USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 513 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 Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl -115:sc= -2.4 (180deg=-3.41!) USER MOD Single : A 21 CYS SG : rot -143:sc= 0.00939 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -161:sc= -0.0162 (180deg=-0.123) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 39 LYS NZ :NH3+ 164:sc= -0.0428 (180deg=-0.318) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 51 TYR OH : rot 130:sc= -1.09 USER MOD Single : A 52 GLN : amide:sc= -0.0357 X(o=-0.036,f=-0.3) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.049 X(o=-0.049,f=0) USER MOD Single : A 64 HIS : no HD1:sc= -3.16 K(o=-3.2,f=-4.1) USER MOD Single : A 66 ASN : amide:sc= -0.0396 X(o=-0.04,f=-0.47) USER MOD Single : A 68 MET CE :methyl 180:sc= -2.89 (180deg=-2.89) USER MOD ----------------------------------------------------------------- ATOM 69 N GLU A 6 8.773 7.610 0.269 1.00 40.32 N ATOM 70 CA GLU A 6 9.520 8.698 0.890 1.00 72.11 C ATOM 71 C GLU A 6 10.196 9.567 -0.167 1.00 33.30 C ATOM 72 O GLU A 6 10.711 9.062 -1.164 1.00 72.20 O ATOM 73 CB GLU A 6 10.568 8.140 1.855 1.00 45.45 C ATOM 74 CG GLU A 6 11.580 7.222 1.190 1.00 71.14 C ATOM 75 CD GLU A 6 12.869 7.936 0.831 1.00 73.31 C ATOM 76 OE1 GLU A 6 13.481 8.543 1.734 1.00 21.13 O ATOM 77 OE2 GLU A 6 13.265 7.887 -0.352 1.00 52.53 O ATOM 0 HA GLU A 6 8.816 9.317 1.447 1.00 72.11 H new ATOM 0 HB2 GLU A 6 11.096 8.970 2.324 1.00 45.45 H new ATOM 0 HB3 GLU A 6 10.062 7.593 2.651 1.00 45.45 H new ATOM 0 HG2 GLU A 6 11.804 6.390 1.858 1.00 71.14 H new ATOM 0 HG3 GLU A 6 11.141 6.797 0.287 1.00 71.14 H new ATOM 84 N ALA A 7 10.189 10.876 0.059 1.00 12.33 N ATOM 85 CA ALA A 7 10.802 11.816 -0.871 1.00 71.45 C ATOM 86 C ALA A 7 11.832 12.692 -0.168 1.00 3.22 C ATOM 87 O ALA A 7 11.721 12.960 1.029 1.00 40.24 O ATOM 88 CB ALA A 7 9.735 12.677 -1.531 1.00 3.31 C ATOM 0 H ALA A 7 9.765 11.310 0.879 1.00 12.33 H new ATOM 0 HA ALA A 7 11.318 11.243 -1.641 1.00 71.45 H new ATOM 0 HB1 ALA A 7 10.207 13.374 -2.223 1.00 3.31 H new ATOM 0 HB2 ALA A 7 9.039 12.040 -2.076 1.00 3.31 H new ATOM 0 HB3 ALA A 7 9.193 13.235 -0.767 1.00 3.31 H new ATOM 94 N VAL A 8 12.836 13.136 -0.918 1.00 0.11 N ATOM 95 CA VAL A 8 13.887 13.983 -0.366 1.00 14.01 C ATOM 96 C VAL A 8 13.976 15.307 -1.116 1.00 40.21 C ATOM 97 O VAL A 8 13.785 15.359 -2.331 1.00 72.12 O ATOM 98 CB VAL A 8 15.257 13.283 -0.418 1.00 24.44 C ATOM 99 CG1 VAL A 8 16.284 14.058 0.393 1.00 3.04 C ATOM 100 CG2 VAL A 8 15.143 11.850 0.082 1.00 54.32 C ATOM 0 H VAL A 8 12.944 12.923 -1.910 1.00 0.11 H new ATOM 0 HA VAL A 8 13.625 14.175 0.674 1.00 14.01 H new ATOM 0 HB VAL A 8 15.592 13.257 -1.455 1.00 24.44 H new ATOM 0 HG11 VAL A 8 17.246 13.548 0.344 1.00 3.04 H new ATOM 0 HG12 VAL A 8 16.386 15.064 -0.014 1.00 3.04 H new ATOM 0 HG13 VAL A 8 15.957 14.118 1.431 1.00 3.04 H new ATOM 0 HG21 VAL A 8 16.121 11.370 0.038 1.00 54.32 H new ATOM 0 HG22 VAL A 8 14.785 11.851 1.112 1.00 54.32 H new ATOM 0 HG23 VAL A 8 14.441 11.301 -0.545 1.00 54.32 H new ATOM 110 N VAL A 9 14.269 16.377 -0.384 1.00 14.40 N ATOM 111 CA VAL A 9 14.385 17.703 -0.980 1.00 64.21 C ATOM 112 C VAL A 9 15.751 18.316 -0.692 1.00 51.52 C ATOM 113 O VAL A 9 16.232 18.286 0.441 1.00 72.42 O ATOM 114 CB VAL A 9 13.289 18.651 -0.460 1.00 33.14 C ATOM 115 CG1 VAL A 9 13.343 19.983 -1.192 1.00 35.01 C ATOM 116 CG2 VAL A 9 11.917 18.009 -0.604 1.00 63.30 C ATOM 0 H VAL A 9 14.430 16.352 0.623 1.00 14.40 H new ATOM 0 HA VAL A 9 14.265 17.578 -2.056 1.00 64.21 H new ATOM 0 HB VAL A 9 13.468 18.839 0.599 1.00 33.14 H new ATOM 0 HG11 VAL A 9 12.561 20.640 -0.811 1.00 35.01 H new ATOM 0 HG12 VAL A 9 14.316 20.447 -1.032 1.00 35.01 H new ATOM 0 HG13 VAL A 9 13.191 19.818 -2.259 1.00 35.01 H new ATOM 0 HG21 VAL A 9 11.154 18.693 -0.232 1.00 63.30 H new ATOM 0 HG22 VAL A 9 11.726 17.790 -1.655 1.00 63.30 H new ATOM 0 HG23 VAL A 9 11.886 17.083 -0.029 1.00 63.30 H new ATOM 126 N LYS A 10 16.372 18.875 -1.726 1.00 21.24 N ATOM 127 CA LYS A 10 17.683 19.498 -1.585 1.00 54.43 C ATOM 128 C LYS A 10 17.573 21.018 -1.662 1.00 62.11 C ATOM 129 O LYS A 10 16.934 21.560 -2.565 1.00 34.33 O ATOM 130 CB LYS A 10 18.632 18.989 -2.673 1.00 14.25 C ATOM 131 CG LYS A 10 18.015 18.977 -4.061 1.00 23.23 C ATOM 132 CD LYS A 10 17.400 17.626 -4.386 1.00 30.04 C ATOM 133 CE LYS A 10 17.654 17.231 -5.832 1.00 55.55 C ATOM 134 NZ LYS A 10 17.362 15.791 -6.074 1.00 54.30 N ATOM 0 H LYS A 10 15.988 18.909 -2.670 1.00 21.24 H new ATOM 0 HA LYS A 10 18.083 19.229 -0.608 1.00 54.43 H new ATOM 0 HB2 LYS A 10 19.525 19.615 -2.687 1.00 14.25 H new ATOM 0 HB3 LYS A 10 18.954 17.979 -2.419 1.00 14.25 H new ATOM 0 HG2 LYS A 10 17.251 19.751 -4.127 1.00 23.23 H new ATOM 0 HG3 LYS A 10 18.778 19.218 -4.801 1.00 23.23 H new ATOM 0 HD2 LYS A 10 17.815 16.867 -3.722 1.00 30.04 H new ATOM 0 HD3 LYS A 10 16.326 17.660 -4.200 1.00 30.04 H new ATOM 0 HE2 LYS A 10 17.036 17.842 -6.489 1.00 55.55 H new ATOM 0 HE3 LYS A 10 18.693 17.439 -6.088 1.00 55.55 H new ATOM 0 HZ1 LYS A 10 17.548 15.562 -7.071 1.00 54.30 H new ATOM 0 HZ2 LYS A 10 17.970 15.206 -5.465 1.00 54.30 H new ATOM 0 HZ3 LYS A 10 16.364 15.597 -5.854 1.00 54.30 H new ATOM 148 N LEU A 11 18.202 21.700 -0.711 1.00 54.54 N ATOM 149 CA LEU A 11 18.176 23.159 -0.672 1.00 62.53 C ATOM 150 C LEU A 11 19.591 23.728 -0.660 1.00 23.31 C ATOM 151 O LEU A 11 20.509 23.124 -0.104 1.00 12.24 O ATOM 152 CB LEU A 11 17.409 23.642 0.560 1.00 51.05 C ATOM 153 CG LEU A 11 15.925 23.278 0.611 1.00 13.13 C ATOM 154 CD1 LEU A 11 15.735 21.893 1.210 1.00 42.01 C ATOM 155 CD2 LEU A 11 15.149 24.316 1.408 1.00 15.44 C ATOM 0 H LEU A 11 18.736 21.267 0.043 1.00 54.54 H new ATOM 0 HA LEU A 11 17.669 23.513 -1.570 1.00 62.53 H new ATOM 0 HB2 LEU A 11 17.893 23.235 1.448 1.00 51.05 H new ATOM 0 HB3 LEU A 11 17.499 24.727 0.617 1.00 51.05 H new ATOM 0 HG LEU A 11 15.538 23.267 -0.408 1.00 13.13 H new ATOM 0 HD11 LEU A 11 14.672 21.651 1.238 1.00 42.01 H new ATOM 0 HD12 LEU A 11 16.258 21.157 0.599 1.00 42.01 H new ATOM 0 HD13 LEU A 11 16.138 21.876 2.223 1.00 42.01 H new ATOM 0 HD21 LEU A 11 14.095 24.041 1.434 1.00 15.44 H new ATOM 0 HD22 LEU A 11 15.538 24.359 2.425 1.00 15.44 H new ATOM 0 HD23 LEU A 11 15.258 25.293 0.936 1.00 15.44 H new ATOM 167 N ARG A 12 19.760 24.894 -1.275 1.00 30.31 N ATOM 168 CA ARG A 12 21.063 25.545 -1.334 1.00 10.03 C ATOM 169 C ARG A 12 21.262 26.471 -0.138 1.00 2.44 C ATOM 170 O ARG A 12 20.508 27.425 0.055 1.00 34.21 O ATOM 171 CB ARG A 12 21.203 26.337 -2.635 1.00 14.42 C ATOM 172 CG ARG A 12 22.521 26.100 -3.354 1.00 14.22 C ATOM 173 CD ARG A 12 22.371 26.260 -4.859 1.00 33.43 C ATOM 174 NE ARG A 12 22.338 27.663 -5.260 1.00 14.52 N ATOM 175 CZ ARG A 12 22.277 28.065 -6.525 1.00 12.25 C ATOM 176 NH1 ARG A 12 22.242 27.174 -7.506 1.00 1.13 N ATOM 177 NH2 ARG A 12 22.250 29.361 -6.810 1.00 20.22 N ATOM 0 H ARG A 12 19.011 25.407 -1.739 1.00 30.31 H new ATOM 0 HA ARG A 12 21.830 24.771 -1.304 1.00 10.03 H new ATOM 0 HB2 ARG A 12 20.382 26.072 -3.302 1.00 14.42 H new ATOM 0 HB3 ARG A 12 21.105 27.400 -2.416 1.00 14.42 H new ATOM 0 HG2 ARG A 12 23.269 26.802 -2.985 1.00 14.22 H new ATOM 0 HG3 ARG A 12 22.885 25.098 -3.128 1.00 14.22 H new ATOM 0 HD2 ARG A 12 23.199 25.759 -5.361 1.00 33.43 H new ATOM 0 HD3 ARG A 12 21.455 25.768 -5.186 1.00 33.43 H new ATOM 0 HE ARG A 12 22.363 28.374 -4.529 1.00 14.52 H new ATOM 0 HH11 ARG A 12 22.262 26.177 -7.291 1.00 1.13 H new ATOM 0 HH12 ARG A 12 22.195 27.485 -8.476 1.00 1.13 H new ATOM 0 HH21 ARG A 12 22.276 30.049 -6.058 1.00 20.22 H new ATOM 0 HH22 ARG A 12 22.203 29.669 -7.781 1.00 20.22 H new ATOM 191 N VAL A 13 22.283 26.184 0.664 1.00 61.33 N ATOM 192 CA VAL A 13 22.582 26.991 1.841 1.00 62.34 C ATOM 193 C VAL A 13 23.543 28.124 1.500 1.00 41.21 C ATOM 194 O VAL A 13 24.597 27.900 0.907 1.00 64.54 O ATOM 195 CB VAL A 13 23.193 26.136 2.967 1.00 71.21 C ATOM 196 CG1 VAL A 13 23.001 26.813 4.315 1.00 3.13 C ATOM 197 CG2 VAL A 13 22.582 24.743 2.969 1.00 74.20 C ATOM 0 H VAL A 13 22.917 25.398 0.520 1.00 61.33 H new ATOM 0 HA VAL A 13 21.637 27.411 2.186 1.00 62.34 H new ATOM 0 HB VAL A 13 24.263 26.038 2.786 1.00 71.21 H new ATOM 0 HG11 VAL A 13 23.439 26.194 5.098 1.00 3.13 H new ATOM 0 HG12 VAL A 13 23.490 27.787 4.306 1.00 3.13 H new ATOM 0 HG13 VAL A 13 21.936 26.943 4.508 1.00 3.13 H new ATOM 0 HG21 VAL A 13 23.025 24.152 3.771 1.00 74.20 H new ATOM 0 HG22 VAL A 13 21.506 24.818 3.126 1.00 74.20 H new ATOM 0 HG23 VAL A 13 22.776 24.259 2.012 1.00 74.20 H new ATOM 207 N GLU A 14 23.171 29.343 1.880 1.00 30.42 N ATOM 208 CA GLU A 14 24.001 30.512 1.614 1.00 33.22 C ATOM 209 C GLU A 14 24.711 30.975 2.883 1.00 54.20 C ATOM 210 O GLU A 14 25.599 31.824 2.835 1.00 5.42 O ATOM 211 CB GLU A 14 23.150 31.650 1.048 1.00 52.41 C ATOM 212 CG GLU A 14 23.861 32.471 -0.015 1.00 51.01 C ATOM 213 CD GLU A 14 23.267 33.857 -0.177 1.00 32.25 C ATOM 214 OE1 GLU A 14 22.215 33.977 -0.839 1.00 14.05 O ATOM 215 OE2 GLU A 14 23.854 34.821 0.358 1.00 34.53 O ATOM 0 H GLU A 14 22.301 29.546 2.372 1.00 30.42 H new ATOM 0 HA GLU A 14 24.755 30.231 0.879 1.00 33.22 H new ATOM 0 HB2 GLU A 14 22.237 31.233 0.623 1.00 52.41 H new ATOM 0 HB3 GLU A 14 22.850 32.308 1.863 1.00 52.41 H new ATOM 0 HG2 GLU A 14 24.916 32.560 0.245 1.00 51.01 H new ATOM 0 HG3 GLU A 14 23.811 31.945 -0.968 1.00 51.01 H new ATOM 222 N GLY A 15 24.310 30.410 4.018 1.00 2.42 N ATOM 223 CA GLY A 15 24.917 30.778 5.284 1.00 1.01 C ATOM 224 C GLY A 15 25.964 29.780 5.737 1.00 70.42 C ATOM 225 O GLY A 15 26.787 30.082 6.600 1.00 21.01 O ATOM 0 H GLY A 15 23.576 29.705 4.083 1.00 2.42 H new ATOM 0 HA2 GLY A 15 25.375 31.763 5.191 1.00 1.01 H new ATOM 0 HA3 GLY A 15 24.141 30.857 6.046 1.00 1.01 H new ATOM 229 N MET A 16 25.932 28.586 5.154 1.00 71.31 N ATOM 230 CA MET A 16 26.886 27.539 5.503 1.00 15.24 C ATOM 231 C MET A 16 28.316 28.066 5.445 1.00 30.32 C ATOM 232 O MET A 16 28.657 28.873 4.580 1.00 1.10 O ATOM 233 CB MET A 16 26.731 26.344 4.561 1.00 21.55 C ATOM 234 CG MET A 16 26.790 25.000 5.270 1.00 12.12 C ATOM 235 SD MET A 16 27.424 23.684 4.213 1.00 3.32 S ATOM 236 CE MET A 16 29.074 24.292 3.869 1.00 13.12 C ATOM 0 H MET A 16 25.256 28.319 4.438 1.00 71.31 H new ATOM 0 HA MET A 16 26.678 27.217 6.523 1.00 15.24 H new ATOM 0 HB2 MET A 16 25.780 26.427 4.035 1.00 21.55 H new ATOM 0 HB3 MET A 16 27.516 26.382 3.806 1.00 21.55 H new ATOM 0 HG2 MET A 16 27.422 25.087 6.154 1.00 12.12 H new ATOM 0 HG3 MET A 16 25.792 24.733 5.617 1.00 12.12 H new ATOM 0 HE1 MET A 16 29.166 24.512 2.805 1.00 13.12 H new ATOM 0 HE2 MET A 16 29.255 25.200 4.445 1.00 13.12 H new ATOM 0 HE3 MET A 16 29.806 23.534 4.147 1.00 13.12 H new ATOM 299 N CYS A 21 28.253 22.772 10.805 1.00 31.03 N ATOM 300 CA CYS A 21 26.937 22.908 11.421 1.00 64.42 C ATOM 301 C CYS A 21 26.075 21.682 11.137 1.00 24.31 C ATOM 302 O CYS A 21 25.065 21.453 11.802 1.00 72.11 O ATOM 303 CB CYS A 21 26.239 24.167 10.907 1.00 14.44 C ATOM 304 SG CYS A 21 26.221 25.536 12.089 1.00 22.44 S ATOM 0 HA CYS A 21 27.074 22.992 12.499 1.00 64.42 H new ATOM 0 HB2 CYS A 21 26.734 24.496 9.993 1.00 14.44 H new ATOM 0 HB3 CYS A 21 25.212 23.917 10.641 1.00 14.44 H new ATOM 0 HG CYS A 21 25.094 26.177 11.994 1.00 22.44 H new ATOM 310 N VAL A 22 26.481 20.897 10.144 1.00 31.41 N ATOM 311 CA VAL A 22 25.746 19.694 9.771 1.00 34.04 C ATOM 312 C VAL A 22 25.429 18.842 10.995 1.00 22.23 C ATOM 313 O VAL A 22 24.307 18.362 11.157 1.00 23.20 O ATOM 314 CB VAL A 22 26.536 18.844 8.758 1.00 13.42 C ATOM 315 CG1 VAL A 22 25.705 17.658 8.294 1.00 63.42 C ATOM 316 CG2 VAL A 22 26.972 19.696 7.575 1.00 22.35 C ATOM 0 H VAL A 22 27.315 21.073 9.583 1.00 31.41 H new ATOM 0 HA VAL A 22 24.815 20.023 9.309 1.00 34.04 H new ATOM 0 HB VAL A 22 27.430 18.460 9.250 1.00 13.42 H new ATOM 0 HG11 VAL A 22 26.279 17.069 7.579 1.00 63.42 H new ATOM 0 HG12 VAL A 22 25.447 17.037 9.152 1.00 63.42 H new ATOM 0 HG13 VAL A 22 24.792 18.017 7.818 1.00 63.42 H new ATOM 0 HG21 VAL A 22 27.529 19.080 6.869 1.00 22.35 H new ATOM 0 HG22 VAL A 22 26.093 20.110 7.081 1.00 22.35 H new ATOM 0 HG23 VAL A 22 27.607 20.509 7.927 1.00 22.35 H new ATOM 326 N SER A 23 26.426 18.658 11.855 1.00 11.24 N ATOM 327 CA SER A 23 26.255 17.861 13.064 1.00 22.22 C ATOM 328 C SER A 23 25.090 18.383 13.899 1.00 30.24 C ATOM 329 O SER A 23 24.336 17.607 14.487 1.00 70.05 O ATOM 330 CB SER A 23 27.540 17.874 13.895 1.00 14.53 C ATOM 331 OG SER A 23 28.201 16.623 13.833 1.00 73.40 O ATOM 0 H SER A 23 27.360 19.050 11.737 1.00 11.24 H new ATOM 0 HA SER A 23 26.034 16.836 12.766 1.00 22.22 H new ATOM 0 HB2 SER A 23 28.204 18.658 13.531 1.00 14.53 H new ATOM 0 HB3 SER A 23 27.304 18.113 14.932 1.00 14.53 H new ATOM 0 HG SER A 23 29.020 16.659 14.371 1.00 73.40 H new ATOM 337 N SER A 24 24.950 19.704 13.947 1.00 34.34 N ATOM 338 CA SER A 24 23.879 20.331 14.713 1.00 2.43 C ATOM 339 C SER A 24 22.521 20.051 14.079 1.00 75.05 C ATOM 340 O SER A 24 21.545 19.766 14.774 1.00 3.12 O ATOM 341 CB SER A 24 24.109 21.841 14.808 1.00 13.01 C ATOM 342 OG SER A 24 25.279 22.133 15.551 1.00 3.24 O ATOM 0 H SER A 24 25.564 20.360 13.465 1.00 34.34 H new ATOM 0 HA SER A 24 23.886 19.905 15.716 1.00 2.43 H new ATOM 0 HB2 SER A 24 24.196 22.262 13.807 1.00 13.01 H new ATOM 0 HB3 SER A 24 23.248 22.314 15.279 1.00 13.01 H new ATOM 0 HG SER A 24 25.404 23.104 15.596 1.00 3.24 H new ATOM 348 N ILE A 25 22.465 20.134 12.754 1.00 63.15 N ATOM 349 CA ILE A 25 21.227 19.888 12.024 1.00 4.32 C ATOM 350 C ILE A 25 20.795 18.432 12.150 1.00 32.54 C ATOM 351 O ILE A 25 19.610 18.116 12.053 1.00 74.43 O ATOM 352 CB ILE A 25 21.373 20.241 10.532 1.00 4.33 C ATOM 353 CG1 ILE A 25 22.023 21.617 10.373 1.00 42.34 C ATOM 354 CG2 ILE A 25 20.017 20.207 9.845 1.00 53.23 C ATOM 355 CD1 ILE A 25 22.142 22.066 8.933 1.00 50.11 C ATOM 0 H ILE A 25 23.263 20.370 12.164 1.00 63.15 H new ATOM 0 HA ILE A 25 20.466 20.530 12.468 1.00 4.32 H new ATOM 0 HB ILE A 25 22.016 19.499 10.059 1.00 4.33 H new ATOM 0 HG12 ILE A 25 21.439 22.352 10.927 1.00 42.34 H new ATOM 0 HG13 ILE A 25 23.016 21.595 10.822 1.00 42.34 H new ATOM 0 HG21 ILE A 25 20.137 20.459 8.791 1.00 53.23 H new ATOM 0 HG22 ILE A 25 19.589 19.208 9.933 1.00 53.23 H new ATOM 0 HG23 ILE A 25 19.352 20.930 10.317 1.00 53.23 H new ATOM 0 HD11 ILE A 25 22.611 23.049 8.896 1.00 50.11 H new ATOM 0 HD12 ILE A 25 22.751 21.352 8.378 1.00 50.11 H new ATOM 0 HD13 ILE A 25 21.149 22.121 8.486 1.00 50.11 H new ATOM 367 N GLU A 26 21.764 17.549 12.370 1.00 63.21 N ATOM 368 CA GLU A 26 21.483 16.125 12.511 1.00 54.03 C ATOM 369 C GLU A 26 20.591 15.864 13.721 1.00 21.13 C ATOM 370 O GLU A 26 19.721 14.995 13.689 1.00 14.10 O ATOM 371 CB GLU A 26 22.786 15.335 12.644 1.00 44.31 C ATOM 372 CG GLU A 26 23.011 14.337 11.521 1.00 51.14 C ATOM 373 CD GLU A 26 22.275 13.030 11.746 1.00 43.33 C ATOM 374 OE1 GLU A 26 22.394 12.465 12.853 1.00 65.24 O ATOM 375 OE2 GLU A 26 21.580 12.574 10.814 1.00 21.52 O ATOM 0 H GLU A 26 22.750 17.795 12.454 1.00 63.21 H new ATOM 0 HA GLU A 26 20.957 15.795 11.615 1.00 54.03 H new ATOM 0 HB2 GLU A 26 23.623 16.033 12.671 1.00 44.31 H new ATOM 0 HB3 GLU A 26 22.783 14.804 13.596 1.00 44.31 H new ATOM 0 HG2 GLU A 26 22.684 14.776 10.579 1.00 51.14 H new ATOM 0 HG3 GLU A 26 24.078 14.137 11.426 1.00 51.14 H new ATOM 382 N GLY A 27 20.816 16.623 14.789 1.00 12.25 N ATOM 383 CA GLY A 27 20.026 16.459 15.996 1.00 63.30 C ATOM 384 C GLY A 27 18.560 16.774 15.777 1.00 40.32 C ATOM 385 O GLY A 27 17.687 16.173 16.403 1.00 21.01 O ATOM 0 H GLY A 27 21.531 17.349 14.840 1.00 12.25 H new ATOM 0 HA2 GLY A 27 20.125 15.434 16.354 1.00 63.30 H new ATOM 0 HA3 GLY A 27 20.421 17.109 16.776 1.00 63.30 H new ATOM 389 N LYS A 28 18.287 17.722 14.886 1.00 21.13 N ATOM 390 CA LYS A 28 16.917 18.118 14.585 1.00 35.05 C ATOM 391 C LYS A 28 16.106 16.930 14.076 1.00 43.30 C ATOM 392 O LYS A 28 14.938 16.767 14.427 1.00 33.20 O ATOM 393 CB LYS A 28 16.905 19.241 13.545 1.00 32.45 C ATOM 394 CG LYS A 28 16.862 20.632 14.153 1.00 54.11 C ATOM 395 CD LYS A 28 18.051 20.879 15.066 1.00 40.23 C ATOM 396 CE LYS A 28 17.646 20.842 16.531 1.00 21.23 C ATOM 397 NZ LYS A 28 16.803 22.011 16.904 1.00 41.41 N ATOM 0 H LYS A 28 18.998 18.230 14.360 1.00 21.13 H new ATOM 0 HA LYS A 28 16.460 18.480 15.506 1.00 35.05 H new ATOM 0 HB2 LYS A 28 17.793 19.155 12.919 1.00 32.45 H new ATOM 0 HB3 LYS A 28 16.041 19.112 12.893 1.00 32.45 H new ATOM 0 HG2 LYS A 28 16.852 21.377 13.358 1.00 54.11 H new ATOM 0 HG3 LYS A 28 15.937 20.755 14.717 1.00 54.11 H new ATOM 0 HD2 LYS A 28 18.817 20.126 14.880 1.00 40.23 H new ATOM 0 HD3 LYS A 28 18.494 21.848 14.834 1.00 40.23 H new ATOM 0 HE2 LYS A 28 17.099 19.921 16.733 1.00 21.23 H new ATOM 0 HE3 LYS A 28 18.540 20.825 17.154 1.00 21.23 H new ATOM 0 HZ1 LYS A 28 16.814 22.131 17.937 1.00 41.41 H new ATOM 0 HZ2 LYS A 28 17.179 22.869 16.452 1.00 41.41 H new ATOM 0 HZ3 LYS A 28 15.826 21.851 16.584 1.00 41.41 H new ATOM 411 N VAL A 29 16.735 16.103 13.247 1.00 30.43 N ATOM 412 CA VAL A 29 16.073 14.928 12.692 1.00 41.32 C ATOM 413 C VAL A 29 15.453 14.074 13.792 1.00 5.54 C ATOM 414 O VAL A 29 14.316 13.619 13.673 1.00 51.23 O ATOM 415 CB VAL A 29 17.054 14.064 11.877 1.00 31.24 C ATOM 416 CG1 VAL A 29 16.429 12.717 11.544 1.00 5.43 C ATOM 417 CG2 VAL A 29 17.480 14.791 10.611 1.00 14.30 C ATOM 0 H VAL A 29 17.702 16.225 12.945 1.00 30.43 H new ATOM 0 HA VAL A 29 15.285 15.291 12.032 1.00 41.32 H new ATOM 0 HB VAL A 29 17.943 13.886 12.482 1.00 31.24 H new ATOM 0 HG11 VAL A 29 17.136 12.120 10.968 1.00 5.43 H new ATOM 0 HG12 VAL A 29 16.180 12.194 12.467 1.00 5.43 H new ATOM 0 HG13 VAL A 29 15.523 12.871 10.958 1.00 5.43 H new ATOM 0 HG21 VAL A 29 18.173 14.166 10.048 1.00 14.30 H new ATOM 0 HG22 VAL A 29 16.603 15.002 10.000 1.00 14.30 H new ATOM 0 HG23 VAL A 29 17.970 15.727 10.877 1.00 14.30 H new ATOM 427 N ARG A 30 16.209 13.862 14.865 1.00 62.43 N ATOM 428 CA ARG A 30 15.735 13.062 15.987 1.00 34.43 C ATOM 429 C ARG A 30 14.490 13.686 16.612 1.00 5.03 C ATOM 430 O ARG A 30 13.683 12.997 17.236 1.00 71.12 O ATOM 431 CB ARG A 30 16.833 12.922 17.043 1.00 44.45 C ATOM 432 CG ARG A 30 16.499 11.929 18.143 1.00 73.21 C ATOM 433 CD ARG A 30 16.723 10.496 17.687 1.00 62.33 C ATOM 434 NE ARG A 30 16.992 9.600 18.808 1.00 34.25 N ATOM 435 CZ ARG A 30 17.527 8.392 18.672 1.00 35.44 C ATOM 436 NH1 ARG A 30 17.849 7.937 17.469 1.00 0.42 N ATOM 437 NH2 ARG A 30 17.740 7.635 19.741 1.00 4.13 N ATOM 0 H ARG A 30 17.152 14.233 14.980 1.00 62.43 H new ATOM 0 HA ARG A 30 15.475 12.073 15.610 1.00 34.43 H new ATOM 0 HB2 ARG A 30 17.757 12.613 16.555 1.00 44.45 H new ATOM 0 HB3 ARG A 30 17.020 13.898 17.491 1.00 44.45 H new ATOM 0 HG2 ARG A 30 17.115 12.134 19.019 1.00 73.21 H new ATOM 0 HG3 ARG A 30 15.460 12.057 18.447 1.00 73.21 H new ATOM 0 HD2 ARG A 30 15.844 10.146 17.146 1.00 62.33 H new ATOM 0 HD3 ARG A 30 17.560 10.464 16.989 1.00 62.33 H new ATOM 0 HE ARG A 30 16.756 9.919 19.748 1.00 34.25 H new ATOM 0 HH11 ARG A 30 17.686 8.515 16.645 1.00 0.42 H new ATOM 0 HH12 ARG A 30 18.260 7.009 17.368 1.00 0.42 H new ATOM 0 HH21 ARG A 30 17.493 7.981 20.668 1.00 4.13 H new ATOM 0 HH22 ARG A 30 18.151 6.707 19.635 1.00 4.13 H new ATOM 451 N LYS A 31 14.343 14.995 16.442 1.00 54.45 N ATOM 452 CA LYS A 31 13.197 15.714 16.987 1.00 4.14 C ATOM 453 C LYS A 31 12.068 15.795 15.965 1.00 2.21 C ATOM 454 O LYS A 31 10.923 16.088 16.312 1.00 41.44 O ATOM 455 CB LYS A 31 13.612 17.123 17.418 1.00 34.14 C ATOM 456 CG LYS A 31 14.716 17.140 18.461 1.00 34.15 C ATOM 457 CD LYS A 31 14.187 16.776 19.839 1.00 40.21 C ATOM 458 CE LYS A 31 15.026 17.404 20.941 1.00 21.24 C ATOM 459 NZ LYS A 31 14.690 18.840 21.145 1.00 50.34 N ATOM 0 H LYS A 31 15.003 15.581 15.931 1.00 54.45 H new ATOM 0 HA LYS A 31 12.836 15.166 17.857 1.00 4.14 H new ATOM 0 HB2 LYS A 31 13.944 17.679 16.541 1.00 34.14 H new ATOM 0 HB3 LYS A 31 12.741 17.644 17.815 1.00 34.14 H new ATOM 0 HG2 LYS A 31 15.500 16.439 18.174 1.00 34.15 H new ATOM 0 HG3 LYS A 31 15.171 18.130 18.495 1.00 34.15 H new ATOM 0 HD2 LYS A 31 13.153 17.109 19.933 1.00 40.21 H new ATOM 0 HD3 LYS A 31 14.185 15.692 19.955 1.00 40.21 H new ATOM 0 HE2 LYS A 31 14.869 16.859 21.872 1.00 21.24 H new ATOM 0 HE3 LYS A 31 16.083 17.310 20.691 1.00 21.24 H new ATOM 0 HZ1 LYS A 31 15.284 19.231 21.904 1.00 50.34 H new ATOM 0 HZ2 LYS A 31 14.863 19.366 20.265 1.00 50.34 H new ATOM 0 HZ3 LYS A 31 13.688 18.928 21.409 1.00 50.34 H new ATOM 473 N LEU A 32 12.397 15.533 14.705 1.00 22.41 N ATOM 474 CA LEU A 32 11.410 15.574 13.632 1.00 51.30 C ATOM 475 C LEU A 32 10.537 14.324 13.647 1.00 75.13 C ATOM 476 O LEU A 32 11.031 13.212 13.832 1.00 4.50 O ATOM 477 CB LEU A 32 12.106 15.708 12.277 1.00 63.04 C ATOM 478 CG LEU A 32 11.997 17.074 11.598 1.00 61.33 C ATOM 479 CD1 LEU A 32 10.578 17.314 11.106 1.00 21.33 C ATOM 480 CD2 LEU A 32 12.428 18.179 12.551 1.00 54.01 C ATOM 0 H LEU A 32 13.340 15.290 14.401 1.00 22.41 H new ATOM 0 HA LEU A 32 10.771 16.442 13.793 1.00 51.30 H new ATOM 0 HB2 LEU A 32 13.162 15.474 12.409 1.00 63.04 H new ATOM 0 HB3 LEU A 32 11.694 14.956 11.604 1.00 63.04 H new ATOM 0 HG LEU A 32 12.664 17.085 10.736 1.00 61.33 H new ATOM 0 HD11 LEU A 32 10.520 18.291 10.626 1.00 21.33 H new ATOM 0 HD12 LEU A 32 10.306 16.540 10.388 1.00 21.33 H new ATOM 0 HD13 LEU A 32 9.890 17.283 11.951 1.00 21.33 H new ATOM 0 HD21 LEU A 32 12.344 19.144 12.051 1.00 54.01 H new ATOM 0 HD22 LEU A 32 11.787 18.170 13.432 1.00 54.01 H new ATOM 0 HD23 LEU A 32 13.462 18.016 12.853 1.00 54.01 H new ATOM 492 N GLN A 33 9.236 14.514 13.448 1.00 2.21 N ATOM 493 CA GLN A 33 8.295 13.401 13.437 1.00 34.01 C ATOM 494 C GLN A 33 8.226 12.760 12.055 1.00 33.20 C ATOM 495 O GLN A 33 8.379 11.547 11.914 1.00 53.32 O ATOM 496 CB GLN A 33 6.904 13.877 13.861 1.00 2.23 C ATOM 497 CG GLN A 33 5.878 12.759 13.946 1.00 53.23 C ATOM 498 CD GLN A 33 4.530 13.241 14.447 1.00 63.34 C ATOM 499 OE1 GLN A 33 4.450 14.018 15.398 1.00 24.02 O ATOM 500 NE2 GLN A 33 3.462 12.781 13.807 1.00 74.53 N ATOM 0 H GLN A 33 8.811 15.428 13.292 1.00 2.21 H new ATOM 0 HA GLN A 33 8.648 12.653 14.147 1.00 34.01 H new ATOM 0 HB2 GLN A 33 6.977 14.366 14.832 1.00 2.23 H new ATOM 0 HB3 GLN A 33 6.554 14.627 13.152 1.00 2.23 H new ATOM 0 HG2 GLN A 33 5.755 12.308 12.961 1.00 53.23 H new ATOM 0 HG3 GLN A 33 6.250 11.979 14.610 1.00 53.23 H new ATOM 0 HE21 GLN A 33 3.575 12.138 13.023 1.00 74.53 H new ATOM 0 HE22 GLN A 33 2.529 13.071 14.099 1.00 74.53 H new ATOM 509 N GLY A 34 7.994 13.583 11.037 1.00 52.01 N ATOM 510 CA GLY A 34 7.908 13.078 9.679 1.00 21.21 C ATOM 511 C GLY A 34 9.272 12.849 9.058 1.00 0.34 C ATOM 512 O GLY A 34 9.588 11.740 8.628 1.00 5.11 O ATOM 0 H GLY A 34 7.864 14.591 11.128 1.00 52.01 H new ATOM 0 HA2 GLY A 34 7.350 12.142 9.677 1.00 21.21 H new ATOM 0 HA3 GLY A 34 7.347 13.784 9.067 1.00 21.21 H new ATOM 516 N VAL A 35 10.082 13.902 9.010 1.00 64.11 N ATOM 517 CA VAL A 35 11.420 13.811 8.436 1.00 12.35 C ATOM 518 C VAL A 35 12.135 12.550 8.907 1.00 3.14 C ATOM 519 O VAL A 35 12.098 12.206 10.089 1.00 54.31 O ATOM 520 CB VAL A 35 12.273 15.040 8.804 1.00 33.15 C ATOM 521 CG1 VAL A 35 13.485 14.623 9.623 1.00 33.14 C ATOM 522 CG2 VAL A 35 12.698 15.788 7.550 1.00 62.41 C ATOM 0 H VAL A 35 9.836 14.827 9.361 1.00 64.11 H new ATOM 0 HA VAL A 35 11.299 13.773 7.353 1.00 12.35 H new ATOM 0 HB VAL A 35 11.668 15.712 9.412 1.00 33.15 H new ATOM 0 HG11 VAL A 35 14.076 15.504 9.874 1.00 33.14 H new ATOM 0 HG12 VAL A 35 13.154 14.135 10.540 1.00 33.14 H new ATOM 0 HG13 VAL A 35 14.095 13.930 9.043 1.00 33.14 H new ATOM 0 HG21 VAL A 35 13.300 16.653 7.829 1.00 62.41 H new ATOM 0 HG22 VAL A 35 13.286 15.127 6.914 1.00 62.41 H new ATOM 0 HG23 VAL A 35 11.813 16.121 7.008 1.00 62.41 H new ATOM 532 N VAL A 36 12.788 11.864 7.975 1.00 63.40 N ATOM 533 CA VAL A 36 13.515 10.640 8.294 1.00 12.54 C ATOM 534 C VAL A 36 14.974 10.937 8.620 1.00 1.34 C ATOM 535 O VAL A 36 15.510 10.450 9.616 1.00 12.10 O ATOM 536 CB VAL A 36 13.455 9.632 7.132 1.00 52.24 C ATOM 537 CG1 VAL A 36 13.798 8.233 7.619 1.00 4.15 C ATOM 538 CG2 VAL A 36 12.082 9.655 6.477 1.00 13.32 C ATOM 0 H VAL A 36 12.829 12.135 6.992 1.00 63.40 H new ATOM 0 HA VAL A 36 13.032 10.204 9.168 1.00 12.54 H new ATOM 0 HB VAL A 36 14.194 9.922 6.385 1.00 52.24 H new ATOM 0 HG11 VAL A 36 13.750 7.535 6.783 1.00 4.15 H new ATOM 0 HG12 VAL A 36 14.805 8.230 8.037 1.00 4.15 H new ATOM 0 HG13 VAL A 36 13.085 7.930 8.386 1.00 4.15 H new ATOM 0 HG21 VAL A 36 12.058 8.936 5.658 1.00 13.32 H new ATOM 0 HG22 VAL A 36 11.323 9.391 7.214 1.00 13.32 H new ATOM 0 HG23 VAL A 36 11.880 10.654 6.090 1.00 13.32 H new ATOM 548 N ARG A 37 15.612 11.740 7.775 1.00 1.10 N ATOM 549 CA ARG A 37 17.011 12.102 7.973 1.00 75.22 C ATOM 550 C ARG A 37 17.413 13.245 7.045 1.00 31.33 C ATOM 551 O ARG A 37 16.786 13.468 6.010 1.00 53.12 O ATOM 552 CB ARG A 37 17.912 10.891 7.728 1.00 63.50 C ATOM 553 CG ARG A 37 18.809 10.550 8.907 1.00 11.52 C ATOM 554 CD ARG A 37 19.463 9.189 8.735 1.00 63.30 C ATOM 555 NE ARG A 37 18.936 8.205 9.677 1.00 5.13 N ATOM 556 CZ ARG A 37 19.365 6.950 9.745 1.00 31.43 C ATOM 557 NH1 ARG A 37 20.322 6.527 8.931 1.00 41.21 N ATOM 558 NH2 ARG A 37 18.836 6.114 10.630 1.00 60.21 N ATOM 0 H ARG A 37 15.183 12.152 6.947 1.00 1.10 H new ATOM 0 HA ARG A 37 17.133 12.434 9.004 1.00 75.22 H new ATOM 0 HB2 ARG A 37 17.290 10.027 7.494 1.00 63.50 H new ATOM 0 HB3 ARG A 37 18.533 11.082 6.853 1.00 63.50 H new ATOM 0 HG2 ARG A 37 19.579 11.314 9.012 1.00 11.52 H new ATOM 0 HG3 ARG A 37 18.223 10.560 9.826 1.00 11.52 H new ATOM 0 HD2 ARG A 37 19.304 8.837 7.716 1.00 63.30 H new ATOM 0 HD3 ARG A 37 20.540 9.284 8.875 1.00 63.30 H new ATOM 0 HE ARG A 37 18.198 8.498 10.318 1.00 5.13 H new ATOM 0 HH11 ARG A 37 20.731 7.166 8.250 1.00 41.21 H new ATOM 0 HH12 ARG A 37 20.649 5.562 8.986 1.00 41.21 H new ATOM 0 HH21 ARG A 37 18.100 6.435 11.258 1.00 60.21 H new ATOM 0 HH22 ARG A 37 19.166 5.150 10.682 1.00 60.21 H new ATOM 572 N VAL A 38 18.463 13.966 7.425 1.00 41.15 N ATOM 573 CA VAL A 38 18.950 15.085 6.627 1.00 12.52 C ATOM 574 C VAL A 38 20.448 14.967 6.370 1.00 72.42 C ATOM 575 O VAL A 38 21.240 14.829 7.302 1.00 64.02 O ATOM 576 CB VAL A 38 18.664 16.432 7.317 1.00 10.43 C ATOM 577 CG1 VAL A 38 17.166 16.654 7.456 1.00 15.11 C ATOM 578 CG2 VAL A 38 19.348 16.491 8.675 1.00 71.31 C ATOM 0 H VAL A 38 18.992 13.795 8.280 1.00 41.15 H new ATOM 0 HA VAL A 38 18.418 15.051 5.676 1.00 12.52 H new ATOM 0 HB VAL A 38 19.069 17.231 6.696 1.00 10.43 H new ATOM 0 HG11 VAL A 38 16.984 17.611 7.946 1.00 15.11 H new ATOM 0 HG12 VAL A 38 16.706 16.659 6.468 1.00 15.11 H new ATOM 0 HG13 VAL A 38 16.733 15.852 8.054 1.00 15.11 H new ATOM 0 HG21 VAL A 38 19.135 17.450 9.148 1.00 71.31 H new ATOM 0 HG22 VAL A 38 18.975 15.684 9.306 1.00 71.31 H new ATOM 0 HG23 VAL A 38 20.425 16.382 8.545 1.00 71.31 H new ATOM 588 N LYS A 39 20.830 15.021 5.098 1.00 1.04 N ATOM 589 CA LYS A 39 22.234 14.921 4.716 1.00 13.42 C ATOM 590 C LYS A 39 22.724 16.229 4.102 1.00 25.34 C ATOM 591 O LYS A 39 22.182 16.699 3.102 1.00 30.22 O ATOM 592 CB LYS A 39 22.433 13.773 3.724 1.00 1.41 C ATOM 593 CG LYS A 39 23.809 13.136 3.801 1.00 64.54 C ATOM 594 CD LYS A 39 24.854 13.974 3.083 1.00 15.50 C ATOM 595 CE LYS A 39 26.212 13.290 3.079 1.00 73.24 C ATOM 596 NZ LYS A 39 26.181 12.001 2.333 1.00 32.03 N ATOM 0 H LYS A 39 20.187 15.133 4.314 1.00 1.04 H new ATOM 0 HA LYS A 39 22.817 14.721 5.615 1.00 13.42 H new ATOM 0 HB2 LYS A 39 21.677 13.009 3.908 1.00 1.41 H new ATOM 0 HB3 LYS A 39 22.270 14.145 2.713 1.00 1.41 H new ATOM 0 HG2 LYS A 39 24.096 13.013 4.845 1.00 64.54 H new ATOM 0 HG3 LYS A 39 23.775 12.140 3.360 1.00 64.54 H new ATOM 0 HD2 LYS A 39 24.534 14.155 2.057 1.00 15.50 H new ATOM 0 HD3 LYS A 39 24.937 14.947 3.568 1.00 15.50 H new ATOM 0 HE2 LYS A 39 26.951 13.953 2.629 1.00 73.24 H new ATOM 0 HE3 LYS A 39 26.530 13.108 4.106 1.00 73.24 H new ATOM 0 HZ1 LYS A 39 27.153 11.701 2.118 1.00 32.03 H new ATOM 0 HZ2 LYS A 39 25.715 11.275 2.914 1.00 32.03 H new ATOM 0 HZ3 LYS A 39 25.653 12.126 1.446 1.00 32.03 H new ATOM 610 N VAL A 40 23.755 16.811 4.707 1.00 23.10 N ATOM 611 CA VAL A 40 24.321 18.063 4.218 1.00 31.32 C ATOM 612 C VAL A 40 25.737 17.857 3.692 1.00 52.33 C ATOM 613 O VAL A 40 26.549 17.174 4.315 1.00 31.11 O ATOM 614 CB VAL A 40 24.346 19.136 5.322 1.00 2.24 C ATOM 615 CG1 VAL A 40 24.801 20.473 4.757 1.00 11.22 C ATOM 616 CG2 VAL A 40 22.978 19.261 5.975 1.00 54.44 C ATOM 0 H VAL A 40 24.215 16.436 5.536 1.00 23.10 H new ATOM 0 HA VAL A 40 23.681 18.404 3.405 1.00 31.32 H new ATOM 0 HB VAL A 40 25.061 18.830 6.086 1.00 2.24 H new ATOM 0 HG11 VAL A 40 24.812 21.219 5.552 1.00 11.22 H new ATOM 0 HG12 VAL A 40 25.803 20.370 4.341 1.00 11.22 H new ATOM 0 HG13 VAL A 40 24.114 20.789 3.972 1.00 11.22 H new ATOM 0 HG21 VAL A 40 23.014 20.024 6.753 1.00 54.44 H new ATOM 0 HG22 VAL A 40 22.241 19.544 5.224 1.00 54.44 H new ATOM 0 HG23 VAL A 40 22.697 18.305 6.417 1.00 54.44 H new ATOM 626 N SER A 41 26.026 18.454 2.540 1.00 44.12 N ATOM 627 CA SER A 41 27.344 18.334 1.927 1.00 40.22 C ATOM 628 C SER A 41 28.084 19.668 1.965 1.00 62.22 C ATOM 629 O SER A 41 27.762 20.592 1.217 1.00 72.21 O ATOM 630 CB SER A 41 27.215 17.851 0.481 1.00 21.41 C ATOM 631 OG SER A 41 28.488 17.588 -0.084 1.00 52.53 O ATOM 0 H SER A 41 25.366 19.025 2.013 1.00 44.12 H new ATOM 0 HA SER A 41 27.918 17.603 2.497 1.00 40.22 H new ATOM 0 HB2 SER A 41 26.606 16.948 0.449 1.00 21.41 H new ATOM 0 HB3 SER A 41 26.699 18.605 -0.113 1.00 21.41 H new ATOM 0 HG SER A 41 28.379 17.279 -1.008 1.00 52.53 H new ATOM 637 N LEU A 42 29.078 19.760 2.841 1.00 3.42 N ATOM 638 CA LEU A 42 29.866 20.981 2.978 1.00 20.43 C ATOM 639 C LEU A 42 30.696 21.237 1.724 1.00 15.02 C ATOM 640 O LEU A 42 31.111 22.366 1.463 1.00 24.20 O ATOM 641 CB LEU A 42 30.783 20.885 4.199 1.00 33.32 C ATOM 642 CG LEU A 42 32.179 20.314 3.947 1.00 34.32 C ATOM 643 CD1 LEU A 42 32.087 18.984 3.215 1.00 42.02 C ATOM 644 CD2 LEU A 42 33.025 21.302 3.158 1.00 12.21 C ATOM 0 H LEU A 42 29.358 19.005 3.467 1.00 3.42 H new ATOM 0 HA LEU A 42 29.178 21.815 3.112 1.00 20.43 H new ATOM 0 HB2 LEU A 42 30.892 21.882 4.626 1.00 33.32 H new ATOM 0 HB3 LEU A 42 30.290 20.268 4.951 1.00 33.32 H new ATOM 0 HG LEU A 42 32.660 20.143 4.910 1.00 34.32 H new ATOM 0 HD11 LEU A 42 33.090 18.593 3.044 1.00 42.02 H new ATOM 0 HD12 LEU A 42 31.519 18.276 3.818 1.00 42.02 H new ATOM 0 HD13 LEU A 42 31.586 19.129 2.258 1.00 42.02 H new ATOM 0 HD21 LEU A 42 34.015 20.879 2.988 1.00 12.21 H new ATOM 0 HD22 LEU A 42 32.548 21.505 2.199 1.00 12.21 H new ATOM 0 HD23 LEU A 42 33.119 22.231 3.721 1.00 12.21 H new ATOM 656 N SER A 43 30.931 20.182 0.950 1.00 14.25 N ATOM 657 CA SER A 43 31.712 20.293 -0.276 1.00 33.40 C ATOM 658 C SER A 43 30.909 20.990 -1.370 1.00 43.40 C ATOM 659 O SER A 43 31.465 21.710 -2.199 1.00 14.22 O ATOM 660 CB SER A 43 32.149 18.907 -0.754 1.00 20.43 C ATOM 661 OG SER A 43 33.316 18.478 -0.074 1.00 31.53 O ATOM 0 H SER A 43 30.592 19.241 1.150 1.00 14.25 H new ATOM 0 HA SER A 43 32.597 20.892 -0.061 1.00 33.40 H new ATOM 0 HB2 SER A 43 31.344 18.191 -0.588 1.00 20.43 H new ATOM 0 HB3 SER A 43 32.338 18.932 -1.827 1.00 20.43 H new ATOM 0 HG SER A 43 33.574 17.589 -0.396 1.00 31.53 H new ATOM 667 N ASN A 44 29.598 20.771 -1.365 1.00 64.21 N ATOM 668 CA ASN A 44 28.718 21.377 -2.357 1.00 41.50 C ATOM 669 C ASN A 44 27.956 22.556 -1.759 1.00 51.35 C ATOM 670 O ASN A 44 27.152 23.195 -2.437 1.00 54.04 O ATOM 671 CB ASN A 44 27.732 20.339 -2.897 1.00 44.53 C ATOM 672 CG ASN A 44 27.259 20.667 -4.300 1.00 63.25 C ATOM 673 OD1 ASN A 44 26.000 21.072 -4.421 1.00 62.24 O flip ATOM 674 ND2 ASN A 44 28.017 20.557 -5.264 1.00 5.02 N flip ATOM 0 H ASN A 44 29.122 20.178 -0.685 1.00 64.21 H new ATOM 0 HA ASN A 44 29.334 21.744 -3.178 1.00 41.50 H new ATOM 0 HB2 ASN A 44 28.205 19.357 -2.896 1.00 44.53 H new ATOM 0 HB3 ASN A 44 26.871 20.278 -2.231 1.00 44.53 H new ATOM 0 HD21 ASN A 44 28.977 20.242 -5.125 1.00 5.02 H new ATOM 0 HD22 ASN A 44 27.685 20.781 -6.202 1.00 5.02 H new ATOM 681 N GLN A 45 28.216 22.838 -0.487 1.00 12.02 N ATOM 682 CA GLN A 45 27.554 23.940 0.202 1.00 61.13 C ATOM 683 C GLN A 45 26.039 23.838 0.062 1.00 71.15 C ATOM 684 O GLN A 45 25.357 24.840 -0.150 1.00 44.23 O ATOM 685 CB GLN A 45 28.040 25.280 -0.352 1.00 2.50 C ATOM 686 CG GLN A 45 29.545 25.470 -0.252 1.00 42.13 C ATOM 687 CD GLN A 45 29.980 26.882 -0.595 1.00 35.43 C ATOM 688 OE1 GLN A 45 29.704 27.825 0.147 1.00 4.20 O ATOM 689 NE2 GLN A 45 30.663 27.034 -1.723 1.00 74.22 N ATOM 0 H GLN A 45 28.880 22.319 0.088 1.00 12.02 H new ATOM 0 HA GLN A 45 27.807 23.879 1.260 1.00 61.13 H new ATOM 0 HB2 GLN A 45 27.741 25.362 -1.397 1.00 2.50 H new ATOM 0 HB3 GLN A 45 27.544 26.088 0.186 1.00 2.50 H new ATOM 0 HG2 GLN A 45 29.871 25.229 0.760 1.00 42.13 H new ATOM 0 HG3 GLN A 45 30.041 24.768 -0.922 1.00 42.13 H new ATOM 0 HE21 GLN A 45 30.869 26.224 -2.307 1.00 74.22 H new ATOM 0 HE22 GLN A 45 30.982 27.961 -2.005 1.00 74.22 H new ATOM 698 N GLU A 46 25.519 22.620 0.181 1.00 40.20 N ATOM 699 CA GLU A 46 24.084 22.388 0.066 1.00 0.31 C ATOM 700 C GLU A 46 23.577 21.533 1.223 1.00 32.34 C ATOM 701 O GLU A 46 24.359 20.892 1.924 1.00 31.45 O ATOM 702 CB GLU A 46 23.760 21.708 -1.266 1.00 12.23 C ATOM 703 CG GLU A 46 23.728 20.191 -1.183 1.00 10.44 C ATOM 704 CD GLU A 46 23.885 19.530 -2.538 1.00 21.51 C ATOM 705 OE1 GLU A 46 23.381 20.089 -3.534 1.00 22.10 O ATOM 706 OE2 GLU A 46 24.513 18.452 -2.602 1.00 32.43 O ATOM 0 H GLU A 46 26.070 21.780 0.357 1.00 40.20 H new ATOM 0 HA GLU A 46 23.581 23.354 0.104 1.00 0.31 H new ATOM 0 HB2 GLU A 46 22.793 22.065 -1.621 1.00 12.23 H new ATOM 0 HB3 GLU A 46 24.501 22.007 -2.007 1.00 12.23 H new ATOM 0 HG2 GLU A 46 24.525 19.850 -0.522 1.00 10.44 H new ATOM 0 HG3 GLU A 46 22.786 19.875 -0.736 1.00 10.44 H new ATOM 713 N ALA A 47 22.262 21.529 1.417 1.00 50.11 N ATOM 714 CA ALA A 47 21.649 20.752 2.487 1.00 5.14 C ATOM 715 C ALA A 47 20.490 19.913 1.962 1.00 31.31 C ATOM 716 O ALA A 47 19.574 20.431 1.324 1.00 40.45 O ATOM 717 CB ALA A 47 21.175 21.672 3.602 1.00 11.24 C ATOM 0 H ALA A 47 21.601 22.056 0.846 1.00 50.11 H new ATOM 0 HA ALA A 47 22.402 20.073 2.887 1.00 5.14 H new ATOM 0 HB1 ALA A 47 20.719 21.078 4.394 1.00 11.24 H new ATOM 0 HB2 ALA A 47 22.025 22.223 4.005 1.00 11.24 H new ATOM 0 HB3 ALA A 47 20.441 22.374 3.207 1.00 11.24 H new ATOM 723 N VAL A 48 20.536 18.612 2.234 1.00 14.44 N ATOM 724 CA VAL A 48 19.488 17.701 1.789 1.00 23.24 C ATOM 725 C VAL A 48 18.622 17.246 2.959 1.00 41.23 C ATOM 726 O VAL A 48 19.134 16.860 4.010 1.00 71.22 O ATOM 727 CB VAL A 48 20.081 16.462 1.092 1.00 4.11 C ATOM 728 CG1 VAL A 48 18.999 15.703 0.339 1.00 1.35 C ATOM 729 CG2 VAL A 48 21.209 16.867 0.155 1.00 4.45 C ATOM 0 H VAL A 48 21.287 18.166 2.760 1.00 14.44 H new ATOM 0 HA VAL A 48 18.872 18.250 1.077 1.00 23.24 H new ATOM 0 HB VAL A 48 20.492 15.800 1.854 1.00 4.11 H new ATOM 0 HG11 VAL A 48 19.437 14.831 -0.147 1.00 1.35 H new ATOM 0 HG12 VAL A 48 18.228 15.380 1.038 1.00 1.35 H new ATOM 0 HG13 VAL A 48 18.556 16.354 -0.415 1.00 1.35 H new ATOM 0 HG21 VAL A 48 21.616 15.979 -0.329 1.00 4.45 H new ATOM 0 HG22 VAL A 48 20.825 17.550 -0.603 1.00 4.45 H new ATOM 0 HG23 VAL A 48 21.995 17.363 0.725 1.00 4.45 H new ATOM 739 N ILE A 49 17.308 17.295 2.768 1.00 20.22 N ATOM 740 CA ILE A 49 16.370 16.886 3.807 1.00 45.32 C ATOM 741 C ILE A 49 15.445 15.782 3.308 1.00 33.22 C ATOM 742 O ILE A 49 14.655 15.987 2.386 1.00 33.11 O ATOM 743 CB ILE A 49 15.519 18.073 4.295 1.00 51.01 C ATOM 744 CG1 ILE A 49 16.418 19.185 4.838 1.00 4.12 C ATOM 745 CG2 ILE A 49 14.532 17.615 5.359 1.00 65.02 C ATOM 746 CD1 ILE A 49 16.482 20.402 3.943 1.00 41.54 C ATOM 0 H ILE A 49 16.869 17.614 1.904 1.00 20.22 H new ATOM 0 HA ILE A 49 16.964 16.509 4.639 1.00 45.32 H new ATOM 0 HB ILE A 49 14.955 18.468 3.450 1.00 51.01 H new ATOM 0 HG12 ILE A 49 16.056 19.486 5.821 1.00 4.12 H new ATOM 0 HG13 ILE A 49 17.425 18.792 4.976 1.00 4.12 H new ATOM 0 HG21 ILE A 49 13.938 18.465 5.694 1.00 65.02 H new ATOM 0 HG22 ILE A 49 13.873 16.854 4.941 1.00 65.02 H new ATOM 0 HG23 ILE A 49 15.077 17.197 6.205 1.00 65.02 H new ATOM 0 HD11 ILE A 49 17.137 21.149 4.391 1.00 41.54 H new ATOM 0 HD12 ILE A 49 16.873 20.115 2.967 1.00 41.54 H new ATOM 0 HD13 ILE A 49 15.482 20.820 3.825 1.00 41.54 H new ATOM 758 N THR A 50 15.546 14.609 3.925 1.00 20.44 N ATOM 759 CA THR A 50 14.718 13.471 3.546 1.00 51.15 C ATOM 760 C THR A 50 13.489 13.363 4.440 1.00 35.23 C ATOM 761 O THR A 50 13.604 13.277 5.663 1.00 24.21 O ATOM 762 CB THR A 50 15.509 12.151 3.617 1.00 0.44 C ATOM 763 OG1 THR A 50 16.712 12.259 2.848 1.00 73.43 O ATOM 764 CG2 THR A 50 14.673 10.990 3.101 1.00 15.33 C ATOM 0 H THR A 50 16.194 14.422 4.690 1.00 20.44 H new ATOM 0 HA THR A 50 14.401 13.640 2.517 1.00 51.15 H new ATOM 0 HB THR A 50 15.761 11.960 4.660 1.00 0.44 H new ATOM 0 HG1 THR A 50 17.210 11.417 2.900 1.00 73.43 H new ATOM 0 HG21 THR A 50 15.253 10.069 3.161 1.00 15.33 H new ATOM 0 HG22 THR A 50 13.773 10.892 3.708 1.00 15.33 H new ATOM 0 HG23 THR A 50 14.393 11.176 2.064 1.00 15.33 H new ATOM 772 N TYR A 51 12.312 13.367 3.824 1.00 71.11 N ATOM 773 CA TYR A 51 11.060 13.271 4.566 1.00 63.35 C ATOM 774 C TYR A 51 10.113 12.272 3.908 1.00 54.33 C ATOM 775 O TYR A 51 10.401 11.741 2.836 1.00 54.44 O ATOM 776 CB TYR A 51 10.390 14.643 4.657 1.00 64.24 C ATOM 777 CG TYR A 51 9.535 14.980 3.456 1.00 31.14 C ATOM 778 CD1 TYR A 51 10.087 15.056 2.184 1.00 63.22 C ATOM 779 CD2 TYR A 51 8.174 15.221 3.595 1.00 55.50 C ATOM 780 CE1 TYR A 51 9.309 15.364 1.085 1.00 45.23 C ATOM 781 CE2 TYR A 51 7.388 15.529 2.501 1.00 13.12 C ATOM 782 CZ TYR A 51 7.960 15.600 1.248 1.00 23.24 C ATOM 783 OH TYR A 51 7.182 15.906 0.156 1.00 72.12 O ATOM 0 H TYR A 51 12.199 13.436 2.813 1.00 71.11 H new ATOM 0 HA TYR A 51 11.289 12.919 5.572 1.00 63.35 H new ATOM 0 HB2 TYR A 51 9.772 14.677 5.554 1.00 64.24 H new ATOM 0 HB3 TYR A 51 11.159 15.407 4.771 1.00 64.24 H new ATOM 0 HD1 TYR A 51 11.143 14.871 2.052 1.00 63.22 H new ATOM 0 HD2 TYR A 51 7.723 15.167 4.575 1.00 55.50 H new ATOM 0 HE1 TYR A 51 9.755 15.420 0.103 1.00 45.23 H new ATOM 0 HE2 TYR A 51 6.331 15.713 2.626 1.00 13.12 H new ATOM 0 HH TYR A 51 6.388 15.331 0.148 1.00 72.12 H new ATOM 793 N GLN A 52 8.981 12.023 4.559 1.00 50.31 N ATOM 794 CA GLN A 52 7.990 11.089 4.038 1.00 62.11 C ATOM 795 C GLN A 52 6.640 11.774 3.852 1.00 4.15 C ATOM 796 O GLN A 52 6.174 12.523 4.711 1.00 34.33 O ATOM 797 CB GLN A 52 7.843 9.892 4.979 1.00 71.23 C ATOM 798 CG GLN A 52 7.535 8.588 4.261 1.00 70.14 C ATOM 799 CD GLN A 52 7.959 7.369 5.056 1.00 4.21 C ATOM 800 OE1 GLN A 52 9.083 7.300 5.555 1.00 31.23 O ATOM 801 NE2 GLN A 52 7.061 6.399 5.179 1.00 54.43 N ATOM 0 H GLN A 52 8.728 12.455 5.448 1.00 50.31 H new ATOM 0 HA GLN A 52 8.335 10.738 3.065 1.00 62.11 H new ATOM 0 HB2 GLN A 52 8.764 9.774 5.550 1.00 71.23 H new ATOM 0 HB3 GLN A 52 7.048 10.099 5.696 1.00 71.23 H new ATOM 0 HG2 GLN A 52 6.465 8.532 4.061 1.00 70.14 H new ATOM 0 HG3 GLN A 52 8.041 8.581 3.296 1.00 70.14 H new ATOM 0 HE21 GLN A 52 6.141 6.498 4.749 1.00 54.43 H new ATOM 0 HE22 GLN A 52 7.291 5.555 5.703 1.00 54.43 H new ATOM 810 N PRO A 53 5.997 11.514 2.705 1.00 51.03 N ATOM 811 CA PRO A 53 4.691 12.096 2.380 1.00 63.03 C ATOM 812 C PRO A 53 3.573 11.532 3.249 1.00 74.42 C ATOM 813 O PRO A 53 2.532 12.165 3.427 1.00 2.53 O ATOM 814 CB PRO A 53 4.482 11.702 0.916 1.00 73.44 C ATOM 815 CG PRO A 53 5.302 10.472 0.733 1.00 21.54 C ATOM 816 CD PRO A 53 6.494 10.631 1.636 1.00 41.40 C ATOM 0 HA PRO A 53 4.669 13.172 2.553 1.00 63.03 H new ATOM 0 HB2 PRO A 53 3.430 11.511 0.704 1.00 73.44 H new ATOM 0 HB3 PRO A 53 4.804 12.496 0.243 1.00 73.44 H new ATOM 0 HG2 PRO A 53 4.732 9.580 0.993 1.00 21.54 H new ATOM 0 HG3 PRO A 53 5.612 10.360 -0.306 1.00 21.54 H new ATOM 0 HD2 PRO A 53 6.830 9.672 2.031 1.00 41.40 H new ATOM 0 HD3 PRO A 53 7.340 11.073 1.110 1.00 41.40 H new ATOM 824 N TYR A 54 3.793 10.338 3.787 1.00 23.43 N ATOM 825 CA TYR A 54 2.803 9.687 4.637 1.00 55.25 C ATOM 826 C TYR A 54 2.847 10.249 6.054 1.00 1.12 C ATOM 827 O TYR A 54 1.930 10.036 6.848 1.00 12.54 O ATOM 828 CB TYR A 54 3.039 8.176 4.667 1.00 3.31 C ATOM 829 CG TYR A 54 2.368 7.482 5.830 1.00 33.40 C ATOM 830 CD1 TYR A 54 3.000 7.380 7.063 1.00 1.52 C ATOM 831 CD2 TYR A 54 1.102 6.925 5.696 1.00 53.53 C ATOM 832 CE1 TYR A 54 2.391 6.746 8.128 1.00 12.05 C ATOM 833 CE2 TYR A 54 0.484 6.291 6.756 1.00 62.42 C ATOM 834 CZ TYR A 54 1.133 6.203 7.970 1.00 53.20 C ATOM 835 OH TYR A 54 0.522 5.570 9.028 1.00 14.30 O ATOM 0 H TYR A 54 4.649 9.801 3.650 1.00 23.43 H new ATOM 0 HA TYR A 54 1.816 9.885 4.218 1.00 55.25 H new ATOM 0 HB2 TYR A 54 2.675 7.741 3.736 1.00 3.31 H new ATOM 0 HB3 TYR A 54 4.111 7.985 4.710 1.00 3.31 H new ATOM 0 HD1 TYR A 54 3.985 7.804 7.191 1.00 1.52 H new ATOM 0 HD2 TYR A 54 0.592 6.989 4.746 1.00 53.53 H new ATOM 0 HE1 TYR A 54 2.897 6.676 9.080 1.00 12.05 H new ATOM 0 HE2 TYR A 54 -0.502 5.867 6.635 1.00 62.42 H new ATOM 0 HH TYR A 54 -0.360 5.245 8.750 1.00 14.30 H new ATOM 845 N LEU A 55 3.920 10.968 6.365 1.00 61.10 N ATOM 846 CA LEU A 55 4.086 11.563 7.687 1.00 61.53 C ATOM 847 C LEU A 55 3.920 13.078 7.627 1.00 21.41 C ATOM 848 O LEU A 55 2.936 13.624 8.127 1.00 4.10 O ATOM 849 CB LEU A 55 5.461 11.211 8.257 1.00 64.23 C ATOM 850 CG LEU A 55 5.872 9.741 8.161 1.00 34.13 C ATOM 851 CD1 LEU A 55 7.385 9.604 8.220 1.00 41.13 C ATOM 852 CD2 LEU A 55 5.218 8.932 9.272 1.00 71.41 C ATOM 0 H LEU A 55 4.688 11.153 5.720 1.00 61.10 H new ATOM 0 HA LEU A 55 3.314 11.157 8.341 1.00 61.53 H new ATOM 0 HB2 LEU A 55 6.210 11.811 7.741 1.00 64.23 H new ATOM 0 HB3 LEU A 55 5.483 11.506 9.306 1.00 64.23 H new ATOM 0 HG LEU A 55 5.530 9.350 7.203 1.00 34.13 H new ATOM 0 HD11 LEU A 55 7.658 8.551 8.150 1.00 41.13 H new ATOM 0 HD12 LEU A 55 7.832 10.151 7.390 1.00 41.13 H new ATOM 0 HD13 LEU A 55 7.751 10.012 9.162 1.00 41.13 H new ATOM 0 HD21 LEU A 55 5.521 7.888 9.189 1.00 71.41 H new ATOM 0 HD22 LEU A 55 5.530 9.324 10.240 1.00 71.41 H new ATOM 0 HD23 LEU A 55 4.134 9.003 9.184 1.00 71.41 H new ATOM 864 N ILE A 56 4.887 13.750 7.011 1.00 74.30 N ATOM 865 CA ILE A 56 4.845 15.201 6.883 1.00 4.11 C ATOM 866 C ILE A 56 4.932 15.627 5.421 1.00 20.24 C ATOM 867 O ILE A 56 5.481 14.908 4.587 1.00 22.44 O ATOM 868 CB ILE A 56 5.990 15.868 7.669 1.00 15.21 C ATOM 869 CG1 ILE A 56 5.839 17.391 7.638 1.00 32.52 C ATOM 870 CG2 ILE A 56 7.337 15.452 7.098 1.00 1.24 C ATOM 871 CD1 ILE A 56 6.874 18.117 8.468 1.00 42.22 C ATOM 0 H ILE A 56 5.708 13.313 6.593 1.00 74.30 H new ATOM 0 HA ILE A 56 3.891 15.527 7.298 1.00 4.11 H new ATOM 0 HB ILE A 56 5.940 15.538 8.706 1.00 15.21 H new ATOM 0 HG12 ILE A 56 5.907 17.734 6.606 1.00 32.52 H new ATOM 0 HG13 ILE A 56 4.845 17.657 7.997 1.00 32.52 H new ATOM 0 HG21 ILE A 56 8.136 15.931 7.664 1.00 1.24 H new ATOM 0 HG22 ILE A 56 7.443 14.369 7.167 1.00 1.24 H new ATOM 0 HG23 ILE A 56 7.399 15.757 6.053 1.00 1.24 H new ATOM 0 HD11 ILE A 56 6.707 19.192 8.400 1.00 42.22 H new ATOM 0 HD12 ILE A 56 6.792 17.802 9.508 1.00 42.22 H new ATOM 0 HD13 ILE A 56 7.871 17.881 8.095 1.00 42.22 H new ATOM 883 N GLN A 57 4.388 16.801 5.120 1.00 54.15 N ATOM 884 CA GLN A 57 4.405 17.323 3.758 1.00 13.12 C ATOM 885 C GLN A 57 5.717 18.043 3.468 1.00 42.52 C ATOM 886 O GLN A 57 6.503 18.340 4.368 1.00 41.01 O ATOM 887 CB GLN A 57 3.228 18.275 3.540 1.00 55.23 C ATOM 888 CG GLN A 57 2.077 17.652 2.765 1.00 1.52 C ATOM 889 CD GLN A 57 1.024 18.668 2.367 1.00 4.00 C ATOM 890 OE1 GLN A 57 0.637 18.753 1.201 1.00 10.23 O ATOM 891 NE2 GLN A 57 0.555 19.445 3.336 1.00 53.21 N ATOM 0 H GLN A 57 3.930 17.409 5.800 1.00 54.15 H new ATOM 0 HA GLN A 57 4.314 16.481 3.072 1.00 13.12 H new ATOM 0 HB2 GLN A 57 2.861 18.614 4.509 1.00 55.23 H new ATOM 0 HB3 GLN A 57 3.579 19.158 3.006 1.00 55.23 H new ATOM 0 HG2 GLN A 57 2.467 17.168 1.869 1.00 1.52 H new ATOM 0 HG3 GLN A 57 1.614 16.874 3.372 1.00 1.52 H new ATOM 0 HE21 GLN A 57 0.905 19.340 4.288 1.00 53.21 H new ATOM 0 HE22 GLN A 57 -0.155 20.147 3.128 1.00 53.21 H new ATOM 900 N PRO A 58 5.962 18.332 2.181 1.00 3.21 N ATOM 901 CA PRO A 58 7.179 19.022 1.742 1.00 23.53 C ATOM 902 C PRO A 58 7.207 20.483 2.177 1.00 34.21 C ATOM 903 O PRO A 58 8.223 20.975 2.666 1.00 41.04 O ATOM 904 CB PRO A 58 7.115 18.919 0.216 1.00 33.24 C ATOM 905 CG PRO A 58 5.664 18.776 -0.093 1.00 3.44 C ATOM 906 CD PRO A 58 5.070 18.008 1.055 1.00 12.44 C ATOM 0 HA PRO A 58 8.076 18.580 2.175 1.00 23.53 H new ATOM 0 HB2 PRO A 58 7.535 19.806 -0.259 1.00 33.24 H new ATOM 0 HB3 PRO A 58 7.684 18.063 -0.147 1.00 33.24 H new ATOM 0 HG2 PRO A 58 5.189 19.752 -0.197 1.00 3.44 H new ATOM 0 HG3 PRO A 58 5.516 18.247 -1.035 1.00 3.44 H new ATOM 0 HD2 PRO A 58 4.043 18.314 1.255 1.00 12.44 H new ATOM 0 HD3 PRO A 58 5.050 16.937 0.854 1.00 12.44 H new ATOM 914 N GLU A 59 6.083 21.170 1.996 1.00 3.45 N ATOM 915 CA GLU A 59 5.980 22.576 2.370 1.00 3.15 C ATOM 916 C GLU A 59 6.191 22.757 3.871 1.00 34.41 C ATOM 917 O GLU A 59 6.786 23.740 4.311 1.00 0.14 O ATOM 918 CB GLU A 59 4.615 23.136 1.965 1.00 44.13 C ATOM 919 CG GLU A 59 4.691 24.498 1.295 1.00 70.33 C ATOM 920 CD GLU A 59 3.617 25.449 1.784 1.00 12.35 C ATOM 921 OE1 GLU A 59 2.426 25.076 1.737 1.00 2.12 O ATOM 922 OE2 GLU A 59 3.968 26.568 2.215 1.00 34.25 O ATOM 0 H GLU A 59 5.232 20.777 1.593 1.00 3.45 H new ATOM 0 HA GLU A 59 6.761 23.124 1.842 1.00 3.15 H new ATOM 0 HB2 GLU A 59 4.130 22.434 1.287 1.00 44.13 H new ATOM 0 HB3 GLU A 59 3.985 23.211 2.851 1.00 44.13 H new ATOM 0 HG2 GLU A 59 5.671 24.936 1.481 1.00 70.33 H new ATOM 0 HG3 GLU A 59 4.597 24.374 0.216 1.00 70.33 H new ATOM 929 N ASP A 60 5.697 21.801 4.651 1.00 62.23 N ATOM 930 CA ASP A 60 5.831 21.853 6.102 1.00 72.11 C ATOM 931 C ASP A 60 7.287 21.673 6.520 1.00 34.34 C ATOM 932 O ASP A 60 7.779 22.369 7.409 1.00 42.52 O ATOM 933 CB ASP A 60 4.963 20.776 6.754 1.00 34.23 C ATOM 934 CG ASP A 60 3.929 21.358 7.699 1.00 45.44 C ATOM 935 OD1 ASP A 60 2.900 21.870 7.210 1.00 61.11 O ATOM 936 OD2 ASP A 60 4.150 21.302 8.926 1.00 11.03 O ATOM 0 H ASP A 60 5.200 20.981 4.302 1.00 62.23 H new ATOM 0 HA ASP A 60 5.494 22.833 6.439 1.00 72.11 H new ATOM 0 HB2 ASP A 60 4.458 20.201 5.978 1.00 34.23 H new ATOM 0 HB3 ASP A 60 5.601 20.082 7.301 1.00 34.23 H new ATOM 941 N LEU A 61 7.970 20.733 5.876 1.00 1.40 N ATOM 942 CA LEU A 61 9.370 20.460 6.182 1.00 41.43 C ATOM 943 C LEU A 61 10.255 21.636 5.780 1.00 54.31 C ATOM 944 O LEU A 61 11.326 21.843 6.350 1.00 40.11 O ATOM 945 CB LEU A 61 9.831 19.191 5.463 1.00 45.42 C ATOM 946 CG LEU A 61 10.561 19.400 4.135 1.00 23.34 C ATOM 947 CD1 LEU A 61 12.047 19.625 4.373 1.00 55.15 C ATOM 948 CD2 LEU A 61 10.341 18.209 3.213 1.00 2.33 C ATOM 0 H LEU A 61 7.577 20.147 5.139 1.00 1.40 H new ATOM 0 HA LEU A 61 9.459 20.314 7.258 1.00 41.43 H new ATOM 0 HB2 LEU A 61 10.488 18.636 6.133 1.00 45.42 H new ATOM 0 HB3 LEU A 61 8.959 18.563 5.280 1.00 45.42 H new ATOM 0 HG LEU A 61 10.152 20.288 3.653 1.00 23.34 H new ATOM 0 HD11 LEU A 61 12.550 19.772 3.417 1.00 55.15 H new ATOM 0 HD12 LEU A 61 12.186 20.509 4.996 1.00 55.15 H new ATOM 0 HD13 LEU A 61 12.471 18.756 4.876 1.00 55.15 H new ATOM 0 HD21 LEU A 61 10.867 18.375 2.273 1.00 2.33 H new ATOM 0 HD22 LEU A 61 10.723 17.305 3.688 1.00 2.33 H new ATOM 0 HD23 LEU A 61 9.275 18.093 3.017 1.00 2.33 H new ATOM 960 N ARG A 62 9.798 22.405 4.796 1.00 32.35 N ATOM 961 CA ARG A 62 10.547 23.561 4.319 1.00 21.32 C ATOM 962 C ARG A 62 10.735 24.585 5.434 1.00 13.14 C ATOM 963 O ARG A 62 11.816 25.151 5.596 1.00 62.13 O ATOM 964 CB ARG A 62 9.828 24.207 3.134 1.00 40.32 C ATOM 965 CG ARG A 62 10.410 25.552 2.728 1.00 32.42 C ATOM 966 CD ARG A 62 9.982 25.942 1.322 1.00 4.10 C ATOM 967 NE ARG A 62 8.728 26.689 1.319 1.00 13.51 N ATOM 968 CZ ARG A 62 7.963 26.838 0.243 1.00 43.01 C ATOM 969 NH1 ARG A 62 8.324 26.293 -0.911 1.00 12.13 N ATOM 970 NH2 ARG A 62 6.835 27.532 0.320 1.00 42.54 N ATOM 0 H ARG A 62 8.913 22.248 4.314 1.00 32.35 H new ATOM 0 HA ARG A 62 11.530 23.218 3.996 1.00 21.32 H new ATOM 0 HB2 ARG A 62 9.871 23.530 2.281 1.00 40.32 H new ATOM 0 HB3 ARG A 62 8.775 24.337 3.386 1.00 40.32 H new ATOM 0 HG2 ARG A 62 10.087 26.317 3.433 1.00 32.42 H new ATOM 0 HG3 ARG A 62 11.498 25.510 2.780 1.00 32.42 H new ATOM 0 HD2 ARG A 62 10.764 26.544 0.859 1.00 4.10 H new ATOM 0 HD3 ARG A 62 9.870 25.044 0.715 1.00 4.10 H new ATOM 0 HE ARG A 62 8.422 27.120 2.191 1.00 13.51 H new ATOM 0 HH11 ARG A 62 9.190 25.758 -0.974 1.00 12.13 H new ATOM 0 HH12 ARG A 62 7.735 26.409 -1.736 1.00 12.13 H new ATOM 0 HH21 ARG A 62 6.554 27.952 1.206 1.00 42.54 H new ATOM 0 HH22 ARG A 62 6.249 27.646 -0.507 1.00 42.54 H new ATOM 984 N ASP A 63 9.675 24.819 6.200 1.00 32.33 N ATOM 985 CA ASP A 63 9.722 25.775 7.301 1.00 65.52 C ATOM 986 C ASP A 63 10.668 25.294 8.397 1.00 2.22 C ATOM 987 O ASP A 63 11.256 26.099 9.121 1.00 62.42 O ATOM 988 CB ASP A 63 8.322 25.992 7.877 1.00 63.32 C ATOM 989 CG ASP A 63 8.270 27.153 8.850 1.00 44.12 C ATOM 990 OD1 ASP A 63 8.617 26.952 10.032 1.00 30.33 O ATOM 991 OD2 ASP A 63 7.882 28.263 8.429 1.00 3.31 O ATOM 0 H ASP A 63 8.772 24.360 6.079 1.00 32.33 H new ATOM 0 HA ASP A 63 10.096 26.722 6.912 1.00 65.52 H new ATOM 0 HB2 ASP A 63 7.621 26.173 7.062 1.00 63.32 H new ATOM 0 HB3 ASP A 63 7.995 25.083 8.382 1.00 63.32 H new ATOM 996 N HIS A 64 10.809 23.978 8.515 1.00 22.31 N ATOM 997 CA HIS A 64 11.683 23.390 9.524 1.00 23.21 C ATOM 998 C HIS A 64 13.147 23.693 9.218 1.00 10.33 C ATOM 999 O HIS A 64 13.939 23.959 10.123 1.00 54.42 O ATOM 1000 CB HIS A 64 11.468 21.878 9.597 1.00 24.21 C ATOM 1001 CG HIS A 64 12.635 21.134 10.171 1.00 71.02 C ATOM 1002 ND1 HIS A 64 13.286 21.527 11.321 1.00 33.33 N ATOM 1003 CD2 HIS A 64 13.266 20.014 9.747 1.00 51.11 C ATOM 1004 CE1 HIS A 64 14.268 20.682 11.579 1.00 32.42 C ATOM 1005 NE2 HIS A 64 14.277 19.754 10.639 1.00 31.10 N ATOM 0 H HIS A 64 10.329 23.298 7.925 1.00 22.31 H new ATOM 0 HA HIS A 64 11.432 23.832 10.488 1.00 23.21 H new ATOM 0 HB2 HIS A 64 10.584 21.674 10.202 1.00 24.21 H new ATOM 0 HB3 HIS A 64 11.263 21.500 8.595 1.00 24.21 H new ATOM 0 HD2 HIS A 64 13.020 19.433 8.870 1.00 51.11 H new ATOM 0 HE1 HIS A 64 14.948 20.740 12.416 1.00 32.42 H new ATOM 0 HE2 HIS A 64 14.929 18.971 10.585 1.00 31.10 H new ATOM 1013 N VAL A 65 13.500 23.651 7.937 1.00 22.35 N ATOM 1014 CA VAL A 65 14.868 23.921 7.512 1.00 3.33 C ATOM 1015 C VAL A 65 15.296 25.331 7.903 1.00 44.41 C ATOM 1016 O VAL A 65 16.379 25.533 8.451 1.00 21.30 O ATOM 1017 CB VAL A 65 15.027 23.752 5.990 1.00 72.24 C ATOM 1018 CG1 VAL A 65 16.472 23.982 5.574 1.00 13.20 C ATOM 1019 CG2 VAL A 65 14.552 22.373 5.555 1.00 13.52 C ATOM 0 H VAL A 65 12.857 23.433 7.176 1.00 22.35 H new ATOM 0 HA VAL A 65 15.506 23.197 8.019 1.00 3.33 H new ATOM 0 HB VAL A 65 14.408 24.499 5.493 1.00 72.24 H new ATOM 0 HG11 VAL A 65 16.564 23.858 4.495 1.00 13.20 H new ATOM 0 HG12 VAL A 65 16.774 24.992 5.850 1.00 13.20 H new ATOM 0 HG13 VAL A 65 17.115 23.261 6.078 1.00 13.20 H new ATOM 0 HG21 VAL A 65 14.671 22.271 4.476 1.00 13.52 H new ATOM 0 HG22 VAL A 65 15.143 21.609 6.060 1.00 13.52 H new ATOM 0 HG23 VAL A 65 13.501 22.251 5.817 1.00 13.52 H new ATOM 1029 N ASN A 66 14.438 26.305 7.617 1.00 40.11 N ATOM 1030 CA ASN A 66 14.727 27.698 7.938 1.00 23.14 C ATOM 1031 C ASN A 66 14.768 27.911 9.449 1.00 73.54 C ATOM 1032 O ASN A 66 15.452 28.807 9.941 1.00 1.45 O ATOM 1033 CB ASN A 66 13.677 28.617 7.311 1.00 62.44 C ATOM 1034 CG ASN A 66 14.204 29.349 6.092 1.00 62.35 C ATOM 1035 OD1 ASN A 66 15.051 28.833 5.362 1.00 62.11 O ATOM 1036 ND2 ASN A 66 13.704 30.558 5.866 1.00 71.14 N ATOM 0 H ASN A 66 13.537 26.155 7.163 1.00 40.11 H new ATOM 0 HA ASN A 66 15.706 27.943 7.527 1.00 23.14 H new ATOM 0 HB2 ASN A 66 12.804 28.028 7.029 1.00 62.44 H new ATOM 0 HB3 ASN A 66 13.345 29.344 8.052 1.00 62.44 H new ATOM 0 HD21 ASN A 66 14.020 31.098 5.061 1.00 71.14 H new ATOM 0 HD22 ASN A 66 13.004 30.946 6.498 1.00 71.14 H new ATOM 1043 N ASP A 67 14.031 27.080 10.177 1.00 34.43 N ATOM 1044 CA ASP A 67 13.983 27.175 11.632 1.00 60.13 C ATOM 1045 C ASP A 67 15.381 27.051 12.230 1.00 13.34 C ATOM 1046 O ASP A 67 15.636 27.525 13.337 1.00 23.53 O ATOM 1047 CB ASP A 67 13.071 26.089 12.206 1.00 40.44 C ATOM 1048 CG ASP A 67 12.494 26.472 13.554 1.00 30.45 C ATOM 1049 OD1 ASP A 67 12.834 27.563 14.057 1.00 23.32 O ATOM 1050 OD2 ASP A 67 11.703 25.679 14.108 1.00 53.32 O ATOM 0 H ASP A 67 13.458 26.333 9.784 1.00 34.43 H new ATOM 0 HA ASP A 67 13.580 28.153 11.895 1.00 60.13 H new ATOM 0 HB2 ASP A 67 12.257 25.895 11.507 1.00 40.44 H new ATOM 0 HB3 ASP A 67 13.634 25.161 12.305 1.00 40.44 H new ATOM 1055 N MET A 68 16.281 26.411 11.491 1.00 10.34 N ATOM 1056 CA MET A 68 17.653 26.226 11.950 1.00 71.22 C ATOM 1057 C MET A 68 18.402 27.555 11.977 1.00 75.54 C ATOM 1058 O MET A 68 19.483 27.657 12.553 1.00 24.12 O ATOM 1059 CB MET A 68 18.385 25.232 11.046 1.00 44.42 C ATOM 1060 CG MET A 68 17.912 23.797 11.211 1.00 41.42 C ATOM 1061 SD MET A 68 18.996 22.827 12.276 1.00 60.33 S ATOM 1062 CE MET A 68 19.290 23.987 13.608 1.00 53.20 C ATOM 0 H MET A 68 16.085 26.012 10.573 1.00 10.34 H new ATOM 0 HA MET A 68 17.620 25.828 12.964 1.00 71.22 H new ATOM 0 HB2 MET A 68 18.252 25.532 10.007 1.00 44.42 H new ATOM 0 HB3 MET A 68 19.453 25.280 11.257 1.00 44.42 H new ATOM 0 HG2 MET A 68 16.905 23.796 11.627 1.00 41.42 H new ATOM 0 HG3 MET A 68 17.853 23.323 10.231 1.00 41.42 H new ATOM 0 HE1 MET A 68 19.946 23.531 14.349 1.00 53.20 H new ATOM 0 HE2 MET A 68 19.761 24.886 13.210 1.00 53.20 H new ATOM 0 HE3 MET A 68 18.342 24.251 14.076 1.00 53.20 H new ATOM 1072 N GLY A 69 17.818 28.571 11.348 1.00 31.41 N ATOM 1073 CA GLY A 69 18.445 29.879 11.312 1.00 53.01 C ATOM 1074 C GLY A 69 19.389 30.037 10.137 1.00 52.24 C ATOM 1075 O GLY A 69 20.180 30.979 10.089 1.00 2.21 O ATOM 0 H GLY A 69 16.923 28.511 10.863 1.00 31.41 H new ATOM 0 HA2 GLY A 69 17.673 30.647 11.260 1.00 53.01 H new ATOM 0 HA3 GLY A 69 18.994 30.041 12.240 1.00 53.01 H new ATOM 1079 N PHE A 70 19.308 29.112 9.186 1.00 54.53 N ATOM 1080 CA PHE A 70 20.164 29.152 8.006 1.00 74.12 C ATOM 1081 C PHE A 70 19.481 29.899 6.864 1.00 44.14 C ATOM 1082 O PHE A 70 18.347 30.356 6.998 1.00 73.31 O ATOM 1083 CB PHE A 70 20.520 27.732 7.560 1.00 0.15 C ATOM 1084 CG PHE A 70 21.399 27.001 8.535 1.00 53.11 C ATOM 1085 CD1 PHE A 70 22.682 27.450 8.802 1.00 21.42 C ATOM 1086 CD2 PHE A 70 20.941 25.866 9.184 1.00 61.31 C ATOM 1087 CE1 PHE A 70 23.493 26.778 9.698 1.00 52.22 C ATOM 1088 CE2 PHE A 70 21.747 25.190 10.081 1.00 42.31 C ATOM 1089 CZ PHE A 70 23.024 25.648 10.339 1.00 64.02 C ATOM 0 H PHE A 70 18.659 28.326 9.209 1.00 54.53 H new ATOM 0 HA PHE A 70 21.079 29.683 8.269 1.00 74.12 H new ATOM 0 HB2 PHE A 70 19.601 27.164 7.415 1.00 0.15 H new ATOM 0 HB3 PHE A 70 21.022 27.778 6.594 1.00 0.15 H new ATOM 0 HD1 PHE A 70 23.053 28.334 8.305 1.00 21.42 H new ATOM 0 HD2 PHE A 70 19.942 25.505 8.987 1.00 61.31 H new ATOM 0 HE1 PHE A 70 24.492 27.136 9.896 1.00 52.22 H new ATOM 0 HE2 PHE A 70 21.379 24.305 10.579 1.00 42.31 H new ATOM 0 HZ PHE A 70 23.655 25.123 11.041 1.00 64.02 H new ATOM 1099 N GLU A 71 20.183 30.020 5.741 1.00 72.53 N ATOM 1100 CA GLU A 71 19.645 30.712 4.576 1.00 43.53 C ATOM 1101 C GLU A 71 19.200 29.717 3.508 1.00 3.20 C ATOM 1102 O GLU A 71 18.785 30.106 2.417 1.00 63.34 O ATOM 1103 CB GLU A 71 20.691 31.667 3.995 1.00 72.21 C ATOM 1104 CG GLU A 71 20.111 32.988 3.519 1.00 60.05 C ATOM 1105 CD GLU A 71 21.129 33.842 2.787 1.00 75.42 C ATOM 1106 OE1 GLU A 71 22.032 34.390 3.452 1.00 54.21 O ATOM 1107 OE2 GLU A 71 21.021 33.960 1.548 1.00 2.41 O ATOM 0 H GLU A 71 21.124 29.648 5.614 1.00 72.53 H new ATOM 0 HA GLU A 71 18.776 31.287 4.896 1.00 43.53 H new ATOM 0 HB2 GLU A 71 21.450 31.865 4.752 1.00 72.21 H new ATOM 0 HB3 GLU A 71 21.193 31.178 3.160 1.00 72.21 H new ATOM 0 HG2 GLU A 71 19.265 32.793 2.860 1.00 60.05 H new ATOM 0 HG3 GLU A 71 19.727 33.542 4.376 1.00 60.05 H new ATOM 1114 N ALA A 72 19.291 28.431 3.832 1.00 51.44 N ATOM 1115 CA ALA A 72 18.897 27.380 2.902 1.00 12.11 C ATOM 1116 C ALA A 72 17.578 27.720 2.216 1.00 33.34 C ATOM 1117 O ALA A 72 16.641 28.198 2.855 1.00 73.12 O ATOM 1118 CB ALA A 72 18.789 26.047 3.628 1.00 52.13 C ATOM 0 H ALA A 72 19.634 28.092 4.731 1.00 51.44 H new ATOM 0 HA ALA A 72 19.666 27.301 2.133 1.00 12.11 H new ATOM 0 HB1 ALA A 72 18.494 25.271 2.922 1.00 52.13 H new ATOM 0 HB2 ALA A 72 19.754 25.792 4.065 1.00 52.13 H new ATOM 0 HB3 ALA A 72 18.041 26.122 4.418 1.00 52.13 H new ATOM 1124 N ALA A 73 17.512 27.470 0.913 1.00 64.03 N ATOM 1125 CA ALA A 73 16.307 27.748 0.141 1.00 5.21 C ATOM 1126 C ALA A 73 16.010 26.618 -0.838 1.00 54.03 C ATOM 1127 O ALA A 73 16.915 25.904 -1.270 1.00 50.04 O ATOM 1128 CB ALA A 73 16.449 29.069 -0.601 1.00 63.22 C ATOM 0 H ALA A 73 18.279 27.075 0.369 1.00 64.03 H new ATOM 0 HA ALA A 73 15.469 27.822 0.835 1.00 5.21 H new ATOM 0 HB1 ALA A 73 15.542 29.264 -1.173 1.00 63.22 H new ATOM 0 HB2 ALA A 73 16.606 29.874 0.117 1.00 63.22 H new ATOM 0 HB3 ALA A 73 17.301 29.016 -1.278 1.00 63.22 H new