USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 593 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 20 SER OG : rot 160:sc= 1.07 USER MOD Set 1.2: A 28 SER OG : rot -87:sc= 1.3 USER MOD Single : A 5 SER OG : rot 180:sc= -0.999 USER MOD Single : A 15 TYR OH : rot -164:sc= 0.382 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= -0.557 F(o=-1.4,f=-0.56) USER MOD Single : A 25 CYS SG : rot 36:sc= -1.12 USER MOD Single : A 29 CYS SG : rot 180:sc=-0.00201 USER MOD Single : A 31 MET CE :methyl 146:sc= -0.293 (180deg=-1.21) USER MOD Single : A 34 SER OG : rot 140:sc= -0.0716 USER MOD Single : A 46 GLN : amide:sc= -0.386 K(o=-0.39,f=-1.6) USER MOD Single : A 51 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.001) USER MOD Single : A 54 ASN : amide:sc= -0.154 X(o=-0.15,f=-0.018) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 HIS :FLIP no HE2:sc= -1.33 F(o=-1.9!,f=-1.3) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 CYS SG : rot -117:sc= 1.12 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 HIS :FLIP no HD1:sc= -0.906 F(o=-2.4!,f=-0.91) USER MOD Single : A 76 MET CE :methyl -172:sc= -1.12 (180deg=-1.22) USER MOD ----------------------------------------------------------------- ATOM 41 N VAL A 3 0.080 -2.107 -13.898 1.00 0.00 N ATOM 42 CA VAL A 3 0.985 -2.145 -12.752 1.00 0.00 C ATOM 43 C VAL A 3 1.708 -0.806 -12.591 1.00 0.00 C ATOM 44 O VAL A 3 2.435 -0.370 -13.486 1.00 0.00 O ATOM 45 CB VAL A 3 2.018 -3.295 -12.869 1.00 0.00 C ATOM 46 CG1 VAL A 3 2.899 -3.129 -14.103 1.00 0.00 C ATOM 47 CG2 VAL A 3 2.867 -3.386 -11.606 1.00 0.00 C ATOM 0 HA VAL A 3 0.376 -2.332 -11.867 1.00 0.00 H new ATOM 0 HB VAL A 3 1.466 -4.228 -12.981 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.612 -3.952 -14.155 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.276 -3.132 -14.998 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.439 -2.184 -14.040 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.586 -4.199 -11.708 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.400 -2.447 -11.458 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.223 -3.577 -10.748 1.00 0.00 H new ATOM 57 N ARG A 4 1.490 -0.152 -11.449 1.00 0.00 N ATOM 58 CA ARG A 4 2.113 1.143 -11.177 1.00 0.00 C ATOM 59 C ARG A 4 2.630 1.218 -9.737 1.00 0.00 C ATOM 60 O ARG A 4 2.238 0.419 -8.883 1.00 0.00 O ATOM 61 CB ARG A 4 1.114 2.274 -11.452 1.00 0.00 C ATOM 62 CG ARG A 4 -0.103 2.259 -10.538 1.00 0.00 C ATOM 63 CD ARG A 4 -1.222 3.143 -11.070 1.00 0.00 C ATOM 64 NE ARG A 4 -0.892 4.568 -10.983 1.00 0.00 N ATOM 65 CZ ARG A 4 -1.698 5.549 -11.397 1.00 0.00 C ATOM 66 NH1 ARG A 4 -2.889 5.269 -11.923 1.00 0.00 N ATOM 67 NH2 ARG A 4 -1.315 6.816 -11.280 1.00 0.00 N ATOM 0 H ARG A 4 0.889 -0.497 -10.700 1.00 0.00 H new ATOM 0 HA ARG A 4 2.969 1.258 -11.842 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.625 3.231 -11.344 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.779 2.206 -12.487 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.466 1.237 -10.434 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.186 2.598 -9.543 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.426 2.882 -12.108 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.135 2.948 -10.507 1.00 0.00 H new ATOM 0 HE ARG A 4 0.009 4.827 -10.581 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.192 4.299 -12.012 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.498 6.024 -12.237 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.406 7.039 -10.874 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.930 7.566 -11.596 1.00 0.00 H new ATOM 81 N SER A 5 3.517 2.180 -9.479 1.00 0.00 N ATOM 82 CA SER A 5 4.098 2.358 -8.149 1.00 0.00 C ATOM 83 C SER A 5 3.513 3.584 -7.451 1.00 0.00 C ATOM 84 O SER A 5 3.275 4.614 -8.085 1.00 0.00 O ATOM 85 CB SER A 5 5.620 2.493 -8.251 1.00 0.00 C ATOM 86 OG SER A 5 6.271 1.432 -7.575 1.00 0.00 O ATOM 0 H SER A 5 3.849 2.848 -10.175 1.00 0.00 H new ATOM 0 HA SER A 5 3.854 1.478 -7.555 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.919 2.498 -9.299 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.933 3.446 -7.826 1.00 0.00 H new ATOM 0 HG SER A 5 7.242 1.539 -7.656 1.00 0.00 H new ATOM 92 N VAL A 6 3.286 3.462 -6.143 1.00 0.00 N ATOM 93 CA VAL A 6 2.730 4.556 -5.349 1.00 0.00 C ATOM 94 C VAL A 6 3.603 4.857 -4.130 1.00 0.00 C ATOM 95 O VAL A 6 4.102 3.942 -3.469 1.00 0.00 O ATOM 96 CB VAL A 6 1.294 4.245 -4.870 1.00 0.00 C ATOM 97 CG1 VAL A 6 0.670 5.471 -4.217 1.00 0.00 C ATOM 98 CG2 VAL A 6 0.427 3.754 -6.023 1.00 0.00 C ATOM 0 H VAL A 6 3.479 2.614 -5.610 1.00 0.00 H new ATOM 0 HA VAL A 6 2.704 5.428 -6.002 1.00 0.00 H new ATOM 0 HB VAL A 6 1.352 3.449 -4.128 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.341 5.232 -3.886 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.271 5.772 -3.359 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.633 6.288 -4.938 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.578 3.543 -5.658 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.379 4.522 -6.795 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.859 2.845 -6.442 1.00 0.00 H new ATOM 108 N GLU A 7 3.774 6.146 -3.839 1.00 0.00 N ATOM 109 CA GLU A 7 4.580 6.589 -2.702 1.00 0.00 C ATOM 110 C GLU A 7 3.683 7.137 -1.590 1.00 0.00 C ATOM 111 O GLU A 7 2.968 8.117 -1.791 1.00 0.00 O ATOM 112 CB GLU A 7 5.578 7.665 -3.150 1.00 0.00 C ATOM 113 CG GLU A 7 6.356 7.301 -4.411 1.00 0.00 C ATOM 114 CD GLU A 7 6.860 8.516 -5.172 1.00 0.00 C ATOM 115 OE1 GLU A 7 7.267 9.504 -4.525 1.00 0.00 O ATOM 116 OE2 GLU A 7 6.850 8.475 -6.421 1.00 0.00 O ATOM 0 H GLU A 7 3.362 6.907 -4.379 1.00 0.00 H new ATOM 0 HA GLU A 7 5.131 5.733 -2.314 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.039 8.596 -3.324 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.284 7.851 -2.341 1.00 0.00 H new ATOM 0 HG2 GLU A 7 7.204 6.673 -4.139 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.718 6.708 -5.066 1.00 0.00 H new ATOM 123 N VAL A 8 3.726 6.499 -0.418 1.00 0.00 N ATOM 124 CA VAL A 8 2.908 6.925 0.722 1.00 0.00 C ATOM 125 C VAL A 8 3.724 7.772 1.703 1.00 0.00 C ATOM 126 O VAL A 8 4.641 7.275 2.354 1.00 0.00 O ATOM 127 CB VAL A 8 2.303 5.717 1.473 1.00 0.00 C ATOM 128 CG1 VAL A 8 1.209 6.174 2.427 1.00 0.00 C ATOM 129 CG2 VAL A 8 1.758 4.681 0.493 1.00 0.00 C ATOM 0 H VAL A 8 4.316 5.688 -0.233 1.00 0.00 H new ATOM 0 HA VAL A 8 2.096 7.528 0.317 1.00 0.00 H new ATOM 0 HB VAL A 8 3.097 5.249 2.054 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.795 5.310 2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.628 6.869 3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.419 6.671 1.864 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.338 3.842 1.047 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.981 5.135 -0.122 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.565 4.326 -0.147 1.00 0.00 H new ATOM 139 N ALA A 9 3.373 9.056 1.803 1.00 0.00 N ATOM 140 CA ALA A 9 4.062 9.986 2.697 1.00 0.00 C ATOM 141 C ALA A 9 3.497 9.916 4.115 1.00 0.00 C ATOM 142 O ALA A 9 2.577 10.657 4.462 1.00 0.00 O ATOM 143 CB ALA A 9 3.955 11.408 2.154 1.00 0.00 C ATOM 0 H ALA A 9 2.610 9.476 1.272 1.00 0.00 H new ATOM 0 HA ALA A 9 5.112 9.698 2.742 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.471 12.094 2.826 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.412 11.456 1.166 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.905 11.692 2.082 1.00 0.00 H new ATOM 149 N ARG A 10 4.054 9.022 4.931 1.00 0.00 N ATOM 150 CA ARG A 10 3.608 8.856 6.319 1.00 0.00 C ATOM 151 C ARG A 10 3.500 10.206 7.030 1.00 0.00 C ATOM 152 O ARG A 10 4.464 10.974 7.073 1.00 0.00 O ATOM 153 CB ARG A 10 4.564 7.941 7.091 1.00 0.00 C ATOM 154 CG ARG A 10 3.931 7.272 8.303 1.00 0.00 C ATOM 155 CD ARG A 10 4.917 7.145 9.453 1.00 0.00 C ATOM 156 NE ARG A 10 4.826 5.843 10.115 1.00 0.00 N ATOM 157 CZ ARG A 10 3.894 5.526 11.024 1.00 0.00 C ATOM 158 NH1 ARG A 10 2.965 6.411 11.377 1.00 0.00 N ATOM 159 NH2 ARG A 10 3.895 4.316 11.578 1.00 0.00 N ATOM 0 H ARG A 10 4.815 8.400 4.658 1.00 0.00 H new ATOM 0 HA ARG A 10 2.620 8.397 6.293 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.938 7.171 6.417 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.425 8.524 7.418 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.066 7.850 8.627 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.567 6.283 8.024 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.930 7.291 9.079 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.729 7.935 10.180 1.00 0.00 H new ATOM 0 HE ARG A 10 5.515 5.132 9.869 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.958 7.339 10.955 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.259 6.161 12.070 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.604 3.633 11.310 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.187 4.071 12.270 1.00 0.00 H new ATOM 173 N GLY A 11 2.319 10.485 7.580 1.00 0.00 N ATOM 174 CA GLY A 11 2.092 11.743 8.277 1.00 0.00 C ATOM 175 C GLY A 11 2.818 11.814 9.611 1.00 0.00 C ATOM 176 O GLY A 11 3.947 12.298 9.681 1.00 0.00 O ATOM 0 H GLY A 11 1.513 9.861 7.555 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.420 12.568 7.645 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.023 11.874 8.443 1.00 0.00 H new ATOM 180 N ARG A 12 2.167 11.327 10.670 1.00 0.00 N ATOM 181 CA ARG A 12 2.759 11.334 12.010 1.00 0.00 C ATOM 182 C ARG A 12 2.404 10.065 12.780 1.00 0.00 C ATOM 183 O ARG A 12 3.288 9.342 13.238 1.00 0.00 O ATOM 184 CB ARG A 12 2.329 12.582 12.800 1.00 0.00 C ATOM 185 CG ARG A 12 0.856 12.948 12.663 1.00 0.00 C ATOM 186 CD ARG A 12 0.086 12.657 13.944 1.00 0.00 C ATOM 187 NE ARG A 12 0.172 13.756 14.907 1.00 0.00 N ATOM 188 CZ ARG A 12 -0.678 13.925 15.926 1.00 0.00 C ATOM 189 NH1 ARG A 12 -1.678 13.069 16.122 1.00 0.00 N ATOM 190 NH2 ARG A 12 -0.528 14.955 16.753 1.00 0.00 N ATOM 0 H ARG A 12 1.231 10.923 10.626 1.00 0.00 H new ATOM 0 HA ARG A 12 3.842 11.364 11.888 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.553 12.422 13.855 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.932 13.429 12.471 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.765 14.005 12.415 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.416 12.388 11.838 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.960 12.471 13.702 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.475 11.746 14.400 1.00 0.00 H new ATOM 0 HE ARG A 12 0.926 14.434 14.794 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.801 12.276 15.493 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.321 13.206 16.902 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.235 15.616 16.611 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.176 15.084 17.530 1.00 0.00 H new ATOM 204 N ALA A 13 1.107 9.795 12.907 1.00 0.00 N ATOM 205 CA ALA A 13 0.636 8.607 13.612 1.00 0.00 C ATOM 206 C ALA A 13 -0.183 7.707 12.684 1.00 0.00 C ATOM 207 O ALA A 13 -1.100 7.008 13.124 1.00 0.00 O ATOM 208 CB ALA A 13 -0.181 9.009 14.833 1.00 0.00 C ATOM 0 H ALA A 13 0.364 10.383 12.531 1.00 0.00 H new ATOM 0 HA ALA A 13 1.504 8.039 13.946 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.527 8.114 15.350 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.439 9.601 15.507 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.041 9.600 14.517 1.00 0.00 H new ATOM 214 N GLY A 14 0.155 7.732 11.395 1.00 0.00 N ATOM 215 CA GLY A 14 -0.547 6.925 10.414 1.00 0.00 C ATOM 216 C GLY A 14 -0.560 7.567 9.041 1.00 0.00 C ATOM 217 O GLY A 14 -0.518 8.793 8.923 1.00 0.00 O ATOM 0 H GLY A 14 0.909 8.303 11.013 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.075 5.945 10.349 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.572 6.764 10.747 1.00 0.00 H new ATOM 221 N TYR A 15 -0.616 6.739 7.998 1.00 0.00 N ATOM 222 CA TYR A 15 -0.632 7.231 6.621 1.00 0.00 C ATOM 223 C TYR A 15 -2.018 7.760 6.241 1.00 0.00 C ATOM 224 O TYR A 15 -2.135 8.712 5.467 1.00 0.00 O ATOM 225 CB TYR A 15 -0.211 6.129 5.642 1.00 0.00 C ATOM 226 CG TYR A 15 1.094 5.446 6.003 1.00 0.00 C ATOM 227 CD1 TYR A 15 1.122 4.379 6.895 1.00 0.00 C ATOM 228 CD2 TYR A 15 2.298 5.870 5.453 1.00 0.00 C ATOM 229 CE1 TYR A 15 2.309 3.758 7.229 1.00 0.00 C ATOM 230 CE2 TYR A 15 3.488 5.251 5.782 1.00 0.00 C ATOM 231 CZ TYR A 15 3.489 4.196 6.671 1.00 0.00 C ATOM 232 OH TYR A 15 4.671 3.582 7.013 1.00 0.00 O ATOM 0 H TYR A 15 -0.651 5.723 8.081 1.00 0.00 H new ATOM 0 HA TYR A 15 0.083 8.051 6.558 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.000 5.379 5.595 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.120 6.559 4.645 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.199 4.030 7.334 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.303 6.696 4.758 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.312 2.932 7.925 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.415 5.592 5.345 1.00 0.00 H new ATOM 0 HH TYR A 15 5.424 4.151 6.748 1.00 0.00 H new ATOM 242 N GLY A 16 -3.064 7.140 6.792 1.00 0.00 N ATOM 243 CA GLY A 16 -4.422 7.566 6.500 1.00 0.00 C ATOM 244 C GLY A 16 -5.095 6.692 5.460 1.00 0.00 C ATOM 245 O GLY A 16 -5.468 7.167 4.386 1.00 0.00 O ATOM 0 H GLY A 16 -2.992 6.351 7.435 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.009 7.550 7.418 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.408 8.598 6.148 1.00 0.00 H new ATOM 249 N PHE A 17 -5.248 5.412 5.783 1.00 0.00 N ATOM 250 CA PHE A 17 -5.878 4.455 4.875 1.00 0.00 C ATOM 251 C PHE A 17 -6.173 3.134 5.587 1.00 0.00 C ATOM 252 O PHE A 17 -5.816 2.950 6.752 1.00 0.00 O ATOM 253 CB PHE A 17 -4.979 4.203 3.657 1.00 0.00 C ATOM 254 CG PHE A 17 -3.782 3.343 3.961 1.00 0.00 C ATOM 255 CD1 PHE A 17 -2.780 3.799 4.801 1.00 0.00 C ATOM 256 CD2 PHE A 17 -3.666 2.073 3.415 1.00 0.00 C ATOM 257 CE1 PHE A 17 -1.685 3.011 5.089 1.00 0.00 C ATOM 258 CE2 PHE A 17 -2.572 1.279 3.700 1.00 0.00 C ATOM 259 CZ PHE A 17 -1.580 1.748 4.539 1.00 0.00 C ATOM 0 H PHE A 17 -4.944 5.010 6.670 1.00 0.00 H new ATOM 0 HA PHE A 17 -6.822 4.883 4.539 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.568 3.727 2.873 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.638 5.160 3.263 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.857 4.784 5.236 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.440 1.701 2.760 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.910 3.381 5.744 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.492 0.293 3.267 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.724 1.129 4.765 1.00 0.00 H new ATOM 269 N THR A 18 -6.825 2.217 4.874 1.00 0.00 N ATOM 270 CA THR A 18 -7.170 0.911 5.424 1.00 0.00 C ATOM 271 C THR A 18 -6.504 -0.199 4.616 1.00 0.00 C ATOM 272 O THR A 18 -6.787 -0.368 3.428 1.00 0.00 O ATOM 273 CB THR A 18 -8.692 0.715 5.434 1.00 0.00 C ATOM 274 OG1 THR A 18 -9.359 1.936 5.707 1.00 0.00 O ATOM 275 CG2 THR A 18 -9.163 -0.299 6.455 1.00 0.00 C ATOM 0 H THR A 18 -7.125 2.358 3.909 1.00 0.00 H new ATOM 0 HA THR A 18 -6.806 0.865 6.451 1.00 0.00 H new ATOM 0 HB THR A 18 -8.935 0.345 4.438 1.00 0.00 H new ATOM 0 HG1 THR A 18 -10.328 1.787 5.707 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.248 -0.387 6.407 1.00 0.00 H new ATOM 0 HG22 THR A 18 -8.711 -1.267 6.241 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.869 0.026 7.453 1.00 0.00 H new ATOM 283 N LEU A 19 -5.617 -0.950 5.269 1.00 0.00 N ATOM 284 CA LEU A 19 -4.906 -2.046 4.616 1.00 0.00 C ATOM 285 C LEU A 19 -5.453 -3.394 5.072 1.00 0.00 C ATOM 286 O LEU A 19 -5.616 -3.637 6.269 1.00 0.00 O ATOM 287 CB LEU A 19 -3.408 -1.976 4.924 1.00 0.00 C ATOM 288 CG LEU A 19 -2.477 -2.360 3.769 1.00 0.00 C ATOM 289 CD1 LEU A 19 -1.031 -2.360 4.238 1.00 0.00 C ATOM 290 CD2 LEU A 19 -2.851 -3.724 3.200 1.00 0.00 C ATOM 0 H LEU A 19 -5.374 -0.818 6.251 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.057 -1.946 3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.167 -0.961 5.239 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.198 -2.631 5.770 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.590 -1.620 2.977 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.379 -2.634 3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.764 -1.365 4.595 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.911 -3.080 5.047 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.176 -3.974 2.382 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.769 -4.479 3.982 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.876 -3.695 2.829 1.00 0.00 H new ATOM 302 N SER A 20 -5.717 -4.271 4.106 1.00 0.00 N ATOM 303 CA SER A 20 -6.231 -5.605 4.394 1.00 0.00 C ATOM 304 C SER A 20 -5.720 -6.617 3.369 1.00 0.00 C ATOM 305 O SER A 20 -4.925 -6.277 2.491 1.00 0.00 O ATOM 306 CB SER A 20 -7.763 -5.596 4.408 1.00 0.00 C ATOM 307 OG SER A 20 -8.283 -5.042 3.214 1.00 0.00 O ATOM 0 H SER A 20 -5.582 -4.079 3.113 1.00 0.00 H new ATOM 0 HA SER A 20 -5.872 -5.902 5.379 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.134 -6.613 4.532 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.118 -5.021 5.263 1.00 0.00 H new ATOM 0 HG SER A 20 -9.213 -5.329 3.098 1.00 0.00 H new ATOM 313 N GLY A 21 -6.180 -7.861 3.491 1.00 0.00 N ATOM 314 CA GLY A 21 -5.763 -8.905 2.576 1.00 0.00 C ATOM 315 C GLY A 21 -4.856 -9.916 3.243 1.00 0.00 C ATOM 316 O GLY A 21 -3.632 -9.831 3.124 1.00 0.00 O ATOM 0 H GLY A 21 -6.837 -8.162 4.211 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.643 -9.413 2.181 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.245 -8.458 1.728 1.00 0.00 H new ATOM 320 N GLN A 22 -5.462 -10.872 3.946 1.00 0.00 N ATOM 321 CA GLN A 22 -4.718 -11.919 4.643 1.00 0.00 C ATOM 322 C GLN A 22 -3.625 -12.490 3.744 1.00 0.00 C ATOM 323 O GLN A 22 -2.449 -12.513 4.115 1.00 0.00 O ATOM 324 CB GLN A 22 -5.676 -13.027 5.092 1.00 0.00 C ATOM 325 CG GLN A 22 -5.106 -13.928 6.172 1.00 0.00 C ATOM 326 CD GLN A 22 -4.659 -13.162 7.403 1.00 0.00 C ATOM 327 OE1 GLN A 22 -3.366 -12.866 7.484 1.00 0.00 O flip ATOM 328 NE2 GLN A 22 -5.468 -12.836 8.272 1.00 0.00 N flip ATOM 0 H GLN A 22 -6.474 -10.942 4.048 1.00 0.00 H new ATOM 0 HA GLN A 22 -4.242 -11.486 5.523 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.596 -12.572 5.459 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.944 -13.635 4.228 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.858 -14.662 6.460 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.259 -14.482 5.767 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.452 -13.083 8.171 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.154 -12.319 9.093 1.00 0.00 H new ATOM 337 N ALA A 23 -4.024 -12.920 2.550 1.00 0.00 N ATOM 338 CA ALA A 23 -3.090 -13.460 1.567 1.00 0.00 C ATOM 339 C ALA A 23 -2.728 -12.381 0.543 1.00 0.00 C ATOM 340 O ALA A 23 -1.569 -11.972 0.456 1.00 0.00 O ATOM 341 CB ALA A 23 -3.673 -14.693 0.883 1.00 0.00 C ATOM 0 H ALA A 23 -4.995 -12.904 2.239 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.180 -13.769 2.081 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.959 -15.077 0.155 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.878 -15.460 1.630 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.599 -14.424 0.375 1.00 0.00 H new ATOM 347 N PRO A 24 -3.722 -11.883 -0.236 1.00 0.00 N ATOM 348 CA PRO A 24 -3.501 -10.838 -1.230 1.00 0.00 C ATOM 349 C PRO A 24 -3.640 -9.436 -0.633 1.00 0.00 C ATOM 350 O PRO A 24 -4.741 -8.881 -0.580 1.00 0.00 O ATOM 351 CB PRO A 24 -4.612 -11.109 -2.243 1.00 0.00 C ATOM 352 CG PRO A 24 -5.745 -11.646 -1.430 1.00 0.00 C ATOM 353 CD PRO A 24 -5.143 -12.289 -0.200 1.00 0.00 C ATOM 0 HA PRO A 24 -2.497 -10.861 -1.653 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.899 -10.198 -2.769 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.292 -11.826 -2.999 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.431 -10.847 -1.150 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.320 -12.374 -2.003 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.633 -11.943 0.710 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.248 -13.374 -0.226 1.00 0.00 H new ATOM 361 N CYS A 25 -2.521 -8.873 -0.173 1.00 0.00 N ATOM 362 CA CYS A 25 -2.525 -7.538 0.428 1.00 0.00 C ATOM 363 C CYS A 25 -3.148 -6.518 -0.527 1.00 0.00 C ATOM 364 O CYS A 25 -2.668 -6.327 -1.646 1.00 0.00 O ATOM 365 CB CYS A 25 -1.102 -7.111 0.807 1.00 0.00 C ATOM 366 SG CYS A 25 0.109 -7.272 -0.527 1.00 0.00 S ATOM 0 H CYS A 25 -1.604 -9.319 -0.205 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.128 -7.576 1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.124 -6.073 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.771 -7.709 1.656 1.00 0.00 H new ATOM 0 HG CYS A 25 -0.458 -6.994 -1.663 1.00 0.00 H new ATOM 372 N VAL A 26 -4.233 -5.883 -0.085 1.00 0.00 N ATOM 373 CA VAL A 26 -4.932 -4.903 -0.911 1.00 0.00 C ATOM 374 C VAL A 26 -5.428 -3.712 -0.085 1.00 0.00 C ATOM 375 O VAL A 26 -5.718 -3.845 1.106 1.00 0.00 O ATOM 376 CB VAL A 26 -6.128 -5.557 -1.641 1.00 0.00 C ATOM 377 CG1 VAL A 26 -7.153 -6.080 -0.642 1.00 0.00 C ATOM 378 CG2 VAL A 26 -6.770 -4.584 -2.617 1.00 0.00 C ATOM 0 H VAL A 26 -4.645 -6.030 0.837 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.215 -4.536 -1.645 1.00 0.00 H new ATOM 0 HB VAL A 26 -5.750 -6.404 -2.213 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.985 -6.536 -1.179 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.686 -6.825 0.002 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.522 -5.254 -0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -7.608 -5.070 -3.117 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -7.128 -3.709 -2.075 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.034 -4.275 -3.360 1.00 0.00 H new ATOM 388 N LEU A 27 -5.531 -2.549 -0.732 1.00 0.00 N ATOM 389 CA LEU A 27 -6.004 -1.339 -0.066 1.00 0.00 C ATOM 390 C LEU A 27 -7.532 -1.326 -0.009 1.00 0.00 C ATOM 391 O LEU A 27 -8.190 -0.847 -0.933 1.00 0.00 O ATOM 392 CB LEU A 27 -5.505 -0.087 -0.796 1.00 0.00 C ATOM 393 CG LEU A 27 -4.342 0.647 -0.125 1.00 0.00 C ATOM 394 CD1 LEU A 27 -3.144 0.700 -1.059 1.00 0.00 C ATOM 395 CD2 LEU A 27 -4.767 2.052 0.285 1.00 0.00 C ATOM 0 H LEU A 27 -5.293 -2.422 -1.716 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.607 -1.335 0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.199 -0.372 -1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.338 0.608 -0.901 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.055 0.100 0.773 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.324 1.225 -0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.830 -0.314 -1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.418 1.227 -1.973 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -3.929 2.561 0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.077 2.611 -0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.599 1.990 0.986 1.00 0.00 H new ATOM 407 N SER A 28 -8.088 -1.863 1.079 1.00 0.00 N ATOM 408 CA SER A 28 -9.543 -1.918 1.259 1.00 0.00 C ATOM 409 C SER A 28 -10.189 -0.555 1.016 1.00 0.00 C ATOM 410 O SER A 28 -11.226 -0.461 0.357 1.00 0.00 O ATOM 411 CB SER A 28 -9.902 -2.414 2.664 1.00 0.00 C ATOM 412 OG SER A 28 -8.766 -2.430 3.515 1.00 0.00 O ATOM 0 H SER A 28 -7.554 -2.266 1.849 1.00 0.00 H new ATOM 0 HA SER A 28 -9.931 -2.621 0.522 1.00 0.00 H new ATOM 0 HB2 SER A 28 -10.670 -1.771 3.093 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.325 -3.417 2.600 1.00 0.00 H new ATOM 0 HG SER A 28 -8.292 -3.281 3.412 1.00 0.00 H new ATOM 418 N CYS A 29 -9.572 0.495 1.556 1.00 0.00 N ATOM 419 CA CYS A 29 -10.090 1.852 1.397 1.00 0.00 C ATOM 420 C CYS A 29 -9.059 2.896 1.828 1.00 0.00 C ATOM 421 O CYS A 29 -8.144 2.599 2.596 1.00 0.00 O ATOM 422 CB CYS A 29 -11.376 2.031 2.210 1.00 0.00 C ATOM 423 SG CYS A 29 -12.456 3.345 1.602 1.00 0.00 S ATOM 0 H CYS A 29 -8.715 0.432 2.106 1.00 0.00 H new ATOM 0 HA CYS A 29 -10.307 2.000 0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -11.928 1.091 2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -11.112 2.243 3.246 1.00 0.00 H new ATOM 0 HG CYS A 29 -13.516 3.417 2.351 1.00 0.00 H new ATOM 429 N VAL A 30 -9.227 4.121 1.331 1.00 0.00 N ATOM 430 CA VAL A 30 -8.328 5.223 1.663 1.00 0.00 C ATOM 431 C VAL A 30 -9.099 6.348 2.355 1.00 0.00 C ATOM 432 O VAL A 30 -10.308 6.490 2.161 1.00 0.00 O ATOM 433 CB VAL A 30 -7.623 5.785 0.405 1.00 0.00 C ATOM 434 CG1 VAL A 30 -6.493 6.730 0.794 1.00 0.00 C ATOM 435 CG2 VAL A 30 -7.095 4.654 -0.470 1.00 0.00 C ATOM 0 H VAL A 30 -9.982 4.375 0.694 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.567 4.829 2.336 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.358 6.349 -0.169 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.012 7.112 -0.106 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.897 7.562 1.371 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.760 6.193 1.396 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.603 5.073 -1.348 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.379 4.059 0.097 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.924 4.021 -0.786 1.00 0.00 H new ATOM 445 N MET A 31 -8.395 7.147 3.157 1.00 0.00 N ATOM 446 CA MET A 31 -9.014 8.254 3.870 1.00 0.00 C ATOM 447 C MET A 31 -8.782 9.560 3.123 1.00 0.00 C ATOM 448 O MET A 31 -7.700 10.147 3.190 1.00 0.00 O ATOM 449 CB MET A 31 -8.472 8.364 5.296 1.00 0.00 C ATOM 450 CG MET A 31 -8.469 7.050 6.065 1.00 0.00 C ATOM 451 SD MET A 31 -8.008 7.257 7.796 1.00 0.00 S ATOM 452 CE MET A 31 -9.251 8.425 8.347 1.00 0.00 C ATOM 0 H MET A 31 -7.394 7.044 3.326 1.00 0.00 H new ATOM 0 HA MET A 31 -10.085 8.060 3.926 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.454 8.752 5.257 1.00 0.00 H new ATOM 0 HB3 MET A 31 -9.069 9.092 5.845 1.00 0.00 H new ATOM 0 HG2 MET A 31 -9.460 6.599 6.009 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.775 6.357 5.589 1.00 0.00 H new ATOM 0 HE1 MET A 31 -9.511 8.217 9.385 1.00 0.00 H new ATOM 0 HE2 MET A 31 -8.858 9.439 8.267 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.141 8.331 7.724 1.00 0.00 H new ATOM 462 N ARG A 32 -9.811 9.993 2.410 1.00 0.00 N ATOM 463 CA ARG A 32 -9.758 11.228 1.630 1.00 0.00 C ATOM 464 C ARG A 32 -9.256 12.389 2.484 1.00 0.00 C ATOM 465 O ARG A 32 -9.810 12.679 3.546 1.00 0.00 O ATOM 466 CB ARG A 32 -11.136 11.567 1.053 1.00 0.00 C ATOM 467 CG ARG A 32 -11.341 11.069 -0.369 1.00 0.00 C ATOM 468 CD ARG A 32 -10.459 11.820 -1.356 1.00 0.00 C ATOM 469 NE ARG A 32 -11.098 11.964 -2.665 1.00 0.00 N ATOM 470 CZ ARG A 32 -12.025 12.885 -2.951 1.00 0.00 C ATOM 471 NH1 ARG A 32 -12.444 13.735 -2.013 1.00 0.00 N ATOM 472 NH2 ARG A 32 -12.536 12.952 -4.175 1.00 0.00 N ATOM 0 H ARG A 32 -10.704 9.503 2.353 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.061 11.071 0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.905 11.136 1.694 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.273 12.648 1.074 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.118 10.003 -0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.387 11.189 -0.650 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.226 12.807 -0.956 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.513 11.292 -1.471 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.819 11.321 -3.406 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.057 13.685 -1.070 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.151 14.435 -2.238 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.222 12.302 -4.895 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.243 13.654 -4.395 1.00 0.00 H new ATOM 486 N GLY A 33 -8.195 13.040 2.012 1.00 0.00 N ATOM 487 CA GLY A 33 -7.616 14.157 2.740 1.00 0.00 C ATOM 488 C GLY A 33 -6.375 13.759 3.526 1.00 0.00 C ATOM 489 O GLY A 33 -6.002 14.431 4.491 1.00 0.00 O ATOM 0 H GLY A 33 -7.725 12.813 1.136 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.359 14.950 2.038 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.360 14.566 3.424 1.00 0.00 H new ATOM 493 N SER A 34 -5.729 12.670 3.103 1.00 0.00 N ATOM 494 CA SER A 34 -4.521 12.184 3.754 1.00 0.00 C ATOM 495 C SER A 34 -3.389 12.070 2.735 1.00 0.00 C ATOM 496 O SER A 34 -3.634 12.098 1.527 1.00 0.00 O ATOM 497 CB SER A 34 -4.785 10.821 4.406 1.00 0.00 C ATOM 498 OG SER A 34 -5.083 10.959 5.785 1.00 0.00 O ATOM 0 H SER A 34 -6.029 12.108 2.306 1.00 0.00 H new ATOM 0 HA SER A 34 -4.228 12.892 4.529 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.615 10.328 3.900 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.911 10.181 4.283 1.00 0.00 H new ATOM 0 HG SER A 34 -5.803 10.340 6.028 1.00 0.00 H new ATOM 504 N PRO A 35 -2.130 11.934 3.202 1.00 0.00 N ATOM 505 CA PRO A 35 -0.962 11.811 2.316 1.00 0.00 C ATOM 506 C PRO A 35 -1.122 10.704 1.271 1.00 0.00 C ATOM 507 O PRO A 35 -0.550 10.786 0.183 1.00 0.00 O ATOM 508 CB PRO A 35 0.198 11.491 3.268 1.00 0.00 C ATOM 509 CG PRO A 35 -0.435 11.145 4.575 1.00 0.00 C ATOM 510 CD PRO A 35 -1.738 11.884 4.617 1.00 0.00 C ATOM 0 HA PRO A 35 -0.809 12.721 1.736 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.796 10.661 2.891 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.867 12.345 3.371 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.594 10.070 4.658 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.205 11.437 5.407 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -2.479 11.363 5.224 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.624 12.882 5.040 1.00 0.00 H new ATOM 518 N ALA A 36 -1.908 9.677 1.603 1.00 0.00 N ATOM 519 CA ALA A 36 -2.148 8.565 0.685 1.00 0.00 C ATOM 520 C ALA A 36 -2.912 9.037 -0.553 1.00 0.00 C ATOM 521 O ALA A 36 -2.512 8.759 -1.685 1.00 0.00 O ATOM 522 CB ALA A 36 -2.908 7.447 1.388 1.00 0.00 C ATOM 0 H ALA A 36 -2.388 9.594 2.499 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.182 8.177 0.361 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.078 6.628 0.690 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.324 7.087 2.235 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.866 7.826 1.743 1.00 0.00 H new ATOM 528 N ASP A 37 -4.007 9.759 -0.327 1.00 0.00 N ATOM 529 CA ASP A 37 -4.831 10.279 -1.421 1.00 0.00 C ATOM 530 C ASP A 37 -4.113 11.399 -2.177 1.00 0.00 C ATOM 531 O ASP A 37 -4.315 11.568 -3.380 1.00 0.00 O ATOM 532 CB ASP A 37 -6.173 10.787 -0.890 1.00 0.00 C ATOM 533 CG ASP A 37 -7.352 10.156 -1.604 1.00 0.00 C ATOM 534 OD1 ASP A 37 -7.645 10.568 -2.747 1.00 0.00 O ATOM 535 OD2 ASP A 37 -7.983 9.251 -1.020 1.00 0.00 O ATOM 0 H ASP A 37 -4.347 9.999 0.604 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.010 9.458 -2.115 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.242 10.576 0.177 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.220 11.870 -1.004 1.00 0.00 H new ATOM 540 N PHE A 38 -3.275 12.158 -1.466 1.00 0.00 N ATOM 541 CA PHE A 38 -2.524 13.262 -2.073 1.00 0.00 C ATOM 542 C PHE A 38 -1.587 12.761 -3.177 1.00 0.00 C ATOM 543 O PHE A 38 -1.211 13.522 -4.069 1.00 0.00 O ATOM 544 CB PHE A 38 -1.712 14.009 -1.009 1.00 0.00 C ATOM 545 CG PHE A 38 -2.538 14.599 0.106 1.00 0.00 C ATOM 546 CD1 PHE A 38 -3.893 14.850 -0.057 1.00 0.00 C ATOM 547 CD2 PHE A 38 -1.952 14.897 1.327 1.00 0.00 C ATOM 548 CE1 PHE A 38 -4.644 15.386 0.972 1.00 0.00 C ATOM 549 CE2 PHE A 38 -2.697 15.430 2.359 1.00 0.00 C ATOM 550 CZ PHE A 38 -4.045 15.676 2.183 1.00 0.00 C ATOM 0 H PHE A 38 -3.099 12.029 -0.470 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.248 13.944 -2.519 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.981 13.323 -0.580 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -1.152 14.810 -1.493 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.367 14.623 -1.001 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.898 14.709 1.472 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.697 15.578 0.830 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.226 15.655 3.305 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.629 16.094 2.990 1.00 0.00 H new ATOM 560 N VAL A 39 -1.205 11.483 -3.107 1.00 0.00 N ATOM 561 CA VAL A 39 -0.313 10.888 -4.100 1.00 0.00 C ATOM 562 C VAL A 39 -1.103 10.303 -5.272 1.00 0.00 C ATOM 563 O VAL A 39 -0.646 10.330 -6.416 1.00 0.00 O ATOM 564 CB VAL A 39 0.561 9.780 -3.471 1.00 0.00 C ATOM 565 CG1 VAL A 39 1.607 9.286 -4.460 1.00 0.00 C ATOM 566 CG2 VAL A 39 1.219 10.277 -2.189 1.00 0.00 C ATOM 0 H VAL A 39 -1.501 10.842 -2.371 1.00 0.00 H new ATOM 0 HA VAL A 39 0.333 11.685 -4.469 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.086 8.940 -3.219 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.209 8.507 -3.993 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.111 8.882 -5.343 1.00 0.00 H new ATOM 0 HG13 VAL A 39 2.251 10.115 -4.753 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.830 9.482 -1.762 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.849 11.138 -2.413 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.449 10.567 -1.474 1.00 0.00 H new ATOM 576 N GLY A 40 -2.294 9.782 -4.977 1.00 0.00 N ATOM 577 CA GLY A 40 -3.133 9.202 -6.013 1.00 0.00 C ATOM 578 C GLY A 40 -3.551 7.775 -5.704 1.00 0.00 C ATOM 579 O GLY A 40 -3.542 6.916 -6.590 1.00 0.00 O ATOM 0 H GLY A 40 -2.692 9.752 -4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.024 9.817 -6.139 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.596 9.221 -6.961 1.00 0.00 H new ATOM 583 N LEU A 41 -3.923 7.523 -4.448 1.00 0.00 N ATOM 584 CA LEU A 41 -4.356 6.198 -4.021 1.00 0.00 C ATOM 585 C LEU A 41 -5.770 5.905 -4.525 1.00 0.00 C ATOM 586 O LEU A 41 -6.392 6.747 -5.177 1.00 0.00 O ATOM 587 CB LEU A 41 -4.307 6.095 -2.490 1.00 0.00 C ATOM 588 CG LEU A 41 -3.127 5.301 -1.919 1.00 0.00 C ATOM 589 CD1 LEU A 41 -3.129 3.875 -2.448 1.00 0.00 C ATOM 590 CD2 LEU A 41 -1.806 5.987 -2.236 1.00 0.00 C ATOM 0 H LEU A 41 -3.932 8.225 -3.708 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.678 5.458 -4.447 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.278 7.103 -2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.233 5.635 -2.144 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.240 5.265 -0.835 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.283 3.330 -2.029 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.057 3.381 -2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.049 3.890 -3.535 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.984 5.404 -1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.686 6.064 -3.317 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.800 6.985 -1.799 1.00 0.00 H new ATOM 602 N ARG A 42 -6.271 4.704 -4.225 1.00 0.00 N ATOM 603 CA ARG A 42 -7.610 4.299 -4.649 1.00 0.00 C ATOM 604 C ARG A 42 -8.021 2.983 -3.997 1.00 0.00 C ATOM 605 O ARG A 42 -7.277 1.999 -4.035 1.00 0.00 O ATOM 606 CB ARG A 42 -7.675 4.155 -6.176 1.00 0.00 C ATOM 607 CG ARG A 42 -6.553 3.312 -6.763 1.00 0.00 C ATOM 608 CD ARG A 42 -6.404 3.539 -8.260 1.00 0.00 C ATOM 609 NE ARG A 42 -7.371 2.762 -9.035 1.00 0.00 N ATOM 610 CZ ARG A 42 -7.228 2.476 -10.334 1.00 0.00 C ATOM 611 NH1 ARG A 42 -6.158 2.895 -11.006 1.00 0.00 N ATOM 612 NH2 ARG A 42 -8.160 1.766 -10.965 1.00 0.00 N ATOM 0 H ARG A 42 -5.768 3.996 -3.690 1.00 0.00 H new ATOM 0 HA ARG A 42 -8.303 5.078 -4.331 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -8.632 3.710 -6.449 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.645 5.147 -6.626 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.615 3.555 -6.263 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -6.752 2.257 -6.573 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.532 4.599 -8.480 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.394 3.270 -8.568 1.00 0.00 H new ATOM 0 HE ARG A 42 -8.204 2.418 -8.557 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.438 3.439 -10.531 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.058 2.672 -11.996 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.983 1.440 -10.458 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -8.051 1.548 -11.955 1.00 0.00 H new ATOM 626 N ALA A 43 -9.218 2.967 -3.413 1.00 0.00 N ATOM 627 CA ALA A 43 -9.744 1.769 -2.764 1.00 0.00 C ATOM 628 C ALA A 43 -9.977 0.665 -3.790 1.00 0.00 C ATOM 629 O ALA A 43 -10.859 0.780 -4.645 1.00 0.00 O ATOM 630 CB ALA A 43 -11.037 2.081 -2.026 1.00 0.00 C ATOM 0 H ALA A 43 -9.843 3.773 -3.376 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.007 1.423 -2.039 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.412 1.175 -1.550 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -10.848 2.839 -1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.779 2.453 -2.733 1.00 0.00 H new ATOM 636 N GLY A 44 -9.179 -0.396 -3.707 1.00 0.00 N ATOM 637 CA GLY A 44 -9.309 -1.498 -4.645 1.00 0.00 C ATOM 638 C GLY A 44 -7.981 -1.898 -5.275 1.00 0.00 C ATOM 639 O GLY A 44 -7.821 -3.035 -5.717 1.00 0.00 O ATOM 0 H GLY A 44 -8.445 -0.512 -3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -9.735 -2.359 -4.130 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.009 -1.218 -5.432 1.00 0.00 H new ATOM 643 N ASP A 45 -7.024 -0.959 -5.309 1.00 0.00 N ATOM 644 CA ASP A 45 -5.705 -1.225 -5.883 1.00 0.00 C ATOM 645 C ASP A 45 -5.032 -2.392 -5.161 1.00 0.00 C ATOM 646 O ASP A 45 -4.736 -2.306 -3.966 1.00 0.00 O ATOM 647 CB ASP A 45 -4.817 0.029 -5.802 1.00 0.00 C ATOM 648 CG ASP A 45 -4.284 0.467 -7.155 1.00 0.00 C ATOM 649 OD1 ASP A 45 -3.943 -0.408 -7.979 1.00 0.00 O ATOM 650 OD2 ASP A 45 -4.203 1.688 -7.392 1.00 0.00 O ATOM 0 H ASP A 45 -7.142 -0.013 -4.946 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.837 -1.492 -6.932 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -5.390 0.845 -5.362 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -3.979 -0.169 -5.134 1.00 0.00 H new ATOM 655 N GLN A 46 -4.802 -3.485 -5.889 1.00 0.00 N ATOM 656 CA GLN A 46 -4.176 -4.672 -5.315 1.00 0.00 C ATOM 657 C GLN A 46 -2.682 -4.451 -5.109 1.00 0.00 C ATOM 658 O GLN A 46 -1.947 -4.191 -6.062 1.00 0.00 O ATOM 659 CB GLN A 46 -4.410 -5.893 -6.211 1.00 0.00 C ATOM 660 CG GLN A 46 -5.000 -7.083 -5.470 1.00 0.00 C ATOM 661 CD GLN A 46 -3.951 -8.103 -5.059 1.00 0.00 C ATOM 662 OE1 GLN A 46 -2.820 -7.747 -4.729 1.00 0.00 O ATOM 663 NE2 GLN A 46 -4.323 -9.378 -5.078 1.00 0.00 N ATOM 0 H GLN A 46 -5.040 -3.571 -6.877 1.00 0.00 H new ATOM 0 HA GLN A 46 -4.635 -4.858 -4.344 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -5.079 -5.614 -7.025 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -3.463 -6.189 -6.663 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -5.523 -6.729 -4.582 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -5.742 -7.568 -6.104 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -5.271 -9.628 -5.358 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -3.660 -10.107 -4.812 1.00 0.00 H new ATOM 672 N ILE A 47 -2.238 -4.562 -3.858 1.00 0.00 N ATOM 673 CA ILE A 47 -0.829 -4.378 -3.526 1.00 0.00 C ATOM 674 C ILE A 47 -0.027 -5.622 -3.890 1.00 0.00 C ATOM 675 O ILE A 47 -0.338 -6.728 -3.445 1.00 0.00 O ATOM 676 CB ILE A 47 -0.626 -4.064 -2.026 1.00 0.00 C ATOM 677 CG1 ILE A 47 -1.588 -2.961 -1.567 1.00 0.00 C ATOM 678 CG2 ILE A 47 0.817 -3.657 -1.760 1.00 0.00 C ATOM 679 CD1 ILE A 47 -1.681 -2.831 -0.063 1.00 0.00 C ATOM 0 H ILE A 47 -2.834 -4.778 -3.059 1.00 0.00 H new ATOM 0 HA ILE A 47 -0.474 -3.527 -4.107 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.844 -4.966 -1.454 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.264 -2.009 -1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -2.581 -3.165 -1.968 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.944 -3.439 -0.700 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.483 -4.471 -2.046 1.00 0.00 H new ATOM 0 HG23 ILE A 47 1.058 -2.769 -2.344 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.378 -2.033 0.191 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.034 -3.770 0.362 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.697 -2.596 0.343 1.00 0.00 H new ATOM 691 N LEU A 48 1.002 -5.434 -4.707 1.00 0.00 N ATOM 692 CA LEU A 48 1.852 -6.536 -5.142 1.00 0.00 C ATOM 693 C LEU A 48 3.202 -6.493 -4.429 1.00 0.00 C ATOM 694 O LEU A 48 3.680 -7.510 -3.929 1.00 0.00 O ATOM 695 CB LEU A 48 2.044 -6.496 -6.665 1.00 0.00 C ATOM 696 CG LEU A 48 0.859 -5.926 -7.455 1.00 0.00 C ATOM 697 CD1 LEU A 48 1.224 -5.745 -8.921 1.00 0.00 C ATOM 698 CD2 LEU A 48 -0.363 -6.824 -7.312 1.00 0.00 C ATOM 0 H LEU A 48 1.269 -4.524 -5.083 1.00 0.00 H new ATOM 0 HA LEU A 48 1.360 -7.472 -4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.930 -5.901 -6.889 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.243 -7.508 -7.017 1.00 0.00 H new ATOM 0 HG LEU A 48 0.615 -4.947 -7.043 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.369 -5.340 -9.462 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.065 -5.057 -9.004 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.500 -6.709 -9.349 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -1.193 -6.403 -7.880 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.130 -7.818 -7.693 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.642 -6.895 -6.261 1.00 0.00 H new ATOM 710 N ALA A 49 3.804 -5.306 -4.380 1.00 0.00 N ATOM 711 CA ALA A 49 5.096 -5.119 -3.720 1.00 0.00 C ATOM 712 C ALA A 49 4.990 -4.097 -2.588 1.00 0.00 C ATOM 713 O ALA A 49 4.308 -3.080 -2.724 1.00 0.00 O ATOM 714 CB ALA A 49 6.146 -4.677 -4.730 1.00 0.00 C ATOM 0 H ALA A 49 3.417 -4.456 -4.791 1.00 0.00 H new ATOM 0 HA ALA A 49 5.398 -6.074 -3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.102 -4.542 -4.225 1.00 0.00 H new ATOM 0 HB2 ALA A 49 6.249 -5.437 -5.504 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.839 -3.735 -5.185 1.00 0.00 H new ATOM 720 N VAL A 50 5.676 -4.371 -1.479 1.00 0.00 N ATOM 721 CA VAL A 50 5.675 -3.472 -0.324 1.00 0.00 C ATOM 722 C VAL A 50 7.095 -3.293 0.191 1.00 0.00 C ATOM 723 O VAL A 50 7.688 -4.233 0.721 1.00 0.00 O ATOM 724 CB VAL A 50 4.779 -3.991 0.826 1.00 0.00 C ATOM 725 CG1 VAL A 50 4.588 -2.917 1.889 1.00 0.00 C ATOM 726 CG2 VAL A 50 3.434 -4.465 0.292 1.00 0.00 C ATOM 0 H VAL A 50 6.241 -5.211 -1.355 1.00 0.00 H new ATOM 0 HA VAL A 50 5.268 -2.518 -0.659 1.00 0.00 H new ATOM 0 HB VAL A 50 5.280 -4.842 1.288 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.955 -3.304 2.688 1.00 0.00 H new ATOM 0 HG12 VAL A 50 5.558 -2.635 2.299 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.115 -2.043 1.442 1.00 0.00 H new ATOM 0 HG21 VAL A 50 2.821 -4.825 1.118 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.926 -3.637 -0.202 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.591 -5.273 -0.423 1.00 0.00 H new ATOM 736 N ASN A 51 7.647 -2.094 0.001 1.00 0.00 N ATOM 737 CA ASN A 51 9.016 -1.793 0.415 1.00 0.00 C ATOM 738 C ASN A 51 10.000 -2.414 -0.580 1.00 0.00 C ATOM 739 O ASN A 51 11.090 -2.848 -0.207 1.00 0.00 O ATOM 740 CB ASN A 51 9.281 -2.302 1.842 1.00 0.00 C ATOM 741 CG ASN A 51 10.251 -1.419 2.609 1.00 0.00 C ATOM 742 OD1 ASN A 51 11.320 -1.865 3.022 1.00 0.00 O ATOM 743 ND2 ASN A 51 9.877 -0.158 2.810 1.00 0.00 N ATOM 0 H ASN A 51 7.163 -1.312 -0.440 1.00 0.00 H new ATOM 0 HA ASN A 51 9.156 -0.712 0.421 1.00 0.00 H new ATOM 0 HB2 ASN A 51 8.338 -2.356 2.385 1.00 0.00 H new ATOM 0 HB3 ASN A 51 9.679 -3.316 1.794 1.00 0.00 H new ATOM 0 HD21 ASN A 51 10.486 0.479 3.324 1.00 0.00 H new ATOM 0 HD22 ASN A 51 8.981 0.172 2.450 1.00 0.00 H new ATOM 750 N GLU A 52 9.578 -2.449 -1.854 1.00 0.00 N ATOM 751 CA GLU A 52 10.366 -3.004 -2.959 1.00 0.00 C ATOM 752 C GLU A 52 10.349 -4.542 -2.986 1.00 0.00 C ATOM 753 O GLU A 52 10.932 -5.153 -3.885 1.00 0.00 O ATOM 754 CB GLU A 52 11.809 -2.461 -2.946 1.00 0.00 C ATOM 755 CG GLU A 52 12.853 -3.395 -2.334 1.00 0.00 C ATOM 756 CD GLU A 52 14.215 -3.260 -2.993 1.00 0.00 C ATOM 757 OE1 GLU A 52 14.764 -2.137 -3.004 1.00 0.00 O ATOM 758 OE2 GLU A 52 14.731 -4.279 -3.500 1.00 0.00 O ATOM 0 H GLU A 52 8.670 -2.088 -2.146 1.00 0.00 H new ATOM 0 HA GLU A 52 9.887 -2.671 -3.880 1.00 0.00 H new ATOM 0 HB2 GLU A 52 12.104 -2.235 -3.971 1.00 0.00 H new ATOM 0 HB3 GLU A 52 11.821 -1.520 -2.396 1.00 0.00 H new ATOM 0 HG2 GLU A 52 12.946 -3.182 -1.269 1.00 0.00 H new ATOM 0 HG3 GLU A 52 12.510 -4.426 -2.424 1.00 0.00 H new ATOM 765 N ILE A 53 9.677 -5.169 -2.014 1.00 0.00 N ATOM 766 CA ILE A 53 9.597 -6.627 -1.963 1.00 0.00 C ATOM 767 C ILE A 53 8.170 -7.114 -2.211 1.00 0.00 C ATOM 768 O ILE A 53 7.235 -6.729 -1.506 1.00 0.00 O ATOM 769 CB ILE A 53 10.112 -7.188 -0.616 1.00 0.00 C ATOM 770 CG1 ILE A 53 9.582 -6.363 0.563 1.00 0.00 C ATOM 771 CG2 ILE A 53 11.633 -7.212 -0.605 1.00 0.00 C ATOM 772 CD1 ILE A 53 10.087 -6.832 1.911 1.00 0.00 C ATOM 0 H ILE A 53 9.185 -4.691 -1.259 1.00 0.00 H new ATOM 0 HA ILE A 53 10.242 -7.001 -2.758 1.00 0.00 H new ATOM 0 HB ILE A 53 9.742 -8.207 -0.507 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.866 -5.320 0.422 1.00 0.00 H new ATOM 0 HG13 ILE A 53 8.493 -6.400 0.560 1.00 0.00 H new ATOM 0 HG21 ILE A 53 11.984 -7.609 0.348 1.00 0.00 H new ATOM 0 HG22 ILE A 53 11.993 -7.845 -1.416 1.00 0.00 H new ATOM 0 HG23 ILE A 53 12.014 -6.199 -0.739 1.00 0.00 H new ATOM 0 HD11 ILE A 53 9.670 -6.201 2.696 1.00 0.00 H new ATOM 0 HD12 ILE A 53 9.781 -7.865 2.075 1.00 0.00 H new ATOM 0 HD13 ILE A 53 11.175 -6.768 1.934 1.00 0.00 H new ATOM 784 N ASN A 54 8.016 -7.960 -3.232 1.00 0.00 N ATOM 785 CA ASN A 54 6.714 -8.509 -3.605 1.00 0.00 C ATOM 786 C ASN A 54 6.134 -9.375 -2.486 1.00 0.00 C ATOM 787 O ASN A 54 6.794 -10.285 -1.985 1.00 0.00 O ATOM 788 CB ASN A 54 6.838 -9.335 -4.889 1.00 0.00 C ATOM 789 CG ASN A 54 5.494 -9.777 -5.432 1.00 0.00 C ATOM 790 OD1 ASN A 54 4.871 -9.077 -6.230 1.00 0.00 O ATOM 791 ND2 ASN A 54 5.036 -10.948 -5.000 1.00 0.00 N ATOM 0 H ASN A 54 8.786 -8.281 -3.819 1.00 0.00 H new ATOM 0 HA ASN A 54 6.035 -7.673 -3.775 1.00 0.00 H new ATOM 0 HB2 ASN A 54 7.355 -8.746 -5.646 1.00 0.00 H new ATOM 0 HB3 ASN A 54 7.453 -10.213 -4.693 1.00 0.00 H new ATOM 0 HD21 ASN A 54 4.136 -11.297 -5.331 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.584 -11.497 -4.338 1.00 0.00 H new ATOM 798 N VAL A 55 4.892 -9.080 -2.111 1.00 0.00 N ATOM 799 CA VAL A 55 4.206 -9.822 -1.055 1.00 0.00 C ATOM 800 C VAL A 55 2.757 -10.137 -1.449 1.00 0.00 C ATOM 801 O VAL A 55 1.813 -9.812 -0.723 1.00 0.00 O ATOM 802 CB VAL A 55 4.232 -9.043 0.282 1.00 0.00 C ATOM 803 CG1 VAL A 55 5.636 -9.043 0.871 1.00 0.00 C ATOM 804 CG2 VAL A 55 3.727 -7.617 0.095 1.00 0.00 C ATOM 0 H VAL A 55 4.338 -8.330 -2.524 1.00 0.00 H new ATOM 0 HA VAL A 55 4.741 -10.762 -0.920 1.00 0.00 H new ATOM 0 HB VAL A 55 3.563 -9.546 0.980 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.636 -8.491 1.811 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.954 -10.070 1.053 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.324 -8.569 0.171 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.756 -7.093 1.050 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.361 -7.098 -0.624 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.702 -7.640 -0.275 1.00 0.00 H new ATOM 814 N LYS A 56 2.591 -10.769 -2.614 1.00 0.00 N ATOM 815 CA LYS A 56 1.265 -11.129 -3.129 1.00 0.00 C ATOM 816 C LYS A 56 0.568 -12.178 -2.255 1.00 0.00 C ATOM 817 O LYS A 56 -0.660 -12.203 -2.181 1.00 0.00 O ATOM 818 CB LYS A 56 1.374 -11.643 -4.569 1.00 0.00 C ATOM 819 CG LYS A 56 1.403 -10.537 -5.617 1.00 0.00 C ATOM 820 CD LYS A 56 0.158 -10.559 -6.494 1.00 0.00 C ATOM 821 CE LYS A 56 0.309 -11.524 -7.663 1.00 0.00 C ATOM 822 NZ LYS A 56 -1.009 -11.928 -8.231 1.00 0.00 N ATOM 0 H LYS A 56 3.362 -11.044 -3.222 1.00 0.00 H new ATOM 0 HA LYS A 56 0.657 -10.224 -3.108 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.279 -12.243 -4.663 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.531 -12.303 -4.774 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.483 -9.569 -5.122 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.290 -10.650 -6.241 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.705 -10.847 -5.894 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.038 -9.556 -6.873 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.911 -11.057 -8.442 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.848 -12.412 -7.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.859 -12.584 -9.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.575 -12.397 -7.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.514 -11.085 -8.571 1.00 0.00 H new ATOM 836 N LYS A 57 1.350 -13.042 -1.604 1.00 0.00 N ATOM 837 CA LYS A 57 0.791 -14.083 -0.742 1.00 0.00 C ATOM 838 C LYS A 57 1.513 -14.127 0.612 1.00 0.00 C ATOM 839 O LYS A 57 1.610 -15.187 1.239 1.00 0.00 O ATOM 840 CB LYS A 57 0.879 -15.450 -1.431 1.00 0.00 C ATOM 841 CG LYS A 57 0.105 -15.534 -2.738 1.00 0.00 C ATOM 842 CD LYS A 57 -1.233 -16.233 -2.555 1.00 0.00 C ATOM 843 CE LYS A 57 -2.326 -15.573 -3.384 1.00 0.00 C ATOM 844 NZ LYS A 57 -2.969 -16.530 -4.329 1.00 0.00 N ATOM 0 H LYS A 57 2.369 -13.041 -1.658 1.00 0.00 H new ATOM 0 HA LYS A 57 -0.257 -13.843 -0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 57 1.926 -15.681 -1.625 1.00 0.00 H new ATOM 0 HB3 LYS A 57 0.505 -16.214 -0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.059 -14.530 -3.129 1.00 0.00 H new ATOM 0 HG3 LYS A 57 0.698 -16.071 -3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.140 -17.280 -2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.513 -16.215 -1.502 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.083 -15.157 -2.719 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.902 -14.740 -3.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.707 -16.038 -4.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.253 -16.908 -4.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.397 -17.312 -3.793 1.00 0.00 H new ATOM 858 N ALA A 58 2.020 -12.972 1.058 1.00 0.00 N ATOM 859 CA ALA A 58 2.730 -12.877 2.326 1.00 0.00 C ATOM 860 C ALA A 58 1.760 -12.762 3.501 1.00 0.00 C ATOM 861 O ALA A 58 0.542 -12.761 3.317 1.00 0.00 O ATOM 862 CB ALA A 58 3.685 -11.690 2.304 1.00 0.00 C ATOM 0 H ALA A 58 1.948 -12.089 0.552 1.00 0.00 H new ATOM 0 HA ALA A 58 3.305 -13.793 2.461 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.211 -11.628 3.257 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.408 -11.819 1.499 1.00 0.00 H new ATOM 0 HB3 ALA A 58 3.121 -10.772 2.141 1.00 0.00 H new ATOM 868 N SER A 59 2.312 -12.659 4.711 1.00 0.00 N ATOM 869 CA SER A 59 1.504 -12.536 5.915 1.00 0.00 C ATOM 870 C SER A 59 1.145 -11.088 6.183 1.00 0.00 C ATOM 871 O SER A 59 1.923 -10.170 5.916 1.00 0.00 O ATOM 872 CB SER A 59 2.239 -13.121 7.119 1.00 0.00 C ATOM 873 OG SER A 59 2.071 -14.526 7.183 1.00 0.00 O ATOM 0 H SER A 59 3.318 -12.659 4.878 1.00 0.00 H new ATOM 0 HA SER A 59 0.583 -13.097 5.756 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.300 -12.881 7.054 1.00 0.00 H new ATOM 0 HB3 SER A 59 1.865 -12.664 8.035 1.00 0.00 H new ATOM 0 HG SER A 59 2.552 -14.878 7.961 1.00 0.00 H new ATOM 879 N HIS A 60 -0.050 -10.910 6.713 1.00 0.00 N ATOM 880 CA HIS A 60 -0.579 -9.593 7.032 1.00 0.00 C ATOM 881 C HIS A 60 0.316 -8.857 8.025 1.00 0.00 C ATOM 882 O HIS A 60 0.613 -7.676 7.840 1.00 0.00 O ATOM 883 CB HIS A 60 -1.991 -9.747 7.589 1.00 0.00 C ATOM 884 CG HIS A 60 -2.912 -8.619 7.236 1.00 0.00 C ATOM 885 ND1 HIS A 60 -2.675 -7.295 7.081 1.00 0.00 N flip ATOM 886 CD2 HIS A 60 -4.262 -8.793 7.015 1.00 0.00 C flip ATOM 887 CE1 HIS A 60 -3.872 -6.699 6.774 1.00 0.00 C flip ATOM 888 NE2 HIS A 60 -4.814 -7.624 6.740 1.00 0.00 N flip ATOM 0 H HIS A 60 -0.685 -11.676 6.936 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.607 -8.994 6.122 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.417 -10.680 7.219 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -1.935 -9.831 8.674 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -1.773 -6.827 7.175 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -4.786 -9.736 7.060 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.020 -5.645 6.590 1.00 0.00 H new ATOM 897 N GLU A 61 0.752 -9.560 9.065 1.00 0.00 N ATOM 898 CA GLU A 61 1.630 -8.968 10.074 1.00 0.00 C ATOM 899 C GLU A 61 2.984 -8.620 9.467 1.00 0.00 C ATOM 900 O GLU A 61 3.567 -7.583 9.785 1.00 0.00 O ATOM 901 CB GLU A 61 1.809 -9.915 11.264 1.00 0.00 C ATOM 902 CG GLU A 61 0.918 -9.571 12.448 1.00 0.00 C ATOM 903 CD GLU A 61 1.649 -9.610 13.778 1.00 0.00 C ATOM 904 OE1 GLU A 61 2.735 -8.995 13.887 1.00 0.00 O ATOM 905 OE2 GLU A 61 1.134 -10.251 14.717 1.00 0.00 O ATOM 0 H GLU A 61 0.514 -10.537 9.233 1.00 0.00 H new ATOM 0 HA GLU A 61 1.163 -8.051 10.433 1.00 0.00 H new ATOM 0 HB2 GLU A 61 1.596 -10.935 10.943 1.00 0.00 H new ATOM 0 HB3 GLU A 61 2.851 -9.892 11.584 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.497 -8.576 12.301 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.082 -10.269 12.480 1.00 0.00 H new ATOM 912 N ASP A 62 3.474 -9.489 8.584 1.00 0.00 N ATOM 913 CA ASP A 62 4.754 -9.268 7.920 1.00 0.00 C ATOM 914 C ASP A 62 4.690 -8.044 7.011 1.00 0.00 C ATOM 915 O ASP A 62 5.615 -7.235 6.980 1.00 0.00 O ATOM 916 CB ASP A 62 5.160 -10.499 7.107 1.00 0.00 C ATOM 917 CG ASP A 62 6.538 -11.007 7.484 1.00 0.00 C ATOM 918 OD1 ASP A 62 6.647 -11.732 8.495 1.00 0.00 O ATOM 919 OD2 ASP A 62 7.508 -10.676 6.770 1.00 0.00 O ATOM 0 H ASP A 62 3.003 -10.352 8.313 1.00 0.00 H new ATOM 0 HA ASP A 62 5.504 -9.091 8.691 1.00 0.00 H new ATOM 0 HB2 ASP A 62 4.428 -11.292 7.261 1.00 0.00 H new ATOM 0 HB3 ASP A 62 5.144 -10.252 6.045 1.00 0.00 H new ATOM 924 N VAL A 63 3.586 -7.913 6.274 1.00 0.00 N ATOM 925 CA VAL A 63 3.405 -6.784 5.364 1.00 0.00 C ATOM 926 C VAL A 63 3.309 -5.468 6.136 1.00 0.00 C ATOM 927 O VAL A 63 3.906 -4.466 5.740 1.00 0.00 O ATOM 928 CB VAL A 63 2.153 -6.956 4.475 1.00 0.00 C ATOM 929 CG1 VAL A 63 1.986 -5.764 3.542 1.00 0.00 C ATOM 930 CG2 VAL A 63 2.231 -8.253 3.679 1.00 0.00 C ATOM 0 H VAL A 63 2.808 -8.572 6.290 1.00 0.00 H new ATOM 0 HA VAL A 63 4.282 -6.757 4.717 1.00 0.00 H new ATOM 0 HB VAL A 63 1.280 -7.006 5.125 1.00 0.00 H new ATOM 0 HG11 VAL A 63 1.099 -5.906 2.925 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.877 -4.853 4.131 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.863 -5.678 2.901 1.00 0.00 H new ATOM 0 HG21 VAL A 63 1.340 -8.354 3.060 1.00 0.00 H new ATOM 0 HG22 VAL A 63 3.115 -8.236 3.042 1.00 0.00 H new ATOM 0 HG23 VAL A 63 2.294 -9.098 4.365 1.00 0.00 H new ATOM 940 N VAL A 64 2.580 -5.484 7.253 1.00 0.00 N ATOM 941 CA VAL A 64 2.444 -4.298 8.084 1.00 0.00 C ATOM 942 C VAL A 64 3.793 -3.936 8.691 1.00 0.00 C ATOM 943 O VAL A 64 4.147 -2.760 8.787 1.00 0.00 O ATOM 944 CB VAL A 64 1.405 -4.493 9.215 1.00 0.00 C ATOM 945 CG1 VAL A 64 1.230 -3.204 10.013 1.00 0.00 C ATOM 946 CG2 VAL A 64 0.068 -4.958 8.649 1.00 0.00 C ATOM 0 H VAL A 64 2.079 -6.303 7.598 1.00 0.00 H new ATOM 0 HA VAL A 64 2.090 -3.490 7.444 1.00 0.00 H new ATOM 0 HB VAL A 64 1.777 -5.266 9.887 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.496 -3.362 10.803 1.00 0.00 H new ATOM 0 HG12 VAL A 64 2.184 -2.918 10.456 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.885 -2.410 9.351 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -0.646 -5.088 9.462 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -0.310 -4.212 7.950 1.00 0.00 H new ATOM 0 HG23 VAL A 64 0.203 -5.907 8.129 1.00 0.00 H new ATOM 956 N LYS A 65 4.546 -4.966 9.086 1.00 0.00 N ATOM 957 CA LYS A 65 5.863 -4.774 9.679 1.00 0.00 C ATOM 958 C LYS A 65 6.788 -4.004 8.736 1.00 0.00 C ATOM 959 O LYS A 65 7.512 -3.102 9.162 1.00 0.00 O ATOM 960 CB LYS A 65 6.495 -6.121 10.047 1.00 0.00 C ATOM 961 CG LYS A 65 7.056 -6.172 11.460 1.00 0.00 C ATOM 962 CD LYS A 65 6.134 -6.935 12.401 1.00 0.00 C ATOM 963 CE LYS A 65 6.919 -7.746 13.423 1.00 0.00 C ATOM 964 NZ LYS A 65 7.074 -7.020 14.717 1.00 0.00 N ATOM 0 H LYS A 65 4.261 -5.942 9.004 1.00 0.00 H new ATOM 0 HA LYS A 65 5.731 -4.186 10.587 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.746 -6.905 9.935 1.00 0.00 H new ATOM 0 HB3 LYS A 65 7.295 -6.341 9.340 1.00 0.00 H new ATOM 0 HG2 LYS A 65 8.037 -6.647 11.446 1.00 0.00 H new ATOM 0 HG3 LYS A 65 7.199 -5.158 11.832 1.00 0.00 H new ATOM 0 HD2 LYS A 65 5.480 -6.233 12.918 1.00 0.00 H new ATOM 0 HD3 LYS A 65 5.493 -7.601 11.823 1.00 0.00 H new ATOM 0 HE2 LYS A 65 6.412 -8.695 13.599 1.00 0.00 H new ATOM 0 HE3 LYS A 65 7.904 -7.981 13.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 7.614 -7.609 15.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 7.581 -6.126 14.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 6.135 -6.818 15.116 1.00 0.00 H new ATOM 978 N LEU A 66 6.754 -4.364 7.453 1.00 0.00 N ATOM 979 CA LEU A 66 7.586 -3.703 6.448 1.00 0.00 C ATOM 980 C LEU A 66 7.188 -2.237 6.295 1.00 0.00 C ATOM 981 O LEU A 66 8.049 -1.363 6.180 1.00 0.00 O ATOM 982 CB LEU A 66 7.480 -4.418 5.098 1.00 0.00 C ATOM 983 CG LEU A 66 7.908 -5.888 5.108 1.00 0.00 C ATOM 984 CD1 LEU A 66 7.492 -6.574 3.812 1.00 0.00 C ATOM 985 CD2 LEU A 66 9.411 -6.007 5.324 1.00 0.00 C ATOM 0 H LEU A 66 6.161 -5.108 7.086 1.00 0.00 H new ATOM 0 HA LEU A 66 8.621 -3.751 6.787 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.448 -4.358 4.752 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.091 -3.882 4.371 1.00 0.00 H new ATOM 0 HG LEU A 66 7.405 -6.388 5.936 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.804 -7.618 3.836 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.409 -6.522 3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.965 -6.074 2.967 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.696 -7.059 5.328 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.936 -5.492 4.520 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.678 -5.555 6.279 1.00 0.00 H new ATOM 997 N ILE A 67 5.883 -1.977 6.307 1.00 0.00 N ATOM 998 CA ILE A 67 5.369 -0.616 6.183 1.00 0.00 C ATOM 999 C ILE A 67 5.756 0.215 7.404 1.00 0.00 C ATOM 1000 O ILE A 67 6.187 1.361 7.273 1.00 0.00 O ATOM 1001 CB ILE A 67 3.831 -0.600 6.021 1.00 0.00 C ATOM 1002 CG1 ILE A 67 3.416 -1.454 4.821 1.00 0.00 C ATOM 1003 CG2 ILE A 67 3.320 0.829 5.865 1.00 0.00 C ATOM 1004 CD1 ILE A 67 1.962 -1.869 4.843 1.00 0.00 C ATOM 0 H ILE A 67 5.162 -2.692 6.401 1.00 0.00 H new ATOM 0 HA ILE A 67 5.815 -0.183 5.288 1.00 0.00 H new ATOM 0 HB ILE A 67 3.384 -1.024 6.920 1.00 0.00 H new ATOM 0 HG12 ILE A 67 3.612 -0.897 3.905 1.00 0.00 H new ATOM 0 HG13 ILE A 67 4.039 -2.348 4.790 1.00 0.00 H new ATOM 0 HG21 ILE A 67 2.236 0.817 5.752 1.00 0.00 H new ATOM 0 HG22 ILE A 67 3.587 1.409 6.748 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.772 1.283 4.983 1.00 0.00 H new ATOM 0 HD11 ILE A 67 1.742 -2.471 3.961 1.00 0.00 H new ATOM 0 HD12 ILE A 67 1.764 -2.454 5.741 1.00 0.00 H new ATOM 0 HD13 ILE A 67 1.330 -0.981 4.842 1.00 0.00 H new ATOM 1016 N GLY A 68 5.619 -0.380 8.587 1.00 0.00 N ATOM 1017 CA GLY A 68 5.974 0.310 9.816 1.00 0.00 C ATOM 1018 C GLY A 68 7.453 0.667 9.884 1.00 0.00 C ATOM 1019 O GLY A 68 7.841 1.577 10.617 1.00 0.00 O ATOM 0 H GLY A 68 5.268 -1.329 8.716 1.00 0.00 H new ATOM 0 HA2 GLY A 68 5.381 1.220 9.901 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.717 -0.319 10.668 1.00 0.00 H new ATOM 1023 N LYS A 69 8.275 -0.048 9.110 1.00 0.00 N ATOM 1024 CA LYS A 69 9.716 0.192 9.074 1.00 0.00 C ATOM 1025 C LYS A 69 10.048 1.511 8.375 1.00 0.00 C ATOM 1026 O LYS A 69 10.996 2.200 8.756 1.00 0.00 O ATOM 1027 CB LYS A 69 10.421 -0.963 8.358 1.00 0.00 C ATOM 1028 CG LYS A 69 11.880 -1.128 8.753 1.00 0.00 C ATOM 1029 CD LYS A 69 12.074 -2.317 9.680 1.00 0.00 C ATOM 1030 CE LYS A 69 12.519 -3.556 8.916 1.00 0.00 C ATOM 1031 NZ LYS A 69 11.493 -4.640 8.950 1.00 0.00 N ATOM 0 H LYS A 69 7.962 -0.801 8.498 1.00 0.00 H new ATOM 0 HA LYS A 69 10.069 0.256 10.103 1.00 0.00 H new ATOM 0 HB2 LYS A 69 9.889 -1.890 8.572 1.00 0.00 H new ATOM 0 HB3 LYS A 69 10.361 -0.802 7.282 1.00 0.00 H new ATOM 0 HG2 LYS A 69 12.488 -1.260 7.858 1.00 0.00 H new ATOM 0 HG3 LYS A 69 12.230 -0.221 9.245 1.00 0.00 H new ATOM 0 HD2 LYS A 69 12.817 -2.070 10.439 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.141 -2.527 10.203 1.00 0.00 H new ATOM 0 HE2 LYS A 69 12.726 -3.287 7.880 1.00 0.00 H new ATOM 0 HE3 LYS A 69 13.451 -3.927 9.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 11.840 -5.463 8.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 11.313 -4.917 9.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 10.610 -4.296 8.520 1.00 0.00 H new ATOM 1045 N CYS A 70 9.265 1.858 7.355 1.00 0.00 N ATOM 1046 CA CYS A 70 9.477 3.087 6.614 1.00 0.00 C ATOM 1047 C CYS A 70 8.542 4.176 7.121 1.00 0.00 C ATOM 1048 O CYS A 70 7.362 4.230 6.764 1.00 0.00 O ATOM 1049 CB CYS A 70 9.258 2.850 5.130 1.00 0.00 C ATOM 1050 SG CYS A 70 10.582 3.486 4.077 1.00 0.00 S ATOM 0 H CYS A 70 8.477 1.299 7.027 1.00 0.00 H new ATOM 0 HA CYS A 70 10.506 3.414 6.766 1.00 0.00 H new ATOM 0 HB2 CYS A 70 9.153 1.779 4.956 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.318 3.315 4.834 1.00 0.00 H new ATOM 0 HG CYS A 70 10.107 4.407 3.292 1.00 0.00 H new ATOM 1056 N SER A 71 9.094 5.032 7.958 1.00 0.00 N ATOM 1057 CA SER A 71 8.351 6.145 8.558 1.00 0.00 C ATOM 1058 C SER A 71 8.416 7.391 7.678 1.00 0.00 C ATOM 1059 O SER A 71 7.462 8.165 7.619 1.00 0.00 O ATOM 1060 CB SER A 71 8.894 6.461 9.956 1.00 0.00 C ATOM 1061 OG SER A 71 8.300 7.635 10.491 1.00 0.00 O ATOM 0 H SER A 71 10.071 4.984 8.248 1.00 0.00 H new ATOM 0 HA SER A 71 7.308 5.841 8.643 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.702 5.619 10.621 1.00 0.00 H new ATOM 0 HB3 SER A 71 9.975 6.589 9.907 1.00 0.00 H new ATOM 0 HG SER A 71 8.666 7.809 11.383 1.00 0.00 H new ATOM 1067 N GLY A 72 9.545 7.579 6.995 1.00 0.00 N ATOM 1068 CA GLY A 72 9.701 8.731 6.125 1.00 0.00 C ATOM 1069 C GLY A 72 8.741 8.696 4.951 1.00 0.00 C ATOM 1070 O GLY A 72 8.141 9.715 4.603 1.00 0.00 O ATOM 0 H GLY A 72 10.351 6.955 7.030 1.00 0.00 H new ATOM 0 HA2 GLY A 72 9.537 9.643 6.699 1.00 0.00 H new ATOM 0 HA3 GLY A 72 10.725 8.768 5.754 1.00 0.00 H new ATOM 1074 N VAL A 73 8.593 7.516 4.342 1.00 0.00 N ATOM 1075 CA VAL A 73 7.703 7.341 3.200 1.00 0.00 C ATOM 1076 C VAL A 73 7.699 5.891 2.711 1.00 0.00 C ATOM 1077 O VAL A 73 8.747 5.243 2.650 1.00 0.00 O ATOM 1078 CB VAL A 73 8.094 8.280 2.043 1.00 0.00 C ATOM 1079 CG1 VAL A 73 9.535 8.045 1.611 1.00 0.00 C ATOM 1080 CG2 VAL A 73 7.141 8.128 0.866 1.00 0.00 C ATOM 0 H VAL A 73 9.082 6.667 4.625 1.00 0.00 H new ATOM 0 HA VAL A 73 6.698 7.595 3.536 1.00 0.00 H new ATOM 0 HB VAL A 73 8.015 9.305 2.406 1.00 0.00 H new ATOM 0 HG11 VAL A 73 9.784 8.721 0.793 1.00 0.00 H new ATOM 0 HG12 VAL A 73 10.202 8.232 2.452 1.00 0.00 H new ATOM 0 HG13 VAL A 73 9.651 7.014 1.278 1.00 0.00 H new ATOM 0 HG21 VAL A 73 7.442 8.803 0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 73 7.170 7.100 0.505 1.00 0.00 H new ATOM 0 HG23 VAL A 73 6.128 8.372 1.185 1.00 0.00 H new ATOM 1090 N LEU A 74 6.514 5.394 2.367 1.00 0.00 N ATOM 1091 CA LEU A 74 6.354 4.026 1.886 1.00 0.00 C ATOM 1092 C LEU A 74 6.391 3.966 0.361 1.00 0.00 C ATOM 1093 O LEU A 74 5.928 4.882 -0.319 1.00 0.00 O ATOM 1094 CB LEU A 74 5.031 3.437 2.389 1.00 0.00 C ATOM 1095 CG LEU A 74 5.144 2.103 3.133 1.00 0.00 C ATOM 1096 CD1 LEU A 74 5.465 0.969 2.170 1.00 0.00 C ATOM 1097 CD2 LEU A 74 6.193 2.186 4.232 1.00 0.00 C ATOM 0 H LEU A 74 5.644 5.924 2.413 1.00 0.00 H new ATOM 0 HA LEU A 74 7.186 3.439 2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 74 4.558 4.163 3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 74 4.366 3.302 1.536 1.00 0.00 H new ATOM 0 HG LEU A 74 4.180 1.892 3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 74 5.540 0.033 2.723 1.00 0.00 H new ATOM 0 HD12 LEU A 74 4.673 0.889 1.426 1.00 0.00 H new ATOM 0 HD13 LEU A 74 6.412 1.173 1.671 1.00 0.00 H new ATOM 0 HD21 LEU A 74 6.257 1.228 4.747 1.00 0.00 H new ATOM 0 HD22 LEU A 74 7.161 2.427 3.793 1.00 0.00 H new ATOM 0 HD23 LEU A 74 5.914 2.963 4.944 1.00 0.00 H new ATOM 1109 N HIS A 75 6.933 2.871 -0.166 1.00 0.00 N ATOM 1110 CA HIS A 75 7.024 2.663 -1.608 1.00 0.00 C ATOM 1111 C HIS A 75 6.514 1.270 -1.964 1.00 0.00 C ATOM 1112 O HIS A 75 7.206 0.272 -1.747 1.00 0.00 O ATOM 1113 CB HIS A 75 8.470 2.844 -2.085 1.00 0.00 C ATOM 1114 CG HIS A 75 9.087 4.137 -1.644 1.00 0.00 C ATOM 1115 ND1 HIS A 75 8.902 5.402 -2.086 1.00 0.00 N flip ATOM 1116 CD2 HIS A 75 10.010 4.221 -0.624 1.00 0.00 C flip ATOM 1117 CE1 HIS A 75 9.708 6.219 -1.332 1.00 0.00 C flip ATOM 1118 NE2 HIS A 75 10.367 5.480 -0.457 1.00 0.00 N flip ATOM 0 H HIS A 75 7.319 2.108 0.390 1.00 0.00 H new ATOM 0 HA HIS A 75 6.403 3.404 -2.112 1.00 0.00 H new ATOM 0 HB2 HIS A 75 9.074 2.017 -1.712 1.00 0.00 H new ATOM 0 HB3 HIS A 75 8.495 2.791 -3.173 1.00 0.00 H new ATOM 0 HD2 HIS A 75 10.383 3.386 -0.050 1.00 0.00 H new ATOM 0 HE1 HIS A 75 9.790 7.291 -1.437 1.00 0.00 H new ATOM 0 HE2 HIS A 75 11.037 5.824 0.230 1.00 0.00 H new ATOM 1127 N MET A 76 5.288 1.207 -2.488 1.00 0.00 N ATOM 1128 CA MET A 76 4.675 -0.069 -2.854 1.00 0.00 C ATOM 1129 C MET A 76 4.175 -0.065 -4.297 1.00 0.00 C ATOM 1130 O MET A 76 3.866 0.988 -4.860 1.00 0.00 O ATOM 1131 CB MET A 76 3.516 -0.400 -1.901 1.00 0.00 C ATOM 1132 CG MET A 76 2.574 0.767 -1.640 1.00 0.00 C ATOM 1133 SD MET A 76 0.840 0.267 -1.622 1.00 0.00 S ATOM 1134 CE MET A 76 0.080 1.670 -2.438 1.00 0.00 C ATOM 0 H MET A 76 4.703 2.023 -2.668 1.00 0.00 H new ATOM 0 HA MET A 76 5.445 -0.836 -2.768 1.00 0.00 H new ATOM 0 HB2 MET A 76 2.944 -1.229 -2.317 1.00 0.00 H new ATOM 0 HB3 MET A 76 3.927 -0.741 -0.951 1.00 0.00 H new ATOM 0 HG2 MET A 76 2.826 1.226 -0.684 1.00 0.00 H new ATOM 0 HG3 MET A 76 2.721 1.527 -2.407 1.00 0.00 H new ATOM 0 HE1 MET A 76 -1.005 1.581 -2.379 1.00 0.00 H new ATOM 0 HE2 MET A 76 0.396 2.591 -1.948 1.00 0.00 H new ATOM 0 HE3 MET A 76 0.386 1.692 -3.484 1.00 0.00 H new ATOM 1144 N VAL A 77 4.095 -1.258 -4.883 1.00 0.00 N ATOM 1145 CA VAL A 77 3.628 -1.418 -6.257 1.00 0.00 C ATOM 1146 C VAL A 77 2.253 -2.081 -6.286 1.00 0.00 C ATOM 1147 O VAL A 77 2.115 -3.253 -5.931 1.00 0.00 O ATOM 1148 CB VAL A 77 4.614 -2.264 -7.097 1.00 0.00 C ATOM 1149 CG1 VAL A 77 4.249 -2.210 -8.575 1.00 0.00 C ATOM 1150 CG2 VAL A 77 6.050 -1.803 -6.880 1.00 0.00 C ATOM 0 H VAL A 77 4.349 -2.132 -4.424 1.00 0.00 H new ATOM 0 HA VAL A 77 3.563 -0.420 -6.691 1.00 0.00 H new ATOM 0 HB VAL A 77 4.537 -3.299 -6.764 1.00 0.00 H new ATOM 0 HG11 VAL A 77 4.956 -2.812 -9.146 1.00 0.00 H new ATOM 0 HG12 VAL A 77 3.242 -2.602 -8.716 1.00 0.00 H new ATOM 0 HG13 VAL A 77 4.288 -1.177 -8.922 1.00 0.00 H new ATOM 0 HG21 VAL A 77 6.723 -2.414 -7.482 1.00 0.00 H new ATOM 0 HG22 VAL A 77 6.145 -0.758 -7.176 1.00 0.00 H new ATOM 0 HG23 VAL A 77 6.310 -1.907 -5.827 1.00 0.00 H new ATOM 1160 N ILE A 78 1.243 -1.324 -6.711 1.00 0.00 N ATOM 1161 CA ILE A 78 -0.124 -1.838 -6.791 1.00 0.00 C ATOM 1162 C ILE A 78 -0.549 -2.071 -8.244 1.00 0.00 C ATOM 1163 O ILE A 78 0.171 -1.707 -9.179 1.00 0.00 O ATOM 1164 CB ILE A 78 -1.143 -0.889 -6.103 1.00 0.00 C ATOM 1165 CG1 ILE A 78 -0.837 0.582 -6.412 1.00 0.00 C ATOM 1166 CG2 ILE A 78 -1.148 -1.126 -4.599 1.00 0.00 C ATOM 1167 CD1 ILE A 78 -0.888 0.921 -7.885 1.00 0.00 C ATOM 0 H ILE A 78 1.345 -0.353 -7.005 1.00 0.00 H new ATOM 0 HA ILE A 78 -0.125 -2.790 -6.261 1.00 0.00 H new ATOM 0 HB ILE A 78 -2.133 -1.112 -6.502 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -1.550 1.211 -5.879 1.00 0.00 H new ATOM 0 HG13 ILE A 78 0.153 0.826 -6.027 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -1.866 -0.455 -4.127 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -1.428 -2.159 -4.394 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -0.153 -0.933 -4.197 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -0.661 1.978 -8.023 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -0.155 0.319 -8.422 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -1.885 0.710 -8.273 1.00 0.00 H new ATOM 1179 N ALA A 79 -1.717 -2.690 -8.424 1.00 0.00 N ATOM 1180 CA ALA A 79 -2.241 -2.986 -9.754 1.00 0.00 C ATOM 1181 C ALA A 79 -3.767 -2.889 -9.783 1.00 0.00 C ATOM 1182 O ALA A 79 -4.449 -3.487 -8.947 1.00 0.00 O ATOM 1183 CB ALA A 79 -1.793 -4.370 -10.195 1.00 0.00 C ATOM 0 H ALA A 79 -2.319 -2.996 -7.660 1.00 0.00 H new ATOM 0 HA ALA A 79 -1.845 -2.244 -10.447 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -2.189 -4.581 -11.188 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -0.704 -4.408 -10.223 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -2.164 -5.114 -9.490 1.00 0.00 H new ATOM 1189 N GLU A 80 -4.293 -2.136 -10.752 1.00 0.00 N ATOM 1190 CA GLU A 80 -5.736 -1.960 -10.895 1.00 0.00 C ATOM 1191 C GLU A 80 -6.332 -3.033 -11.807 1.00 0.00 C ATOM 1192 O GLU A 80 -5.603 -3.786 -12.459 1.00 0.00 O ATOM 1193 CB GLU A 80 -6.052 -0.561 -11.443 1.00 0.00 C ATOM 1194 CG GLU A 80 -5.536 -0.314 -12.855 1.00 0.00 C ATOM 1195 CD GLU A 80 -6.625 -0.423 -13.906 1.00 0.00 C ATOM 1196 OE1 GLU A 80 -7.625 0.323 -13.808 1.00 0.00 O ATOM 1197 OE2 GLU A 80 -6.476 -1.251 -14.831 1.00 0.00 O ATOM 0 H GLU A 80 -3.738 -1.639 -11.449 1.00 0.00 H new ATOM 0 HA GLU A 80 -6.188 -2.063 -9.909 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -7.132 -0.414 -11.432 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -5.621 0.185 -10.775 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -5.087 0.678 -12.905 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -4.747 -1.032 -13.080 1.00 0.00 H new