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 180:sc= 0 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -2.98! C(o=-3!,f=-4!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 120:sc= -0.417 USER MOD Single : A 11 GLN : amide:sc= -2.29! C(o=-2.3!,f=-3.8!) USER MOD Single : A 13 HIS : no HD1:sc= -0.105 X(o=-0.11,f=-0.008) USER MOD Single : A 14 ASN : amide:sc= -0.595 K(o=-0.6,f=-1.9!) USER MOD Single : A 18 HIS : no HE2:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 23 SER OG : rot -160:sc= -0.226 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.41 X(o=-0.41,f=-0.034) USER MOD Single : A 31 LYS NZ :NH3+ 161:sc= -0.028 (180deg=-0.271) USER MOD Single : A 36 SER OG : rot -35:sc= 0.309 USER MOD Single : A 40 LYS NZ :NH3+ 174:sc= 0.078 (180deg=0.0705) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -1.44 K(o=-1.4,f=-2.4) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -167:sc= -0.0163 (180deg=-0.192) USER MOD Single : A 65 LYS NZ :NH3+ -156:sc= -0.113 (180deg=-0.507) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=-0.0035) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.504 -0.406 -0.559 1.00 65.20 N ATOM 2 CA GLY A 1 2.592 -0.300 -1.513 1.00 3.41 C ATOM 3 C GLY A 1 2.878 1.136 -1.909 1.00 71.31 C ATOM 4 O GLY A 1 3.281 1.947 -1.075 1.00 21.23 O ATOM 0 H1 GLY A 1 1.348 -1.406 -0.320 1.00 65.20 H new ATOM 0 H2 GLY A 1 1.746 0.122 0.304 1.00 65.20 H new ATOM 0 H3 GLY A 1 0.637 -0.010 -0.976 1.00 65.20 H new ATOM 0 HA2 GLY A 1 3.492 -0.741 -1.084 1.00 3.41 H new ATOM 0 HA3 GLY A 1 2.347 -0.878 -2.404 1.00 3.41 H new ATOM 8 N GLU A 2 2.670 1.450 -3.183 1.00 21.04 N ATOM 9 CA GLU A 2 2.910 2.797 -3.687 1.00 40.32 C ATOM 10 C GLU A 2 1.838 3.763 -3.191 1.00 54.04 C ATOM 11 O GLU A 2 0.695 3.371 -2.961 1.00 10.34 O ATOM 12 CB GLU A 2 2.943 2.796 -5.216 1.00 1.11 C ATOM 13 CG GLU A 2 3.856 3.857 -5.808 1.00 53.43 C ATOM 14 CD GLU A 2 3.953 3.768 -7.318 1.00 3.41 C ATOM 15 OE1 GLU A 2 5.053 4.008 -7.858 1.00 62.15 O ATOM 16 OE2 GLU A 2 2.928 3.458 -7.961 1.00 65.32 O1- ATOM 0 H GLU A 2 2.336 0.790 -3.885 1.00 21.04 H new ATOM 0 HA GLU A 2 3.877 3.130 -3.311 1.00 40.32 H new ATOM 0 HB2 GLU A 2 3.268 1.815 -5.563 1.00 1.11 H new ATOM 0 HB3 GLU A 2 1.932 2.948 -5.593 1.00 1.11 H new ATOM 0 HG2 GLU A 2 3.488 4.844 -5.529 1.00 53.43 H new ATOM 0 HG3 GLU A 2 4.852 3.755 -5.377 1.00 53.43 H new ATOM 23 N GLU A 3 2.218 5.027 -3.027 1.00 31.33 N ATOM 24 CA GLU A 3 1.290 6.048 -2.558 1.00 74.33 C ATOM 25 C GLU A 3 1.839 7.446 -2.822 1.00 15.31 C ATOM 26 O GLU A 3 2.945 7.782 -2.398 1.00 33.44 O ATOM 27 CB GLU A 3 1.016 5.871 -1.062 1.00 41.00 C ATOM 28 CG GLU A 3 2.274 5.867 -0.210 1.00 12.42 C ATOM 29 CD GLU A 3 1.991 5.552 1.246 1.00 3.15 C ATOM 30 OE1 GLU A 3 2.331 4.435 1.688 1.00 24.20 O ATOM 31 OE2 GLU A 3 1.430 6.423 1.944 1.00 64.54 O1- ATOM 0 H GLU A 3 3.162 5.367 -3.212 1.00 31.33 H new ATOM 0 HA GLU A 3 0.356 5.933 -3.108 1.00 74.33 H new ATOM 0 HB2 GLU A 3 0.361 6.674 -0.724 1.00 41.00 H new ATOM 0 HB3 GLU A 3 0.480 4.935 -0.908 1.00 41.00 H new ATOM 0 HG2 GLU A 3 2.975 5.133 -0.607 1.00 12.42 H new ATOM 0 HG3 GLU A 3 2.759 6.841 -0.280 1.00 12.42 H new ATOM 38 N VAL A 4 1.059 8.258 -3.529 1.00 5.35 N ATOM 39 CA VAL A 4 1.465 9.621 -3.852 1.00 45.52 C ATOM 40 C VAL A 4 0.279 10.575 -3.799 1.00 52.14 C ATOM 41 O VAL A 4 -0.876 10.147 -3.778 1.00 72.32 O ATOM 42 CB VAL A 4 2.112 9.698 -5.248 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.502 9.081 -5.228 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.230 9.012 -6.281 1.00 74.25 C ATOM 0 H VAL A 4 0.142 7.995 -3.889 1.00 5.35 H new ATOM 0 HA VAL A 4 2.199 9.919 -3.103 1.00 45.52 H new ATOM 0 HB VAL A 4 2.211 10.747 -5.526 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.943 9.145 -6.223 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.129 9.620 -4.518 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.432 8.035 -4.929 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.702 9.075 -7.262 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.098 7.965 -6.009 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.258 9.504 -6.313 1.00 74.25 H new ATOM 54 N ARG A 5 0.570 11.872 -3.778 1.00 24.13 N ATOM 55 CA ARG A 5 -0.474 12.889 -3.727 1.00 15.21 C ATOM 56 C ARG A 5 -0.008 14.180 -4.393 1.00 32.42 C ATOM 57 O ARG A 5 1.192 14.420 -4.532 1.00 12.31 O ATOM 58 CB ARG A 5 -0.875 13.166 -2.277 1.00 13.41 C ATOM 59 CG ARG A 5 0.032 14.162 -1.573 1.00 5.20 C ATOM 60 CD ARG A 5 1.472 13.676 -1.541 1.00 11.11 C ATOM 61 NE ARG A 5 2.174 14.126 -0.341 1.00 23.40 N ATOM 62 CZ ARG A 5 3.497 14.199 -0.247 1.00 63.22 C ATOM 63 NH1 ARG A 5 4.258 13.857 -1.278 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 4.062 14.617 0.878 1.00 4.23 N ATOM 0 H ARG A 5 1.520 12.243 -3.796 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.340 12.512 -4.271 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.898 13.542 -2.258 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.870 12.228 -1.722 1.00 13.41 H new ATOM 0 HG2 ARG A 5 -0.017 15.124 -2.083 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.322 14.322 -0.555 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.488 12.587 -1.584 1.00 11.11 H new ATOM 0 HD3 ARG A 5 1.997 14.038 -2.425 1.00 11.11 H new ATOM 0 HE ARG A 5 1.617 14.399 0.469 1.00 23.40 H new ATOM 0 HH11 ARG A 5 3.828 13.537 -2.146 1.00 24.44 H new ATOM 0 HH12 ARG A 5 5.274 13.914 -1.203 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.480 14.883 1.673 1.00 4.23 H new ATOM 0 HH22 ARG A 5 5.078 14.672 0.948 1.00 4.23 H new ATOM 78 N ASP A 6 -0.963 15.008 -4.801 1.00 51.41 N ATOM 79 CA ASP A 6 -0.652 16.275 -5.452 1.00 61.20 C ATOM 80 C ASP A 6 -0.476 17.386 -4.422 1.00 34.20 C ATOM 81 O ASP A 6 -1.420 17.748 -3.719 1.00 22.31 O ATOM 82 CB ASP A 6 -1.755 16.649 -6.442 1.00 32.32 C ATOM 83 CG ASP A 6 -3.141 16.501 -5.848 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.762 17.536 -5.524 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.606 15.351 -5.707 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.960 14.824 -4.692 1.00 51.41 H new ATOM 0 HA ASP A 6 0.286 16.156 -5.995 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.611 17.679 -6.769 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.673 16.019 -7.328 1.00 32.32 H new ATOM 90 N ALA A 7 0.737 17.922 -4.337 1.00 44.54 N ATOM 91 CA ALA A 7 1.035 18.991 -3.393 1.00 31.34 C ATOM 92 C ALA A 7 2.153 19.888 -3.915 1.00 23.34 C ATOM 93 O ALA A 7 2.889 19.512 -4.827 1.00 10.40 O ATOM 94 CB ALA A 7 1.411 18.411 -2.038 1.00 73.55 C ATOM 0 H ALA A 7 1.529 17.633 -4.911 1.00 44.54 H new ATOM 0 HA ALA A 7 0.138 19.600 -3.278 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.631 19.222 -1.343 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.581 17.818 -1.653 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.291 17.777 -2.145 1.00 73.55 H new ATOM 100 N TYR A 8 2.274 21.075 -3.331 1.00 72.00 N ATOM 101 CA TYR A 8 3.301 22.027 -3.740 1.00 3.53 C ATOM 102 C TYR A 8 4.657 21.650 -3.153 1.00 63.13 C ATOM 103 O TYR A 8 4.859 21.711 -1.939 1.00 53.40 O ATOM 104 CB TYR A 8 2.918 23.442 -3.303 1.00 74.04 C ATOM 105 CG TYR A 8 2.122 24.203 -4.339 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.735 24.261 -4.275 1.00 12.54 C ATOM 107 CD2 TYR A 8 2.758 24.861 -5.385 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.005 24.955 -5.220 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.036 25.557 -6.334 1.00 31.13 C ATOM 110 CZ TYR A 8 0.660 25.601 -6.248 1.00 21.21 C ATOM 111 OH TYR A 8 -0.063 26.293 -7.193 1.00 41.15 O ATOM 0 H TYR A 8 1.674 21.401 -2.573 1.00 72.00 H new ATOM 0 HA TYR A 8 3.375 21.998 -4.827 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.338 23.384 -2.382 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.826 24.000 -3.073 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.219 23.755 -3.473 1.00 12.54 H new ATOM 0 HD2 TYR A 8 3.835 24.827 -5.457 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -1.072 24.992 -5.155 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.546 26.064 -7.140 1.00 31.13 H new ATOM 0 HH TYR A 8 0.206 27.235 -7.185 1.00 41.15 H new ATOM 121 N ILE A 9 5.584 21.262 -4.023 1.00 23.20 N ATOM 122 CA ILE A 9 6.922 20.877 -3.591 1.00 33.42 C ATOM 123 C ILE A 9 7.679 22.071 -3.019 1.00 11.44 C ATOM 124 O ILE A 9 7.464 23.211 -3.429 1.00 25.41 O ATOM 125 CB ILE A 9 7.736 20.276 -4.752 1.00 34.14 C ATOM 126 CG1 ILE A 9 8.980 19.564 -4.216 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.127 21.362 -5.743 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.830 18.937 -5.298 1.00 31.21 C ATOM 0 H ILE A 9 5.433 21.206 -5.030 1.00 23.20 H new ATOM 0 HA ILE A 9 6.799 20.122 -2.815 1.00 33.42 H new ATOM 0 HB ILE A 9 7.116 19.544 -5.270 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.585 20.278 -3.658 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.671 18.790 -3.513 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.702 20.921 -6.558 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.228 21.829 -6.145 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.732 22.115 -5.238 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.694 18.450 -4.846 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.241 18.198 -5.841 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.169 19.710 -5.988 1.00 31.21 H new ATOM 140 N ALA A 10 8.568 21.799 -2.068 1.00 23.32 N ATOM 141 CA ALA A 10 9.361 22.850 -1.442 1.00 32.12 C ATOM 142 C ALA A 10 10.727 22.326 -1.015 1.00 53.24 C ATOM 143 O ALA A 10 10.836 21.232 -0.460 1.00 73.00 O ATOM 144 CB ALA A 10 8.618 23.429 -0.246 1.00 34.32 C ATOM 0 H ALA A 10 8.757 20.861 -1.715 1.00 23.32 H new ATOM 0 HA ALA A 10 9.518 23.640 -2.177 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.221 24.213 0.212 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.668 23.849 -0.576 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.432 22.641 0.483 1.00 34.32 H new ATOM 150 N GLN A 11 11.766 23.113 -1.277 1.00 45.11 N ATOM 151 CA GLN A 11 13.126 22.726 -0.920 1.00 42.22 C ATOM 152 C GLN A 11 13.203 22.291 0.539 1.00 4.13 C ATOM 153 O GLN A 11 12.359 22.644 1.363 1.00 10.31 O ATOM 154 CB GLN A 11 14.091 23.885 -1.171 1.00 62.51 C ATOM 155 CG GLN A 11 13.556 25.233 -0.714 1.00 14.52 C ATOM 156 CD GLN A 11 14.605 26.326 -0.763 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.144 26.732 0.266 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.902 26.807 -1.965 1.00 51.20 N ATOM 0 H GLN A 11 11.692 24.022 -1.735 1.00 45.11 H new ATOM 0 HA GLN A 11 13.413 21.882 -1.547 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.030 23.683 -0.656 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.316 23.935 -2.236 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.712 25.517 -1.343 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.178 25.143 0.304 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.430 26.441 -2.792 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.602 27.543 -2.061 1.00 51.20 H new ATOM 167 N PRO A 12 14.240 21.506 0.869 1.00 25.12 N ATOM 168 CA PRO A 12 14.452 21.006 2.231 1.00 33.44 C ATOM 169 C PRO A 12 14.856 22.114 3.198 1.00 51.53 C ATOM 170 O PRO A 12 14.928 21.899 4.409 1.00 15.13 O ATOM 171 CB PRO A 12 15.592 19.999 2.065 1.00 64.03 C ATOM 172 CG PRO A 12 16.323 20.450 0.849 1.00 75.42 C ATOM 173 CD PRO A 12 15.284 21.046 -0.061 1.00 64.31 C ATOM 0 HA PRO A 12 13.544 20.576 2.654 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.244 19.992 2.939 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.210 18.985 1.944 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.087 21.185 1.103 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.831 19.615 0.367 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.689 21.869 -0.649 1.00 64.31 H new ATOM 0 HD3 PRO A 12 14.898 20.310 -0.766 1.00 64.31 H new ATOM 181 N HIS A 13 15.119 23.299 2.658 1.00 20.30 N ATOM 182 CA HIS A 13 15.515 24.441 3.474 1.00 41.11 C ATOM 183 C HIS A 13 14.306 25.301 3.829 1.00 63.24 C ATOM 184 O HIS A 13 14.413 26.521 3.950 1.00 43.00 O ATOM 185 CB HIS A 13 16.555 25.285 2.738 1.00 74.54 C ATOM 186 CG HIS A 13 17.947 24.737 2.833 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.845 24.778 1.787 1.00 54.22 N ATOM 188 CD2 HIS A 13 18.593 24.136 3.859 1.00 11.51 C ATOM 189 CE1 HIS A 13 19.983 24.223 2.165 1.00 12.20 C ATOM 190 NE2 HIS A 13 19.856 23.826 3.418 1.00 72.22 N ATOM 0 H HIS A 13 15.065 23.494 1.658 1.00 20.30 H new ATOM 0 HA HIS A 13 15.953 24.061 4.397 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.273 25.359 1.688 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.543 26.297 3.144 1.00 74.54 H new ATOM 0 HD2 HIS A 13 18.190 23.937 4.841 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.866 24.113 1.553 1.00 12.20 H new ATOM 0 HE2 HIS A 13 20.579 23.364 3.969 1.00 72.22 H new ATOM 198 N ASN A 14 13.155 24.655 3.995 1.00 44.24 N ATOM 199 CA ASN A 14 11.925 25.361 4.335 1.00 10.33 C ATOM 200 C ASN A 14 11.698 26.542 3.396 1.00 72.31 C ATOM 201 O ASN A 14 11.878 27.698 3.780 1.00 70.12 O ATOM 202 CB ASN A 14 11.977 25.850 5.784 1.00 64.32 C ATOM 203 CG ASN A 14 10.617 26.281 6.297 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.466 27.373 6.845 1.00 31.52 O ATOM 205 ND2 ASN A 14 9.619 25.424 6.122 1.00 73.01 N ATOM 0 H ASN A 14 13.049 23.645 3.900 1.00 44.24 H new ATOM 0 HA ASN A 14 11.093 24.665 4.223 1.00 10.33 H new ATOM 0 HB2 ASN A 14 12.367 25.055 6.419 1.00 64.32 H new ATOM 0 HB3 ASN A 14 12.672 26.686 5.858 1.00 64.32 H new ATOM 0 HD21 ASN A 14 8.681 25.660 6.447 1.00 73.01 H new ATOM 0 HD22 ASN A 14 9.790 24.530 5.662 1.00 73.01 H new ATOM 212 N CYS A 15 11.300 26.243 2.164 1.00 23.22 N ATOM 213 CA CYS A 15 11.047 27.278 1.170 1.00 52.52 C ATOM 214 C CYS A 15 10.489 26.673 -0.116 1.00 64.23 C ATOM 215 O CYS A 15 10.657 25.482 -0.378 1.00 41.43 O ATOM 216 CB CYS A 15 12.334 28.049 0.867 1.00 4.23 C ATOM 217 SG CYS A 15 12.141 29.860 0.898 1.00 14.13 S ATOM 0 H CYS A 15 11.146 25.292 1.830 1.00 23.22 H new ATOM 0 HA CYS A 15 10.307 27.966 1.579 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.095 27.763 1.593 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.701 27.750 -0.115 1.00 4.23 H new ATOM 222 N VAL A 16 9.826 27.503 -0.915 1.00 5.22 N ATOM 223 CA VAL A 16 9.245 27.051 -2.173 1.00 34.21 C ATOM 224 C VAL A 16 10.280 27.065 -3.293 1.00 23.20 C ATOM 225 O VAL A 16 10.927 28.082 -3.541 1.00 3.23 O ATOM 226 CB VAL A 16 8.048 27.928 -2.585 1.00 4.24 C ATOM 227 CG1 VAL A 16 6.893 27.749 -1.610 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.462 29.389 -2.671 1.00 65.42 C ATOM 0 H VAL A 16 9.678 28.492 -0.713 1.00 5.22 H new ATOM 0 HA VAL A 16 8.900 26.029 -2.013 1.00 34.21 H new ATOM 0 HB VAL A 16 7.711 27.611 -3.572 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.057 28.377 -1.918 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.580 26.705 -1.604 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.214 28.037 -0.609 1.00 44.15 H new ATOM 0 HG21 VAL A 16 7.604 29.994 -2.963 1.00 65.42 H new ATOM 0 HG22 VAL A 16 8.826 29.722 -1.699 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.253 29.500 -3.412 1.00 65.42 H new ATOM 238 N TYR A 17 10.430 25.929 -3.965 1.00 10.42 N ATOM 239 CA TYR A 17 11.388 25.810 -5.058 1.00 71.41 C ATOM 240 C TYR A 17 11.195 26.929 -6.078 1.00 4.35 C ATOM 241 O TYR A 17 10.090 27.146 -6.576 1.00 21.23 O ATOM 242 CB TYR A 17 11.243 24.451 -5.745 1.00 51.22 C ATOM 243 CG TYR A 17 12.149 23.384 -5.171 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.524 23.430 -5.373 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.632 22.329 -4.429 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.355 22.458 -4.852 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.456 21.354 -3.903 1.00 33.02 C ATOM 248 CZ TYR A 17 13.817 21.422 -4.117 1.00 74.11 C ATOM 249 OH TYR A 17 14.641 20.452 -3.596 1.00 13.03 O ATOM 0 H TYR A 17 9.901 25.078 -3.772 1.00 10.42 H new ATOM 0 HA TYR A 17 12.390 25.894 -4.638 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.208 24.120 -5.663 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.458 24.565 -6.808 1.00 51.22 H new ATOM 0 HD1 TYR A 17 13.949 24.240 -5.947 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.567 22.271 -4.261 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.421 22.509 -5.019 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.037 20.542 -3.327 1.00 33.02 H new ATOM 0 HH TYR A 17 14.104 19.796 -3.105 1.00 13.03 H new ATOM 259 N HIS A 18 12.278 27.637 -6.382 1.00 2.15 N ATOM 260 CA HIS A 18 12.230 28.733 -7.342 1.00 25.13 C ATOM 261 C HIS A 18 12.579 28.243 -8.745 1.00 34.34 C ATOM 262 O HIS A 18 13.734 27.926 -9.033 1.00 5.11 O ATOM 263 CB HIS A 18 13.190 29.847 -6.926 1.00 63.44 C ATOM 264 CG HIS A 18 12.760 31.209 -7.377 1.00 32.20 C ATOM 265 ND1 HIS A 18 13.162 31.768 -8.571 1.00 31.11 N ATOM 266 CD2 HIS A 18 11.956 32.124 -6.787 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.626 32.969 -8.695 1.00 22.43 C ATOM 268 NE2 HIS A 18 11.889 33.209 -7.626 1.00 54.14 N ATOM 0 H HIS A 18 13.199 27.471 -5.977 1.00 2.15 H new ATOM 0 HA HIS A 18 11.213 29.126 -7.355 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.285 29.846 -5.840 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.179 29.634 -7.333 1.00 63.44 H new ATOM 0 HD1 HIS A 18 13.777 31.324 -9.252 1.00 31.11 H new ATOM 0 HD2 HIS A 18 11.459 32.020 -5.834 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.767 33.641 -9.529 1.00 22.43 H new ATOM 276 N CYS A 19 11.574 28.182 -9.612 1.00 2.52 N ATOM 277 CA CYS A 19 11.774 27.729 -10.984 1.00 24.10 C ATOM 278 C CYS A 19 11.709 28.902 -11.958 1.00 23.20 C ATOM 279 O CYS A 19 10.884 29.803 -11.809 1.00 71.55 O ATOM 280 CB CYS A 19 10.721 26.684 -11.357 1.00 20.25 C ATOM 281 SG CYS A 19 9.027 27.345 -11.477 1.00 31.33 S ATOM 0 H CYS A 19 10.613 28.440 -9.389 1.00 2.52 H new ATOM 0 HA CYS A 19 12.764 27.277 -11.051 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.993 26.235 -12.312 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.737 25.887 -10.614 1.00 20.25 H new ATOM 286 N PHE A 20 12.587 28.884 -12.956 1.00 1.22 N ATOM 287 CA PHE A 20 12.631 29.945 -13.955 1.00 62.03 C ATOM 288 C PHE A 20 11.424 29.865 -14.887 1.00 32.04 C ATOM 289 O PHE A 20 10.840 30.886 -15.250 1.00 51.42 O ATOM 290 CB PHE A 20 13.924 29.856 -14.768 1.00 3.44 C ATOM 291 CG PHE A 20 15.100 30.508 -14.098 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.176 31.886 -13.991 1.00 33.41 C ATOM 293 CD2 PHE A 20 16.129 29.740 -13.576 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.257 32.489 -13.374 1.00 64.35 C ATOM 295 CE2 PHE A 20 17.211 30.337 -12.958 1.00 62.42 C ATOM 296 CZ PHE A 20 17.276 31.713 -12.858 1.00 23.52 C ATOM 0 H PHE A 20 13.277 28.146 -13.094 1.00 1.22 H new ATOM 0 HA PHE A 20 12.603 30.902 -13.434 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.156 28.807 -14.952 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.765 30.323 -15.740 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.382 32.497 -14.394 1.00 33.41 H new ATOM 0 HD2 PHE A 20 16.085 28.664 -13.653 1.00 62.53 H new ATOM 0 HE1 PHE A 20 16.304 33.565 -13.296 1.00 64.35 H new ATOM 0 HE2 PHE A 20 18.006 29.728 -12.553 1.00 62.42 H new ATOM 0 HZ PHE A 20 18.122 32.181 -12.377 1.00 23.52 H new ATOM 306 N ARG A 21 11.059 28.646 -15.269 1.00 72.23 N ATOM 307 CA ARG A 21 9.925 28.433 -16.159 1.00 64.43 C ATOM 308 C ARG A 21 9.306 27.057 -15.931 1.00 41.34 C ATOM 309 O ARG A 21 9.829 26.250 -15.164 1.00 12.13 O ATOM 310 CB ARG A 21 10.360 28.572 -17.619 1.00 13.25 C ATOM 311 CG ARG A 21 11.306 27.475 -18.079 1.00 71.02 C ATOM 312 CD ARG A 21 12.312 27.996 -19.094 1.00 12.14 C ATOM 313 NE ARG A 21 11.673 28.792 -20.139 1.00 75.33 N ATOM 314 CZ ARG A 21 11.043 28.265 -21.183 1.00 53.01 C ATOM 315 NH1 ARG A 21 10.967 26.948 -21.321 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 10.487 29.055 -22.091 1.00 72.12 N ATOM 0 H ARG A 21 11.532 27.791 -14.976 1.00 72.23 H new ATOM 0 HA ARG A 21 9.175 29.192 -15.937 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.475 28.567 -18.255 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.845 29.539 -17.755 1.00 13.25 H new ATOM 0 HG2 ARG A 21 11.835 27.065 -17.219 1.00 71.02 H new ATOM 0 HG3 ARG A 21 10.732 26.659 -18.519 1.00 71.02 H new ATOM 0 HD2 ARG A 21 13.061 28.602 -18.584 1.00 12.14 H new ATOM 0 HD3 ARG A 21 12.837 27.156 -19.548 1.00 12.14 H new ATOM 0 HE ARG A 21 11.713 29.808 -20.063 1.00 75.33 H new ATOM 0 HH11 ARG A 21 11.393 26.337 -20.624 1.00 53.34 H new ATOM 0 HH12 ARG A 21 10.483 26.546 -22.124 1.00 53.34 H new ATOM 0 HH21 ARG A 21 10.543 30.068 -21.988 1.00 72.12 H new ATOM 0 HH22 ARG A 21 10.003 28.650 -22.892 1.00 72.12 H new ATOM 330 N ASP A 22 8.190 26.797 -16.603 1.00 32.34 N ATOM 331 CA ASP A 22 7.500 25.519 -16.474 1.00 53.30 C ATOM 332 C ASP A 22 8.423 24.363 -16.845 1.00 14.34 C ATOM 333 O ASP A 22 8.384 23.300 -16.226 1.00 45.40 O ATOM 334 CB ASP A 22 6.253 25.497 -17.359 1.00 24.22 C ATOM 335 CG ASP A 22 5.198 26.485 -16.899 1.00 74.52 C ATOM 336 OD1 ASP A 22 5.333 27.686 -17.211 1.00 72.24 O ATOM 337 OD2 ASP A 22 4.237 26.056 -16.227 1.00 53.43 O1- ATOM 0 H ASP A 22 7.744 27.454 -17.243 1.00 32.34 H new ATOM 0 HA ASP A 22 7.199 25.400 -15.433 1.00 53.30 H new ATOM 0 HB2 ASP A 22 6.536 25.725 -18.387 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.830 24.493 -17.360 1.00 24.22 H new ATOM 342 N SER A 23 9.252 24.579 -17.862 1.00 23.20 N ATOM 343 CA SER A 23 10.183 23.553 -18.321 1.00 72.40 C ATOM 344 C SER A 23 11.116 23.124 -17.193 1.00 44.53 C ATOM 345 O SER A 23 11.456 21.947 -17.068 1.00 32.24 O ATOM 346 CB SER A 23 11.000 24.069 -19.505 1.00 11.41 C ATOM 347 OG SER A 23 10.166 24.355 -20.614 1.00 23.33 O ATOM 0 H SER A 23 9.298 25.454 -18.384 1.00 23.20 H new ATOM 0 HA SER A 23 9.603 22.687 -18.640 1.00 72.40 H new ATOM 0 HB2 SER A 23 11.542 24.968 -19.212 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.745 23.326 -19.788 1.00 11.41 H new ATOM 0 HG SER A 23 10.705 24.373 -21.432 1.00 23.33 H new ATOM 353 N TYR A 24 11.526 24.086 -16.373 1.00 12.22 N ATOM 354 CA TYR A 24 12.422 23.809 -15.257 1.00 20.13 C ATOM 355 C TYR A 24 11.749 22.904 -14.230 1.00 30.23 C ATOM 356 O TYR A 24 12.244 21.820 -13.919 1.00 61.42 O ATOM 357 CB TYR A 24 12.862 25.115 -14.593 1.00 13.24 C ATOM 358 CG TYR A 24 14.011 24.945 -13.626 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.782 24.678 -12.282 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.329 25.053 -14.057 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.829 24.523 -11.395 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.383 24.898 -13.177 1.00 2.14 C ATOM 363 CZ TYR A 24 16.128 24.633 -11.848 1.00 35.33 C ATOM 364 OH TYR A 24 17.175 24.480 -10.968 1.00 25.32 O ATOM 0 H TYR A 24 11.252 25.065 -16.461 1.00 12.22 H new ATOM 0 HA TYR A 24 13.300 23.294 -15.648 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.151 25.827 -15.366 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.013 25.547 -14.063 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.767 24.590 -11.924 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.532 25.262 -15.097 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.633 24.317 -10.353 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.401 24.984 -13.528 1.00 2.14 H new ATOM 0 HH TYR A 24 18.023 24.586 -11.447 1.00 25.32 H new ATOM 374 N CYS A 25 10.615 23.357 -13.706 1.00 2.20 N ATOM 375 CA CYS A 25 9.871 22.590 -12.713 1.00 1.24 C ATOM 376 C CYS A 25 9.443 21.239 -13.279 1.00 44.44 C ATOM 377 O CYS A 25 9.410 20.237 -12.564 1.00 64.14 O ATOM 378 CB CYS A 25 8.641 23.374 -12.249 1.00 55.10 C ATOM 379 SG CYS A 25 7.539 22.440 -11.140 1.00 3.34 S ATOM 0 H CYS A 25 10.191 24.251 -13.952 1.00 2.20 H new ATOM 0 HA CYS A 25 10.526 22.416 -11.859 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.971 24.278 -11.738 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.074 23.691 -13.124 1.00 55.10 H new ATOM 384 N ASN A 26 9.115 21.220 -14.567 1.00 22.11 N ATOM 385 CA ASN A 26 8.689 19.992 -15.229 1.00 51.12 C ATOM 386 C ASN A 26 9.733 18.893 -15.062 1.00 34.54 C ATOM 387 O ASN A 26 9.443 17.820 -14.533 1.00 70.34 O ATOM 388 CB ASN A 26 8.436 20.251 -16.715 1.00 71.33 C ATOM 389 CG ASN A 26 8.416 18.972 -17.529 1.00 10.33 C ATOM 390 OD1 ASN A 26 9.015 18.897 -18.603 1.00 1.52 O ATOM 391 ND2 ASN A 26 7.725 17.958 -17.022 1.00 31.15 N ATOM 0 H ASN A 26 9.136 22.040 -15.173 1.00 22.11 H new ATOM 0 HA ASN A 26 7.762 19.660 -14.762 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.484 20.769 -16.834 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.210 20.913 -17.103 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.675 17.072 -17.526 1.00 31.15 H new ATOM 0 HD22 ASN A 26 7.244 18.065 -16.129 1.00 31.15 H new ATOM 398 N ASP A 27 10.951 19.168 -15.519 1.00 73.45 N ATOM 399 CA ASP A 27 12.040 18.204 -15.420 1.00 23.42 C ATOM 400 C ASP A 27 12.515 18.067 -13.976 1.00 71.33 C ATOM 401 O ASP A 27 12.896 16.981 -13.537 1.00 41.22 O ATOM 402 CB ASP A 27 13.206 18.626 -16.315 1.00 52.13 C ATOM 403 CG ASP A 27 13.865 17.447 -17.002 1.00 4.11 C ATOM 404 OD1 ASP A 27 14.418 17.636 -18.105 1.00 74.13 O ATOM 405 OD2 ASP A 27 13.828 16.333 -16.437 1.00 31.31 O1- ATOM 0 H ASP A 27 11.208 20.050 -15.961 1.00 73.45 H new ATOM 0 HA ASP A 27 11.667 17.236 -15.755 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.847 19.327 -17.068 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.947 19.154 -15.716 1.00 52.13 H new ATOM 410 N LEU A 28 12.490 19.174 -13.243 1.00 23.52 N ATOM 411 CA LEU A 28 12.919 19.178 -11.848 1.00 55.10 C ATOM 412 C LEU A 28 12.085 18.207 -11.020 1.00 23.14 C ATOM 413 O LEU A 28 12.588 17.575 -10.090 1.00 42.44 O ATOM 414 CB LEU A 28 12.809 20.588 -11.265 1.00 32.10 C ATOM 415 CG LEU A 28 12.738 20.679 -9.740 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.946 20.003 -9.109 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.647 22.132 -9.297 1.00 72.21 C ATOM 0 H LEU A 28 12.177 20.081 -13.591 1.00 23.52 H new ATOM 0 HA LEU A 28 13.960 18.856 -11.812 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.667 21.168 -11.604 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.920 21.063 -11.679 1.00 32.10 H new ATOM 0 HG LEU A 28 11.840 20.160 -9.405 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.879 20.077 -8.024 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.969 18.953 -9.400 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.857 20.494 -9.451 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.597 22.178 -8.209 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.527 22.674 -9.643 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.751 22.586 -9.721 1.00 72.21 H new ATOM 429 N CYS A 29 10.807 18.088 -11.364 1.00 51.22 N ATOM 430 CA CYS A 29 9.903 17.192 -10.654 1.00 63.43 C ATOM 431 C CYS A 29 10.241 15.733 -10.947 1.00 20.21 C ATOM 432 O CYS A 29 10.122 14.871 -10.076 1.00 33.23 O ATOM 433 CB CYS A 29 8.453 17.480 -11.048 1.00 20.01 C ATOM 434 SG CYS A 29 7.656 18.783 -10.055 1.00 33.41 S ATOM 0 H CYS A 29 10.374 18.602 -12.131 1.00 51.22 H new ATOM 0 HA CYS A 29 10.024 17.367 -9.585 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.424 17.770 -12.098 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.873 16.562 -10.955 1.00 20.01 H new ATOM 439 N ILE A 30 10.663 15.466 -12.178 1.00 12.34 N ATOM 440 CA ILE A 30 11.020 14.113 -12.586 1.00 45.22 C ATOM 441 C ILE A 30 12.162 13.566 -11.736 1.00 64.52 C ATOM 442 O ILE A 30 12.106 12.433 -11.254 1.00 13.44 O ATOM 443 CB ILE A 30 11.430 14.061 -14.069 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.325 14.652 -14.947 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.736 12.630 -14.485 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.742 14.859 -16.387 1.00 15.13 C ATOM 0 H ILE A 30 10.766 16.169 -12.910 1.00 12.34 H new ATOM 0 HA ILE A 30 10.133 13.496 -12.441 1.00 45.22 H new ATOM 0 HB ILE A 30 12.332 14.658 -14.202 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.458 13.992 -14.920 1.00 10.24 H new ATOM 0 HG13 ILE A 30 10.011 15.608 -14.527 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.024 12.610 -15.536 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.553 12.241 -13.877 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.850 12.012 -14.340 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.909 15.280 -16.950 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.589 15.543 -16.426 1.00 15.13 H new ATOM 0 HD13 ILE A 30 11.028 13.902 -16.824 1.00 15.13 H new ATOM 458 N LYS A 31 13.197 14.378 -11.551 1.00 23.12 N ATOM 459 CA LYS A 31 14.351 13.978 -10.756 1.00 75.12 C ATOM 460 C LYS A 31 13.924 13.528 -9.363 1.00 3.30 C ATOM 461 O LYS A 31 14.508 12.608 -8.791 1.00 63.15 O ATOM 462 CB LYS A 31 15.347 15.136 -10.647 1.00 61.44 C ATOM 463 CG LYS A 31 16.692 14.729 -10.072 1.00 15.25 C ATOM 464 CD LYS A 31 17.839 15.404 -10.807 1.00 20.24 C ATOM 465 CE LYS A 31 18.117 16.792 -10.252 1.00 64.52 C ATOM 466 NZ LYS A 31 18.707 16.736 -8.886 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.260 15.318 -11.942 1.00 23.12 H new ATOM 0 HA LYS A 31 14.832 13.138 -11.257 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.500 15.567 -11.636 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.916 15.918 -10.022 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.731 14.991 -9.015 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.804 13.647 -10.136 1.00 15.25 H new ATOM 0 HD2 LYS A 31 18.737 14.791 -10.724 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.600 15.476 -11.868 1.00 20.24 H new ATOM 0 HE2 LYS A 31 18.797 17.320 -10.920 1.00 64.52 H new ATOM 0 HE3 LYS A 31 17.190 17.364 -10.224 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 19.172 17.641 -8.671 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 17.955 16.560 -8.190 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 19.407 15.968 -8.841 1.00 24.12 H new ATOM 480 N HIS A 32 12.900 14.182 -8.824 1.00 44.41 N ATOM 481 CA HIS A 32 12.393 13.847 -7.498 1.00 31.42 C ATOM 482 C HIS A 32 11.581 12.555 -7.537 1.00 3.24 C ATOM 483 O HIS A 32 11.526 11.815 -6.555 1.00 61.32 O ATOM 484 CB HIS A 32 11.530 14.987 -6.956 1.00 45.40 C ATOM 485 CG HIS A 32 12.324 16.168 -6.487 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.125 16.770 -5.262 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.324 16.856 -7.085 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.967 17.779 -5.129 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.707 17.853 -6.221 1.00 13.13 N ATOM 0 H HIS A 32 12.405 14.946 -9.284 1.00 44.41 H new ATOM 0 HA HIS A 32 13.247 13.700 -6.836 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.839 15.310 -7.734 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.927 14.613 -6.129 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.743 16.658 -8.060 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.038 18.433 -4.272 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.442 18.538 -6.394 1.00 13.13 H new ATOM 497 N GLY A 33 10.953 12.290 -8.678 1.00 33.31 N ATOM 498 CA GLY A 33 10.152 11.088 -8.823 1.00 61.22 C ATOM 499 C GLY A 33 8.695 11.393 -9.106 1.00 53.41 C ATOM 500 O GLY A 33 7.807 10.650 -8.691 1.00 65.43 O ATOM 0 H GLY A 33 10.984 12.886 -9.505 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.557 10.481 -9.633 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.225 10.494 -7.912 1.00 61.22 H new ATOM 504 N ALA A 34 8.448 12.489 -9.815 1.00 30.25 N ATOM 505 CA ALA A 34 7.088 12.890 -10.153 1.00 10.41 C ATOM 506 C ALA A 34 6.824 12.730 -11.647 1.00 5.44 C ATOM 507 O ALA A 34 7.756 12.640 -12.445 1.00 62.42 O ATOM 508 CB ALA A 34 6.839 14.329 -9.723 1.00 71.43 C ATOM 0 H ALA A 34 9.172 13.115 -10.167 1.00 30.25 H new ATOM 0 HA ALA A 34 6.399 12.237 -9.616 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.819 14.615 -9.982 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.978 14.416 -8.645 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.541 14.988 -10.234 1.00 71.43 H new ATOM 514 N GLU A 35 5.548 12.695 -12.017 1.00 44.45 N ATOM 515 CA GLU A 35 5.163 12.544 -13.416 1.00 40.10 C ATOM 516 C GLU A 35 5.544 13.781 -14.222 1.00 65.31 C ATOM 517 O GLU A 35 6.090 13.677 -15.320 1.00 72.03 O ATOM 518 CB GLU A 35 3.658 12.292 -13.529 1.00 4.44 C ATOM 519 CG GLU A 35 3.171 12.150 -14.961 1.00 71.32 C ATOM 520 CD GLU A 35 3.533 10.810 -15.569 1.00 53.52 C ATOM 521 OE1 GLU A 35 3.772 10.757 -16.794 1.00 70.20 O ATOM 522 OE2 GLU A 35 3.577 9.811 -14.820 1.00 34.44 O1- ATOM 0 H GLU A 35 4.764 12.769 -11.369 1.00 44.45 H new ATOM 0 HA GLU A 35 5.700 11.687 -13.823 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.407 11.386 -12.977 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.124 13.114 -13.052 1.00 4.44 H new ATOM 0 HG2 GLU A 35 2.089 12.276 -14.987 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.600 12.948 -15.568 1.00 71.32 H new ATOM 529 N SER A 36 5.252 14.955 -13.668 1.00 34.42 N ATOM 530 CA SER A 36 5.561 16.213 -14.336 1.00 13.32 C ATOM 531 C SER A 36 5.571 17.370 -13.341 1.00 32.22 C ATOM 532 O SER A 36 5.393 17.171 -12.141 1.00 5.00 O ATOM 533 CB SER A 36 4.543 16.489 -15.446 1.00 42.31 C ATOM 534 OG SER A 36 4.260 15.312 -16.183 1.00 73.25 O ATOM 0 H SER A 36 4.802 15.060 -12.759 1.00 34.42 H new ATOM 0 HA SER A 36 6.555 16.127 -14.776 1.00 13.32 H new ATOM 0 HB2 SER A 36 3.623 16.879 -15.011 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.930 17.257 -16.116 1.00 42.31 H new ATOM 0 HG SER A 36 5.070 14.763 -16.247 1.00 73.25 H new ATOM 540 N GLY A 37 5.780 18.580 -13.850 1.00 23.42 N ATOM 541 CA GLY A 37 5.810 19.751 -12.994 1.00 64.32 C ATOM 542 C GLY A 37 5.585 21.037 -13.762 1.00 62.21 C ATOM 543 O GLY A 37 6.048 21.181 -14.893 1.00 53.32 O ATOM 0 H GLY A 37 5.929 18.770 -14.841 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.045 19.653 -12.223 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.772 19.800 -12.484 1.00 64.32 H new ATOM 547 N GLU A 38 4.870 21.974 -13.148 1.00 4.13 N ATOM 548 CA GLU A 38 4.582 23.254 -13.783 1.00 53.53 C ATOM 549 C GLU A 38 4.700 24.399 -12.781 1.00 45.35 C ATOM 550 O GLU A 38 4.570 24.198 -11.573 1.00 50.04 O ATOM 551 CB GLU A 38 3.180 23.242 -14.396 1.00 5.33 C ATOM 552 CG GLU A 38 2.083 22.912 -13.398 1.00 62.52 C ATOM 553 CD GLU A 38 0.791 22.488 -14.070 1.00 44.45 C ATOM 554 OE1 GLU A 38 -0.204 23.235 -13.965 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.775 21.411 -14.700 1.00 42.11 O1- ATOM 0 H GLU A 38 4.480 21.871 -12.211 1.00 4.13 H new ATOM 0 HA GLU A 38 5.316 23.409 -14.574 1.00 53.53 H new ATOM 0 HB2 GLU A 38 2.977 24.218 -14.837 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.153 22.514 -15.207 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.425 22.114 -12.739 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.893 23.783 -12.771 1.00 62.52 H new ATOM 562 N CYS A 39 4.947 25.601 -13.290 1.00 32.53 N ATOM 563 CA CYS A 39 5.085 26.779 -12.441 1.00 61.25 C ATOM 564 C CYS A 39 3.720 27.384 -12.127 1.00 34.24 C ATOM 565 O CYS A 39 2.790 27.296 -12.927 1.00 51.12 O ATOM 566 CB CYS A 39 5.974 27.822 -13.120 1.00 4.32 C ATOM 567 SG CYS A 39 7.757 27.462 -13.016 1.00 13.33 S ATOM 0 H CYS A 39 5.056 25.785 -14.287 1.00 32.53 H new ATOM 0 HA CYS A 39 5.551 26.470 -11.505 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.690 27.897 -14.170 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.784 28.795 -12.668 1.00 4.32 H new ATOM 572 N LYS A 40 3.608 28.000 -10.954 1.00 74.44 N ATOM 573 CA LYS A 40 2.359 28.622 -10.533 1.00 0.41 C ATOM 574 C LYS A 40 2.624 29.792 -9.591 1.00 34.15 C ATOM 575 O LYS A 40 3.219 29.621 -8.527 1.00 54.44 O ATOM 576 CB LYS A 40 1.459 27.593 -9.844 1.00 33.12 C ATOM 577 CG LYS A 40 0.526 26.867 -10.798 1.00 31.42 C ATOM 578 CD LYS A 40 -0.238 25.759 -10.093 1.00 72.11 C ATOM 579 CE LYS A 40 -0.717 24.700 -11.074 1.00 60.31 C ATOM 580 NZ LYS A 40 -1.356 23.548 -10.381 1.00 41.34 N1+ ATOM 0 H LYS A 40 4.368 28.081 -10.279 1.00 74.44 H new ATOM 0 HA LYS A 40 1.854 29.001 -11.422 1.00 0.41 H new ATOM 0 HB2 LYS A 40 2.084 26.861 -9.332 1.00 33.12 H new ATOM 0 HB3 LYS A 40 0.865 28.095 -9.080 1.00 33.12 H new ATOM 0 HG2 LYS A 40 -0.178 27.577 -11.231 1.00 31.42 H new ATOM 0 HG3 LYS A 40 1.102 26.446 -11.622 1.00 31.42 H new ATOM 0 HD2 LYS A 40 0.401 25.297 -9.341 1.00 72.11 H new ATOM 0 HD3 LYS A 40 -1.094 26.183 -9.567 1.00 72.11 H new ATOM 0 HE2 LYS A 40 -1.429 25.145 -11.769 1.00 60.31 H new ATOM 0 HE3 LYS A 40 0.127 24.345 -11.665 1.00 60.31 H new ATOM 0 HZ1 LYS A 40 -1.758 22.898 -11.086 1.00 41.34 H new ATOM 0 HZ2 LYS A 40 -0.644 23.045 -9.814 1.00 41.34 H new ATOM 0 HZ3 LYS A 40 -2.113 23.894 -9.758 1.00 41.34 H new ATOM 594 N TRP A 41 2.180 30.978 -9.988 1.00 11.14 N ATOM 595 CA TRP A 41 2.369 32.176 -9.177 1.00 64.02 C ATOM 596 C TRP A 41 1.315 32.262 -8.079 1.00 52.23 C ATOM 597 O TRP A 41 0.237 32.821 -8.282 1.00 43.31 O ATOM 598 CB TRP A 41 2.310 33.426 -10.056 1.00 63.31 C ATOM 599 CG TRP A 41 3.020 34.605 -9.461 1.00 33.10 C ATOM 600 CD1 TRP A 41 4.324 34.659 -9.059 1.00 73.51 C ATOM 601 CD2 TRP A 41 2.464 35.897 -9.199 1.00 23.44 C ATOM 602 NE1 TRP A 41 4.612 35.907 -8.564 1.00 24.45 N ATOM 603 CE2 TRP A 41 3.487 36.686 -8.638 1.00 60.45 C ATOM 604 CE3 TRP A 41 1.200 36.466 -9.384 1.00 64.33 C ATOM 605 CZ2 TRP A 41 3.284 38.011 -8.262 1.00 62.14 C ATOM 606 CZ3 TRP A 41 1.001 37.781 -9.009 1.00 54.04 C ATOM 607 CH2 TRP A 41 2.038 38.542 -8.455 1.00 14.44 C ATOM 0 H TRP A 41 1.686 31.137 -10.866 1.00 11.14 H new ATOM 0 HA TRP A 41 3.351 32.116 -8.708 1.00 64.02 H new ATOM 0 HB2 TRP A 41 2.749 33.199 -11.028 1.00 63.31 H new ATOM 0 HB3 TRP A 41 1.267 33.689 -10.231 1.00 63.31 H new ATOM 0 HD1 TRP A 41 5.026 33.840 -9.121 1.00 73.51 H new ATOM 0 HE1 TRP A 41 5.517 36.206 -8.200 1.00 24.45 H new ATOM 0 HE3 TRP A 41 0.394 35.888 -9.812 1.00 64.33 H new ATOM 0 HZ2 TRP A 41 4.082 38.599 -7.833 1.00 62.14 H new ATOM 0 HZ3 TRP A 41 0.028 38.230 -9.146 1.00 54.04 H new ATOM 0 HH2 TRP A 41 1.850 39.568 -8.175 1.00 14.44 H new ATOM 618 N PHE A 42 1.633 31.706 -6.914 1.00 22.34 N ATOM 619 CA PHE A 42 0.712 31.720 -5.784 1.00 23.11 C ATOM 620 C PHE A 42 0.897 32.982 -4.947 1.00 2.33 C ATOM 621 O PHE A 42 -0.067 33.541 -4.421 1.00 21.33 O ATOM 622 CB PHE A 42 0.923 30.480 -4.912 1.00 32.53 C ATOM 623 CG PHE A 42 -0.307 30.059 -4.161 1.00 33.22 C ATOM 624 CD1 PHE A 42 -1.465 29.716 -4.839 1.00 4.01 C ATOM 625 CD2 PHE A 42 -0.306 30.007 -2.777 1.00 64.42 C ATOM 626 CE1 PHE A 42 -2.599 29.328 -4.151 1.00 3.24 C ATOM 627 CE2 PHE A 42 -1.437 29.619 -2.082 1.00 3.15 C ATOM 628 CZ PHE A 42 -2.585 29.279 -2.770 1.00 12.43 C ATOM 0 H PHE A 42 2.521 31.240 -6.728 1.00 22.34 H new ATOM 0 HA PHE A 42 -0.305 31.712 -6.176 1.00 23.11 H new ATOM 0 HB2 PHE A 42 1.254 29.655 -5.542 1.00 32.53 H new ATOM 0 HB3 PHE A 42 1.724 30.679 -4.200 1.00 32.53 H new ATOM 0 HD1 PHE A 42 -1.482 29.752 -5.918 1.00 4.01 H new ATOM 0 HD2 PHE A 42 0.589 30.273 -2.234 1.00 64.42 H new ATOM 0 HE1 PHE A 42 -3.495 29.063 -4.692 1.00 3.24 H new ATOM 0 HE2 PHE A 42 -1.422 29.582 -1.003 1.00 3.15 H new ATOM 0 HZ PHE A 42 -3.470 28.976 -2.230 1.00 12.43 H new ATOM 638 N THR A 43 2.144 33.428 -4.827 1.00 0.40 N ATOM 639 CA THR A 43 2.457 34.622 -4.052 1.00 3.31 C ATOM 640 C THR A 43 3.376 35.557 -4.831 1.00 42.43 C ATOM 641 O THR A 43 3.812 35.235 -5.937 1.00 52.05 O ATOM 642 CB THR A 43 3.126 34.264 -2.712 1.00 20.14 C ATOM 643 OG1 THR A 43 2.867 32.893 -2.386 1.00 11.50 O ATOM 644 CG2 THR A 43 2.613 35.160 -1.594 1.00 0.54 C ATOM 0 H THR A 43 2.953 32.980 -5.257 1.00 0.40 H new ATOM 0 HA THR A 43 1.511 35.126 -3.854 1.00 3.31 H new ATOM 0 HB THR A 43 4.200 34.417 -2.816 1.00 20.14 H new ATOM 0 HG1 THR A 43 3.297 32.673 -1.533 1.00 11.50 H new ATOM 0 HG21 THR A 43 3.100 34.888 -0.657 1.00 0.54 H new ATOM 0 HG22 THR A 43 2.836 36.200 -1.830 1.00 0.54 H new ATOM 0 HG23 THR A 43 1.535 35.034 -1.492 1.00 0.54 H new ATOM 652 N SER A 44 3.666 36.715 -4.248 1.00 51.44 N ATOM 653 CA SER A 44 4.531 37.698 -4.890 1.00 64.51 C ATOM 654 C SER A 44 5.995 37.442 -4.542 1.00 75.51 C ATOM 655 O SER A 44 6.823 38.352 -4.586 1.00 22.43 O ATOM 656 CB SER A 44 4.134 39.113 -4.465 1.00 74.13 C ATOM 657 OG SER A 44 4.257 39.277 -3.062 1.00 61.13 O ATOM 0 H SER A 44 3.315 36.996 -3.332 1.00 51.44 H new ATOM 0 HA SER A 44 4.410 37.603 -5.969 1.00 64.51 H new ATOM 0 HB2 SER A 44 4.765 39.840 -4.976 1.00 74.13 H new ATOM 0 HB3 SER A 44 3.107 39.313 -4.769 1.00 74.13 H new ATOM 0 HG SER A 44 3.999 40.190 -2.816 1.00 61.13 H new ATOM 663 N SER A 45 6.306 36.198 -4.196 1.00 45.35 N ATOM 664 CA SER A 45 7.668 35.822 -3.837 1.00 0.01 C ATOM 665 C SER A 45 8.322 35.016 -4.955 1.00 34.51 C ATOM 666 O SER A 45 9.351 34.371 -4.752 1.00 23.41 O ATOM 667 CB SER A 45 7.671 35.011 -2.539 1.00 21.54 C ATOM 668 OG SER A 45 7.462 35.847 -1.415 1.00 11.45 O ATOM 0 H SER A 45 5.633 35.433 -4.157 1.00 45.35 H new ATOM 0 HA SER A 45 8.243 36.736 -3.687 1.00 0.01 H new ATOM 0 HB2 SER A 45 6.892 34.250 -2.580 1.00 21.54 H new ATOM 0 HB3 SER A 45 8.622 34.488 -2.435 1.00 21.54 H new ATOM 0 HG SER A 45 7.467 35.305 -0.599 1.00 11.45 H new ATOM 674 N GLY A 46 7.717 35.057 -6.138 1.00 44.41 N ATOM 675 CA GLY A 46 8.253 34.327 -7.272 1.00 53.01 C ATOM 676 C GLY A 46 7.415 33.115 -7.630 1.00 25.54 C ATOM 677 O GLY A 46 6.671 32.599 -6.797 1.00 14.43 O ATOM 0 H GLY A 46 6.865 35.583 -6.331 1.00 44.41 H new ATOM 0 HA2 GLY A 46 8.311 34.992 -8.134 1.00 53.01 H new ATOM 0 HA3 GLY A 46 9.270 34.008 -7.047 1.00 53.01 H new ATOM 681 N ASN A 47 7.533 32.662 -8.874 1.00 43.43 N ATOM 682 CA ASN A 47 6.779 31.505 -9.341 1.00 33.34 C ATOM 683 C ASN A 47 7.253 30.231 -8.650 1.00 12.33 C ATOM 684 O ASN A 47 8.439 29.904 -8.672 1.00 34.21 O ATOM 685 CB ASN A 47 6.919 31.358 -10.858 1.00 35.43 C ATOM 686 CG ASN A 47 8.344 31.568 -11.330 1.00 50.12 C ATOM 687 OD1 ASN A 47 9.292 31.428 -10.558 1.00 74.10 O ATOM 688 ND2 ASN A 47 8.501 31.908 -12.605 1.00 73.15 N ATOM 0 H ASN A 47 8.144 33.079 -9.577 1.00 43.43 H new ATOM 0 HA ASN A 47 5.729 31.662 -9.093 1.00 33.34 H new ATOM 0 HB2 ASN A 47 6.583 30.365 -11.157 1.00 35.43 H new ATOM 0 HB3 ASN A 47 6.266 32.077 -11.352 1.00 35.43 H new ATOM 0 HD21 ASN A 47 9.437 32.064 -12.980 1.00 73.15 H new ATOM 0 HD22 ASN A 47 7.686 32.013 -13.209 1.00 73.15 H new ATOM 695 N ALA A 48 6.317 29.515 -8.035 1.00 25.22 N ATOM 696 CA ALA A 48 6.637 28.275 -7.339 1.00 20.31 C ATOM 697 C ALA A 48 6.569 27.081 -8.284 1.00 62.03 C ATOM 698 O ALA A 48 5.988 27.165 -9.367 1.00 5.43 O ATOM 699 CB ALA A 48 5.697 28.072 -6.160 1.00 11.11 C ATOM 0 H ALA A 48 5.331 29.773 -8.005 1.00 25.22 H new ATOM 0 HA ALA A 48 7.658 28.351 -6.966 1.00 20.31 H new ATOM 0 HB1 ALA A 48 5.948 27.142 -5.650 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.799 28.906 -5.465 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.669 28.023 -6.519 1.00 11.11 H new ATOM 705 N CYS A 49 7.167 25.969 -7.870 1.00 64.13 N ATOM 706 CA CYS A 49 7.175 24.757 -8.680 1.00 15.45 C ATOM 707 C CYS A 49 6.144 23.753 -8.169 1.00 75.41 C ATOM 708 O CYS A 49 6.201 23.322 -7.018 1.00 63.42 O ATOM 709 CB CYS A 49 8.567 24.123 -8.672 1.00 71.42 C ATOM 710 SG CYS A 49 8.647 22.493 -9.484 1.00 55.34 S ATOM 0 H CYS A 49 7.653 25.882 -6.977 1.00 64.13 H new ATOM 0 HA CYS A 49 6.913 25.031 -9.702 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.265 24.798 -9.167 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.901 24.020 -7.640 1.00 71.42 H new ATOM 715 N TRP A 50 5.204 23.389 -9.033 1.00 1.42 N ATOM 716 CA TRP A 50 4.161 22.436 -8.669 1.00 74.15 C ATOM 717 C TRP A 50 4.519 21.031 -9.140 1.00 11.11 C ATOM 718 O TRP A 50 5.039 20.847 -10.241 1.00 1.23 O ATOM 719 CB TRP A 50 2.821 22.863 -9.270 1.00 4.25 C ATOM 720 CG TRP A 50 1.788 21.777 -9.248 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.601 20.805 -10.189 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.798 21.557 -8.238 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.555 19.992 -9.824 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.046 20.431 -8.630 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.474 22.198 -7.039 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.008 19.937 -7.866 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.572 21.706 -6.282 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.302 20.584 -6.696 1.00 20.44 C ATOM 0 H TRP A 50 5.142 23.738 -9.989 1.00 1.42 H new ATOM 0 HA TRP A 50 4.077 22.424 -7.582 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.443 23.726 -8.721 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.978 23.184 -10.300 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.189 20.692 -11.088 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.213 19.192 -10.356 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.031 23.063 -6.710 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.574 19.074 -8.185 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.832 22.195 -5.355 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.112 20.223 -6.080 1.00 20.44 H new ATOM 739 N CYS A 51 4.236 20.040 -8.301 1.00 52.11 N ATOM 740 CA CYS A 51 4.528 18.651 -8.630 1.00 24.11 C ATOM 741 C CYS A 51 3.269 17.793 -8.537 1.00 3.13 C ATOM 742 O CYS A 51 2.468 17.945 -7.615 1.00 42.43 O ATOM 743 CB CYS A 51 5.605 18.098 -7.695 1.00 64.12 C ATOM 744 SG CYS A 51 7.291 18.665 -8.085 1.00 12.42 S ATOM 0 H CYS A 51 3.804 20.174 -7.387 1.00 52.11 H new ATOM 0 HA CYS A 51 4.895 18.617 -9.656 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.364 18.385 -6.671 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.581 17.009 -7.735 1.00 64.12 H new ATOM 749 N VAL A 52 3.102 16.891 -9.499 1.00 54.44 N ATOM 750 CA VAL A 52 1.941 16.009 -9.525 1.00 1.41 C ATOM 751 C VAL A 52 2.285 14.633 -8.966 1.00 35.23 C ATOM 752 O VAL A 52 3.408 14.152 -9.114 1.00 32.43 O ATOM 753 CB VAL A 52 1.392 15.845 -10.955 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.484 15.354 -11.894 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.203 14.897 -10.964 1.00 52.22 C ATOM 0 H VAL A 52 3.755 16.752 -10.270 1.00 54.44 H new ATOM 0 HA VAL A 52 1.177 16.473 -8.901 1.00 1.41 H new ATOM 0 HB VAL A 52 1.053 16.819 -11.309 1.00 54.13 H new ATOM 0 HG11 VAL A 52 2.077 15.244 -12.899 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.301 16.075 -11.910 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.857 14.391 -11.546 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.172 14.793 -11.982 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.513 13.921 -10.590 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.586 15.296 -10.326 1.00 52.22 H new ATOM 765 N LYS A 53 1.309 14.002 -8.321 1.00 51.52 N ATOM 766 CA LYS A 53 1.506 12.680 -7.738 1.00 13.22 C ATOM 767 C LYS A 53 2.887 12.566 -7.100 1.00 64.34 C ATOM 768 O LYS A 53 3.569 11.551 -7.248 1.00 33.52 O ATOM 769 CB LYS A 53 1.336 11.599 -8.808 1.00 33.14 C ATOM 770 CG LYS A 53 2.380 11.665 -9.909 1.00 4.22 C ATOM 771 CD LYS A 53 2.513 10.333 -10.631 1.00 55.13 C ATOM 772 CE LYS A 53 3.935 9.799 -10.555 1.00 4.23 C ATOM 773 NZ LYS A 53 4.044 8.641 -9.625 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.373 14.385 -8.189 1.00 51.52 H new ATOM 0 HA LYS A 53 0.754 12.537 -6.962 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.382 10.619 -8.333 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.345 11.692 -9.252 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.108 12.442 -10.624 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.343 11.947 -9.483 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.827 9.609 -10.191 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.223 10.453 -11.675 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.263 9.498 -11.550 1.00 4.23 H new ATOM 0 HE3 LYS A 53 4.604 10.594 -10.225 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 5.028 8.306 -9.601 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.755 8.934 -8.670 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 3.425 7.873 -9.953 1.00 64.11 H new ATOM 787 N LEU A 54 3.292 13.612 -6.388 1.00 73.42 N ATOM 788 CA LEU A 54 4.591 13.629 -5.725 1.00 32.35 C ATOM 789 C LEU A 54 4.613 12.661 -4.546 1.00 41.42 C ATOM 790 O LEU A 54 3.697 12.622 -3.725 1.00 13.33 O ATOM 791 CB LEU A 54 4.922 15.043 -5.245 1.00 4.33 C ATOM 792 CG LEU A 54 6.409 15.393 -5.165 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.065 15.248 -6.529 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.596 16.806 -4.629 1.00 71.44 C ATOM 0 H LEU A 54 2.740 14.459 -6.255 1.00 73.42 H new ATOM 0 HA LEU A 54 5.344 13.311 -6.446 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.437 15.755 -5.913 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.483 15.182 -4.257 1.00 4.33 H new ATOM 0 HG LEU A 54 6.890 14.698 -4.477 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.122 15.501 -6.453 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.962 14.219 -6.875 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.581 15.919 -7.239 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.660 17.038 -4.579 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.101 17.515 -5.292 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.162 16.877 -3.632 1.00 71.44 H new ATOM 806 N PRO A 55 5.686 11.861 -4.458 1.00 2.22 N ATOM 807 CA PRO A 55 5.856 10.881 -3.380 1.00 52.23 C ATOM 808 C PRO A 55 6.114 11.541 -2.031 1.00 61.32 C ATOM 809 O PRO A 55 6.730 12.604 -1.955 1.00 73.55 O ATOM 810 CB PRO A 55 7.079 10.074 -3.824 1.00 12.32 C ATOM 811 CG PRO A 55 7.844 11.000 -4.706 1.00 4.22 C ATOM 812 CD PRO A 55 6.817 11.852 -5.400 1.00 52.32 C ATOM 0 HA PRO A 55 4.960 10.277 -3.233 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.676 9.758 -2.969 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.785 9.171 -4.359 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.532 11.614 -4.125 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.444 10.445 -5.428 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.191 12.858 -5.588 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.533 11.432 -6.365 1.00 52.32 H new ATOM 820 N LYS A 56 5.639 10.903 -0.965 1.00 71.02 N ATOM 821 CA LYS A 56 5.820 11.428 0.383 1.00 11.21 C ATOM 822 C LYS A 56 7.301 11.579 0.713 1.00 14.11 C ATOM 823 O LYS A 56 7.689 12.466 1.474 1.00 22.21 O ATOM 824 CB LYS A 56 5.150 10.506 1.405 1.00 30.52 C ATOM 825 CG LYS A 56 3.841 11.050 1.949 1.00 75.11 C ATOM 826 CD LYS A 56 3.768 10.916 3.461 1.00 40.13 C ATOM 827 CE LYS A 56 2.328 10.925 3.952 1.00 75.31 C ATOM 828 NZ LYS A 56 2.024 9.738 4.799 1.00 44.22 N1+ ATOM 0 H LYS A 56 5.126 10.022 -1.009 1.00 71.02 H new ATOM 0 HA LYS A 56 5.353 12.412 0.429 1.00 11.21 H new ATOM 0 HB2 LYS A 56 4.966 9.537 0.942 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.836 10.338 2.235 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.738 12.099 1.670 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.007 10.516 1.495 1.00 75.11 H new ATOM 0 HD2 LYS A 56 4.253 9.990 3.769 1.00 40.13 H new ATOM 0 HD3 LYS A 56 4.318 11.734 3.927 1.00 40.13 H new ATOM 0 HE2 LYS A 56 2.145 11.835 4.523 1.00 75.31 H new ATOM 0 HE3 LYS A 56 1.653 10.944 3.097 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 1.034 9.781 5.114 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 2.175 8.870 4.247 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 2.651 9.734 5.629 1.00 44.22 H new ATOM 842 N SER A 57 8.124 10.709 0.138 1.00 2.13 N ATOM 843 CA SER A 57 9.563 10.746 0.373 1.00 33.33 C ATOM 844 C SER A 57 10.119 12.144 0.123 1.00 62.13 C ATOM 845 O SER A 57 11.043 12.586 0.804 1.00 23.33 O ATOM 846 CB SER A 57 10.273 9.733 -0.527 1.00 1.10 C ATOM 847 OG SER A 57 11.681 9.866 -0.431 1.00 53.21 O ATOM 0 H SER A 57 7.819 9.969 -0.495 1.00 2.13 H new ATOM 0 HA SER A 57 9.743 10.484 1.416 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.980 8.722 -0.244 1.00 1.10 H new ATOM 0 HB3 SER A 57 9.960 9.878 -1.561 1.00 1.10 H new ATOM 0 HG SER A 57 12.112 9.207 -1.014 1.00 53.21 H new ATOM 853 N GLU A 58 9.547 12.835 -0.859 1.00 1.11 N ATOM 854 CA GLU A 58 9.987 14.183 -1.200 1.00 12.11 C ATOM 855 C GLU A 58 9.383 15.209 -0.246 1.00 61.31 C ATOM 856 O GLU A 58 8.322 14.998 0.342 1.00 74.24 O ATOM 857 CB GLU A 58 9.600 14.519 -2.641 1.00 23.11 C ATOM 858 CG GLU A 58 10.296 13.652 -3.677 1.00 44.10 C ATOM 859 CD GLU A 58 11.785 13.926 -3.762 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.268 14.816 -3.032 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.467 13.249 -4.559 1.00 73.13 O1- ATOM 0 H GLU A 58 8.779 12.484 -1.431 1.00 1.11 H new ATOM 0 HA GLU A 58 11.072 14.220 -1.105 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.521 14.409 -2.753 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.836 15.565 -2.837 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.137 12.602 -3.432 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.842 13.824 -4.653 1.00 44.10 H new ATOM 868 N PRO A 59 10.073 16.348 -0.089 1.00 2.13 N ATOM 869 CA PRO A 59 9.625 17.430 0.793 1.00 51.42 C ATOM 870 C PRO A 59 8.387 18.141 0.254 1.00 2.41 C ATOM 871 O PRO A 59 8.054 18.018 -0.925 1.00 14.50 O ATOM 872 CB PRO A 59 10.821 18.385 0.819 1.00 51.43 C ATOM 873 CG PRO A 59 11.538 18.128 -0.461 1.00 64.20 C ATOM 874 CD PRO A 59 11.345 16.667 -0.758 1.00 62.41 C ATOM 0 HA PRO A 59 9.336 17.061 1.777 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.497 19.423 0.890 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.463 18.192 1.678 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.136 18.746 -1.264 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.597 18.371 -0.371 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.293 16.478 -1.830 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.166 16.066 -0.368 1.00 62.41 H new ATOM 882 N ILE A 60 7.710 18.882 1.126 1.00 53.33 N ATOM 883 CA ILE A 60 6.510 19.613 0.736 1.00 20.21 C ATOM 884 C ILE A 60 6.352 20.887 1.558 1.00 2.51 C ATOM 885 O ILE A 60 6.724 20.932 2.731 1.00 30.11 O ATOM 886 CB ILE A 60 5.247 18.748 0.900 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.200 18.135 2.301 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.208 17.659 -0.162 1.00 52.22 C ATOM 889 CD1 ILE A 60 3.936 17.351 2.576 1.00 71.21 C ATOM 0 H ILE A 60 7.972 18.992 2.106 1.00 53.33 H new ATOM 0 HA ILE A 60 6.626 19.875 -0.316 1.00 20.21 H new ATOM 0 HB ILE A 60 4.371 19.384 0.772 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.060 17.478 2.430 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.292 18.931 3.040 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.309 17.056 -0.032 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.199 18.116 -1.152 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.088 17.024 -0.064 1.00 52.22 H new ATOM 0 HD11 ILE A 60 3.972 16.946 3.587 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.072 18.008 2.479 1.00 71.21 H new ATOM 0 HD13 ILE A 60 3.852 16.533 1.860 1.00 71.21 H new ATOM 901 N LYS A 61 5.796 21.920 0.936 1.00 32.50 N ATOM 902 CA LYS A 61 5.584 23.196 1.610 1.00 54.02 C ATOM 903 C LYS A 61 4.841 22.998 2.928 1.00 22.45 C ATOM 904 O LYS A 61 3.731 22.468 2.951 1.00 4.10 O ATOM 905 CB LYS A 61 4.798 24.149 0.707 1.00 71.21 C ATOM 906 CG LYS A 61 5.385 25.548 0.641 1.00 71.34 C ATOM 907 CD LYS A 61 5.477 26.179 2.021 1.00 5.13 C ATOM 908 CE LYS A 61 4.104 26.327 2.659 1.00 15.45 C ATOM 909 NZ LYS A 61 3.207 27.198 1.850 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.484 21.899 -0.035 1.00 32.50 H new ATOM 0 HA LYS A 61 6.560 23.632 1.825 1.00 54.02 H new ATOM 0 HB2 LYS A 61 4.759 23.733 -0.300 1.00 71.21 H new ATOM 0 HB3 LYS A 61 3.771 24.212 1.066 1.00 71.21 H new ATOM 0 HG2 LYS A 61 6.377 25.507 0.192 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.768 26.172 -0.005 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.112 25.567 2.661 1.00 5.13 H new ATOM 0 HD3 LYS A 61 5.951 27.158 1.944 1.00 5.13 H new ATOM 0 HE2 LYS A 61 3.649 25.343 2.773 1.00 15.45 H new ATOM 0 HE3 LYS A 61 4.212 26.746 3.659 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 2.371 27.453 2.413 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 3.717 28.062 1.576 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 2.906 26.688 0.995 1.00 73.54 H new ATOM 923 N VAL A 62 5.460 23.430 4.022 1.00 2.00 N ATOM 924 CA VAL A 62 4.856 23.303 5.343 1.00 61.53 C ATOM 925 C VAL A 62 4.758 24.657 6.035 1.00 73.22 C ATOM 926 O VAL A 62 5.502 25.591 5.734 1.00 43.52 O ATOM 927 CB VAL A 62 5.659 22.339 6.237 1.00 74.52 C ATOM 928 CG1 VAL A 62 5.364 20.894 5.863 1.00 73.21 C ATOM 929 CG2 VAL A 62 7.149 22.631 6.132 1.00 54.44 C ATOM 0 H VAL A 62 6.380 23.871 4.020 1.00 2.00 H new ATOM 0 HA VAL A 62 3.854 22.900 5.195 1.00 61.53 H new ATOM 0 HB VAL A 62 5.354 22.492 7.272 1.00 74.52 H new ATOM 0 HG11 VAL A 62 5.940 20.227 6.505 1.00 73.21 H new ATOM 0 HG12 VAL A 62 4.300 20.694 5.994 1.00 73.21 H new ATOM 0 HG13 VAL A 62 5.640 20.724 4.822 1.00 73.21 H new ATOM 0 HG21 VAL A 62 7.701 21.941 6.770 1.00 54.44 H new ATOM 0 HG22 VAL A 62 7.472 22.507 5.098 1.00 54.44 H new ATOM 0 HG23 VAL A 62 7.343 23.655 6.452 1.00 54.44 H new ATOM 939 N PRO A 63 3.819 24.769 6.985 1.00 61.51 N ATOM 940 CA PRO A 63 3.602 26.006 7.742 1.00 21.53 C ATOM 941 C PRO A 63 4.747 26.307 8.702 1.00 73.24 C ATOM 942 O PRO A 63 5.050 25.515 9.591 1.00 41.53 O ATOM 943 CB PRO A 63 2.314 25.725 8.519 1.00 74.12 C ATOM 944 CG PRO A 63 2.264 24.241 8.646 1.00 15.31 C ATOM 945 CD PRO A 63 2.897 23.697 7.396 1.00 63.10 C ATOM 0 HA PRO A 63 3.542 26.877 7.090 1.00 21.53 H new ATOM 0 HB2 PRO A 63 2.329 26.206 9.497 1.00 74.12 H new ATOM 0 HB3 PRO A 63 1.441 26.107 7.990 1.00 74.12 H new ATOM 0 HG2 PRO A 63 2.802 23.907 9.533 1.00 15.31 H new ATOM 0 HG3 PRO A 63 1.236 23.892 8.746 1.00 15.31 H new ATOM 0 HD2 PRO A 63 3.426 22.763 7.587 1.00 63.10 H new ATOM 0 HD3 PRO A 63 2.153 23.490 6.627 1.00 63.10 H new ATOM 953 N GLY A 64 5.383 27.461 8.514 1.00 23.13 N ATOM 954 CA GLY A 64 6.488 27.846 9.371 1.00 11.10 C ATOM 955 C GLY A 64 7.001 29.239 9.064 1.00 34.11 C ATOM 956 O GLY A 64 6.380 30.235 9.438 1.00 32.33 O ATOM 0 H GLY A 64 5.152 28.135 7.784 1.00 23.13 H new ATOM 0 HA2 GLY A 64 6.169 27.801 10.412 1.00 11.10 H new ATOM 0 HA3 GLY A 64 7.301 27.129 9.255 1.00 11.10 H new ATOM 960 N LYS A 65 8.139 29.313 8.381 1.00 42.31 N ATOM 961 CA LYS A 65 8.737 30.593 8.024 1.00 23.03 C ATOM 962 C LYS A 65 9.971 30.392 7.151 1.00 62.50 C ATOM 963 O LYS A 65 10.979 29.843 7.599 1.00 5.15 O ATOM 964 CB LYS A 65 9.113 31.374 9.285 1.00 60.32 C ATOM 965 CG LYS A 65 9.106 32.881 9.092 1.00 40.14 C ATOM 966 CD LYS A 65 8.790 33.608 10.389 1.00 53.31 C ATOM 967 CE LYS A 65 7.296 33.613 10.675 1.00 23.22 C ATOM 968 NZ LYS A 65 6.539 34.389 9.653 1.00 71.43 N1+ ATOM 0 H LYS A 65 8.666 28.499 8.064 1.00 42.31 H new ATOM 0 HA LYS A 65 8.001 31.164 7.457 1.00 23.03 H new ATOM 0 HB2 LYS A 65 8.418 31.115 10.083 1.00 60.32 H new ATOM 0 HB3 LYS A 65 10.105 31.063 9.613 1.00 60.32 H new ATOM 0 HG2 LYS A 65 10.078 33.206 8.719 1.00 40.14 H new ATOM 0 HG3 LYS A 65 8.369 33.148 8.335 1.00 40.14 H new ATOM 0 HD2 LYS A 65 9.318 33.129 11.214 1.00 53.31 H new ATOM 0 HD3 LYS A 65 9.154 34.634 10.330 1.00 53.31 H new ATOM 0 HE2 LYS A 65 6.927 32.588 10.699 1.00 23.22 H new ATOM 0 HE3 LYS A 65 7.116 34.040 11.662 1.00 23.22 H new ATOM 0 HZ1 LYS A 65 5.640 34.717 10.061 1.00 71.43 H new ATOM 0 HZ2 LYS A 65 7.103 35.210 9.353 1.00 71.43 H new ATOM 0 HZ3 LYS A 65 6.345 33.783 8.830 1.00 71.43 H new ATOM 982 N CYS A 66 9.888 30.842 5.903 1.00 13.03 N ATOM 983 CA CYS A 66 10.999 30.713 4.967 1.00 2.42 C ATOM 984 C CYS A 66 12.172 31.592 5.392 1.00 75.11 C ATOM 985 O CYS A 66 11.985 32.723 5.838 1.00 61.03 O ATOM 986 CB CYS A 66 10.549 31.091 3.555 1.00 55.55 C ATOM 987 SG CYS A 66 11.907 31.193 2.344 1.00 51.12 S ATOM 0 H CYS A 66 9.062 31.299 5.516 1.00 13.03 H new ATOM 0 HA CYS A 66 11.327 29.673 4.970 1.00 2.42 H new ATOM 0 HB2 CYS A 66 9.822 30.357 3.208 1.00 55.55 H new ATOM 0 HB3 CYS A 66 10.038 32.053 3.593 1.00 55.55 H new ATOM 992 N HIS A 67 13.383 31.062 5.248 1.00 0.03 N ATOM 993 CA HIS A 67 14.588 31.797 5.615 1.00 61.43 C ATOM 994 C HIS A 67 15.585 31.818 4.461 1.00 44.01 C ATOM 995 O HIS A 67 15.920 32.881 3.937 1.00 74.20 O ATOM 996 CB HIS A 67 15.235 31.172 6.852 1.00 61.53 C ATOM 997 CG HIS A 67 15.812 29.813 6.604 1.00 41.11 C ATOM 998 ND1 HIS A 67 17.156 29.593 6.390 1.00 2.41 N ATOM 999 CD2 HIS A 67 15.219 28.598 6.538 1.00 62.21 C ATOM 1000 CE1 HIS A 67 17.364 28.302 6.202 1.00 4.43 C ATOM 1001 NE2 HIS A 67 16.204 27.676 6.287 1.00 3.04 N ATOM 0 H HIS A 67 13.555 30.127 4.880 1.00 0.03 H new ATOM 0 HA HIS A 67 14.302 32.824 5.843 1.00 61.43 H new ATOM 0 HB2 HIS A 67 16.024 31.832 7.212 1.00 61.53 H new ATOM 0 HB3 HIS A 67 14.491 31.102 7.645 1.00 61.53 H new ATOM 0 HD2 HIS A 67 14.166 28.392 6.660 1.00 62.21 H new ATOM 0 HE1 HIS A 67 18.320 27.837 6.011 1.00 4.43 H new ATOM 0 HE2 HIS A 67 16.063 26.671 6.183 1.00 3.04 H new TER 1009 HIS A 67