USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 481 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 48 HIS : no HD1:sc= -0.178 X(o=-0.31,f=0.027) USER MOD Set 1.2: A 50 ASN : amide:sc= -0.128 X(o=-0.31,f=0.027) USER MOD Set 2.1: A 24 LYS NZ :NH3+ 175:sc= 0.0888 (180deg=-0.213) USER MOD Set 2.2: A 27 GLN : amide:sc= -0.781 K(o=-0.69,f=-4.4!) USER MOD Set 3.1: A 1 MET CE :methyl -144:sc= -4.78 (180deg=-6.62!) USER MOD Set 3.2: A 45 HIS : no HD1:sc= -4.71 K(o=-9.5,f=-10) USER MOD Single : A 1 MET N :NH3+ -127:sc= 0 (180deg=-0.0477) USER MOD Single : A 2 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.00181) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0448 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0188 USER MOD Single : A 16 THR OG1 : rot -168:sc= 0.627 USER MOD Single : A 18 SER OG : rot 180:sc= -2.41! USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 150:sc= -0.0411 USER MOD Single : A 37 LYS NZ :NH3+ -170:sc= 1.25 (180deg=0.902) USER MOD Single : A 39 MET CE :methyl -156:sc= -5.11! (180deg=-7.03!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.0547 USER MOD Single : A 59 GLN : amide:sc= -0.504 X(o=-0.5,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.023 12.846 2.627 1.00 0.00 N ATOM 2 CA MET A 1 -1.217 11.594 2.736 1.00 0.00 C ATOM 3 C MET A 1 -0.916 11.035 1.333 1.00 0.00 C ATOM 4 O MET A 1 -1.289 9.925 1.004 1.00 0.00 O ATOM 5 CB MET A 1 -1.982 10.576 3.600 1.00 0.00 C ATOM 6 CG MET A 1 -2.115 11.069 5.047 1.00 0.00 C ATOM 7 SD MET A 1 -0.531 11.670 5.696 1.00 0.00 S ATOM 8 CE MET A 1 0.533 10.261 5.285 1.00 0.00 C ATOM 0 H1 MET A 1 -1.558 13.606 3.163 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.100 13.124 1.628 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.974 12.681 3.014 1.00 0.00 H new ATOM 0 HA MET A 1 -0.261 11.805 3.216 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.973 10.407 3.177 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.462 9.618 3.585 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.855 11.868 5.093 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.482 10.258 5.676 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.273 10.122 6.073 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.075 9.361 5.194 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.041 10.452 4.340 1.00 0.00 H new ATOM 20 N LYS A 2 -0.237 11.801 0.505 1.00 0.00 N ATOM 21 CA LYS A 2 0.112 11.357 -0.884 1.00 0.00 C ATOM 22 C LYS A 2 0.974 10.086 -0.858 1.00 0.00 C ATOM 23 O LYS A 2 1.656 9.799 0.109 1.00 0.00 O ATOM 24 CB LYS A 2 0.879 12.449 -1.639 1.00 0.00 C ATOM 25 CG LYS A 2 -0.030 13.656 -1.898 1.00 0.00 C ATOM 26 CD LYS A 2 0.807 14.856 -2.358 1.00 0.00 C ATOM 27 CE LYS A 2 -0.043 16.133 -2.360 1.00 0.00 C ATOM 28 NZ LYS A 2 -0.149 16.684 -0.975 1.00 0.00 N ATOM 0 H LYS A 2 0.096 12.736 0.742 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.828 11.152 -1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.749 12.758 -1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.250 12.055 -2.585 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.771 13.407 -2.658 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.577 13.911 -0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.665 14.984 -1.697 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.200 14.671 -3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.404 16.875 -3.021 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.037 15.916 -2.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.056 17.182 -0.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.098 15.906 -0.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.633 17.349 -0.805 1.00 0.00 H new ATOM 42 N LEU A 3 0.929 9.342 -1.935 1.00 0.00 N ATOM 43 CA LEU A 3 1.708 8.074 -2.078 1.00 0.00 C ATOM 44 C LEU A 3 3.195 8.336 -1.817 1.00 0.00 C ATOM 45 O LEU A 3 3.807 7.630 -1.036 1.00 0.00 O ATOM 46 CB LEU A 3 1.568 7.541 -3.507 1.00 0.00 C ATOM 47 CG LEU A 3 1.270 6.040 -3.528 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.440 5.545 -4.963 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.240 5.259 -2.630 1.00 0.00 C ATOM 0 H LEU A 3 0.362 9.572 -2.751 1.00 0.00 H new ATOM 0 HA LEU A 3 1.322 7.351 -1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.768 8.077 -4.018 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.487 7.737 -4.059 1.00 0.00 H new ATOM 0 HG LEU A 3 0.257 5.880 -3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.233 4.476 -5.006 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.746 6.075 -5.615 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.462 5.730 -5.293 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.998 4.197 -2.670 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.261 5.412 -2.978 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.150 5.613 -1.603 1.00 0.00 H new ATOM 61 N ASP A 4 3.745 9.339 -2.472 1.00 0.00 N ATOM 62 CA ASP A 4 5.187 9.711 -2.318 1.00 0.00 C ATOM 63 C ASP A 4 5.481 10.073 -0.857 1.00 0.00 C ATOM 64 O ASP A 4 6.492 9.654 -0.321 1.00 0.00 O ATOM 65 CB ASP A 4 5.514 10.892 -3.241 1.00 0.00 C ATOM 66 CG ASP A 4 6.756 10.573 -4.078 1.00 0.00 C ATOM 67 OD1 ASP A 4 6.606 9.922 -5.098 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.836 10.980 -3.693 1.00 0.00 O ATOM 0 H ASP A 4 3.233 9.931 -3.126 1.00 0.00 H new ATOM 0 HA ASP A 4 5.812 8.863 -2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.667 11.098 -3.896 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.685 11.791 -2.649 1.00 0.00 H new ATOM 73 N GLU A 5 4.606 10.829 -0.224 1.00 0.00 N ATOM 74 CA GLU A 5 4.785 11.236 1.200 1.00 0.00 C ATOM 75 C GLU A 5 4.735 9.987 2.092 1.00 0.00 C ATOM 76 O GLU A 5 5.593 9.800 2.937 1.00 0.00 O ATOM 77 CB GLU A 5 3.727 12.298 1.523 1.00 0.00 C ATOM 78 CG GLU A 5 2.562 11.828 2.399 1.00 0.00 C ATOM 79 CD GLU A 5 1.775 13.037 2.923 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.088 13.674 2.136 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.866 13.306 4.110 1.00 0.00 O ATOM 0 H GLU A 5 3.754 11.187 -0.655 1.00 0.00 H new ATOM 0 HA GLU A 5 5.758 11.690 1.388 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.218 13.134 2.021 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.322 12.679 0.585 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.904 11.177 1.824 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.940 11.240 3.235 1.00 0.00 H new ATOM 88 N ILE A 6 3.743 9.148 1.879 1.00 0.00 N ATOM 89 CA ILE A 6 3.558 7.880 2.647 1.00 0.00 C ATOM 90 C ILE A 6 4.775 6.977 2.384 1.00 0.00 C ATOM 91 O ILE A 6 5.162 6.240 3.268 1.00 0.00 O ATOM 92 CB ILE A 6 2.224 7.234 2.220 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.113 8.126 2.797 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.092 5.793 2.739 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.213 7.382 2.960 1.00 0.00 C ATOM 0 H ILE A 6 3.026 9.304 1.171 1.00 0.00 H new ATOM 0 HA ILE A 6 3.502 8.056 3.721 1.00 0.00 H new ATOM 0 HB ILE A 6 2.162 7.166 1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.429 8.513 3.765 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.965 8.985 2.143 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.138 5.376 2.416 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.906 5.187 2.342 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.137 5.793 3.828 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.962 8.059 3.371 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.547 7.017 1.989 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.076 6.538 3.637 1.00 0.00 H new ATOM 107 N ALA A 7 5.371 7.044 1.210 1.00 0.00 N ATOM 108 CA ALA A 7 6.572 6.211 0.878 1.00 0.00 C ATOM 109 C ALA A 7 7.734 6.684 1.764 1.00 0.00 C ATOM 110 O ALA A 7 8.481 5.868 2.270 1.00 0.00 O ATOM 111 CB ALA A 7 6.946 6.369 -0.600 1.00 0.00 C ATOM 0 H ALA A 7 5.065 7.656 0.454 1.00 0.00 H new ATOM 0 HA ALA A 7 6.355 5.158 1.059 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.820 5.757 -0.822 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.111 6.048 -1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.173 7.415 -0.808 1.00 0.00 H new ATOM 117 N ARG A 8 7.865 7.982 1.948 1.00 0.00 N ATOM 118 CA ARG A 8 8.945 8.577 2.799 1.00 0.00 C ATOM 119 C ARG A 8 8.656 8.226 4.270 1.00 0.00 C ATOM 120 O ARG A 8 9.571 7.980 5.036 1.00 0.00 O ATOM 121 CB ARG A 8 8.970 10.100 2.619 1.00 0.00 C ATOM 122 CG ARG A 8 9.381 10.462 1.186 1.00 0.00 C ATOM 123 CD ARG A 8 10.295 11.694 1.185 1.00 0.00 C ATOM 124 NE ARG A 8 11.717 11.269 1.337 1.00 0.00 N ATOM 125 CZ ARG A 8 12.299 11.297 2.508 1.00 0.00 C ATOM 126 NH1 ARG A 8 12.218 10.254 3.292 1.00 0.00 N ATOM 127 NH2 ARG A 8 12.951 12.368 2.880 1.00 0.00 N ATOM 0 H ARG A 8 7.244 8.673 1.527 1.00 0.00 H new ATOM 0 HA ARG A 8 9.915 8.177 2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.986 10.515 2.838 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.668 10.545 3.328 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.896 9.619 0.725 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.493 10.660 0.586 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.170 12.250 0.256 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.017 12.365 1.998 1.00 0.00 H new ATOM 0 HE ARG A 8 12.240 10.954 0.520 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.704 9.427 2.989 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.669 10.267 4.207 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.003 13.175 2.258 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.407 12.396 3.792 1.00 0.00 H new ATOM 141 N LEU A 9 7.392 8.198 4.641 1.00 0.00 N ATOM 142 CA LEU A 9 6.937 7.866 6.023 1.00 0.00 C ATOM 143 C LEU A 9 7.112 6.354 6.240 1.00 0.00 C ATOM 144 O LEU A 9 7.531 5.922 7.300 1.00 0.00 O ATOM 145 CB LEU A 9 5.452 8.233 6.130 1.00 0.00 C ATOM 146 CG LEU A 9 5.278 9.693 6.557 1.00 0.00 C ATOM 147 CD1 LEU A 9 3.863 10.166 6.214 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.495 9.808 8.068 1.00 0.00 C ATOM 0 H LEU A 9 6.624 8.404 4.002 1.00 0.00 H new ATOM 0 HA LEU A 9 7.512 8.412 6.771 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.963 8.070 5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.963 7.578 6.851 1.00 0.00 H new ATOM 0 HG LEU A 9 6.005 10.312 6.031 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.743 11.205 6.519 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.702 10.083 5.139 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.135 9.547 6.739 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.372 10.847 8.375 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.766 9.187 8.589 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.502 9.473 8.318 1.00 0.00 H new ATOM 160 N ALA A 10 6.793 5.571 5.231 1.00 0.00 N ATOM 161 CA ALA A 10 6.908 4.080 5.266 1.00 0.00 C ATOM 162 C ALA A 10 8.374 3.640 5.105 1.00 0.00 C ATOM 163 O ALA A 10 8.730 2.551 5.522 1.00 0.00 O ATOM 164 CB ALA A 10 6.081 3.504 4.116 1.00 0.00 C ATOM 0 H ALA A 10 6.441 5.929 4.343 1.00 0.00 H new ATOM 0 HA ALA A 10 6.543 3.715 6.226 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.153 2.416 4.125 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.039 3.800 4.234 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.461 3.885 3.168 1.00 0.00 H new ATOM 170 N GLY A 11 9.206 4.468 4.510 1.00 0.00 N ATOM 171 CA GLY A 11 10.650 4.147 4.298 1.00 0.00 C ATOM 172 C GLY A 11 10.867 3.298 3.042 1.00 0.00 C ATOM 173 O GLY A 11 11.670 2.380 3.062 1.00 0.00 O ATOM 0 H GLY A 11 8.929 5.382 4.153 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.219 5.073 4.213 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.035 3.614 5.167 1.00 0.00 H new ATOM 177 N VAL A 12 10.167 3.611 1.979 1.00 0.00 N ATOM 178 CA VAL A 12 10.295 2.862 0.684 1.00 0.00 C ATOM 179 C VAL A 12 10.146 3.840 -0.499 1.00 0.00 C ATOM 180 O VAL A 12 10.462 5.012 -0.370 1.00 0.00 O ATOM 181 CB VAL A 12 9.290 1.690 0.594 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.398 0.755 1.794 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.834 2.154 0.495 1.00 0.00 C ATOM 0 H VAL A 12 9.493 4.376 1.952 1.00 0.00 H new ATOM 0 HA VAL A 12 11.288 2.414 0.640 1.00 0.00 H new ATOM 0 HB VAL A 12 9.560 1.164 -0.322 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.675 -0.054 1.691 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.404 0.339 1.841 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.192 1.311 2.708 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.179 1.285 0.435 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.578 2.741 1.377 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.707 2.767 -0.398 1.00 0.00 H new ATOM 193 N SER A 13 9.670 3.379 -1.636 1.00 0.00 N ATOM 194 CA SER A 13 9.483 4.246 -2.836 1.00 0.00 C ATOM 195 C SER A 13 7.985 4.380 -3.144 1.00 0.00 C ATOM 196 O SER A 13 7.141 3.725 -2.550 1.00 0.00 O ATOM 197 CB SER A 13 10.214 3.624 -4.031 1.00 0.00 C ATOM 198 OG SER A 13 10.262 4.563 -5.099 1.00 0.00 O ATOM 0 H SER A 13 9.397 2.407 -1.780 1.00 0.00 H new ATOM 0 HA SER A 13 9.894 5.237 -2.642 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.224 3.334 -3.742 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.702 2.717 -4.353 1.00 0.00 H new ATOM 0 HG SER A 13 10.731 4.166 -5.863 1.00 0.00 H new ATOM 204 N ARG A 14 7.688 5.243 -4.089 1.00 0.00 N ATOM 205 CA ARG A 14 6.292 5.528 -4.547 1.00 0.00 C ATOM 206 C ARG A 14 5.493 4.233 -4.760 1.00 0.00 C ATOM 207 O ARG A 14 4.393 4.124 -4.254 1.00 0.00 O ATOM 208 CB ARG A 14 6.360 6.326 -5.854 1.00 0.00 C ATOM 209 CG ARG A 14 5.121 7.208 -6.006 1.00 0.00 C ATOM 210 CD ARG A 14 5.246 8.055 -7.276 1.00 0.00 C ATOM 211 NE ARG A 14 4.086 8.988 -7.349 1.00 0.00 N ATOM 212 CZ ARG A 14 4.243 10.224 -7.738 1.00 0.00 C ATOM 213 NH1 ARG A 14 4.675 11.113 -6.881 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.971 10.561 -8.973 1.00 0.00 N ATOM 0 H ARG A 14 8.395 5.787 -4.584 1.00 0.00 H new ATOM 0 HA ARG A 14 5.778 6.104 -3.777 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.258 6.944 -5.863 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.434 5.643 -6.701 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.225 6.589 -6.056 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.013 7.854 -5.135 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.181 8.616 -7.265 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.270 7.413 -8.157 1.00 0.00 H new ATOM 0 HE ARG A 14 3.157 8.656 -7.091 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.885 10.837 -5.922 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.802 12.082 -7.172 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.636 9.858 -9.632 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.094 11.527 -9.277 1.00 0.00 H new ATOM 228 N THR A 15 6.015 3.272 -5.486 1.00 0.00 N ATOM 229 CA THR A 15 5.268 2.000 -5.721 1.00 0.00 C ATOM 230 C THR A 15 5.439 0.999 -4.579 1.00 0.00 C ATOM 231 O THR A 15 4.472 0.351 -4.234 1.00 0.00 O ATOM 232 CB THR A 15 5.668 1.280 -7.009 1.00 0.00 C ATOM 233 OG1 THR A 15 6.725 1.938 -7.699 1.00 0.00 O ATOM 234 CG2 THR A 15 4.448 1.175 -7.918 1.00 0.00 C ATOM 0 H THR A 15 6.933 3.317 -5.928 1.00 0.00 H new ATOM 0 HA THR A 15 4.230 2.326 -5.795 1.00 0.00 H new ATOM 0 HB THR A 15 6.033 0.290 -6.736 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.945 1.439 -8.513 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.724 0.663 -8.840 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.664 0.613 -7.411 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.083 2.175 -8.154 1.00 0.00 H new ATOM 242 N THR A 16 6.614 0.865 -4.007 1.00 0.00 N ATOM 243 CA THR A 16 6.830 -0.107 -2.885 1.00 0.00 C ATOM 244 C THR A 16 5.823 0.174 -1.775 1.00 0.00 C ATOM 245 O THR A 16 5.236 -0.738 -1.220 1.00 0.00 O ATOM 246 CB THR A 16 8.231 -0.069 -2.271 1.00 0.00 C ATOM 247 OG1 THR A 16 9.069 0.915 -2.869 1.00 0.00 O ATOM 248 CG2 THR A 16 8.879 -1.454 -2.368 1.00 0.00 C ATOM 0 H THR A 16 7.444 1.395 -4.274 1.00 0.00 H new ATOM 0 HA THR A 16 6.702 -1.096 -3.325 1.00 0.00 H new ATOM 0 HB THR A 16 8.118 0.212 -1.224 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.995 0.775 -2.581 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.876 -1.421 -1.929 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.270 -2.179 -1.829 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.953 -1.749 -3.415 1.00 0.00 H new ATOM 256 N ALA A 17 5.631 1.432 -1.482 1.00 0.00 N ATOM 257 CA ALA A 17 4.661 1.837 -0.431 1.00 0.00 C ATOM 258 C ALA A 17 3.276 1.608 -1.041 1.00 0.00 C ATOM 259 O ALA A 17 2.397 1.144 -0.345 1.00 0.00 O ATOM 260 CB ALA A 17 4.912 3.286 -0.010 1.00 0.00 C ATOM 0 H ALA A 17 6.115 2.207 -1.936 1.00 0.00 H new ATOM 0 HA ALA A 17 4.758 1.257 0.487 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.195 3.571 0.760 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.924 3.380 0.384 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.796 3.941 -0.873 1.00 0.00 H new ATOM 266 N SER A 18 3.108 1.901 -2.317 1.00 0.00 N ATOM 267 CA SER A 18 1.818 1.702 -3.054 1.00 0.00 C ATOM 268 C SER A 18 1.363 0.242 -2.906 1.00 0.00 C ATOM 269 O SER A 18 0.178 -0.022 -2.799 1.00 0.00 O ATOM 270 CB SER A 18 2.028 1.987 -4.543 1.00 0.00 C ATOM 271 OG SER A 18 0.821 2.495 -5.091 1.00 0.00 O ATOM 0 H SER A 18 3.851 2.288 -2.899 1.00 0.00 H new ATOM 0 HA SER A 18 1.068 2.377 -2.642 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.835 2.707 -4.678 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.323 1.076 -5.063 1.00 0.00 H new ATOM 0 HG SER A 18 0.948 2.682 -6.045 1.00 0.00 H new ATOM 277 N TYR A 19 2.310 -0.677 -2.887 1.00 0.00 N ATOM 278 CA TYR A 19 2.033 -2.136 -2.733 1.00 0.00 C ATOM 279 C TYR A 19 1.207 -2.281 -1.456 1.00 0.00 C ATOM 280 O TYR A 19 0.176 -2.927 -1.416 1.00 0.00 O ATOM 281 CB TYR A 19 3.354 -2.871 -2.489 1.00 0.00 C ATOM 282 CG TYR A 19 4.316 -2.819 -3.660 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.942 -2.296 -4.908 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.612 -3.314 -3.484 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.851 -2.266 -5.969 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.522 -3.285 -4.545 1.00 0.00 C ATOM 287 CZ TYR A 19 6.146 -2.762 -5.787 1.00 0.00 C ATOM 288 OH TYR A 19 7.049 -2.739 -6.829 1.00 0.00 O ATOM 0 H TYR A 19 3.302 -0.457 -2.976 1.00 0.00 H new ATOM 0 HA TYR A 19 1.531 -2.534 -3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.840 -2.441 -1.613 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.140 -3.914 -2.255 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.942 -1.913 -5.049 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.910 -3.719 -2.528 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.555 -1.861 -6.926 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.522 -3.669 -4.405 1.00 0.00 H new ATOM 0 HH TYR A 19 7.901 -3.120 -6.532 1.00 0.00 H new ATOM 298 N VAL A 20 1.714 -1.644 -0.430 1.00 0.00 N ATOM 299 CA VAL A 20 1.090 -1.638 0.911 1.00 0.00 C ATOM 300 C VAL A 20 -0.210 -0.815 0.938 1.00 0.00 C ATOM 301 O VAL A 20 -1.172 -1.250 1.546 1.00 0.00 O ATOM 302 CB VAL A 20 2.120 -1.102 1.904 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.485 -0.901 3.278 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.273 -2.108 2.011 1.00 0.00 C ATOM 0 H VAL A 20 2.578 -1.104 -0.481 1.00 0.00 H new ATOM 0 HA VAL A 20 0.801 -2.652 1.186 1.00 0.00 H new ATOM 0 HB VAL A 20 2.492 -0.140 1.552 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.233 -0.519 3.972 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.665 -0.187 3.199 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.103 -1.853 3.645 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.015 -1.737 2.717 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.888 -3.067 2.359 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.736 -2.237 1.032 1.00 0.00 H new ATOM 314 N ILE A 21 -0.243 0.337 0.299 1.00 0.00 N ATOM 315 CA ILE A 21 -1.462 1.208 0.268 1.00 0.00 C ATOM 316 C ILE A 21 -2.609 0.455 -0.415 1.00 0.00 C ATOM 317 O ILE A 21 -3.741 0.500 0.039 1.00 0.00 O ATOM 318 CB ILE A 21 -1.195 2.499 -0.512 1.00 0.00 C ATOM 319 CG1 ILE A 21 0.108 3.127 -0.014 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.365 3.457 -0.288 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.188 4.628 -0.292 1.00 0.00 C ATOM 0 H ILE A 21 0.551 0.717 -0.217 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.725 1.461 1.295 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.100 2.288 -1.577 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.202 2.956 1.058 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.952 2.629 -0.491 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.189 4.382 -0.838 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.287 2.995 -0.642 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.455 3.679 0.775 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.134 5.018 0.084 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.124 4.803 -1.366 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.637 5.135 0.208 1.00 0.00 H new ATOM 333 N ASN A 22 -2.295 -0.224 -1.495 1.00 0.00 N ATOM 334 CA ASN A 22 -3.294 -1.015 -2.273 1.00 0.00 C ATOM 335 C ASN A 22 -3.588 -2.367 -1.601 1.00 0.00 C ATOM 336 O ASN A 22 -4.547 -3.016 -1.984 1.00 0.00 O ATOM 337 CB ASN A 22 -2.717 -1.277 -3.668 1.00 0.00 C ATOM 338 CG ASN A 22 -3.241 -0.249 -4.675 1.00 0.00 C ATOM 339 OD1 ASN A 22 -3.997 -0.587 -5.564 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.868 0.997 -4.574 1.00 0.00 N ATOM 0 H ASN A 22 -1.351 -0.260 -1.879 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.224 -0.449 -2.325 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.629 -1.234 -3.630 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.985 -2.282 -3.994 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.211 1.688 -5.241 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.233 1.280 -3.828 1.00 0.00 H new ATOM 347 N GLY A 23 -2.796 -2.798 -0.639 1.00 0.00 N ATOM 348 CA GLY A 23 -3.014 -4.109 0.051 1.00 0.00 C ATOM 349 C GLY A 23 -2.535 -5.245 -0.862 1.00 0.00 C ATOM 350 O GLY A 23 -3.095 -6.325 -0.843 1.00 0.00 O ATOM 0 H GLY A 23 -1.988 -2.278 -0.298 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.470 -4.131 0.995 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.070 -4.238 0.288 1.00 0.00 H new ATOM 354 N LYS A 24 -1.513 -4.997 -1.651 1.00 0.00 N ATOM 355 CA LYS A 24 -0.931 -5.990 -2.598 1.00 0.00 C ATOM 356 C LYS A 24 0.514 -6.366 -2.235 1.00 0.00 C ATOM 357 O LYS A 24 1.202 -6.945 -3.053 1.00 0.00 O ATOM 358 CB LYS A 24 -0.909 -5.310 -3.954 1.00 0.00 C ATOM 359 CG LYS A 24 -2.094 -5.744 -4.812 1.00 0.00 C ATOM 360 CD LYS A 24 -2.742 -4.532 -5.487 1.00 0.00 C ATOM 361 CE LYS A 24 -4.266 -4.676 -5.448 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.677 -5.941 -6.128 1.00 0.00 N ATOM 0 H LYS A 24 -1.039 -4.094 -1.672 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.524 -6.904 -2.575 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.931 -4.228 -3.821 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.022 -5.549 -4.468 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.761 -6.454 -5.569 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.829 -6.259 -4.193 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.440 -3.616 -4.979 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.400 -4.452 -6.519 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.613 -4.680 -4.415 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.733 -3.822 -5.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.703 -6.074 -6.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.436 -5.886 -7.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.178 -6.745 -5.696 1.00 0.00 H new ATOM 376 N ALA A 25 0.968 -6.043 -1.045 1.00 0.00 N ATOM 377 CA ALA A 25 2.361 -6.353 -0.578 1.00 0.00 C ATOM 378 C ALA A 25 2.842 -7.741 -1.025 1.00 0.00 C ATOM 379 O ALA A 25 3.859 -7.831 -1.695 1.00 0.00 O ATOM 380 CB ALA A 25 2.420 -6.240 0.948 1.00 0.00 C ATOM 0 H ALA A 25 0.404 -5.556 -0.349 1.00 0.00 H new ATOM 0 HA ALA A 25 3.032 -5.627 -1.037 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.430 -6.464 1.291 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.152 -5.227 1.248 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.720 -6.948 1.393 1.00 0.00 H new ATOM 386 N LYS A 26 2.127 -8.788 -0.666 1.00 0.00 N ATOM 387 CA LYS A 26 2.487 -10.190 -1.041 1.00 0.00 C ATOM 388 C LYS A 26 2.526 -10.340 -2.572 1.00 0.00 C ATOM 389 O LYS A 26 3.384 -11.029 -3.093 1.00 0.00 O ATOM 390 CB LYS A 26 1.452 -11.159 -0.455 1.00 0.00 C ATOM 391 CG LYS A 26 2.114 -12.148 0.513 1.00 0.00 C ATOM 392 CD LYS A 26 1.761 -11.784 1.959 1.00 0.00 C ATOM 393 CE LYS A 26 2.093 -12.954 2.895 1.00 0.00 C ATOM 394 NZ LYS A 26 0.996 -13.166 3.890 1.00 0.00 N ATOM 0 H LYS A 26 1.277 -8.718 -0.107 1.00 0.00 H new ATOM 0 HA LYS A 26 3.474 -10.421 -0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.677 -10.598 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.962 -11.705 -1.261 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.781 -13.162 0.293 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.196 -12.132 0.379 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.315 -10.896 2.264 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.701 -11.539 2.032 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.241 -13.862 2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.029 -12.754 3.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.241 -13.962 4.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.873 -12.305 4.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.110 -13.379 3.389 1.00 0.00 H new ATOM 408 N GLN A 27 1.611 -9.701 -3.269 1.00 0.00 N ATOM 409 CA GLN A 27 1.529 -9.751 -4.770 1.00 0.00 C ATOM 410 C GLN A 27 2.843 -9.282 -5.401 1.00 0.00 C ATOM 411 O GLN A 27 3.288 -9.838 -6.388 1.00 0.00 O ATOM 412 CB GLN A 27 0.464 -8.779 -5.293 1.00 0.00 C ATOM 413 CG GLN A 27 -0.874 -8.995 -4.584 1.00 0.00 C ATOM 414 CD GLN A 27 -2.028 -9.100 -5.586 1.00 0.00 C ATOM 415 OE1 GLN A 27 -3.039 -8.442 -5.436 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.940 -9.901 -6.613 1.00 0.00 N ATOM 0 H GLN A 27 0.888 -9.123 -2.840 1.00 0.00 H new ATOM 0 HA GLN A 27 1.297 -10.784 -5.030 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.798 -7.753 -5.141 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.337 -8.917 -6.367 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.827 -9.904 -3.985 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.061 -8.170 -3.897 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.098 -10.460 -6.753 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.713 -9.968 -7.275 1.00 0.00 H new ATOM 425 N TYR A 28 3.430 -8.261 -4.827 1.00 0.00 N ATOM 426 CA TYR A 28 4.700 -7.673 -5.318 1.00 0.00 C ATOM 427 C TYR A 28 5.889 -8.439 -4.714 1.00 0.00 C ATOM 428 O TYR A 28 6.256 -9.475 -5.243 1.00 0.00 O ATOM 429 CB TYR A 28 4.623 -6.199 -4.905 1.00 0.00 C ATOM 430 CG TYR A 28 3.483 -5.501 -5.617 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.459 -5.428 -7.013 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.451 -4.914 -4.877 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.411 -4.772 -7.669 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.409 -4.255 -5.532 1.00 0.00 C ATOM 435 CZ TYR A 28 1.385 -4.183 -6.925 1.00 0.00 C ATOM 436 OH TYR A 28 0.352 -3.529 -7.560 1.00 0.00 O ATOM 0 H TYR A 28 3.056 -7.796 -4.000 1.00 0.00 H new ATOM 0 HA TYR A 28 4.845 -7.746 -6.396 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.484 -6.125 -3.826 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.564 -5.701 -5.140 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.253 -5.880 -7.588 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.460 -4.971 -3.799 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.395 -4.721 -8.748 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.617 -3.798 -4.957 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.274 -3.180 -6.892 1.00 0.00 H new ATOM 446 N ARG A 29 6.478 -7.962 -3.639 1.00 0.00 N ATOM 447 CA ARG A 29 7.633 -8.645 -2.983 1.00 0.00 C ATOM 448 C ARG A 29 7.883 -8.141 -1.553 1.00 0.00 C ATOM 449 O ARG A 29 9.003 -8.159 -1.064 1.00 0.00 O ATOM 450 CB ARG A 29 8.878 -8.541 -3.876 1.00 0.00 C ATOM 451 CG ARG A 29 9.395 -7.097 -3.940 1.00 0.00 C ATOM 452 CD ARG A 29 10.691 -7.038 -4.757 1.00 0.00 C ATOM 453 NE ARG A 29 11.795 -7.747 -4.041 1.00 0.00 N ATOM 454 CZ ARG A 29 12.973 -7.864 -4.597 1.00 0.00 C ATOM 455 NH1 ARG A 29 13.116 -8.610 -5.664 1.00 0.00 N ATOM 456 NH2 ARG A 29 13.998 -7.236 -4.078 1.00 0.00 N ATOM 0 H ARG A 29 6.192 -7.098 -3.178 1.00 0.00 H new ATOM 0 HA ARG A 29 7.385 -9.701 -2.871 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.661 -9.194 -3.490 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.639 -8.889 -4.881 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.641 -6.452 -4.392 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.573 -6.721 -2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.532 -7.493 -5.735 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.971 -5.999 -4.931 1.00 0.00 H new ATOM 0 HE ARG A 29 11.629 -8.141 -3.115 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.311 -9.097 -6.058 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.033 -8.704 -6.101 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.875 -6.660 -3.245 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.920 -7.323 -4.506 1.00 0.00 H new ATOM 470 N VAL A 30 6.849 -7.710 -0.879 1.00 0.00 N ATOM 471 CA VAL A 30 6.988 -7.213 0.521 1.00 0.00 C ATOM 472 C VAL A 30 6.122 -8.133 1.400 1.00 0.00 C ATOM 473 O VAL A 30 5.282 -7.707 2.164 1.00 0.00 O ATOM 474 CB VAL A 30 6.637 -5.708 0.590 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.171 -4.925 -0.612 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.138 -5.453 0.598 1.00 0.00 C ATOM 0 H VAL A 30 5.898 -7.681 -1.247 1.00 0.00 H new ATOM 0 HA VAL A 30 8.011 -7.262 0.895 1.00 0.00 H new ATOM 0 HB VAL A 30 7.099 -5.377 1.520 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.897 -3.875 -0.513 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.257 -5.014 -0.651 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.740 -5.328 -1.529 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.952 -4.380 0.647 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.695 -5.857 -0.313 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.691 -5.939 1.465 1.00 0.00 H new ATOM 486 N SER A 31 6.355 -9.420 1.250 1.00 0.00 N ATOM 487 CA SER A 31 5.662 -10.542 1.964 1.00 0.00 C ATOM 488 C SER A 31 5.260 -10.224 3.415 1.00 0.00 C ATOM 489 O SER A 31 4.190 -10.616 3.848 1.00 0.00 O ATOM 490 CB SER A 31 6.575 -11.772 1.890 1.00 0.00 C ATOM 491 OG SER A 31 5.959 -12.904 2.495 1.00 0.00 O ATOM 0 H SER A 31 7.064 -9.760 0.600 1.00 0.00 H new ATOM 0 HA SER A 31 4.711 -10.725 1.464 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.808 -11.994 0.849 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.520 -11.558 2.389 1.00 0.00 H new ATOM 0 HG SER A 31 6.560 -13.675 2.434 1.00 0.00 H new ATOM 497 N ASP A 32 6.100 -9.528 4.141 1.00 0.00 N ATOM 498 CA ASP A 32 5.806 -9.160 5.568 1.00 0.00 C ATOM 499 C ASP A 32 6.690 -8.019 6.073 1.00 0.00 C ATOM 500 O ASP A 32 6.205 -7.137 6.757 1.00 0.00 O ATOM 501 CB ASP A 32 5.987 -10.370 6.490 1.00 0.00 C ATOM 502 CG ASP A 32 4.702 -10.603 7.294 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.472 -9.862 8.237 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.967 -11.518 6.956 1.00 0.00 O ATOM 0 H ASP A 32 6.999 -9.190 3.799 1.00 0.00 H new ATOM 0 HA ASP A 32 4.769 -8.825 5.588 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.225 -11.256 5.901 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.825 -10.202 7.166 1.00 0.00 H new ATOM 509 N LYS A 33 7.957 -8.063 5.729 1.00 0.00 N ATOM 510 CA LYS A 33 8.984 -7.046 6.120 1.00 0.00 C ATOM 511 C LYS A 33 8.411 -5.624 6.049 1.00 0.00 C ATOM 512 O LYS A 33 8.410 -4.917 7.040 1.00 0.00 O ATOM 513 CB LYS A 33 10.162 -7.148 5.148 1.00 0.00 C ATOM 514 CG LYS A 33 10.848 -8.517 5.228 1.00 0.00 C ATOM 515 CD LYS A 33 10.881 -9.162 3.837 1.00 0.00 C ATOM 516 CE LYS A 33 12.224 -8.888 3.145 1.00 0.00 C ATOM 517 NZ LYS A 33 12.227 -7.536 2.507 1.00 0.00 N ATOM 0 H LYS A 33 8.341 -8.814 5.155 1.00 0.00 H new ATOM 0 HA LYS A 33 9.299 -7.242 7.145 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.810 -6.977 4.131 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.886 -6.365 5.371 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.862 -8.404 5.611 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.314 -9.162 5.926 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.724 -10.237 3.925 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.066 -8.770 3.229 1.00 0.00 H new ATOM 0 HE2 LYS A 33 13.033 -8.953 3.873 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.412 -9.652 2.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.144 -7.372 2.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.468 -7.485 1.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.070 -6.809 3.234 1.00 0.00 H new ATOM 531 N THR A 34 7.929 -5.231 4.891 1.00 0.00 N ATOM 532 CA THR A 34 7.337 -3.874 4.696 1.00 0.00 C ATOM 533 C THR A 34 5.842 -3.892 5.038 1.00 0.00 C ATOM 534 O THR A 34 5.319 -2.827 5.281 1.00 0.00 O ATOM 535 CB THR A 34 7.596 -3.368 3.262 1.00 0.00 C ATOM 536 OG1 THR A 34 8.403 -2.198 3.313 1.00 0.00 O ATOM 537 CG2 THR A 34 6.302 -3.036 2.503 1.00 0.00 C ATOM 0 H THR A 34 7.923 -5.813 4.054 1.00 0.00 H new ATOM 0 HA THR A 34 7.822 -3.174 5.377 1.00 0.00 H new ATOM 0 HB THR A 34 8.098 -4.174 2.727 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.953 -2.144 2.504 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.548 -2.685 1.501 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.682 -3.930 2.433 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.757 -2.257 3.036 1.00 0.00 H new ATOM 545 N VAL A 35 5.162 -5.025 5.060 1.00 0.00 N ATOM 546 CA VAL A 35 3.705 -5.059 5.391 1.00 0.00 C ATOM 547 C VAL A 35 3.533 -4.333 6.726 1.00 0.00 C ATOM 548 O VAL A 35 3.087 -3.209 6.738 1.00 0.00 O ATOM 549 CB VAL A 35 3.225 -6.519 5.461 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.786 -6.616 5.960 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.269 -7.120 4.062 1.00 0.00 C ATOM 0 H VAL A 35 5.570 -5.938 4.858 1.00 0.00 H new ATOM 0 HA VAL A 35 3.103 -4.565 4.628 1.00 0.00 H new ATOM 0 HB VAL A 35 3.878 -7.052 6.152 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.483 -7.662 5.996 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.717 -6.184 6.958 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.129 -6.071 5.283 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.931 -8.155 4.100 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.617 -6.549 3.400 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.291 -7.086 3.683 1.00 0.00 H new ATOM 561 N GLU A 36 3.886 -4.942 7.825 1.00 0.00 N ATOM 562 CA GLU A 36 3.747 -4.268 9.161 1.00 0.00 C ATOM 563 C GLU A 36 4.438 -2.885 9.185 1.00 0.00 C ATOM 564 O GLU A 36 3.978 -1.985 9.866 1.00 0.00 O ATOM 565 CB GLU A 36 4.298 -5.174 10.273 1.00 0.00 C ATOM 566 CG GLU A 36 5.650 -5.784 9.870 1.00 0.00 C ATOM 567 CD GLU A 36 6.638 -5.725 11.039 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.305 -4.713 11.181 1.00 0.00 O ATOM 569 OE2 GLU A 36 6.709 -6.699 11.772 1.00 0.00 O ATOM 0 H GLU A 36 4.269 -5.887 7.861 1.00 0.00 H new ATOM 0 HA GLU A 36 2.685 -4.098 9.338 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.414 -4.598 11.191 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.585 -5.971 10.484 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.510 -6.819 9.557 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.058 -5.245 9.015 1.00 0.00 H new ATOM 576 N LYS A 37 5.518 -2.731 8.450 1.00 0.00 N ATOM 577 CA LYS A 37 6.309 -1.457 8.357 1.00 0.00 C ATOM 578 C LYS A 37 5.510 -0.335 7.656 1.00 0.00 C ATOM 579 O LYS A 37 5.148 0.663 8.256 1.00 0.00 O ATOM 580 CB LYS A 37 7.569 -1.796 7.541 1.00 0.00 C ATOM 581 CG LYS A 37 8.700 -0.792 7.762 1.00 0.00 C ATOM 582 CD LYS A 37 9.803 -1.070 6.733 1.00 0.00 C ATOM 583 CE LYS A 37 10.800 0.093 6.689 1.00 0.00 C ATOM 584 NZ LYS A 37 10.781 0.723 5.337 1.00 0.00 N ATOM 0 H LYS A 37 5.903 -3.483 7.878 1.00 0.00 H new ATOM 0 HA LYS A 37 6.552 -1.087 9.353 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.915 -2.793 7.812 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.315 -1.824 6.481 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.329 0.227 7.654 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.094 -0.882 8.774 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.323 -1.993 6.989 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.361 -1.216 5.747 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.545 0.832 7.448 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.803 -0.267 6.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.571 1.395 5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.877 -0.014 4.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.882 1.228 5.202 1.00 0.00 H new ATOM 598 N VAL A 38 5.256 -0.526 6.383 1.00 0.00 N ATOM 599 CA VAL A 38 4.510 0.420 5.499 1.00 0.00 C ATOM 600 C VAL A 38 3.001 0.378 5.783 1.00 0.00 C ATOM 601 O VAL A 38 2.365 1.411 5.682 1.00 0.00 O ATOM 602 CB VAL A 38 4.815 0.013 4.045 1.00 0.00 C ATOM 603 CG1 VAL A 38 4.101 0.893 3.021 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.317 0.089 3.760 1.00 0.00 C ATOM 0 H VAL A 38 5.562 -1.365 5.890 1.00 0.00 H new ATOM 0 HA VAL A 38 4.827 1.446 5.685 1.00 0.00 H new ATOM 0 HB VAL A 38 4.452 -1.010 3.945 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.354 0.559 2.015 1.00 0.00 H new ATOM 0 HG12 VAL A 38 3.023 0.820 3.167 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.416 1.929 3.149 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.507 -0.203 2.727 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.666 1.109 3.919 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.849 -0.585 4.431 1.00 0.00 H new ATOM 614 N MET A 39 2.425 -0.759 6.129 1.00 0.00 N ATOM 615 CA MET A 39 0.951 -0.827 6.411 1.00 0.00 C ATOM 616 C MET A 39 0.614 0.016 7.642 1.00 0.00 C ATOM 617 O MET A 39 -0.450 0.607 7.691 1.00 0.00 O ATOM 618 CB MET A 39 0.454 -2.257 6.644 1.00 0.00 C ATOM 619 CG MET A 39 0.741 -3.181 5.453 1.00 0.00 C ATOM 620 SD MET A 39 -0.699 -3.287 4.359 1.00 0.00 S ATOM 621 CE MET A 39 0.134 -4.084 2.963 1.00 0.00 C ATOM 0 H MET A 39 2.919 -1.646 6.228 1.00 0.00 H new ATOM 0 HA MET A 39 0.448 -0.439 5.525 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.930 -2.662 7.537 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.619 -2.239 6.835 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.600 -2.807 4.896 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.003 -4.176 5.814 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.412 -3.872 2.044 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.150 -3.699 2.878 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.166 -5.161 3.125 1.00 0.00 H new ATOM 631 N ALA A 40 1.517 0.068 8.597 1.00 0.00 N ATOM 632 CA ALA A 40 1.310 0.870 9.839 1.00 0.00 C ATOM 633 C ALA A 40 1.133 2.340 9.429 1.00 0.00 C ATOM 634 O ALA A 40 0.342 3.031 10.037 1.00 0.00 O ATOM 635 CB ALA A 40 2.529 0.738 10.760 1.00 0.00 C ATOM 0 H ALA A 40 2.409 -0.426 8.561 1.00 0.00 H new ATOM 0 HA ALA A 40 0.431 0.512 10.374 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.368 1.327 11.663 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.670 -0.309 11.029 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.417 1.102 10.243 1.00 0.00 H new ATOM 641 N VAL A 41 1.843 2.790 8.411 1.00 0.00 N ATOM 642 CA VAL A 41 1.751 4.192 7.913 1.00 0.00 C ATOM 643 C VAL A 41 0.437 4.355 7.131 1.00 0.00 C ATOM 644 O VAL A 41 -0.318 5.269 7.401 1.00 0.00 O ATOM 645 CB VAL A 41 3.029 4.471 7.090 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.761 4.755 5.614 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.785 5.649 7.705 1.00 0.00 C ATOM 0 H VAL A 41 2.505 2.212 7.892 1.00 0.00 H new ATOM 0 HA VAL A 41 1.712 4.932 8.713 1.00 0.00 H new ATOM 0 HB VAL A 41 3.626 3.560 7.128 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.705 4.941 5.102 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.266 3.895 5.162 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.120 5.632 5.523 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.686 5.846 7.125 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.148 6.534 7.698 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.060 5.409 8.732 1.00 0.00 H new ATOM 657 N VAL A 42 0.155 3.486 6.185 1.00 0.00 N ATOM 658 CA VAL A 42 -1.107 3.571 5.380 1.00 0.00 C ATOM 659 C VAL A 42 -2.321 3.624 6.316 1.00 0.00 C ATOM 660 O VAL A 42 -3.206 4.433 6.101 1.00 0.00 O ATOM 661 CB VAL A 42 -1.215 2.364 4.431 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.480 2.450 3.574 1.00 0.00 C ATOM 663 CG2 VAL A 42 -0.007 2.310 3.492 1.00 0.00 C ATOM 0 H VAL A 42 0.761 2.705 5.933 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.085 4.481 4.781 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.251 1.468 5.051 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.531 1.585 2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.357 2.465 4.221 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.454 3.362 2.977 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.100 1.450 2.828 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.034 3.224 2.899 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.907 2.217 4.079 1.00 0.00 H new ATOM 673 N ARG A 43 -2.360 2.786 7.323 1.00 0.00 N ATOM 674 CA ARG A 43 -3.497 2.766 8.274 1.00 0.00 C ATOM 675 C ARG A 43 -3.390 3.858 9.344 1.00 0.00 C ATOM 676 O ARG A 43 -4.413 4.421 9.693 1.00 0.00 O ATOM 677 CB ARG A 43 -3.602 1.369 8.884 1.00 0.00 C ATOM 678 CG ARG A 43 -4.266 0.408 7.892 1.00 0.00 C ATOM 679 CD ARG A 43 -5.216 -0.543 8.626 1.00 0.00 C ATOM 680 NE ARG A 43 -4.461 -1.720 9.152 1.00 0.00 N ATOM 681 CZ ARG A 43 -3.728 -1.610 10.231 1.00 0.00 C ATOM 682 NH1 ARG A 43 -4.273 -1.797 11.406 1.00 0.00 N ATOM 683 NH2 ARG A 43 -2.457 -1.315 10.124 1.00 0.00 N ATOM 0 H ARG A 43 -1.630 2.102 7.524 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.414 2.991 7.730 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.609 1.003 9.147 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.182 1.409 9.806 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.816 0.974 7.140 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.503 -0.165 7.365 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.705 -0.019 9.447 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.002 -0.878 7.949 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.517 -2.616 8.667 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.264 -2.027 11.478 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.707 -1.713 12.250 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.042 -1.172 9.203 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.881 -1.228 10.962 1.00 0.00 H new ATOM 697 N GLU A 44 -2.215 4.168 9.849 1.00 0.00 N ATOM 698 CA GLU A 44 -2.086 5.243 10.891 1.00 0.00 C ATOM 699 C GLU A 44 -2.520 6.575 10.269 1.00 0.00 C ATOM 700 O GLU A 44 -3.123 7.402 10.931 1.00 0.00 O ATOM 701 CB GLU A 44 -0.670 5.349 11.487 1.00 0.00 C ATOM 702 CG GLU A 44 0.304 6.074 10.549 1.00 0.00 C ATOM 703 CD GLU A 44 1.727 6.065 11.119 1.00 0.00 C ATOM 704 OE1 GLU A 44 2.369 5.026 11.063 1.00 0.00 O ATOM 705 OE2 GLU A 44 2.156 7.100 11.601 1.00 0.00 O ATOM 0 H GLU A 44 -1.337 3.721 9.583 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.733 4.982 11.728 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.717 5.879 12.438 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.291 4.349 11.698 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.298 5.594 9.571 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.026 7.102 10.401 1.00 0.00 H new ATOM 712 N HIS A 45 -2.219 6.762 9.004 1.00 0.00 N ATOM 713 CA HIS A 45 -2.584 7.997 8.263 1.00 0.00 C ATOM 714 C HIS A 45 -4.001 7.840 7.676 1.00 0.00 C ATOM 715 O HIS A 45 -4.627 8.832 7.351 1.00 0.00 O ATOM 716 CB HIS A 45 -1.523 8.168 7.178 1.00 0.00 C ATOM 717 CG HIS A 45 -0.214 8.541 7.824 1.00 0.00 C ATOM 718 ND1 HIS A 45 0.047 9.793 8.358 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.926 7.809 8.036 1.00 0.00 C ATOM 720 CE1 HIS A 45 1.297 9.765 8.857 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.880 8.580 8.687 1.00 0.00 N ATOM 0 H HIS A 45 -1.715 6.077 8.441 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.607 8.881 8.901 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.413 7.244 6.611 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.828 8.941 6.472 1.00 0.00 H new ATOM 0 HD2 HIS A 45 1.062 6.780 7.739 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.772 10.606 9.339 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.819 8.301 8.972 1.00 0.00 H new ATOM 729 N ASN A 46 -4.488 6.614 7.551 1.00 0.00 N ATOM 730 CA ASN A 46 -5.844 6.274 7.006 1.00 0.00 C ATOM 731 C ASN A 46 -5.927 6.601 5.507 1.00 0.00 C ATOM 732 O ASN A 46 -6.960 6.989 4.988 1.00 0.00 O ATOM 733 CB ASN A 46 -6.887 7.057 7.802 1.00 0.00 C ATOM 734 CG ASN A 46 -8.265 6.384 7.750 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.110 6.769 6.967 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.544 5.388 8.547 1.00 0.00 N ATOM 0 H ASN A 46 -3.956 5.789 7.826 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.032 5.205 7.109 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.563 7.143 8.839 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.962 8.070 7.406 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.462 4.944 8.507 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.844 5.054 9.210 1.00 0.00 H new ATOM 743 N TYR A 47 -4.826 6.444 4.820 1.00 0.00 N ATOM 744 CA TYR A 47 -4.742 6.724 3.355 1.00 0.00 C ATOM 745 C TYR A 47 -5.073 5.491 2.501 1.00 0.00 C ATOM 746 O TYR A 47 -4.492 4.436 2.680 1.00 0.00 O ATOM 747 CB TYR A 47 -3.321 7.197 3.047 1.00 0.00 C ATOM 748 CG TYR A 47 -3.209 7.596 1.597 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.978 8.650 1.093 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.329 6.903 0.762 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.864 9.011 -0.253 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.213 7.260 -0.583 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.982 8.314 -1.089 1.00 0.00 C ATOM 754 OH TYR A 47 -2.866 8.669 -2.415 1.00 0.00 O ATOM 0 H TYR A 47 -3.950 6.121 5.230 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.479 7.487 3.105 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.065 8.042 3.685 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.609 6.402 3.269 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.658 9.183 1.741 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.738 6.090 1.157 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.454 9.825 -0.647 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.533 6.725 -1.230 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.211 8.086 -2.854 1.00 0.00 H new ATOM 764 N HIS A 48 -5.994 5.643 1.575 1.00 0.00 N ATOM 765 CA HIS A 48 -6.406 4.526 0.666 1.00 0.00 C ATOM 766 C HIS A 48 -7.059 5.093 -0.610 1.00 0.00 C ATOM 767 O HIS A 48 -8.256 5.334 -0.629 1.00 0.00 O ATOM 768 CB HIS A 48 -7.366 3.576 1.401 1.00 0.00 C ATOM 769 CG HIS A 48 -7.557 2.293 0.628 1.00 0.00 C ATOM 770 ND1 HIS A 48 -8.383 1.280 1.087 1.00 0.00 N ATOM 771 CD2 HIS A 48 -7.045 1.839 -0.567 1.00 0.00 C ATOM 772 CE1 HIS A 48 -8.346 0.281 0.188 1.00 0.00 C ATOM 773 NE2 HIS A 48 -7.546 0.569 -0.841 1.00 0.00 N ATOM 0 H HIS A 48 -6.489 6.519 1.409 1.00 0.00 H new ATOM 0 HA HIS A 48 -5.522 3.959 0.372 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -6.973 3.352 2.393 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.329 4.066 1.543 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -6.358 2.385 -1.197 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -8.897 -0.643 0.286 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -7.345 -0.015 -1.653 1.00 0.00 H new ATOM 781 N PRO A 49 -6.262 5.291 -1.644 1.00 0.00 N ATOM 782 CA PRO A 49 -6.738 5.828 -2.951 1.00 0.00 C ATOM 783 C PRO A 49 -7.368 4.686 -3.771 1.00 0.00 C ATOM 784 O PRO A 49 -6.690 3.997 -4.521 1.00 0.00 O ATOM 785 CB PRO A 49 -5.458 6.382 -3.590 1.00 0.00 C ATOM 786 CG PRO A 49 -4.289 5.612 -2.961 1.00 0.00 C ATOM 787 CD PRO A 49 -4.800 5.011 -1.648 1.00 0.00 C ATOM 0 HA PRO A 49 -7.509 6.595 -2.876 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.474 6.247 -4.671 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -5.363 7.452 -3.404 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -3.938 4.828 -3.633 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -3.444 6.276 -2.778 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.602 3.940 -1.600 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.308 5.465 -0.788 1.00 0.00 H new ATOM 795 N ASN A 50 -8.660 4.485 -3.625 1.00 0.00 N ATOM 796 CA ASN A 50 -9.379 3.400 -4.369 1.00 0.00 C ATOM 797 C ASN A 50 -9.661 3.837 -5.817 1.00 0.00 C ATOM 798 O ASN A 50 -10.748 4.274 -6.165 1.00 0.00 O ATOM 799 CB ASN A 50 -10.665 3.010 -3.621 1.00 0.00 C ATOM 800 CG ASN A 50 -10.416 1.754 -2.778 1.00 0.00 C ATOM 801 OD1 ASN A 50 -10.567 1.782 -1.573 1.00 0.00 O ATOM 802 ND2 ASN A 50 -10.039 0.644 -3.357 1.00 0.00 N ATOM 0 H ASN A 50 -9.256 5.039 -3.009 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.745 2.515 -4.418 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -10.987 3.831 -2.980 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -11.470 2.827 -4.333 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -9.873 -0.192 -2.797 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -9.911 0.614 -4.368 1.00 0.00 H new ATOM 809 N ALA A 51 -8.653 3.708 -6.651 1.00 0.00 N ATOM 810 CA ALA A 51 -8.719 4.075 -8.093 1.00 0.00 C ATOM 811 C ALA A 51 -9.690 3.166 -8.861 1.00 0.00 C ATOM 812 O ALA A 51 -9.881 2.012 -8.516 1.00 0.00 O ATOM 813 CB ALA A 51 -7.321 3.976 -8.713 1.00 0.00 C ATOM 0 H ALA A 51 -7.744 3.343 -6.367 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.087 5.099 -8.165 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -7.371 4.245 -9.768 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -6.645 4.657 -8.197 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.951 2.955 -8.616 1.00 0.00 H new ATOM 819 N VAL A 52 -10.279 3.724 -9.894 1.00 0.00 N ATOM 820 CA VAL A 52 -11.262 3.038 -10.795 1.00 0.00 C ATOM 821 C VAL A 52 -12.552 2.700 -10.026 1.00 0.00 C ATOM 822 O VAL A 52 -12.575 1.834 -9.168 1.00 0.00 O ATOM 823 CB VAL A 52 -10.640 1.773 -11.406 1.00 0.00 C ATOM 824 CG1 VAL A 52 -11.580 1.148 -12.442 1.00 0.00 C ATOM 825 CG2 VAL A 52 -9.305 2.100 -12.084 1.00 0.00 C ATOM 0 H VAL A 52 -10.103 4.692 -10.163 1.00 0.00 H new ATOM 0 HA VAL A 52 -11.520 3.716 -11.609 1.00 0.00 H new ATOM 0 HB VAL A 52 -10.474 1.065 -10.594 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -11.118 0.254 -12.860 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.522 0.879 -11.964 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.770 1.865 -13.240 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -8.881 1.191 -12.510 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -9.469 2.830 -12.877 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -8.614 2.512 -11.348 1.00 0.00 H new ATOM 835 N ALA A 53 -13.618 3.393 -10.349 1.00 0.00 N ATOM 836 CA ALA A 53 -14.944 3.177 -9.689 1.00 0.00 C ATOM 837 C ALA A 53 -16.061 3.240 -10.744 1.00 0.00 C ATOM 838 O ALA A 53 -16.628 4.289 -11.008 1.00 0.00 O ATOM 839 CB ALA A 53 -15.132 4.239 -8.596 1.00 0.00 C ATOM 0 H ALA A 53 -13.623 4.120 -11.064 1.00 0.00 H new ATOM 0 HA ALA A 53 -14.986 2.193 -9.223 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -16.095 4.092 -8.108 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -14.334 4.148 -7.859 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -15.100 5.232 -9.044 1.00 0.00 H new ATOM 845 N ALA A 54 -16.355 2.107 -11.345 1.00 0.00 N ATOM 846 CA ALA A 54 -17.409 1.988 -12.401 1.00 0.00 C ATOM 847 C ALA A 54 -18.782 2.473 -11.909 1.00 0.00 C ATOM 848 O ALA A 54 -19.426 3.251 -12.592 1.00 0.00 O ATOM 849 CB ALA A 54 -17.521 0.532 -12.867 1.00 0.00 C ATOM 0 H ALA A 54 -15.885 1.226 -11.135 1.00 0.00 H new ATOM 0 HA ALA A 54 -17.107 2.626 -13.231 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -18.290 0.454 -13.635 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -16.565 0.206 -13.276 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -17.788 -0.101 -12.021 1.00 0.00 H new ATOM 855 N GLY A 55 -19.218 2.021 -10.753 1.00 0.00 N ATOM 856 CA GLY A 55 -20.542 2.428 -10.184 1.00 0.00 C ATOM 857 C GLY A 55 -21.616 1.412 -10.587 1.00 0.00 C ATOM 858 O GLY A 55 -22.593 1.770 -11.223 1.00 0.00 O ATOM 0 H GLY A 55 -18.695 1.370 -10.167 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -20.477 2.491 -9.098 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -20.814 3.420 -10.545 1.00 0.00 H new ATOM 862 N LEU A 56 -21.428 0.163 -10.217 1.00 0.00 N ATOM 863 CA LEU A 56 -22.398 -0.931 -10.546 1.00 0.00 C ATOM 864 C LEU A 56 -23.701 -0.862 -9.726 1.00 0.00 C ATOM 865 O LEU A 56 -24.627 -1.600 -10.013 1.00 0.00 O ATOM 866 CB LEU A 56 -21.707 -2.288 -10.345 1.00 0.00 C ATOM 867 CG LEU A 56 -21.721 -3.094 -11.647 1.00 0.00 C ATOM 868 CD1 LEU A 56 -20.709 -4.239 -11.553 1.00 0.00 C ATOM 869 CD2 LEU A 56 -23.118 -3.675 -11.889 1.00 0.00 C ATOM 0 H LEU A 56 -20.616 -0.150 -9.684 1.00 0.00 H new ATOM 0 HA LEU A 56 -22.695 -0.803 -11.587 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -20.679 -2.134 -10.016 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -22.213 -2.848 -9.558 1.00 0.00 H new ATOM 0 HG LEU A 56 -21.456 -2.435 -12.474 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -20.720 -4.812 -12.480 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -19.712 -3.831 -11.391 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -20.974 -4.891 -10.721 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -23.119 -4.247 -12.817 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -23.389 -4.329 -11.060 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -23.842 -2.863 -11.962 1.00 0.00 H new ATOM 881 N ARG A 57 -23.782 -0.001 -8.735 1.00 0.00 N ATOM 882 CA ARG A 57 -25.013 0.131 -7.893 1.00 0.00 C ATOM 883 C ARG A 57 -26.138 0.778 -8.715 1.00 0.00 C ATOM 884 O ARG A 57 -27.224 0.229 -8.781 1.00 0.00 O ATOM 885 CB ARG A 57 -24.713 0.988 -6.656 1.00 0.00 C ATOM 886 CG ARG A 57 -23.744 0.253 -5.722 1.00 0.00 C ATOM 887 CD ARG A 57 -24.522 -0.645 -4.755 1.00 0.00 C ATOM 888 NE ARG A 57 -23.699 -0.905 -3.536 1.00 0.00 N ATOM 889 CZ ARG A 57 -23.787 -0.111 -2.501 1.00 0.00 C ATOM 890 NH1 ARG A 57 -24.684 -0.351 -1.578 1.00 0.00 N ATOM 891 NH2 ARG A 57 -22.977 0.911 -2.398 1.00 0.00 N ATOM 0 H ARG A 57 -23.026 0.630 -8.471 1.00 0.00 H new ATOM 0 HA ARG A 57 -25.330 -0.860 -7.569 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -24.282 1.941 -6.961 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -25.639 1.212 -6.127 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -23.048 -0.348 -6.307 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -23.149 0.975 -5.162 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -25.461 -0.168 -4.476 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -24.775 -1.587 -5.242 1.00 0.00 H new ATOM 0 HE ARG A 57 -23.066 -1.705 -3.511 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -25.308 -1.153 -1.669 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -24.759 0.264 -0.768 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -22.281 1.085 -3.123 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -23.041 1.534 -1.593 1.00 0.00 H new ATOM 905 N LEU A 58 -25.869 1.918 -9.325 1.00 0.00 N ATOM 906 CA LEU A 58 -26.854 2.671 -10.165 1.00 0.00 C ATOM 907 C LEU A 58 -28.012 3.205 -9.308 1.00 0.00 C ATOM 908 O LEU A 58 -28.837 2.444 -8.834 1.00 0.00 O ATOM 909 CB LEU A 58 -27.378 1.789 -11.307 1.00 0.00 C ATOM 910 CG LEU A 58 -27.278 2.545 -12.636 1.00 0.00 C ATOM 911 CD1 LEU A 58 -27.409 1.562 -13.800 1.00 0.00 C ATOM 912 CD2 LEU A 58 -28.396 3.589 -12.727 1.00 0.00 C ATOM 0 H LEU A 58 -24.958 2.373 -9.266 1.00 0.00 H new ATOM 0 HA LEU A 58 -26.341 3.527 -10.604 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -26.801 0.866 -11.359 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -28.413 1.508 -11.115 1.00 0.00 H new ATOM 0 HG LEU A 58 -26.311 3.045 -12.687 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -27.337 2.103 -14.743 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -26.610 0.823 -13.744 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -28.374 1.058 -13.743 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -28.319 4.123 -13.674 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -29.364 3.091 -12.668 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -28.301 4.296 -11.903 1.00 0.00 H new ATOM 924 N GLN A 59 -28.050 4.511 -9.128 1.00 0.00 N ATOM 925 CA GLN A 59 -29.095 5.225 -8.326 1.00 0.00 C ATOM 926 C GLN A 59 -28.868 5.003 -6.819 1.00 0.00 C ATOM 927 O GLN A 59 -28.512 5.965 -6.162 1.00 0.00 O ATOM 928 CB GLN A 59 -30.504 4.789 -8.762 1.00 0.00 C ATOM 929 CG GLN A 59 -31.530 5.898 -8.496 1.00 0.00 C ATOM 930 CD GLN A 59 -31.864 5.994 -7.002 1.00 0.00 C ATOM 931 OE1 GLN A 59 -31.662 7.026 -6.395 1.00 0.00 O ATOM 932 NE2 GLN A 59 -32.374 4.970 -6.371 1.00 0.00 N ATOM 0 H GLN A 59 -27.356 5.140 -9.531 1.00 0.00 H new ATOM 0 HA GLN A 59 -29.011 6.295 -8.515 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -30.499 4.540 -9.823 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -30.792 3.886 -8.224 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -31.137 6.853 -8.846 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -32.439 5.700 -9.063 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -32.548 4.098 -6.871 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -32.598 5.043 -5.379 1.00 0.00 H new TER 941 GLN A 59