3.022 1.00 11.44 C ATOM 124 O ILE A 9 7.446 23.175 -3.430 1.00 25.41 O ATOM 125 CB ILE A 9 7.685 20.237 -4.755 1.00 34.14 C ATOM 126 CG1 ILE A 9 8.926 19.515 -4.226 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.079 21.318 -5.749 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.766 18.882 -5.313 1.00 31.21 C ATOM 0 H ILE A 9 5.386 21.177 -5.018 1.00 23.20 H new ATOM 0 HA ILE A 9 6.757 20.092 -2.813 1.00 33.42 H new ATOM 0 HB ILE A 9 7.056 19.510 -5.269 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.540 20.224 -3.670 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.615 18.743 -3.522 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.645 20.872 -6.566 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.181 21.792 -6.146 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.693 22.066 -5.248 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.628 18.388 -4.865 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.168 18.148 -5.854 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.107 19.653 -6.004 1.00 31.21 H new ATOM 140 N ALA A 10 8.549 21.754 -2.079 1.00 23.32 N ATOM 141 CA ALA A 10 9.355 22.797 -1.458 1.00 32.12 C ATOM 142 C ALA A 10 10.724 22.262 -1.048 1.00 53.24 C ATOM 143 O ALA A 10 10.830 21.174 -0.483 1.00 73.00 O ATOM 144 CB ALA A 10 8.630 23.377 -0.252 1.00 34.32 C ATOM 0 H ALA A 10 8.733 20.814 -1.728 1.00 23.32 H new ATOM 0 HA ALA A 10 9.508 23.589 -2.191 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.244 24.155 0.202 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.679 23.804 -0.570 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.447 22.588 0.477 1.00 34.32 H new ATOM 150 N GLN A 11 11.766 23.034 -1.337 1.00 45.11 N ATOM 151 CA GLN A 11 13.127 22.637 -0.999 1.00 42.22 C ATOM 152 C GLN A 11 13.223 22.209 0.463 1.00 4.13 C ATOM 153 O GLN A 11 12.398 22.581 1.299 1.00 10.31 O ATOM 154 CB GLN A 11 14.099 23.785 -1.270 1.00 62.51 C ATOM 155 CG GLN A 11 13.595 25.136 -0.789 1.00 14.52 C ATOM 156 CD GLN A 11 14.625 26.236 -0.952 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.412 26.505 -0.043 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.627 26.880 -2.113 1.00 51.20 N ATOM 0 H GLN A 11 11.694 23.938 -1.804 1.00 45.11 H new ATOM 0 HA GLN A 11 13.396 21.787 -1.626 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.050 23.567 -0.784 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.294 23.840 -2.341 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.695 25.402 -1.343 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.312 25.061 0.261 1.00 14.52 H new ATOM 0 HE21 GLN A 11 13.957 26.625 -2.839 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.298 27.630 -2.279 1.00 51.20 H new ATOM 167 N PRO A 12 14.251 21.410 0.780 1.00 25.12 N ATOM 168 CA PRO A 12 14.479 20.915 2.141 1.00 33.44 C ATOM 169 C PRO A 12 14.918 22.021 3.094 1.00 51.53 C ATOM 170 O PRO A 12 15.003 21.814 4.305 1.00 15.13 O ATOM 171 CB PRO A 12 15.599 19.887 1.962 1.00 64.03 C ATOM 172 CG PRO A 12 16.317 20.320 0.730 1.00 75.42 C ATOM 173 CD PRO A 12 15.272 20.928 -0.165 1.00 64.31 C ATOM 0 HA PRO A 12 13.571 20.504 2.582 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.265 19.873 2.824 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.198 18.879 1.853 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.097 21.043 0.967 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.803 19.474 0.244 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.681 21.742 -0.764 1.00 64.31 H new ATOM 0 HD3 PRO A 12 14.862 20.195 -0.860 1.00 64.31 H new ATOM 181 N HIS A 13 15.193 23.198 2.541 1.00 20.30 N ATOM 182 CA HIS A 13 15.623 24.338 3.344 1.00 41.11 C ATOM 183 C HIS A 13 14.434 25.224 3.707 1.00 63.24 C ATOM 184 O HIS A 13 14.568 26.442 3.817 1.00 43.00 O ATOM 185 CB HIS A 13 16.671 25.155 2.588 1.00 74.54 C ATOM 186 CG HIS A 13 18.060 24.607 2.710 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.947 24.560 1.656 1.00 54.22 N ATOM 188 CD2 HIS A 13 18.713 24.081 3.773 1.00 11.51 C ATOM 189 CE1 HIS A 13 20.085 24.029 2.063 1.00 12.20 C ATOM 190 NE2 HIS A 13 19.970 23.729 3.345 1.00 72.22 N ATOM 0 H HIS A 13 15.126 23.388 1.541 1.00 20.30 H new ATOM 0 HA HIS A 13 16.066 23.958 4.265 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.397 25.196 1.534 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.659 26.179 2.961 1.00 74.54 H new ATOM 0 HD2 HIS A 13 18.319 23.961 4.771 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.961 23.867 1.452 1.00 12.20 H new ATOM 0 HE2 HIS A 13 20.696 23.305 3.922 1.00 72.22 H new ATOM 198 N ASN A 14 13.274 24.604 3.889 1.00 44.24 N ATOM 199 CA ASN A 14 12.062 25.337 4.239 1.00 10.33 C ATOM 200 C ASN A 14 11.856 26.524 3.303 1.00 72.31 C ATOM 201 O ASN A 14 12.072 27.674 3.684 1.00 70.12 O ATOM 202 CB ASN A 14 12.134 25.823 5.688 1.00 64.32 C ATOM 203 CG ASN A 14 10.783 26.260 6.220 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.643 27.354 6.766 1.00 31.52 O ATOM 205 ND2 ASN A 14 9.781 25.404 6.061 1.00 73.01 N ATOM 0 H ASN A 14 13.146 23.596 3.800 1.00 44.24 H new ATOM 0 HA ASN A 14 11.214 24.660 4.132 1.00 10.33 H new ATOM 0 HB2 ASN A 14 12.528 25.025 6.317 1.00 64.32 H new ATOM 0 HB3 ASN A 14 12.834 26.656 5.754 1.00 64.32 H new ATOM 0 HD21 ASN A 14 8.848 25.643 6.398 1.00 73.01 H new ATOM 0 HD22 ASN A 14 9.944 24.508 5.602 1.00 73.01 H new ATOM 212 N CYS A 15 11.437 26.236 2.074 1.00 23.22 N ATOM 213 CA CYS A 15 11.200 27.278 1.083 1.00 52.52 C ATOM 214 C CYS A 15 10.554 26.698 -0.173 1.00 64.23 C ATOM 215 O CYS A 15 10.623 25.495 -0.419 1.00 41.43 O ATOM 216 CB CYS A 15 12.514 27.973 0.720 1.00 4.23 C ATOM 217 SG CYS A 15 12.472 29.785 0.903 1.00 14.13 S ATOM 0 H CYS A 15 11.255 25.289 1.742 1.00 23.22 H new ATOM 0 HA CYS A 15 10.517 28.009 1.516 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.310 27.573 1.349 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.769 27.728 -0.311 1.00 4.23 H new ATOM 222 N VAL A 16 9.929 27.564 -0.963 1.00 5.22 N ATOM 223 CA VAL A 16 9.272 27.139 -2.194 1.00 34.21 C ATOM 224 C VAL A 16 10.268 27.052 -3.345 1.00 23.20 C ATOM 225 O VAL A 16 11.041 27.979 -3.582 1.00 3.23 O ATOM 226 CB VAL A 16 8.135 28.101 -2.584 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.072 28.141 -1.497 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.684 29.493 -2.855 1.00 65.42 C ATOM 0 H VAL A 16 9.863 28.564 -0.773 1.00 5.22 H new ATOM 0 HA VAL A 16 8.852 26.151 -2.005 1.00 34.21 H new ATOM 0 HB VAL A 16 7.671 27.734 -3.499 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.277 28.826 -1.791 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.657 27.143 -1.357 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.519 28.483 -0.563 1.00 44.15 H new ATOM 0 HG21 VAL A 16 7.866 30.160 -3.129 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.175 29.871 -1.959 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.404 29.447 -3.672 1.00 65.42 H new ATOM 238 N TYR A 17 10.240 25.932 -4.059 1.00 10.42 N ATOM 239 CA TYR A 17 11.142 25.723 -5.186 1.00 71.41 C ATOM 240 C TYR A 17 10.941 26.796 -6.251 1.00 4.35 C ATOM 241 O TYR A 17 9.947 26.789 -6.978 1.00 21.23 O ATOM 242 CB TYR A 17 10.917 24.337 -5.794 1.00 51.22 C ATOM 243 CG TYR A 17 11.852 23.279 -5.251 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.199 23.274 -5.591 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.387 22.285 -4.399 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.057 22.309 -5.098 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.236 21.317 -3.901 1.00 33.02 C ATOM 248 CZ TYR A 17 13.571 21.333 -4.252 1.00 74.11 C ATOM 249 OH TYR A 17 14.420 20.370 -3.759 1.00 13.03 O ATOM 0 H TYR A 17 9.604 25.156 -3.878 1.00 10.42 H new ATOM 0 HA TYR A 17 12.166 25.790 -4.818 1.00 71.41 H new ATOM 0 HB2 TYR A 17 9.888 24.030 -5.608 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.041 24.399 -6.875 1.00 51.22 H new ATOM 0 HD1 TYR A 17 13.582 24.037 -6.252 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.343 22.269 -4.121 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.101 22.319 -5.373 1.00 22.34 H new ATOM 0 HE2 TYR A 17 11.858 20.551 -3.240 1.00 33.02 H new ATOM 0 HH TYR A 17 13.991 19.910 -3.007 1.00 13.03 H new ATOM 259 N HIS A 18 11.893 27.719 -6.338 1.00 2.15 N ATOM 260 CA HIS A 18 11.824 28.800 -7.316 1.00 25.13 C ATOM 261 C HIS A 18 12.278 28.320 -8.690 1.00 34.34 C ATOM 262 O HIS A 18 13.455 28.031 -8.901 1.00 5.11 O ATOM 263 CB HIS A 18 12.685 29.980 -6.865 1.00 63.44 C ATOM 264 CG HIS A 18 12.771 31.080 -7.876 1.00 32.20 C ATOM 265 ND1 HIS A 18 11.870 32.122 -7.934 1.00 31.11 N ATOM 266 CD2 HIS A 18 13.659 31.298 -8.874 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.199 32.933 -8.924 1.00 22.43 C ATOM 268 NE2 HIS A 18 13.282 32.456 -9.510 1.00 54.14 N ATOM 0 H HIS A 18 12.722 27.741 -5.743 1.00 2.15 H new ATOM 0 HA HIS A 18 10.786 29.124 -7.389 1.00 25.13 H new ATOM 0 HB2 HIS A 18 12.278 30.382 -5.937 1.00 63.44 H new ATOM 0 HB3 HIS A 18 13.690 29.622 -6.644 1.00 63.44 H new ATOM 0 HD2 HIS A 18 14.507 30.677 -9.124 1.00 35.42 H new ATOM 0 HE1 HIS A 18 11.672 33.833 -9.206 1.00 22.43 H new ATOM 0 HE2 HIS A 18 13.761 32.879 -10.305 1.00 54.14 H new ATOM 276 N CYS A 19 11.334 28.235 -9.623 1.00 2.52 N ATOM 277 CA CYS A 19 11.636 27.788 -10.978 1.00 24.10 C ATOM 278 C CYS A 19 11.610 28.960 -11.955 1.00 23.20 C ATOM 279 O CYS A 19 10.716 29.805 -11.905 1.00 71.55 O ATOM 280 CB CYS A 19 10.635 26.719 -11.419 1.00 20.25 C ATOM 281 SG CYS A 19 8.897 27.261 -11.369 1.00 31.33 S ATOM 0 H CYS A 19 10.354 28.470 -9.465 1.00 2.52 H new ATOM 0 HA CYS A 19 12.638 27.360 -10.979 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.878 26.406 -12.435 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.750 25.843 -10.780 1.00 20.25 H new ATOM 286 N PHE A 20 12.597 29.004 -12.844 1.00 1.22 N ATOM 287 CA PHE A 20 12.689 30.071 -13.833 1.00 62.03 C ATOM 288 C PHE A 20 11.572 29.954 -14.865 1.00 32.04 C ATOM 289 O PHE A 20 11.021 30.957 -15.318 1.00 51.42 O ATOM 290 CB PHE A 20 14.050 30.034 -14.531 1.00 3.44 C ATOM 291 CG PHE A 20 15.101 30.851 -13.837 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.867 31.764 -14.544 1.00 33.41 C ATOM 293 CD2 PHE A 20 15.326 30.705 -12.477 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.836 32.516 -13.907 1.00 64.35 C ATOM 295 CE2 PHE A 20 16.293 31.455 -11.835 1.00 62.42 C ATOM 296 CZ PHE A 20 17.048 32.362 -12.551 1.00 23.52 C ATOM 0 H PHE A 20 13.345 28.312 -12.899 1.00 1.22 H new ATOM 0 HA PHE A 20 12.581 31.023 -13.314 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.389 29.000 -14.595 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.935 30.396 -15.553 1.00 3.44 H new ATOM 0 HD1 PHE A 20 15.705 31.889 -15.604 1.00 33.41 H new ATOM 0 HD2 PHE A 20 14.738 29.996 -11.912 1.00 62.53 H new ATOM 0 HE1 PHE A 20 17.427 33.224 -14.469 1.00 64.35 H new ATOM 0 HE2 PHE A 20 16.458 31.332 -10.775 1.00 62.42 H new ATOM 0 HZ PHE A 20 17.803 32.950 -12.052 1.00 23.52 H new ATOM 306 N ARG A 21 11.243 28.719 -15.234 1.00 72.23 N ATOM 307 CA ARG A 21 10.193 28.468 -16.215 1.00 64.43 C ATOM 308 C ARG A 21 9.562 27.097 -15.997 1.00 41.34 C ATOM 309 O ARG A 21 10.105 26.260 -15.275 1.00 12.13 O ATOM 310 CB ARG A 21 10.758 28.562 -17.633 1.00 13.25 C ATOM 311 CG ARG A 21 11.684 27.413 -17.997 1.00 71.02 C ATOM 312 CD ARG A 21 12.194 27.539 -19.424 1.00 12.14 C ATOM 313 NE ARG A 21 13.502 26.914 -19.594 1.00 75.33 N ATOM 314 CZ ARG A 21 14.629 27.418 -19.102 1.00 53.01 C ATOM 315 NH1 ARG A 21 14.605 28.549 -18.410 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 15.780 26.790 -19.299 1.00 72.12 N ATOM 0 H ARG A 21 11.688 27.877 -14.868 1.00 72.23 H new ATOM 0 HA ARG A 21 9.422 29.228 -16.087 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.932 28.590 -18.343 1.00 13.25 H new ATOM 0 HB3 ARG A 21 11.300 29.502 -17.737 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.528 27.393 -17.308 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.155 26.467 -17.881 1.00 71.02 H new ATOM 0 HD2 ARG A 21 11.480 27.077 -20.106 1.00 12.14 H new ATOM 0 HD3 ARG A 21 12.258 28.593 -19.695 1.00 12.14 H new ATOM 0 HE ARG A 21 13.554 26.042 -20.120 1.00 75.33 H new ATOM 0 HH11 ARG A 21 13.721 29.033 -18.255 1.00 53.34 H new ATOM 0 HH12 ARG A 21 15.471 28.935 -18.033 1.00 53.34 H new ATOM 0 HH21 ARG A 21 15.801 25.919 -19.829 1.00 72.12 H new ATOM 0 HH22 ARG A 21 16.644 27.178 -18.921 1.00 72.12 H new ATOM 330 N ASP A 22 8.412 26.874 -16.625 1.00 32.34 N ATOM 331 CA ASP A 22 7.707 25.603 -16.500 1.00 53.30 C ATOM 332 C ASP A 22 8.631 24.434 -16.822 1.00 14.34 C ATOM 333 O ASP A 22 8.669 23.441 -16.096 1.00 45.40 O ATOM 334 CB ASP A 22 6.490 25.578 -17.426 1.00 24.22 C ATOM 335 CG ASP A 22 5.483 24.516 -17.032 1.00 74.52 C ATOM 336 OD1 ASP A 22 4.279 24.837 -16.959 1.00 72.24 O ATOM 337 OD2 ASP A 22 5.900 23.363 -16.793 1.00 53.43 O1- ATOM 0 H ASP A 22 7.949 27.556 -17.225 1.00 32.34 H new ATOM 0 HA ASP A 22 7.371 25.502 -15.468 1.00 53.30 H new ATOM 0 HB2 ASP A 22 6.007 26.555 -17.412 1.00 24.22 H new ATOM 0 HB3 ASP A 22 6.820 25.400 -18.449 1.00 24.22 H new ATOM 342 N SER A 23 9.376 24.560 -17.916 1.00 23.20 N ATOM 343 CA SER A 23 10.298 23.511 -18.338 1.00 72.40 C ATOM 344 C SER A 23 11.213 23.098 -17.188 1.00 44.53 C ATOM 345 O SER A 23 11.595 21.933 -17.072 1.00 32.24 O ATOM 346 CB SER A 23 11.136 23.987 -19.526 1.00 11.41 C ATOM 347 OG SER A 23 12.061 22.991 -19.928 1.00 23.33 O ATOM 0 H SER A 23 9.359 25.377 -18.526 1.00 23.20 H new ATOM 0 HA SER A 23 9.710 22.645 -18.641 1.00 72.40 H new ATOM 0 HB2 SER A 23 10.481 24.238 -20.360 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.671 24.897 -19.256 1.00 11.41 H new ATOM 0 HG SER A 23 12.584 23.318 -20.690 1.00 23.33 H new ATOM 353 N TYR A 24 11.562 24.062 -16.343 1.00 12.22 N ATOM 354 CA TYR A 24 12.434 23.801 -15.204 1.00 20.13 C ATOM 355 C TYR A 24 11.742 22.905 -14.182 1.00 30.23 C ATOM 356 O TYR A 24 12.228 21.820 -13.859 1.00 61.42 O ATOM 357 CB TYR A 24 12.856 25.115 -14.545 1.00 13.24 C ATOM 358 CG TYR A 24 14.074 24.986 -13.660 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.946 24.835 -12.285 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.355 25.015 -14.198 1.00 64.34 C ATOM 361 CE1 TYR A 24 15.056 24.716 -11.472 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.471 24.895 -13.393 1.00 2.14 C ATOM 363 CZ TYR A 24 16.316 24.747 -12.031 1.00 35.33 C ATOM 364 OH TYR A 24 17.426 24.629 -11.225 1.00 25.32 O ATOM 0 H TYR A 24 11.254 25.031 -16.425 1.00 12.22 H new ATOM 0 HA TYR A 24 13.322 23.285 -15.570 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.059 25.852 -15.322 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.025 25.497 -13.952 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.961 24.810 -11.844 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.480 25.133 -15.264 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.938 24.599 -10.405 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.459 24.917 -13.828 1.00 2.14 H new ATOM 0 HH TYR A 24 18.236 24.669 -11.776 1.00 25.32 H new ATOM 374 N CYS A 25 10.603 23.367 -13.675 1.00 2.20 N ATOM 375 CA CYS A 25 9.841 22.610 -12.690 1.00 1.24 C ATOM 376 C CYS A 25 9.423 21.253 -13.249 1.00 44.44 C ATOM 377 O CYS A 25 9.377 20.260 -12.527 1.00 64.14 O ATOM 378 CB CYS A 25 8.605 23.399 -12.256 1.00 55.10 C ATOM 379 SG CYS A 25 7.466 22.465 -11.182 1.00 3.34 S ATOM 0 H CYS A 25 10.188 24.263 -13.931 1.00 2.20 H new ATOM 0 HA CYS A 25 10.480 22.443 -11.823 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.927 24.298 -11.731 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.064 23.725 -13.145 1.00 55.10 H new ATOM 384 N ASN A 26 9.119 21.222 -14.543 1.00 22.11 N ATOM 385 CA ASN A 26 8.704 19.989 -15.201 1.00 51.12 C ATOM 386 C ASN A 26 9.743 18.889 -15.001 1.00 34.54 C ATOM 387 O ASN A 26 9.439 17.823 -14.468 1.00 70.34 O ATOM 388 CB ASN A 26 8.482 20.232 -16.695 1.00 71.33 C ATOM 389 CG ASN A 26 8.045 18.978 -17.427 1.00 10.33 C ATOM 390 OD1 ASN A 26 6.860 18.782 -17.692 1.00 1.52 O ATOM 391 ND2 ASN A 26 9.005 18.120 -17.755 1.00 31.15 N ATOM 0 H ASN A 26 9.152 22.037 -15.156 1.00 22.11 H new ATOM 0 HA ASN A 26 7.766 19.664 -14.750 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.727 21.007 -16.826 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.404 20.606 -17.140 1.00 71.33 H new ATOM 0 HD21 ASN A 26 8.772 17.257 -18.247 1.00 31.15 H new ATOM 0 HD22 ASN A 26 9.975 18.324 -17.515 1.00 31.15 H new ATOM 398 N ASP A 27 10.970 19.158 -15.434 1.00 73.45 N ATOM 399 CA ASP A 27 12.055 18.193 -15.301 1.00 23.42 C ATOM 400 C ASP A 27 12.499 18.070 -13.846 1.00 71.33 C ATOM 401 O ASP A 27 12.860 16.987 -13.386 1.00 41.22 O ATOM 402 CB ASP A 27 13.241 18.604 -16.176 1.00 52.13 C ATOM 403 CG ASP A 27 13.583 17.556 -17.216 1.00 4.11 C ATOM 404 OD1 ASP A 27 12.673 17.144 -17.965 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.762 17.150 -17.283 1.00 31.31 O1- ATOM 0 H ASP A 27 11.238 20.036 -15.880 1.00 73.45 H new ATOM 0 HA ASP A 27 11.687 17.222 -15.633 1.00 23.42 H new ATOM 0 HB2 ASP A 27 13.012 19.546 -16.675 1.00 52.13 H new ATOM 0 HB3 ASP A 27 14.111 18.782 -15.544 1.00 52.13 H new ATOM 410 N LEU A 28 12.471 19.187 -13.129 1.00 23.52 N ATOM 411 CA LEU A 28 12.870 19.205 -11.725 1.00 55.10 C ATOM 412 C LEU A 28 12.035 18.225 -10.909 1.00 23.14 C ATOM 413 O LEU A 28 12.527 17.614 -9.960 1.00 42.44 O ATOM 414 CB LEU A 28 12.727 20.616 -11.152 1.00 32.10 C ATOM 415 CG LEU A 28 12.619 20.714 -9.630 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.811 20.046 -8.965 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.508 22.168 -9.196 1.00 72.21 C ATOM 0 H LEU A 28 12.176 20.092 -13.495 1.00 23.52 H new ATOM 0 HA LEU A 28 13.915 18.900 -11.666 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.585 21.206 -11.474 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.841 21.076 -11.590 1.00 32.10 H new ATOM 0 HG LEU A 28 11.716 20.192 -9.315 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.716 20.126 -7.882 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.844 18.994 -9.249 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.729 20.538 -9.286 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.432 22.219 -8.110 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.393 22.714 -9.524 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.620 22.614 -9.643 1.00 72.21 H new ATOM 429 N CYS A 29 10.769 18.078 -11.285 1.00 51.22 N ATOM 430 CA CYS A 29 9.865 17.170 -10.588 1.00 63.43 C ATOM 431 C CYS A 29 10.209 15.716 -10.899 1.00 20.21 C ATOM 432 O CYS A 29 10.092 14.843 -10.039 1.00 33.23 O ATOM 433 CB CYS A 29 8.416 17.458 -10.983 1.00 20.01 C ATOM 434 SG CYS A 29 7.644 18.811 -10.039 1.00 33.41 S ATOM 0 H CYS A 29 10.346 18.576 -12.068 1.00 51.22 H new ATOM 0 HA CYS A 29 9.982 17.332 -9.516 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.382 17.704 -12.044 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.826 16.551 -10.847 1.00 20.01 H new ATOM 439 N ILE A 30 10.631 15.464 -12.133 1.00 12.34 N ATOM 440 CA ILE A 30 10.993 14.118 -12.557 1.00 45.22 C ATOM 441 C ILE A 30 12.119 13.555 -11.698 1.00 64.52 C ATOM 442 O ILE A 30 12.048 12.420 -11.225 1.00 13.44 O ATOM 443 CB ILE A 30 11.426 14.089 -14.035 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.321 14.665 -14.923 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.769 12.669 -14.459 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.761 14.913 -16.350 1.00 15.13 C ATOM 0 H ILE A 30 10.731 16.175 -12.857 1.00 12.34 H new ATOM 0 HA ILE A 30 10.103 13.500 -12.436 1.00 45.22 H new ATOM 0 HB ILE A 30 12.317 14.706 -14.150 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.474 13.979 -14.926 1.00 10.24 H new ATOM 0 HG13 ILE A 30 9.970 15.602 -14.491 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.073 12.665 -15.506 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.585 12.292 -13.843 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.895 12.030 -14.333 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.928 15.321 -16.922 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.588 15.623 -16.358 1.00 15.13 H new ATOM 0 HD13 ILE A 30 11.084 13.974 -16.799 1.00 15.13 H new ATOM 458 N LYS A 31 13.160 14.356 -11.498 1.00 23.12 N ATOM 459 CA LYS A 31 14.304 13.941 -10.693 1.00 75.12 C ATOM 460 C LYS A 31 13.856 13.483 -9.308 1.00 3.30 C ATOM 461 O LYS A 31 14.426 12.553 -8.737 1.00 63.15 O ATOM 462 CB LYS A 31 15.305 15.090 -10.562 1.00 61.44 C ATOM 463 CG LYS A 31 16.728 14.629 -10.295 1.00 15.25 C ATOM 464 CD LYS A 31 17.597 14.756 -11.536 1.00 20.24 C ATOM 465 CE LYS A 31 17.642 13.453 -12.319 1.00 64.52 C ATOM 466 NZ LYS A 31 18.384 12.390 -11.586 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.236 15.298 -11.883 1.00 23.12 H new ATOM 0 HA LYS A 31 14.786 13.103 -11.196 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.289 15.681 -11.478 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.987 15.747 -9.753 1.00 61.44 H new ATOM 0 HG2 LYS A 31 17.158 15.221 -9.487 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.719 13.592 -9.961 1.00 15.25 H new ATOM 0 HD2 LYS A 31 17.210 15.551 -12.173 1.00 20.24 H new ATOM 0 HD3 LYS A 31 18.608 15.043 -11.246 1.00 20.24 H new ATOM 0 HE2 LYS A 31 16.625 13.114 -12.519 1.00 64.52 H new ATOM 0 HE3 LYS A 31 18.116 13.626 -13.285 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 18.731 11.680 -12.262 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 19.190 12.813 -11.084 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 17.749 11.934 -10.900 1.00 24.12 H new ATOM 480 N HIS A 32 12.831 14.141 -8.775 1.00 44.41 N ATOM 481 CA HIS A 32 12.306 13.799 -7.457 1.00 31.42 C ATOM 482 C HIS A 32 11.493 12.509 -7.515 1.00 3.24 C ATOM 483 O HIS A 32 11.424 11.763 -6.540 1.00 61.32 O ATOM 484 CB HIS A 32 11.440 14.938 -6.920 1.00 45.40 C ATOM 485 CG HIS A 32 12.227 16.136 -6.487 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.056 16.748 -5.264 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.196 16.836 -7.123 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.884 17.772 -5.166 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.588 17.847 -6.281 1.00 13.13 N ATOM 0 H HIS A 32 12.348 14.913 -9.235 1.00 44.41 H new ATOM 0 HA HIS A 32 13.150 13.646 -6.784 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.731 15.239 -7.691 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.856 14.572 -6.075 1.00 45.40 H new ATOM 0 HD1 HIS A 32 11.393 16.455 -4.546 1.00 51.01 H new ATOM 0 HD2 HIS A 32 13.588 16.636 -8.109 1.00 34.41 H new ATOM 0 HE1 HIS A 32 12.971 18.435 -4.318 1.00 32.10 H new ATOM 497 N GLY A 33 10.877 12.254 -8.666 1.00 33.31 N ATOM 498 CA GLY A 33 10.076 11.054 -8.829 1.00 61.22 C ATOM 499 C GLY A 33 8.621 11.364 -9.118 1.00 53.41 C ATOM 500 O GLY A 33 7.728 10.625 -8.704 1.00 65.43 O ATOM 0 H GLY A 33 10.918 12.857 -9.488 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.485 10.455 -9.643 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.143 10.450 -7.924 1.00 61.22 H new ATOM 504 N ALA A 34 8.381 12.460 -9.829 1.00 30.25 N ATOM 505 CA ALA A 34 7.023 12.866 -10.173 1.00 10.41 C ATOM 506 C ALA A 34 6.763 12.701 -11.667 1.00 5.44 C ATOM 507 O ALA A 34 7.698 12.569 -12.457 1.00 62.42 O ATOM 508 CB ALA A 34 6.780 14.306 -9.749 1.00 71.43 C ATOM 0 H ALA A 34 9.109 13.083 -10.178 1.00 30.25 H new ATOM 0 HA ALA A 34 6.329 12.219 -9.636 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.763 14.596 -10.012 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.916 14.396 -8.671 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.487 14.960 -10.260 1.00 71.43 H new ATOM 514 N GLU A 35 5.490 12.710 -12.046 1.00 44.45 N ATOM 515 CA GLU A 35 5.109 12.561 -13.445 1.00 40.10 C ATOM 516 C GLU A 35 5.494 13.799 -14.250 1.00 65.31 C ATOM 517 O GLU A 35 6.014 13.693 -15.360 1.00 72.03 O ATOM 518 CB GLU A 35 3.603 12.311 -13.563 1.00 4.44 C ATOM 519 CG GLU A 35 3.086 12.373 -14.991 1.00 71.32 C ATOM 520 CD GLU A 35 1.838 11.537 -15.195 1.00 53.52 C ATOM 521 OE1 GLU A 35 1.906 10.543 -15.947 1.00 70.20 O ATOM 522 OE2 GLU A 35 0.792 11.878 -14.603 1.00 34.44 O1- ATOM 0 H GLU A 35 4.705 12.819 -11.404 1.00 44.45 H new ATOM 0 HA GLU A 35 5.646 11.704 -13.851 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.372 11.332 -13.144 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.072 13.049 -12.961 1.00 4.44 H new ATOM 0 HG2 GLU A 35 2.871 13.409 -15.251 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.865 12.028 -15.671 1.00 71.32 H new ATOM 529 N SER A 36 5.233 14.972 -13.681 1.00 34.42 N ATOM 530 CA SER A 36 5.549 16.231 -14.346 1.00 13.32 C ATOM 531 C SER A 36 5.560 17.384 -13.348 1.00 32.22 C ATOM 532 O SER A 36 5.382 17.184 -12.147 1.00 5.00 O ATOM 533 CB SER A 36 4.536 16.513 -15.457 1.00 42.31 C ATOM 534 OG SER A 36 3.207 16.369 -14.984 1.00 73.25 O ATOM 0 H SER A 36 4.804 15.077 -12.762 1.00 34.42 H new ATOM 0 HA SER A 36 6.543 16.143 -14.784 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.682 17.523 -15.839 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.705 15.830 -16.290 1.00 42.31 H new ATOM 0 HG SER A 36 2.578 16.556 -15.712 1.00 73.25 H new ATOM 540 N GLY A 37 5.772 18.595 -13.854 1.00 23.42 N ATOM 541 CA GLY A 37 5.803 19.765 -12.995 1.00 64.32 C ATOM 542 C GLY A 37 5.594 21.054 -13.763 1.00 62.21 C ATOM 543 O GLY A 37 6.060 21.194 -14.893 1.00 53.32 O ATOM 0 H GLY A 37 5.923 18.787 -14.844 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.031 19.672 -12.231 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.761 19.806 -12.477 1.00 64.32 H new ATOM 547 N GLU A 38 4.890 22.000 -13.148 1.00 4.13 N ATOM 548 CA GLU A 38 4.618 23.283 -13.784 1.00 53.53 C ATOM 549 C GLU A 38 4.729 24.424 -12.776 1.00 45.35 C ATOM 550 O GLU A 38 4.536 24.227 -11.575 1.00 50.04 O ATOM 551 CB GLU A 38 3.224 23.280 -14.415 1.00 5.33 C ATOM 552 CG GLU A 38 2.096 23.380 -13.401 1.00 62.52 C ATOM 553 CD GLU A 38 0.784 22.836 -13.933 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.136 23.534 -14.740 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.407 21.712 -13.541 1.00 42.11 O1- ATOM 0 H GLU A 38 4.498 21.902 -12.211 1.00 4.13 H new ATOM 0 HA GLU A 38 5.362 23.437 -14.565 1.00 53.53 H new ATOM 0 HB2 GLU A 38 3.149 24.114 -15.113 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.099 22.366 -14.996 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.373 22.833 -12.500 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.963 24.423 -13.113 1.00 62.52 H new ATOM 562 N CYS A 39 5.041 25.616 -13.272 1.00 32.53 N ATOM 563 CA CYS A 39 5.179 26.789 -12.416 1.00 61.25 C ATOM 564 C CYS A 39 3.817 27.414 -12.126 1.00 34.24 C ATOM 565 O CYS A 39 2.922 27.398 -12.971 1.00 51.12 O ATOM 566 CB CYS A 39 6.096 27.821 -13.075 1.00 4.32 C ATOM 567 SG CYS A 39 7.851 27.336 -13.120 1.00 13.33 S ATOM 0 H CYS A 39 5.203 25.796 -14.263 1.00 32.53 H new ATOM 0 HA CYS A 39 5.621 26.470 -11.472 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.753 27.998 -14.094 1.00 4.32 H new ATOM 0 HB3 CYS A 39 6.005 28.766 -12.540 1.00 4.32 H new ATOM 572 N LYS A 40 3.669 27.963 -10.925 1.00 74.44 N ATOM 573 CA LYS A 40 2.419 28.594 -10.522 1.00 0.41 C ATOM 574 C LYS A 40 2.678 29.750 -9.559 1.00 34.15 C ATOM 575 O LYS A 40 3.246 29.557 -8.484 1.00 54.44 O ATOM 576 CB LYS A 40 1.493 27.568 -9.865 1.00 33.12 C ATOM 577 CG LYS A 40 0.537 26.902 -10.838 1.00 31.42 C ATOM 578 CD LYS A 40 0.160 25.503 -10.381 1.00 72.11 C ATOM 579 CE LYS A 40 -0.626 24.759 -11.449 1.00 60.31 C ATOM 580 NZ LYS A 40 -1.091 23.428 -10.971 1.00 41.34 N1+ ATOM 0 H LYS A 40 4.400 27.983 -10.214 1.00 74.44 H new ATOM 0 HA LYS A 40 1.937 28.989 -11.416 1.00 0.41 H new ATOM 0 HB2 LYS A 40 2.099 26.802 -9.381 1.00 33.12 H new ATOM 0 HB3 LYS A 40 0.917 28.060 -9.082 1.00 33.12 H new ATOM 0 HG2 LYS A 40 -0.363 27.508 -10.937 1.00 31.42 H new ATOM 0 HG3 LYS A 40 0.997 26.852 -11.825 1.00 31.42 H new ATOM 0 HD2 LYS A 40 1.063 24.944 -10.137 1.00 72.11 H new ATOM 0 HD3 LYS A 40 -0.433 25.565 -9.469 1.00 72.11 H new ATOM 0 HE2 LYS A 40 -1.486 25.357 -11.750 1.00 60.31 H new ATOM 0 HE3 LYS A 40 -0.003 24.629 -12.334 1.00 60.31 H new ATOM 0 HZ1 LYS A 40 -1.409 22.860 -11.782 1.00 41.34 H new ATOM 0 HZ2 LYS A 40 -0.309 22.939 -10.491 1.00 41.34 H new ATOM 0 HZ3 LYS A 40 -1.880 23.554 -10.306 1.00 41.34 H new ATOM 594 N TRP A 41 2.259 30.947 -9.953 1.00 11.14 N ATOM 595 CA TRP A 41 2.446 32.132 -9.123 1.00 64.02 C ATOM 596 C TRP A 41 1.369 32.218 -8.046 1.00 52.23 C ATOM 597 O TRP A 41 0.290 32.764 -8.276 1.00 43.31 O ATOM 598 CB TRP A 41 2.420 33.393 -9.987 1.00 63.31 C ATOM 599 CG TRP A 41 3.172 34.542 -9.383 1.00 33.10 C ATOM 600 CD1 TRP A 41 4.439 34.515 -8.874 1.00 73.51 C ATOM 601 CD2 TRP A 41 2.702 35.885 -9.226 1.00 23.44 C ATOM 602 NE1 TRP A 41 4.784 35.761 -8.409 1.00 24.45 N ATOM 603 CE2 TRP A 41 3.737 36.618 -8.614 1.00 60.45 C ATOM 604 CE3 TRP A 41 1.509 36.540 -9.544 1.00 64.33 C ATOM 605 CZ2 TRP A 41 3.611 37.973 -8.314 1.00 62.14 C ATOM 606 CZ3 TRP A 41 1.386 37.883 -9.245 1.00 54.04 C ATOM 607 CH2 TRP A 41 2.432 38.588 -8.636 1.00 14.44 C ATOM 0 H TRP A 41 1.788 31.123 -10.841 1.00 11.14 H new ATOM 0 HA TRP A 41 3.417 32.053 -8.634 1.00 64.02 H new ATOM 0 HB2 TRP A 41 2.844 33.164 -10.965 1.00 63.31 H new ATOM 0 HB3 TRP A 41 1.385 33.691 -10.151 1.00 63.31 H new ATOM 0 HD1 TRP A 41 5.076 33.643 -8.842 1.00 73.51 H new ATOM 0 HE1 TRP A 41 5.676 36.007 -7.980 1.00 24.45 H new ATOM 0 HE3 TRP A 41 0.697 36.005 -10.015 1.00 64.33 H new ATOM 0 HZ2 TRP A 41 4.416 38.519 -7.844 1.00 62.14 H new ATOM 0 HZ3 TRP A 41 0.468 38.398 -9.485 1.00 54.04 H new ATOM 0 HH2 TRP A 41 2.305 39.638 -8.416 1.00 14.44 H new ATOM 618 N PHE A 42 1.670 31.675 -6.871 1.00 22.34 N ATOM 619 CA PHE A 42 0.727 31.689 -5.758 1.00 23.11 C ATOM 620 C PHE A 42 0.882 32.963 -4.931 1.00 2.33 C ATOM 621 O PHE A 42 -0.097 33.510 -4.423 1.00 21.33 O ATOM 622 CB PHE A 42 0.935 30.462 -4.870 1.00 32.53 C ATOM 623 CG PHE A 42 0.018 30.420 -3.681 1.00 33.22 C ATOM 624 CD1 PHE A 42 -1.334 30.687 -3.822 1.00 4.01 C ATOM 625 CD2 PHE A 42 0.509 30.115 -2.421 1.00 64.42 C ATOM 626 CE1 PHE A 42 -2.181 30.649 -2.730 1.00 3.24 C ATOM 627 CE2 PHE A 42 -0.333 30.075 -1.325 1.00 3.15 C ATOM 628 CZ PHE A 42 -1.679 30.344 -1.480 1.00 12.43 C ATOM 0 H PHE A 42 2.559 31.220 -6.665 1.00 22.34 H new ATOM 0 HA PHE A 42 -0.282 31.664 -6.169 1.00 23.11 H new ATOM 0 HB2 PHE A 42 0.785 29.562 -5.466 1.00 32.53 H new ATOM 0 HB3 PHE A 42 1.968 30.446 -4.523 1.00 32.53 H new ATOM 0 HD1 PHE A 42 -1.731 30.928 -4.797 1.00 4.01 H new ATOM 0 HD2 PHE A 42 1.561 29.906 -2.294 1.00 64.42 H new ATOM 0 HE1 PHE A 42 -3.233 30.857 -2.854 1.00 3.24 H new ATOM 0 HE2 PHE A 42 0.061 29.834 -0.349 1.00 3.15 H new ATOM 0 HZ PHE A 42 -2.338 30.316 -0.625 1.00 12.43 H new ATOM 638 N THR A 43 2.120 33.429 -4.800 1.00 0.40 N ATOM 639 CA THR A 43 2.405 34.635 -4.033 1.00 3.31 C ATOM 640 C THR A 43 3.362 35.552 -4.785 1.00 42.43 C ATOM 641 O THR A 43 3.821 35.222 -5.880 1.00 52.05 O ATOM 642 CB THR A 43 3.010 34.298 -2.657 1.00 20.14 C ATOM 643 OG1 THR A 43 2.747 32.928 -2.330 1.00 11.50 O ATOM 644 CG2 THR A 43 2.438 35.202 -1.577 1.00 0.54 C ATOM 0 H THR A 43 2.941 32.989 -5.215 1.00 0.40 H new ATOM 0 HA THR A 43 1.454 35.147 -3.887 1.00 3.31 H new ATOM 0 HB THR A 43 4.087 34.459 -2.708 1.00 20.14 H new ATOM 0 HG1 THR A 43 3.136 32.720 -1.455 1.00 11.50 H new ATOM 0 HG21 THR A 43 2.881 34.944 -0.615 1.00 0.54 H new ATOM 0 HG22 THR A 43 2.665 36.241 -1.814 1.00 0.54 H new ATOM 0 HG23 THR A 43 1.357 35.069 -1.526 1.00 0.54 H new ATOM 652 N SER A 44 3.662 36.703 -4.192 1.00 51.44 N ATOM 653 CA SER A 44 4.564 37.668 -4.809 1.00 64.51 C ATOM 654 C SER A 44 6.012 37.382 -4.425 1.00 75.51 C ATOM 655 O SER A 44 6.856 38.278 -4.430 1.00 22.43 O ATOM 656 CB SER A 44 4.185 39.091 -4.392 1.00 74.13 C ATOM 657 OG SER A 44 4.626 40.038 -5.350 1.00 61.13 O ATOM 0 H SER A 44 3.294 36.990 -3.285 1.00 51.44 H new ATOM 0 HA SER A 44 4.469 37.576 -5.891 1.00 64.51 H new ATOM 0 HB2 SER A 44 3.104 39.163 -4.276 1.00 74.13 H new ATOM 0 HB3 SER A 44 4.626 39.319 -3.421 1.00 74.13 H new ATOM 0 HG SER A 44 5.588 39.928 -5.500 1.00 61.13 H new ATOM 663 N SER A 45 6.292 36.127 -4.091 1.00 45.35 N ATOM 664 CA SER A 45 7.637 35.721 -3.699 1.00 0.01 C ATOM 665 C SER A 45 8.306 34.915 -4.808 1.00 34.51 C ATOM 666 O SER A 45 9.319 34.254 -4.586 1.00 23.41 O ATOM 667 CB SER A 45 7.590 34.897 -2.411 1.00 21.54 C ATOM 668 OG SER A 45 6.679 35.457 -1.480 1.00 11.45 O ATOM 0 H SER A 45 5.605 35.373 -4.084 1.00 45.35 H new ATOM 0 HA SER A 45 8.225 36.622 -3.523 1.00 0.01 H new ATOM 0 HB2 SER A 45 7.296 33.873 -2.641 1.00 21.54 H new ATOM 0 HB3 SER A 45 8.585 34.851 -1.968 1.00 21.54 H new ATOM 0 HG SER A 45 6.666 34.911 -0.666 1.00 11.45 H new ATOM 674 N GLY A 46 7.729 34.974 -6.004 1.00 44.41 N ATOM 675 CA GLY A 46 8.282 34.245 -7.131 1.00 53.01 C ATOM 676 C GLY A 46 7.438 33.048 -7.518 1.00 25.54 C ATOM 677 O GLY A 46 6.683 32.522 -6.700 1.00 14.43 O ATOM 0 H GLY A 46 6.889 35.513 -6.213 1.00 44.41 H new ATOM 0 HA2 GLY A 46 8.369 34.916 -7.986 1.00 53.01 H new ATOM 0 HA3 GLY A 46 9.290 33.911 -6.884 1.00 53.01 H new ATOM 681 N ASN A 47 7.562 32.617 -8.768 1.00 43.43 N ATOM 682 CA ASN A 47 6.802 31.474 -9.263 1.00 33.34 C ATOM 683 C ASN A 47 7.265 30.184 -8.595 1.00 12.33 C ATOM 684 O ASN A 47 8.441 29.826 -8.658 1.00 34.21 O ATOM 685 CB ASN A 47 6.947 31.357 -10.781 1.00 35.43 C ATOM 686 CG ASN A 47 6.754 32.686 -11.486 1.00 50.12 C ATOM 687 OD1 ASN A 47 5.654 33.240 -11.499 1.00 74.10 O ATOM 688 ND2 ASN A 47 7.824 33.205 -12.074 1.00 73.15 N ATOM 0 H ASN A 47 8.182 33.042 -9.458 1.00 43.43 H new ATOM 0 HA ASN A 47 5.752 31.633 -9.017 1.00 33.34 H new ATOM 0 HB2 ASN A 47 7.935 30.963 -11.019 1.00 35.43 H new ATOM 0 HB3 ASN A 47 6.218 30.640 -11.158 1.00 35.43 H new ATOM 0 HD21 ASN A 47 7.755 34.098 -12.562 1.00 73.15 H new ATOM 0 HD22 ASN A 47 8.716 32.711 -12.038 1.00 73.15 H new ATOM 695 N ALA A 48 6.330 29.487 -7.956 1.00 25.22 N ATOM 696 CA ALA A 48 6.641 28.233 -7.279 1.00 20.31 C ATOM 697 C ALA A 48 6.561 27.055 -8.242 1.00 62.03 C ATOM 698 O ALA A 48 5.978 27.159 -9.321 1.00 5.43 O ATOM 699 CB ALA A 48 5.698 28.021 -6.103 1.00 11.11 C ATOM 0 H ALA A 48 5.352 29.769 -7.893 1.00 25.22 H new ATOM 0 HA ALA A 48 7.663 28.294 -6.905 1.00 20.31 H new ATOM 0 HB1 ALA A 48 5.941 27.082 -5.607 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.807 28.844 -5.396 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.670 27.986 -6.463 1.00 11.11 H new ATOM 705 N CYS A 49 7.152 25.932 -7.846 1.00 64.13 N ATOM 706 CA CYS A 49 7.150 24.732 -8.675 1.00 15.45 C ATOM 707 C CYS A 49 6.116 23.729 -8.175 1.00 75.41 C ATOM 708 O CYS A 49 6.175 23.279 -7.030 1.00 63.42 O ATOM 709 CB CYS A 49 8.539 24.091 -8.683 1.00 71.42 C ATOM 710 SG CYS A 49 8.602 22.468 -9.508 1.00 55.34 S ATOM 0 H CYS A 49 7.639 25.828 -6.956 1.00 64.13 H new ATOM 0 HA CYS A 49 6.886 25.022 -9.692 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.237 24.766 -9.179 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.881 23.978 -7.654 1.00 71.42 H new ATOM 715 N TRP A 50 5.170 23.380 -9.041 1.00 1.42 N ATOM 716 CA TRP A 50 4.123 22.428 -8.688 1.00 74.15 C ATOM 717 C TRP A 50 4.484 21.024 -9.156 1.00 11.11 C ATOM 718 O TRP A 50 5.000 20.839 -10.259 1.00 1.23 O ATOM 719 CB TRP A 50 2.788 22.858 -9.299 1.00 4.25 C ATOM 720 CG TRP A 50 1.747 21.781 -9.264 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.547 20.803 -10.196 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.760 21.576 -8.247 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.496 20.002 -9.819 1.00 15.21 N ATOM 724 CE2 TRP A 50 -0.004 20.454 -8.627 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.449 22.228 -7.052 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.057 19.975 -7.853 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.597 21.752 -6.285 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.339 20.634 -6.687 1.00 20.44 C ATOM 0 H TRP A 50 5.107 23.742 -9.992 1.00 1.42 H new ATOM 0 HA TRP A 50 4.029 22.414 -7.602 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.416 23.731 -8.764 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.951 23.163 -10.333 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.129 20.678 -11.097 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.145 19.200 -10.343 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.016 23.090 -6.733 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.631 19.114 -8.162 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.847 22.250 -5.360 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.150 20.285 -6.065 1.00 20.44 H new ATOM 739 N CYS A 51 4.209 20.035 -8.313 1.00 52.11 N ATOM 740 CA CYS A 51 4.505 18.645 -8.641 1.00 24.11 C ATOM 741 C CYS A 51 3.245 17.787 -8.559 1.00 3.13 C ATOM 742 O CYS A 51 2.458 17.908 -7.620 1.00 42.43 O ATOM 743 CB CYS A 51 5.574 18.092 -7.696 1.00 64.12 C ATOM 744 SG CYS A 51 7.270 18.619 -8.103 1.00 12.42 S ATOM 0 H CYS A 51 3.781 20.170 -7.397 1.00 52.11 H new ATOM 0 HA CYS A 51 4.881 18.611 -9.663 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.342 18.406 -6.678 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.530 17.003 -7.712 1.00 64.12 H new ATOM 749 N VAL A 52 3.061 16.920 -9.549 1.00 54.44 N ATOM 750 CA VAL A 52 1.899 16.040 -9.590 1.00 1.41 C ATOM 751 C VAL A 52 2.233 14.662 -9.029 1.00 35.23 C ATOM 752 O VAL A 52 3.354 14.176 -9.174 1.00 32.43 O ATOM 753 CB VAL A 52 1.364 15.882 -11.026 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.465 15.395 -11.955 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.176 14.932 -11.050 1.00 52.22 C ATOM 0 H VAL A 52 3.702 16.808 -10.334 1.00 54.44 H new ATOM 0 HA VAL A 52 1.129 16.504 -8.973 1.00 1.41 H new ATOM 0 HB VAL A 52 1.028 16.857 -11.380 1.00 54.13 H new ATOM 0 HG11 VAL A 52 2.069 15.289 -12.965 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.282 16.116 -11.960 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.834 14.430 -11.607 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.189 14.832 -12.072 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.484 13.955 -10.677 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.619 15.327 -10.418 1.00 52.22 H new ATOM 765 N LYS A 53 1.250 14.038 -8.388 1.00 51.52 N ATOM 766 CA LYS A 53 1.438 12.713 -7.806 1.00 13.22 C ATOM 767 C LYS A 53 2.819 12.589 -7.170 1.00 64.34 C ATOM 768 O LYS A 53 3.514 11.591 -7.362 1.00 33.52 O ATOM 769 CB LYS A 53 1.257 11.634 -8.875 1.00 33.14 C ATOM 770 CG LYS A 53 2.275 11.715 -10.000 1.00 4.22 C ATOM 771 CD LYS A 53 2.379 10.401 -10.754 1.00 55.13 C ATOM 772 CE LYS A 53 3.778 9.810 -10.655 1.00 4.23 C ATOM 773 NZ LYS A 53 4.137 9.029 -11.870 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.316 14.428 -8.258 1.00 51.52 H new ATOM 0 HA LYS A 53 0.687 12.575 -7.029 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.325 10.653 -8.404 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.255 11.716 -9.296 1.00 33.14 H new ATOM 0 HG2 LYS A 53 1.993 12.510 -10.690 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.250 11.979 -9.591 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.654 9.692 -10.353 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.124 10.560 -11.802 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.502 10.612 -10.512 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.839 9.166 -9.778 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.781 8.255 -11.608 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.275 8.633 -12.295 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.607 9.652 -12.557 1.00 64.11 H new ATOM 787 N LEU A 54 3.210 13.607 -6.411 1.00 73.42 N ATOM 788 CA LEU A 54 4.508 13.611 -5.746 1.00 32.35 C ATOM 789 C LEU A 54 4.515 12.649 -4.562 1.00 41.42 C ATOM 790 O LEU A 54 3.591 12.621 -3.748 1.00 13.33 O ATOM 791 CB LEU A 54 4.856 15.023 -5.272 1.00 4.33 C ATOM 792 CG LEU A 54 6.347 15.356 -5.194 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.001 15.203 -6.558 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.551 16.766 -4.658 1.00 71.44 C ATOM 0 H LEU A 54 2.647 14.440 -6.241 1.00 73.42 H new ATOM 0 HA LEU A 54 5.258 13.281 -6.464 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.379 15.738 -5.943 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.419 15.171 -4.285 1.00 4.33 H new ATOM 0 HG LEU A 54 6.820 14.655 -4.507 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.061 15.444 -6.482 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.886 14.176 -6.903 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.525 15.880 -7.268 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.617 16.986 -4.609 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.063 17.481 -5.320 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.119 16.842 -3.660 1.00 71.44 H new ATOM 806 N PRO A 55 5.582 11.843 -4.461 1.00 2.22 N ATOM 807 CA PRO A 55 5.737 10.868 -3.377 1.00 52.23 C ATOM 808 C PRO A 55 5.989 11.533 -2.028 1.00 61.32 C ATOM 809 O PRO A 55 6.634 12.579 -1.952 1.00 73.55 O ATOM 810 CB PRO A 55 6.959 10.051 -3.808 1.00 12.32 C ATOM 811 CG PRO A 55 7.736 10.968 -4.688 1.00 4.22 C ATOM 812 CD PRO A 55 6.720 11.823 -5.394 1.00 52.32 C ATOM 0 HA PRO A 55 4.836 10.271 -3.234 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.548 9.735 -2.947 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.663 9.147 -4.341 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.423 11.580 -4.104 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.338 10.406 -5.403 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.102 12.826 -5.584 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.441 11.401 -6.359 1.00 52.32 H new ATOM 820 N LYS A 56 5.477 10.920 -0.967 1.00 71.02 N ATOM 821 CA LYS A 56 5.647 11.453 0.380 1.00 11.21 C ATOM 822 C LYS A 56 7.126 11.588 0.729 1.00 14.11 C ATOM 823 O LYS A 56 7.516 12.476 1.485 1.00 22.21 O ATOM 824 CB LYS A 56 4.953 10.546 1.399 1.00 30.52 C ATOM 825 CG LYS A 56 3.464 10.814 1.535 1.00 75.11 C ATOM 826 CD LYS A 56 2.812 9.853 2.515 1.00 40.13 C ATOM 827 CE LYS A 56 1.319 10.112 2.641 1.00 75.31 C ATOM 828 NZ LYS A 56 0.719 9.362 3.779 1.00 44.22 N1+ ATOM 0 H LYS A 56 4.941 10.054 -1.013 1.00 71.02 H new ATOM 0 HA LYS A 56 5.192 12.443 0.413 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.102 9.506 1.108 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.428 10.676 2.372 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.307 11.839 1.870 1.00 75.11 H new ATOM 0 HG3 LYS A 56 2.986 10.721 0.560 1.00 75.11 H new ATOM 0 HD2 LYS A 56 2.978 8.827 2.185 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.283 9.953 3.493 1.00 40.13 H new ATOM 0 HE2 LYS A 56 1.146 11.179 2.778 1.00 75.31 H new ATOM 0 HE3 LYS A 56 0.821 9.825 1.715 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 -0.300 9.566 3.831 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 0.861 8.342 3.636 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.176 9.654 4.667 1.00 44.22 H new ATOM 842 N SER A 57 7.945 10.701 0.170 1.00 2.13 N ATOM 843 CA SER A 57 9.380 10.720 0.423 1.00 33.33 C ATOM 844 C SER A 57 9.958 12.109 0.168 1.00 62.13 C ATOM 845 O SER A 57 10.870 12.550 0.865 1.00 23.33 O ATOM 846 CB SER A 57 10.089 9.690 -0.458 1.00 1.10 C ATOM 847 OG SER A 57 10.294 10.194 -1.766 1.00 53.21 O ATOM 0 H SER A 57 7.638 9.961 -0.461 1.00 2.13 H new ATOM 0 HA SER A 57 9.543 10.464 1.470 1.00 33.33 H new ATOM 0 HB2 SER A 57 11.048 9.424 -0.013 1.00 1.10 H new ATOM 0 HB3 SER A 57 9.495 8.777 -0.505 1.00 1.10 H new ATOM 0 HG SER A 57 10.750 9.518 -2.309 1.00 53.21 H new ATOM 853 N GLU A 58 9.420 12.792 -0.838 1.00 1.11 N ATOM 854 CA GLU A 58 9.883 14.129 -1.187 1.00 12.11 C ATOM 855 C GLU A 58 9.301 15.171 -0.236 1.00 61.31 C ATOM 856 O GLU A 58 8.238 14.983 0.356 1.00 74.24 O ATOM 857 CB GLU A 58 9.498 14.467 -2.628 1.00 23.11 C ATOM 858 CG GLU A 58 10.173 13.580 -3.661 1.00 44.10 C ATOM 859 CD GLU A 58 11.669 13.813 -3.742 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.144 14.817 -3.171 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.364 12.991 -4.375 1.00 73.13 O1- ATOM 0 H GLU A 58 8.663 12.441 -1.425 1.00 1.11 H new ATOM 0 HA GLU A 58 10.969 14.145 -1.096 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.417 14.379 -2.737 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.756 15.507 -2.830 1.00 23.11 H new ATOM 0 HG2 GLU A 58 9.985 12.535 -3.416 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.727 13.763 -4.639 1.00 44.10 H new ATOM 868 N PRO A 59 10.012 16.298 -0.086 1.00 2.13 N ATOM 869 CA PRO A 59 9.586 17.393 0.791 1.00 51.42 C ATOM 870 C PRO A 59 8.360 18.124 0.253 1.00 2.41 C ATOM 871 O PRO A 59 8.032 18.017 -0.930 1.00 14.50 O ATOM 872 CB PRO A 59 10.799 18.327 0.808 1.00 51.43 C ATOM 873 CG PRO A 59 11.508 18.051 -0.473 1.00 64.20 C ATOM 874 CD PRO A 59 11.287 16.591 -0.761 1.00 62.41 C ATOM 0 HA PRO A 59 9.293 17.034 1.777 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.494 19.371 0.874 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.440 18.127 1.666 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.115 18.672 -1.278 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.571 18.276 -0.387 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.228 16.397 -1.832 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.099 15.977 -0.370 1.00 62.41 H new ATOM 882 N ILE A 60 7.686 18.863 1.127 1.00 53.33 N ATOM 883 CA ILE A 60 6.497 19.612 0.739 1.00 20.21 C ATOM 884 C ILE A 60 6.349 20.879 1.572 1.00 2.51 C ATOM 885 O ILE A 60 6.744 20.920 2.737 1.00 30.11 O ATOM 886 CB ILE A 60 5.223 18.760 0.888 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.162 18.133 2.282 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.177 17.683 -0.186 1.00 52.22 C ATOM 889 CD1 ILE A 60 3.909 17.323 2.526 1.00 71.21 C ATOM 0 H ILE A 60 7.943 18.959 2.109 1.00 53.33 H new ATOM 0 HA ILE A 60 6.622 19.883 -0.309 1.00 20.21 H new ATOM 0 HB ILE A 60 4.355 19.407 0.763 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.032 17.492 2.421 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.225 18.923 3.030 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.271 17.089 -0.067 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.178 18.151 -1.171 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.049 17.037 -0.091 1.00 52.22 H new ATOM 0 HD11 ILE A 60 3.934 16.909 3.534 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.034 17.965 2.419 1.00 71.21 H new ATOM 0 HD13 ILE A 60 3.854 16.511 1.801 1.00 71.21 H new ATOM 901 N LYS A 61 5.775 21.915 0.969 1.00 32.50 N ATOM 902 CA LYS A 61 5.570 23.184 1.655 1.00 54.02 C ATOM 903 C LYS A 61 4.860 22.974 2.988 1.00 22.45 C ATOM 904 O LYS A 61 3.821 22.319 3.053 1.00 4.10 O ATOM 905 CB LYS A 61 4.756 24.137 0.776 1.00 71.21 C ATOM 906 CG LYS A 61 4.357 25.422 1.480 1.00 71.34 C ATOM 907 CD LYS A 61 5.573 26.252 1.858 1.00 5.13 C ATOM 908 CE LYS A 61 5.183 27.464 2.689 1.00 15.45 C ATOM 909 NZ LYS A 61 6.196 28.552 2.592 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.443 21.900 0.005 1.00 32.50 H new ATOM 0 HA LYS A 61 6.548 23.625 1.850 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.337 24.385 -0.112 1.00 71.21 H new ATOM 0 HB3 LYS A 61 3.856 23.625 0.435 1.00 71.21 H new ATOM 0 HG2 LYS A 61 3.704 26.006 0.831 1.00 71.34 H new ATOM 0 HG3 LYS A 61 3.785 25.184 2.377 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.276 25.636 2.419 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.087 26.579 0.954 1.00 5.13 H new ATOM 0 HE2 LYS A 61 4.215 27.838 2.354 1.00 15.45 H new ATOM 0 HE3 LYS A 61 5.067 27.168 3.731 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 5.894 29.360 3.172 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 7.114 28.203 2.935 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 6.289 28.853 1.601 1.00 73.54 H new ATOM 923 N VAL A 62 5.429 23.535 4.051 1.00 2.00 N ATOM 924 CA VAL A 62 4.849 23.410 5.383 1.00 61.53 C ATOM 925 C VAL A 62 4.737 24.770 6.062 1.00 73.22 C ATOM 926 O VAL A 62 5.459 25.715 5.739 1.00 43.52 O ATOM 927 CB VAL A 62 5.683 22.471 6.273 1.00 74.52 C ATOM 928 CG1 VAL A 62 5.401 21.017 5.927 1.00 73.21 C ATOM 929 CG2 VAL A 62 7.166 22.783 6.133 1.00 54.44 C ATOM 0 H VAL A 62 6.290 24.080 4.015 1.00 2.00 H new ATOM 0 HA VAL A 62 3.853 22.987 5.256 1.00 61.53 H new ATOM 0 HB VAL A 62 5.397 22.634 7.312 1.00 74.52 H new ATOM 0 HG11 VAL A 62 6.000 20.368 6.566 1.00 73.21 H new ATOM 0 HG12 VAL A 62 4.343 20.804 6.083 1.00 73.21 H new ATOM 0 HG13 VAL A 62 5.658 20.835 4.883 1.00 73.21 H new ATOM 0 HG21 VAL A 62 7.741 22.110 6.769 1.00 54.44 H new ATOM 0 HG22 VAL A 62 7.470 22.649 5.095 1.00 54.44 H new ATOM 0 HG23 VAL A 62 7.351 23.814 6.435 1.00 54.44 H new ATOM 939 N PRO A 63 3.813 24.875 7.029 1.00 61.51 N ATOM 940 CA PRO A 63 3.585 26.116 7.776 1.00 21.53 C ATOM 941 C PRO A 63 4.743 26.449 8.712 1.00 73.24 C ATOM 942 O PRO A 63 5.074 25.672 9.605 1.00 41.53 O ATOM 943 CB PRO A 63 2.317 25.819 8.579 1.00 74.12 C ATOM 944 CG PRO A 63 2.298 24.336 8.723 1.00 15.31 C ATOM 945 CD PRO A 63 2.919 23.791 7.466 1.00 63.10 C ATOM 0 HA PRO A 63 3.495 26.979 7.116 1.00 21.53 H new ATOM 0 HB2 PRO A 63 2.340 26.311 9.551 1.00 74.12 H new ATOM 0 HB3 PRO A 63 1.427 26.178 8.061 1.00 74.12 H new ATOM 0 HG2 PRO A 63 2.859 24.022 9.603 1.00 15.31 H new ATOM 0 HG3 PRO A 63 1.279 23.969 8.846 1.00 15.31 H new ATOM 0 HD2 PRO A 63 3.469 22.869 7.656 1.00 63.10 H new ATOM 0 HD3 PRO A 63 2.166 23.563 6.712 1.00 63.10 H new ATOM 953 N GLY A 64 5.352 27.611 8.500 1.00 23.13 N ATOM 954 CA GLY A 64 6.466 28.028 9.333 1.00 11.10 C ATOM 955 C GLY A 64 6.986 29.402 8.962 1.00 34.11 C ATOM 956 O GLY A 64 6.276 30.400 9.094 1.00 32.33 O ATOM 0 H GLY A 64 5.095 28.272 7.767 1.00 23.13 H new ATOM 0 HA2 GLY A 64 6.153 28.031 10.377 1.00 11.10 H new ATOM 0 HA3 GLY A 64 7.274 27.301 9.244 1.00 11.10 H new ATOM 960 N LYS A 65 8.229 29.457 8.498 1.00 42.31 N ATOM 961 CA LYS A 65 8.846 30.718 8.106 1.00 23.03 C ATOM 962 C LYS A 65 10.060 30.478 7.214 1.00 62.50 C ATOM 963 O LYS A 65 11.071 29.937 7.658 1.00 5.15 O ATOM 964 CB LYS A 65 9.262 31.513 9.347 1.00 60.32 C ATOM 965 CG LYS A 65 8.225 32.530 9.794 1.00 40.14 C ATOM 966 CD LYS A 65 8.856 33.651 10.603 1.00 53.31 C ATOM 967 CE LYS A 65 9.263 34.817 9.716 1.00 23.22 C ATOM 968 NZ LYS A 65 8.113 35.718 9.423 1.00 71.43 N1+ ATOM 0 H LYS A 65 8.830 28.641 8.384 1.00 42.31 H new ATOM 0 HA LYS A 65 8.111 31.292 7.542 1.00 23.03 H new ATOM 0 HB2 LYS A 65 9.454 30.819 10.165 1.00 60.32 H new ATOM 0 HB3 LYS A 65 10.199 32.029 9.140 1.00 60.32 H new ATOM 0 HG2 LYS A 65 7.724 32.948 8.921 1.00 40.14 H new ATOM 0 HG3 LYS A 65 7.461 32.033 10.393 1.00 40.14 H new ATOM 0 HD2 LYS A 65 8.151 33.996 11.359 1.00 53.31 H new ATOM 0 HD3 LYS A 65 9.731 33.272 11.132 1.00 53.31 H new ATOM 0 HE2 LYS A 65 10.055 35.385 10.204 1.00 23.22 H new ATOM 0 HE3 LYS A 65 9.674 34.436 8.781 1.00 23.22 H new ATOM 0 HZ1 LYS A 65 8.431 36.500 8.816 1.00 71.43 H new ATOM 0 HZ2 LYS A 65 7.367 35.182 8.935 1.00 71.43 H new ATOM 0 HZ3 LYS A 65 7.737 36.102 10.313 1.00 71.43 H new ATOM 982 N CYS A 66 9.951 30.885 5.954 1.00 13.03 N ATOM 983 CA CYS A 66 11.038 30.716 4.998 1.00 2.42 C ATOM 984 C CYS A 66 12.193 31.664 5.313 1.00 75.11 C ATOM 985 O CYS A 66 11.978 32.822 5.669 1.00 61.03 O ATOM 986 CB CYS A 66 10.538 30.960 3.574 1.00 55.55 C ATOM 987 SG CYS A 66 11.858 31.020 2.321 1.00 51.12 S ATOM 0 H CYS A 66 9.119 31.335 5.571 1.00 13.03 H new ATOM 0 HA CYS A 66 11.400 29.691 5.077 1.00 2.42 H new ATOM 0 HB2 CYS A 66 9.835 30.171 3.307 1.00 55.55 H new ATOM 0 HB3 CYS A 66 9.987 31.900 3.550 1.00 55.55 H new ATOM 992 N HIS A 67 13.416 31.163 5.178 1.00 0.03 N ATOM 993 CA HIS A 67 14.604 31.965 5.447 1.00 61.43 C ATOM 994 C HIS A 67 15.470 32.091 4.197 1.00 44.01 C ATOM 995 O HIS A 67 15.898 33.187 3.836 1.00 74.20 O ATOM 996 CB HIS A 67 15.418 31.344 6.584 1.00 61.53 C ATOM 997 CG HIS A 67 16.054 30.038 6.221 1.00 41.11 C ATOM 998 ND1 HIS A 67 17.263 29.947 5.564 1.00 2.41 N ATOM 999 CD2 HIS A 67 15.644 28.765 6.429 1.00 62.21 C ATOM 1000 CE1 HIS A 67 17.568 28.675 5.382 1.00 4.43 C ATOM 1001 NE2 HIS A 67 16.601 27.937 5.897 1.00 3.04 N ATOM 0 H HIS A 67 13.611 30.206 4.884 1.00 0.03 H new ATOM 0 HA HIS A 67 14.279 32.962 5.744 1.00 61.43 H new ATOM 0 HB2 HIS A 67 16.195 32.045 6.888 1.00 61.53 H new ATOM 0 HB3 HIS A 67 14.768 31.195 7.446 1.00 61.53 H new ATOM 0 HD2 HIS A 67 14.733 28.458 6.922 1.00 62.21 H new ATOM 0 HE1 HIS A 67 18.457 28.302 4.895 1.00 4.43 H new ATOM 0 HE2 HIS A 67 16.570 26.917 5.899 1.00 3.04 H new TER 1009 HIS A 67