USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=11 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 Set 1.1: A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -2.67 K(o=-2.7,f=-4.4!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl -173:sc= -1.13 (180deg=-1.16) USER MOD Single : A 21 CYS SG : rot 170:sc= 0 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 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.0253 K(o=-0.025,f=-1.2) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.793 USER MOD Single : A 51 TYR OH : rot 125:sc= -1.6 USER MOD Single : A 52 GLN : amide:sc= -4.7! C(o=-4.7!,f=-8.5!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.0925 X(o=-0.092,f=0) USER MOD Single : A 66 ASN : amide:sc= -0.377 X(o=-0.38,f=-0.11) USER MOD Single : A 68 MET CE :methyl 155:sc= -1.88 (180deg=-4.35!) USER MOD ----------------------------------------------------------------- ATOM 69 N GLU A 6 8.082 7.649 0.514 1.00 22.43 N ATOM 70 CA GLU A 6 8.930 8.683 1.095 1.00 15.52 C ATOM 71 C GLU A 6 9.587 9.524 0.004 1.00 23.24 C ATOM 72 O GLU A 6 10.010 9.001 -1.026 1.00 52.25 O ATOM 73 CB GLU A 6 10.002 8.054 1.986 1.00 5.44 C ATOM 74 CG GLU A 6 10.780 6.939 1.308 1.00 2.20 C ATOM 75 CD GLU A 6 11.793 6.290 2.231 1.00 61.54 C ATOM 76 OE1 GLU A 6 11.521 6.205 3.446 1.00 12.03 O ATOM 77 OE2 GLU A 6 12.859 5.865 1.736 1.00 14.30 O ATOM 0 HA GLU A 6 8.301 9.334 1.702 1.00 15.52 H new ATOM 0 HB2 GLU A 6 10.698 8.830 2.305 1.00 5.44 H new ATOM 0 HB3 GLU A 6 9.529 7.661 2.886 1.00 5.44 H new ATOM 0 HG2 GLU A 6 10.083 6.181 0.949 1.00 2.20 H new ATOM 0 HG3 GLU A 6 11.294 7.339 0.434 1.00 2.20 H new ATOM 84 N ALA A 7 9.669 10.829 0.240 1.00 5.20 N ATOM 85 CA ALA A 7 10.277 11.742 -0.721 1.00 15.15 C ATOM 86 C ALA A 7 11.379 12.571 -0.070 1.00 33.35 C ATOM 87 O ALA A 7 11.299 12.911 1.111 1.00 32.50 O ATOM 88 CB ALA A 7 9.218 12.652 -1.326 1.00 73.52 C ATOM 0 H ALA A 7 9.322 11.278 1.088 1.00 5.20 H new ATOM 0 HA ALA A 7 10.727 11.147 -1.515 1.00 15.15 H new ATOM 0 HB1 ALA A 7 9.685 13.328 -2.042 1.00 73.52 H new ATOM 0 HB2 ALA A 7 8.467 12.048 -1.835 1.00 73.52 H new ATOM 0 HB3 ALA A 7 8.742 13.232 -0.535 1.00 73.52 H new ATOM 94 N VAL A 8 12.408 12.893 -0.847 1.00 22.55 N ATOM 95 CA VAL A 8 13.527 13.682 -0.345 1.00 71.14 C ATOM 96 C VAL A 8 13.709 14.957 -1.161 1.00 72.11 C ATOM 97 O VAL A 8 13.624 14.939 -2.389 1.00 61.31 O ATOM 98 CB VAL A 8 14.839 12.876 -0.373 1.00 43.20 C ATOM 99 CG1 VAL A 8 15.932 13.609 0.390 1.00 30.24 C ATOM 100 CG2 VAL A 8 14.621 11.483 0.198 1.00 52.22 C ATOM 0 H VAL A 8 12.490 12.620 -1.826 1.00 22.55 H new ATOM 0 HA VAL A 8 13.293 13.944 0.687 1.00 71.14 H new ATOM 0 HB VAL A 8 15.159 12.772 -1.410 1.00 43.20 H new ATOM 0 HG11 VAL A 8 16.852 13.025 0.360 1.00 30.24 H new ATOM 0 HG12 VAL A 8 16.105 14.583 -0.068 1.00 30.24 H new ATOM 0 HG13 VAL A 8 15.623 13.746 1.426 1.00 30.24 H new ATOM 0 HG21 VAL A 8 15.558 10.928 0.170 1.00 52.22 H new ATOM 0 HG22 VAL A 8 14.276 11.562 1.229 1.00 52.22 H new ATOM 0 HG23 VAL A 8 13.872 10.960 -0.396 1.00 52.22 H new ATOM 110 N VAL A 9 13.960 16.064 -0.470 1.00 0.30 N ATOM 111 CA VAL A 9 14.156 17.350 -1.130 1.00 70.51 C ATOM 112 C VAL A 9 15.504 17.958 -0.760 1.00 20.33 C ATOM 113 O VAL A 9 15.879 17.997 0.412 1.00 1.43 O ATOM 114 CB VAL A 9 13.038 18.344 -0.764 1.00 45.44 C ATOM 115 CG1 VAL A 9 13.018 18.597 0.735 1.00 34.45 C ATOM 116 CG2 VAL A 9 13.214 19.647 -1.530 1.00 0.20 C ATOM 0 H VAL A 9 14.033 16.097 0.547 1.00 0.30 H new ATOM 0 HA VAL A 9 14.128 17.163 -2.203 1.00 70.51 H new ATOM 0 HB VAL A 9 12.080 17.908 -1.047 1.00 45.44 H new ATOM 0 HG11 VAL A 9 12.222 19.302 0.974 1.00 34.45 H new ATOM 0 HG12 VAL A 9 12.842 17.658 1.260 1.00 34.45 H new ATOM 0 HG13 VAL A 9 13.976 19.013 1.047 1.00 34.45 H new ATOM 0 HG21 VAL A 9 12.416 20.338 -1.260 1.00 0.20 H new ATOM 0 HG22 VAL A 9 14.178 20.089 -1.279 1.00 0.20 H new ATOM 0 HG23 VAL A 9 13.174 19.448 -2.601 1.00 0.20 H new ATOM 126 N LYS A 10 16.230 18.432 -1.767 1.00 33.42 N ATOM 127 CA LYS A 10 17.537 19.040 -1.549 1.00 15.43 C ATOM 128 C LYS A 10 17.483 20.545 -1.792 1.00 1.32 C ATOM 129 O LYS A 10 16.985 21.001 -2.822 1.00 61.22 O ATOM 130 CB LYS A 10 18.580 18.401 -2.468 1.00 54.33 C ATOM 131 CG LYS A 10 18.111 18.246 -3.905 1.00 13.24 C ATOM 132 CD LYS A 10 17.570 16.851 -4.167 1.00 74.20 C ATOM 133 CE LYS A 10 16.536 16.855 -5.282 1.00 75.44 C ATOM 134 NZ LYS A 10 15.666 15.646 -5.237 1.00 0.53 N ATOM 0 H LYS A 10 15.935 18.407 -2.743 1.00 33.42 H new ATOM 0 HA LYS A 10 17.822 18.867 -0.511 1.00 15.43 H new ATOM 0 HB2 LYS A 10 19.485 19.008 -2.454 1.00 54.33 H new ATOM 0 HB3 LYS A 10 18.847 17.420 -2.074 1.00 54.33 H new ATOM 0 HG2 LYS A 10 17.337 18.983 -4.118 1.00 13.24 H new ATOM 0 HG3 LYS A 10 18.940 18.449 -4.583 1.00 13.24 H new ATOM 0 HD2 LYS A 10 18.391 16.185 -4.433 1.00 74.20 H new ATOM 0 HD3 LYS A 10 17.122 16.456 -3.255 1.00 74.20 H new ATOM 0 HE2 LYS A 10 15.919 17.750 -5.201 1.00 75.44 H new ATOM 0 HE3 LYS A 10 17.042 16.903 -6.246 1.00 75.44 H new ATOM 0 HZ1 LYS A 10 14.975 15.687 -6.013 1.00 0.53 H new ATOM 0 HZ2 LYS A 10 16.252 14.793 -5.339 1.00 0.53 H new ATOM 0 HZ3 LYS A 10 15.163 15.614 -4.327 1.00 0.53 H new ATOM 148 N LEU A 11 18.000 21.313 -0.838 1.00 71.54 N ATOM 149 CA LEU A 11 18.013 22.767 -0.950 1.00 15.03 C ATOM 150 C LEU A 11 19.426 23.314 -0.778 1.00 41.05 C ATOM 151 O LEU A 11 20.218 22.781 -0.001 1.00 44.51 O ATOM 152 CB LEU A 11 17.084 23.386 0.096 1.00 13.30 C ATOM 153 CG LEU A 11 15.623 22.938 0.045 1.00 14.15 C ATOM 154 CD1 LEU A 11 15.392 21.763 0.983 1.00 11.43 C ATOM 155 CD2 LEU A 11 14.698 24.094 0.398 1.00 73.01 C ATOM 0 H LEU A 11 18.415 20.953 0.021 1.00 71.54 H new ATOM 0 HA LEU A 11 17.659 23.033 -1.946 1.00 15.03 H new ATOM 0 HB2 LEU A 11 17.479 23.156 1.085 1.00 13.30 H new ATOM 0 HB3 LEU A 11 17.115 24.470 -0.016 1.00 13.30 H new ATOM 0 HG LEU A 11 15.397 22.615 -0.971 1.00 14.15 H new ATOM 0 HD11 LEU A 11 14.347 21.458 0.933 1.00 11.43 H new ATOM 0 HD12 LEU A 11 16.028 20.929 0.685 1.00 11.43 H new ATOM 0 HD13 LEU A 11 15.636 22.059 2.003 1.00 11.43 H new ATOM 0 HD21 LEU A 11 13.662 23.757 0.357 1.00 73.01 H new ATOM 0 HD22 LEU A 11 14.925 24.447 1.404 1.00 73.01 H new ATOM 0 HD23 LEU A 11 14.844 24.907 -0.313 1.00 73.01 H new ATOM 167 N ARG A 12 19.734 24.381 -1.508 1.00 45.20 N ATOM 168 CA ARG A 12 21.052 25.001 -1.436 1.00 41.10 C ATOM 169 C ARG A 12 21.184 25.854 -0.178 1.00 14.13 C ATOM 170 O ARG A 12 20.415 26.792 0.032 1.00 12.52 O ATOM 171 CB ARG A 12 21.303 25.861 -2.676 1.00 62.33 C ATOM 172 CG ARG A 12 22.777 26.088 -2.972 1.00 33.12 C ATOM 173 CD ARG A 12 23.059 26.040 -4.465 1.00 63.42 C ATOM 174 NE ARG A 12 23.786 27.221 -4.923 1.00 74.02 N ATOM 175 CZ ARG A 12 23.217 28.407 -5.110 1.00 31.23 C ATOM 176 NH1 ARG A 12 21.921 28.568 -4.878 1.00 45.31 N ATOM 177 NH2 ARG A 12 23.945 29.435 -5.528 1.00 75.53 N ATOM 0 H ARG A 12 19.089 24.834 -2.156 1.00 45.20 H new ATOM 0 HA ARG A 12 21.797 24.207 -1.396 1.00 41.10 H new ATOM 0 HB2 ARG A 12 20.837 25.384 -3.539 1.00 62.33 H new ATOM 0 HB3 ARG A 12 20.815 26.827 -2.543 1.00 62.33 H new ATOM 0 HG2 ARG A 12 23.085 27.055 -2.573 1.00 33.12 H new ATOM 0 HG3 ARG A 12 23.372 25.330 -2.464 1.00 33.12 H new ATOM 0 HD2 ARG A 12 23.638 25.146 -4.696 1.00 63.42 H new ATOM 0 HD3 ARG A 12 22.118 25.960 -5.009 1.00 63.42 H new ATOM 0 HE ARG A 12 24.785 27.130 -5.109 1.00 74.02 H new ATOM 0 HH11 ARG A 12 21.359 27.780 -4.555 1.00 45.31 H new ATOM 0 HH12 ARG A 12 21.486 29.479 -5.022 1.00 45.31 H new ATOM 0 HH21 ARG A 12 24.942 29.315 -5.706 1.00 75.53 H new ATOM 0 HH22 ARG A 12 23.507 30.345 -5.671 1.00 75.53 H new ATOM 191 N VAL A 13 22.163 25.521 0.657 1.00 31.02 N ATOM 192 CA VAL A 13 22.396 26.256 1.895 1.00 52.25 C ATOM 193 C VAL A 13 23.165 27.546 1.631 1.00 22.30 C ATOM 194 O VAL A 13 24.277 27.520 1.105 1.00 70.45 O ATOM 195 CB VAL A 13 23.176 25.405 2.915 1.00 54.54 C ATOM 196 CG1 VAL A 13 23.104 26.032 4.299 1.00 41.44 C ATOM 197 CG2 VAL A 13 22.643 23.981 2.937 1.00 31.24 C ATOM 0 H VAL A 13 22.808 24.747 0.499 1.00 31.02 H new ATOM 0 HA VAL A 13 21.417 26.498 2.309 1.00 52.25 H new ATOM 0 HB VAL A 13 24.222 25.372 2.612 1.00 54.54 H new ATOM 0 HG11 VAL A 13 23.661 25.417 5.006 1.00 41.44 H new ATOM 0 HG12 VAL A 13 23.537 27.032 4.268 1.00 41.44 H new ATOM 0 HG13 VAL A 13 22.063 26.097 4.615 1.00 41.44 H new ATOM 0 HG21 VAL A 13 23.205 23.393 3.663 1.00 31.24 H new ATOM 0 HG22 VAL A 13 21.589 23.991 3.216 1.00 31.24 H new ATOM 0 HG23 VAL A 13 22.752 23.536 1.948 1.00 31.24 H new ATOM 207 N GLU A 14 22.565 28.673 2.001 1.00 21.35 N ATOM 208 CA GLU A 14 23.195 29.973 1.804 1.00 12.14 C ATOM 209 C GLU A 14 23.732 30.523 3.123 1.00 72.03 C ATOM 210 O GLU A 14 24.378 31.569 3.154 1.00 0.31 O ATOM 211 CB GLU A 14 22.197 30.961 1.196 1.00 61.32 C ATOM 212 CG GLU A 14 22.670 31.577 -0.110 1.00 2.11 C ATOM 213 CD GLU A 14 21.541 32.210 -0.899 1.00 73.34 C ATOM 214 OE1 GLU A 14 20.745 31.458 -1.501 1.00 12.20 O ATOM 215 OE2 GLU A 14 21.453 33.455 -0.916 1.00 55.12 O ATOM 0 H GLU A 14 21.644 28.712 2.438 1.00 21.35 H new ATOM 0 HA GLU A 14 24.031 29.843 1.117 1.00 12.14 H new ATOM 0 HB2 GLU A 14 21.250 30.449 1.025 1.00 61.32 H new ATOM 0 HB3 GLU A 14 22.003 31.757 1.915 1.00 61.32 H new ATOM 0 HG2 GLU A 14 23.428 32.331 0.102 1.00 2.11 H new ATOM 0 HG3 GLU A 14 23.147 30.808 -0.718 1.00 2.11 H new ATOM 222 N GLY A 15 23.458 29.809 4.210 1.00 21.15 N ATOM 223 CA GLY A 15 23.920 30.241 5.517 1.00 72.42 C ATOM 224 C GLY A 15 25.084 29.412 6.023 1.00 13.13 C ATOM 225 O GLY A 15 25.631 29.686 7.091 1.00 11.10 O ATOM 0 H GLY A 15 22.925 28.940 4.210 1.00 21.15 H new ATOM 0 HA2 GLY A 15 24.219 31.288 5.466 1.00 72.42 H new ATOM 0 HA3 GLY A 15 23.097 30.179 6.229 1.00 72.42 H new ATOM 229 N MET A 16 25.462 28.395 5.256 1.00 20.23 N ATOM 230 CA MET A 16 26.568 27.523 5.634 1.00 5.34 C ATOM 231 C MET A 16 27.811 28.339 5.976 1.00 0.43 C ATOM 232 O MET A 16 28.089 29.361 5.347 1.00 72.34 O ATOM 233 CB MET A 16 26.883 26.543 4.503 1.00 43.12 C ATOM 234 CG MET A 16 26.611 25.092 4.863 1.00 73.43 C ATOM 235 SD MET A 16 27.963 24.340 5.788 1.00 20.34 S ATOM 236 CE MET A 16 27.270 24.315 7.440 1.00 61.21 C ATOM 0 H MET A 16 25.019 28.154 4.369 1.00 20.23 H new ATOM 0 HA MET A 16 26.269 26.961 6.519 1.00 5.34 H new ATOM 0 HB2 MET A 16 26.291 26.809 3.628 1.00 43.12 H new ATOM 0 HB3 MET A 16 27.931 26.649 4.223 1.00 43.12 H new ATOM 0 HG2 MET A 16 25.696 25.034 5.453 1.00 73.43 H new ATOM 0 HG3 MET A 16 26.439 24.521 3.950 1.00 73.43 H new ATOM 0 HE1 MET A 16 28.032 23.993 8.149 1.00 61.21 H new ATOM 0 HE2 MET A 16 26.926 25.315 7.706 1.00 61.21 H new ATOM 0 HE3 MET A 16 26.429 23.622 7.471 1.00 61.21 H new ATOM 299 N CYS A 21 28.538 23.572 11.215 1.00 11.14 N ATOM 300 CA CYS A 21 27.160 23.517 11.690 1.00 73.43 C ATOM 301 C CYS A 21 26.444 22.288 11.139 1.00 61.52 C ATOM 302 O CYS A 21 25.397 21.886 11.647 1.00 70.04 O ATOM 303 CB CYS A 21 26.407 24.785 11.284 1.00 62.45 C ATOM 304 SG CYS A 21 26.844 26.246 12.255 1.00 63.40 S ATOM 0 HA CYS A 21 27.179 23.447 12.778 1.00 73.43 H new ATOM 0 HB2 CYS A 21 26.603 24.990 10.231 1.00 62.45 H new ATOM 0 HB3 CYS A 21 25.336 24.605 11.380 1.00 62.45 H new ATOM 0 HG CYS A 21 26.323 27.303 11.707 1.00 63.40 H new ATOM 310 N VAL A 22 27.016 21.695 10.095 1.00 34.43 N ATOM 311 CA VAL A 22 26.432 20.511 9.474 1.00 4.34 C ATOM 312 C VAL A 22 26.141 19.433 10.512 1.00 14.42 C ATOM 313 O VAL A 22 25.062 18.840 10.520 1.00 62.25 O ATOM 314 CB VAL A 22 27.362 19.929 8.393 1.00 51.10 C ATOM 315 CG1 VAL A 22 26.805 18.618 7.859 1.00 12.31 C ATOM 316 CG2 VAL A 22 27.561 20.932 7.266 1.00 31.42 C ATOM 0 H VAL A 22 27.882 22.015 9.662 1.00 34.43 H new ATOM 0 HA VAL A 22 25.498 20.825 9.009 1.00 4.34 H new ATOM 0 HB VAL A 22 28.333 19.726 8.844 1.00 51.10 H new ATOM 0 HG11 VAL A 22 27.475 18.222 7.096 1.00 12.31 H new ATOM 0 HG12 VAL A 22 26.719 17.900 8.675 1.00 12.31 H new ATOM 0 HG13 VAL A 22 25.821 18.791 7.423 1.00 12.31 H new ATOM 0 HG21 VAL A 22 28.221 20.505 6.511 1.00 31.42 H new ATOM 0 HG22 VAL A 22 26.597 21.168 6.814 1.00 31.42 H new ATOM 0 HG23 VAL A 22 28.008 21.843 7.664 1.00 31.42 H new ATOM 326 N SER A 23 27.109 19.185 11.388 1.00 1.53 N ATOM 327 CA SER A 23 26.958 18.176 12.430 1.00 53.13 C ATOM 328 C SER A 23 25.858 18.569 13.411 1.00 34.21 C ATOM 329 O SER A 23 25.098 17.722 13.881 1.00 71.44 O ATOM 330 CB SER A 23 28.278 17.982 13.177 1.00 4.23 C ATOM 331 OG SER A 23 28.859 16.726 12.870 1.00 13.42 O ATOM 0 H SER A 23 28.007 19.669 11.397 1.00 1.53 H new ATOM 0 HA SER A 23 26.677 17.237 11.954 1.00 53.13 H new ATOM 0 HB2 SER A 23 28.970 18.781 12.911 1.00 4.23 H new ATOM 0 HB3 SER A 23 28.105 18.053 14.251 1.00 4.23 H new ATOM 0 HG SER A 23 29.703 16.628 13.359 1.00 13.42 H new ATOM 337 N SER A 24 25.779 19.860 13.717 1.00 41.15 N ATOM 338 CA SER A 24 24.775 20.366 14.645 1.00 50.31 C ATOM 339 C SER A 24 23.376 20.251 14.048 1.00 73.40 C ATOM 340 O SER A 24 22.424 19.880 14.736 1.00 24.51 O ATOM 341 CB SER A 24 25.070 21.824 15.003 1.00 10.03 C ATOM 342 OG SER A 24 24.057 22.359 15.837 1.00 1.24 O ATOM 0 H SER A 24 26.399 20.575 13.335 1.00 41.15 H new ATOM 0 HA SER A 24 24.816 19.761 15.551 1.00 50.31 H new ATOM 0 HB2 SER A 24 26.034 21.890 15.508 1.00 10.03 H new ATOM 0 HB3 SER A 24 25.146 22.417 14.092 1.00 10.03 H new ATOM 0 HG SER A 24 24.269 23.291 16.053 1.00 1.24 H new ATOM 348 N ILE A 25 23.259 20.571 12.764 1.00 60.12 N ATOM 349 CA ILE A 25 21.977 20.502 12.073 1.00 2.23 C ATOM 350 C ILE A 25 21.478 19.064 11.982 1.00 44.02 C ATOM 351 O ILE A 25 20.277 18.808 12.050 1.00 53.51 O ATOM 352 CB ILE A 25 22.070 21.093 10.654 1.00 71.31 C ATOM 353 CG1 ILE A 25 22.543 22.547 10.713 1.00 74.32 C ATOM 354 CG2 ILE A 25 20.724 20.996 9.951 1.00 62.52 C ATOM 355 CD1 ILE A 25 23.532 22.905 9.626 1.00 53.02 C ATOM 0 H ILE A 25 24.036 20.881 12.181 1.00 60.12 H new ATOM 0 HA ILE A 25 21.271 21.092 12.658 1.00 2.23 H new ATOM 0 HB ILE A 25 22.799 20.517 10.083 1.00 71.31 H new ATOM 0 HG12 ILE A 25 21.678 23.205 10.637 1.00 74.32 H new ATOM 0 HG13 ILE A 25 23.000 22.733 11.685 1.00 74.32 H new ATOM 0 HG21 ILE A 25 20.806 21.418 8.949 1.00 62.52 H new ATOM 0 HG22 ILE A 25 20.424 19.950 9.881 1.00 62.52 H new ATOM 0 HG23 ILE A 25 19.976 21.550 10.518 1.00 62.52 H new ATOM 0 HD11 ILE A 25 23.824 23.950 9.729 1.00 53.02 H new ATOM 0 HD12 ILE A 25 24.415 22.271 9.714 1.00 53.02 H new ATOM 0 HD13 ILE A 25 23.071 22.752 8.650 1.00 53.02 H new ATOM 367 N GLU A 26 22.411 18.129 11.829 1.00 74.31 N ATOM 368 CA GLU A 26 22.065 16.716 11.729 1.00 32.44 C ATOM 369 C GLU A 26 21.304 16.253 12.969 1.00 40.02 C ATOM 370 O GLU A 26 20.362 15.467 12.875 1.00 1.30 O ATOM 371 CB GLU A 26 23.327 15.870 11.547 1.00 2.35 C ATOM 372 CG GLU A 26 23.318 15.027 10.283 1.00 3.34 C ATOM 373 CD GLU A 26 22.968 13.577 10.552 1.00 24.51 C ATOM 374 OE1 GLU A 26 23.408 13.042 11.591 1.00 2.25 O ATOM 375 OE2 GLU A 26 22.254 12.976 9.722 1.00 21.33 O ATOM 0 H GLU A 26 23.410 18.324 11.772 1.00 74.31 H new ATOM 0 HA GLU A 26 21.421 16.587 10.859 1.00 32.44 H new ATOM 0 HB2 GLU A 26 24.196 16.528 11.528 1.00 2.35 H new ATOM 0 HB3 GLU A 26 23.442 15.214 12.410 1.00 2.35 H new ATOM 0 HG2 GLU A 26 22.601 15.445 9.577 1.00 3.34 H new ATOM 0 HG3 GLU A 26 24.298 15.078 9.809 1.00 3.34 H new ATOM 382 N GLY A 27 21.721 16.747 14.131 1.00 62.22 N ATOM 383 CA GLY A 27 21.069 16.373 15.372 1.00 4.14 C ATOM 384 C GLY A 27 19.628 16.839 15.434 1.00 5.41 C ATOM 385 O GLY A 27 18.800 16.232 16.112 1.00 34.01 O ATOM 0 H GLY A 27 22.498 17.399 14.235 1.00 62.22 H new ATOM 0 HA2 GLY A 27 21.102 15.289 15.484 1.00 4.14 H new ATOM 0 HA3 GLY A 27 21.621 16.797 16.211 1.00 4.14 H new ATOM 389 N LYS A 28 19.328 17.923 14.726 1.00 60.43 N ATOM 390 CA LYS A 28 17.978 18.472 14.702 1.00 35.31 C ATOM 391 C LYS A 28 16.991 17.465 14.119 1.00 40.23 C ATOM 392 O LYS A 28 15.856 17.354 14.582 1.00 72.44 O ATOM 393 CB LYS A 28 17.945 19.766 13.886 1.00 61.45 C ATOM 394 CG LYS A 28 17.432 20.964 14.665 1.00 4.10 C ATOM 395 CD LYS A 28 16.071 20.688 15.281 1.00 71.13 C ATOM 396 CE LYS A 28 15.384 21.974 15.715 1.00 63.22 C ATOM 397 NZ LYS A 28 14.341 21.724 16.747 1.00 12.15 N ATOM 0 H LYS A 28 20.003 18.439 14.161 1.00 60.43 H new ATOM 0 HA LYS A 28 17.684 18.690 15.729 1.00 35.31 H new ATOM 0 HB2 LYS A 28 18.950 19.982 13.523 1.00 61.45 H new ATOM 0 HB3 LYS A 28 17.315 19.617 13.009 1.00 61.45 H new ATOM 0 HG2 LYS A 28 18.143 21.220 15.451 1.00 4.10 H new ATOM 0 HG3 LYS A 28 17.364 21.827 14.003 1.00 4.10 H new ATOM 0 HD2 LYS A 28 15.443 20.165 14.560 1.00 71.13 H new ATOM 0 HD3 LYS A 28 16.187 20.028 16.141 1.00 71.13 H new ATOM 0 HE2 LYS A 28 16.127 22.667 16.110 1.00 63.22 H new ATOM 0 HE3 LYS A 28 14.930 22.453 14.848 1.00 63.22 H new ATOM 0 HZ1 LYS A 28 13.896 22.625 17.016 1.00 12.15 H new ATOM 0 HZ2 LYS A 28 13.618 21.083 16.362 1.00 12.15 H new ATOM 0 HZ3 LYS A 28 14.778 21.290 17.585 1.00 12.15 H new ATOM 411 N VAL A 29 17.432 16.733 13.101 1.00 60.13 N ATOM 412 CA VAL A 29 16.589 15.734 12.456 1.00 74.51 C ATOM 413 C VAL A 29 16.040 14.739 13.473 1.00 62.43 C ATOM 414 O VAL A 29 14.955 14.186 13.293 1.00 51.24 O ATOM 415 CB VAL A 29 17.361 14.965 11.367 1.00 1.13 C ATOM 416 CG1 VAL A 29 18.106 13.785 11.973 1.00 53.11 C ATOM 417 CG2 VAL A 29 16.415 14.503 10.269 1.00 22.43 C ATOM 0 H VAL A 29 18.369 16.813 12.705 1.00 60.13 H new ATOM 0 HA VAL A 29 15.761 16.271 11.993 1.00 74.51 H new ATOM 0 HB VAL A 29 18.095 15.637 10.923 1.00 1.13 H new ATOM 0 HG11 VAL A 29 18.645 13.254 11.189 1.00 53.11 H new ATOM 0 HG12 VAL A 29 18.813 14.146 12.720 1.00 53.11 H new ATOM 0 HG13 VAL A 29 17.394 13.109 12.445 1.00 53.11 H new ATOM 0 HG21 VAL A 29 16.977 13.962 9.508 1.00 22.43 H new ATOM 0 HG22 VAL A 29 15.656 13.847 10.695 1.00 22.43 H new ATOM 0 HG23 VAL A 29 15.933 15.369 9.816 1.00 22.43 H new ATOM 427 N ARG A 30 16.798 14.515 14.542 1.00 54.34 N ATOM 428 CA ARG A 30 16.388 13.586 15.588 1.00 51.14 C ATOM 429 C ARG A 30 15.134 14.087 16.299 1.00 61.40 C ATOM 430 O ARG A 30 14.393 13.307 16.898 1.00 64.41 O ATOM 431 CB ARG A 30 17.519 13.393 16.600 1.00 53.23 C ATOM 432 CG ARG A 30 17.223 12.333 17.648 1.00 4.22 C ATOM 433 CD ARG A 30 18.500 11.820 18.296 1.00 33.04 C ATOM 434 NE ARG A 30 19.278 10.984 17.386 1.00 1.21 N ATOM 435 CZ ARG A 30 18.930 9.749 17.043 1.00 14.10 C ATOM 436 NH1 ARG A 30 17.821 9.209 17.532 1.00 45.53 N ATOM 437 NH2 ARG A 30 19.690 9.051 16.209 1.00 10.40 N ATOM 0 H ARG A 30 17.699 14.964 14.706 1.00 54.34 H new ATOM 0 HA ARG A 30 16.161 12.628 15.120 1.00 51.14 H new ATOM 0 HB2 ARG A 30 18.430 13.121 16.067 1.00 53.23 H new ATOM 0 HB3 ARG A 30 17.714 14.342 17.100 1.00 53.23 H new ATOM 0 HG2 ARG A 30 16.567 12.749 18.413 1.00 4.22 H new ATOM 0 HG3 ARG A 30 16.689 11.503 17.187 1.00 4.22 H new ATOM 0 HD2 ARG A 30 19.107 12.665 18.620 1.00 33.04 H new ATOM 0 HD3 ARG A 30 18.249 11.247 19.189 1.00 33.04 H new ATOM 0 HE ARG A 30 20.136 11.370 16.992 1.00 1.21 H new ATOM 0 HH11 ARG A 30 17.234 9.743 18.173 1.00 45.53 H new ATOM 0 HH12 ARG A 30 17.556 8.260 17.267 1.00 45.53 H new ATOM 0 HH21 ARG A 30 20.543 9.463 15.830 1.00 10.40 H new ATOM 0 HH22 ARG A 30 19.421 8.103 15.947 1.00 10.40 H new ATOM 451 N LYS A 31 14.903 15.393 16.229 1.00 14.24 N ATOM 452 CA LYS A 31 13.739 15.999 16.865 1.00 11.44 C ATOM 453 C LYS A 31 12.559 16.054 15.901 1.00 54.23 C ATOM 454 O LYS A 31 11.417 16.263 16.312 1.00 15.02 O ATOM 455 CB LYS A 31 14.077 17.409 17.356 1.00 54.35 C ATOM 456 CG LYS A 31 15.057 17.431 18.515 1.00 12.55 C ATOM 457 CD LYS A 31 14.393 17.008 19.815 1.00 71.41 C ATOM 458 CE LYS A 31 13.737 18.187 20.516 1.00 4.35 C ATOM 459 NZ LYS A 31 13.623 17.966 21.985 1.00 70.34 N ATOM 0 H LYS A 31 15.506 16.053 15.738 1.00 14.24 H new ATOM 0 HA LYS A 31 13.459 15.381 17.718 1.00 11.44 H new ATOM 0 HB2 LYS A 31 14.494 17.983 16.528 1.00 54.35 H new ATOM 0 HB3 LYS A 31 13.157 17.909 17.659 1.00 54.35 H new ATOM 0 HG2 LYS A 31 15.893 16.765 18.299 1.00 12.55 H new ATOM 0 HG3 LYS A 31 15.469 18.434 18.625 1.00 12.55 H new ATOM 0 HD2 LYS A 31 13.644 16.243 19.610 1.00 71.41 H new ATOM 0 HD3 LYS A 31 15.136 16.559 20.474 1.00 71.41 H new ATOM 0 HE2 LYS A 31 14.318 19.090 20.329 1.00 4.35 H new ATOM 0 HE3 LYS A 31 12.745 18.353 20.096 1.00 4.35 H new ATOM 0 HZ1 LYS A 31 13.171 18.792 22.426 1.00 70.34 H new ATOM 0 HZ2 LYS A 31 13.047 17.119 22.165 1.00 70.34 H new ATOM 0 HZ3 LYS A 31 14.571 17.833 22.391 1.00 70.34 H new ATOM 473 N LEU A 32 12.841 15.864 14.617 1.00 53.14 N ATOM 474 CA LEU A 32 11.802 15.890 13.593 1.00 54.30 C ATOM 475 C LEU A 32 10.986 14.602 13.612 1.00 31.50 C ATOM 476 O LEU A 32 11.538 13.509 13.736 1.00 61.21 O ATOM 477 CB LEU A 32 12.425 16.092 12.211 1.00 52.53 C ATOM 478 CG LEU A 32 12.561 17.541 11.741 1.00 11.32 C ATOM 479 CD1 LEU A 32 11.190 18.156 11.504 1.00 45.42 C ATOM 480 CD2 LEU A 32 13.346 18.359 12.756 1.00 1.31 C ATOM 0 H LEU A 32 13.780 15.690 14.260 1.00 53.14 H new ATOM 0 HA LEU A 32 11.135 16.724 13.809 1.00 54.30 H new ATOM 0 HB2 LEU A 32 13.415 15.637 12.211 1.00 52.53 H new ATOM 0 HB3 LEU A 32 11.825 15.549 11.481 1.00 52.53 H new ATOM 0 HG LEU A 32 13.107 17.547 10.798 1.00 11.32 H new ATOM 0 HD11 LEU A 32 11.307 19.187 11.170 1.00 45.42 H new ATOM 0 HD12 LEU A 32 10.662 17.585 10.740 1.00 45.42 H new ATOM 0 HD13 LEU A 32 10.618 18.137 12.431 1.00 45.42 H new ATOM 0 HD21 LEU A 32 13.433 19.387 12.405 1.00 1.31 H new ATOM 0 HD22 LEU A 32 12.827 18.345 13.714 1.00 1.31 H new ATOM 0 HD23 LEU A 32 14.341 17.931 12.876 1.00 1.31 H new ATOM 492 N GLN A 33 9.670 14.738 13.486 1.00 11.44 N ATOM 493 CA GLN A 33 8.779 13.584 13.488 1.00 52.22 C ATOM 494 C GLN A 33 8.672 12.977 12.093 1.00 43.12 C ATOM 495 O GLN A 33 9.263 11.935 11.812 1.00 73.03 O ATOM 496 CB GLN A 33 7.391 13.986 13.989 1.00 34.35 C ATOM 497 CG GLN A 33 6.395 12.837 14.010 1.00 62.14 C ATOM 498 CD GLN A 33 5.252 13.072 14.977 1.00 50.21 C ATOM 499 OE1 GLN A 33 5.105 14.163 15.528 1.00 15.42 O ATOM 500 NE2 GLN A 33 4.435 12.047 15.188 1.00 13.25 N ATOM 0 H GLN A 33 9.197 15.636 13.381 1.00 11.44 H new ATOM 0 HA GLN A 33 9.197 12.835 14.160 1.00 52.22 H new ATOM 0 HB2 GLN A 33 7.482 14.396 14.995 1.00 34.35 H new ATOM 0 HB3 GLN A 33 7.001 14.782 13.355 1.00 34.35 H new ATOM 0 HG2 GLN A 33 5.993 12.691 13.007 1.00 62.14 H new ATOM 0 HG3 GLN A 33 6.913 11.917 14.282 1.00 62.14 H new ATOM 0 HE21 GLN A 33 4.595 11.161 14.709 1.00 13.25 H new ATOM 0 HE22 GLN A 33 3.647 12.146 15.829 1.00 13.25 H new ATOM 509 N GLY A 34 7.914 13.637 11.222 1.00 64.53 N ATOM 510 CA GLY A 34 7.744 13.146 9.867 1.00 51.35 C ATOM 511 C GLY A 34 9.066 12.857 9.184 1.00 41.20 C ATOM 512 O GLY A 34 9.306 11.739 8.727 1.00 0.41 O ATOM 0 H GLY A 34 7.415 14.502 11.431 1.00 64.53 H new ATOM 0 HA2 GLY A 34 7.142 12.237 9.886 1.00 51.35 H new ATOM 0 HA3 GLY A 34 7.191 13.882 9.284 1.00 51.35 H new ATOM 516 N VAL A 35 9.927 13.868 9.112 1.00 31.44 N ATOM 517 CA VAL A 35 11.232 13.717 8.480 1.00 71.11 C ATOM 518 C VAL A 35 11.912 12.427 8.924 1.00 22.12 C ATOM 519 O VAL A 35 11.870 12.063 10.099 1.00 33.34 O ATOM 520 CB VAL A 35 12.153 14.908 8.803 1.00 23.04 C ATOM 521 CG1 VAL A 35 13.315 14.462 9.678 1.00 2.30 C ATOM 522 CG2 VAL A 35 12.657 15.555 7.522 1.00 62.51 C ATOM 0 H VAL A 35 9.744 14.800 9.484 1.00 31.44 H new ATOM 0 HA VAL A 35 11.060 13.682 7.404 1.00 71.11 H new ATOM 0 HB VAL A 35 11.577 15.651 9.355 1.00 23.04 H new ATOM 0 HG11 VAL A 35 13.955 15.317 9.896 1.00 2.30 H new ATOM 0 HG12 VAL A 35 12.931 14.049 10.611 1.00 2.30 H new ATOM 0 HG13 VAL A 35 13.893 13.700 9.155 1.00 2.30 H new ATOM 0 HG21 VAL A 35 13.306 16.395 7.770 1.00 62.51 H new ATOM 0 HG22 VAL A 35 13.217 14.823 6.940 1.00 62.51 H new ATOM 0 HG23 VAL A 35 11.810 15.912 6.937 1.00 62.51 H new ATOM 532 N VAL A 36 12.540 11.739 7.976 1.00 25.31 N ATOM 533 CA VAL A 36 13.232 10.489 8.270 1.00 41.25 C ATOM 534 C VAL A 36 14.698 10.738 8.606 1.00 41.34 C ATOM 535 O VAL A 36 15.214 10.223 9.597 1.00 24.32 O ATOM 536 CB VAL A 36 13.148 9.509 7.084 1.00 11.41 C ATOM 537 CG1 VAL A 36 13.456 8.091 7.540 1.00 13.43 C ATOM 538 CG2 VAL A 36 11.776 9.582 6.430 1.00 65.11 C ATOM 0 H VAL A 36 12.584 12.026 6.998 1.00 25.31 H new ATOM 0 HA VAL A 36 12.734 10.047 9.133 1.00 41.25 H new ATOM 0 HB VAL A 36 13.894 9.796 6.343 1.00 11.41 H new ATOM 0 HG11 VAL A 36 13.392 7.413 6.689 1.00 13.43 H new ATOM 0 HG12 VAL A 36 14.462 8.054 7.959 1.00 13.43 H new ATOM 0 HG13 VAL A 36 12.735 7.789 8.300 1.00 13.43 H new ATOM 0 HG21 VAL A 36 11.734 8.884 5.594 1.00 65.11 H new ATOM 0 HG22 VAL A 36 11.010 9.321 7.160 1.00 65.11 H new ATOM 0 HG23 VAL A 36 11.600 10.594 6.066 1.00 65.11 H new ATOM 548 N ARG A 37 15.364 11.533 7.773 1.00 34.44 N ATOM 549 CA ARG A 37 16.771 11.850 7.982 1.00 62.02 C ATOM 550 C ARG A 37 17.208 13.002 7.082 1.00 54.41 C ATOM 551 O ARG A 37 16.585 13.272 6.054 1.00 24.43 O ATOM 552 CB ARG A 37 17.639 10.620 7.710 1.00 30.22 C ATOM 553 CG ARG A 37 17.633 10.179 6.255 1.00 0.45 C ATOM 554 CD ARG A 37 18.541 8.980 6.033 1.00 73.21 C ATOM 555 NE ARG A 37 19.933 9.279 6.356 1.00 10.33 N ATOM 556 CZ ARG A 37 20.958 8.538 5.950 1.00 53.22 C ATOM 557 NH1 ARG A 37 20.747 7.460 5.208 1.00 61.30 N ATOM 558 NH2 ARG A 37 22.196 8.876 6.285 1.00 24.21 N ATOM 0 H ARG A 37 14.951 11.968 6.948 1.00 34.44 H new ATOM 0 HA ARG A 37 16.898 12.154 9.021 1.00 62.02 H new ATOM 0 HB2 ARG A 37 18.664 10.836 8.011 1.00 30.22 H new ATOM 0 HB3 ARG A 37 17.291 9.795 8.332 1.00 30.22 H new ATOM 0 HG2 ARG A 37 16.616 9.927 5.954 1.00 0.45 H new ATOM 0 HG3 ARG A 37 17.958 11.005 5.622 1.00 0.45 H new ATOM 0 HD2 ARG A 37 18.198 8.147 6.647 1.00 73.21 H new ATOM 0 HD3 ARG A 37 18.471 8.660 4.993 1.00 73.21 H new ATOM 0 HE ARG A 37 20.129 10.103 6.925 1.00 10.33 H new ATOM 0 HH11 ARG A 37 19.796 7.198 4.948 1.00 61.30 H new ATOM 0 HH12 ARG A 37 21.535 6.892 4.897 1.00 61.30 H new ATOM 0 HH21 ARG A 37 22.362 9.706 6.855 1.00 24.21 H new ATOM 0 HH22 ARG A 37 22.982 8.306 5.973 1.00 24.21 H new ATOM 572 N VAL A 38 18.281 13.680 7.476 1.00 42.13 N ATOM 573 CA VAL A 38 18.802 14.803 6.705 1.00 14.10 C ATOM 574 C VAL A 38 20.286 14.624 6.406 1.00 32.14 C ATOM 575 O VAL A 38 21.094 14.429 7.314 1.00 23.22 O ATOM 576 CB VAL A 38 18.596 16.137 7.448 1.00 70.33 C ATOM 577 CG1 VAL A 38 19.353 16.136 8.767 1.00 31.40 C ATOM 578 CG2 VAL A 38 19.031 17.304 6.575 1.00 13.51 C ATOM 0 H VAL A 38 18.807 13.471 8.325 1.00 42.13 H new ATOM 0 HA VAL A 38 18.247 14.828 5.767 1.00 14.10 H new ATOM 0 HB VAL A 38 17.534 16.252 7.667 1.00 70.33 H new ATOM 0 HG11 VAL A 38 19.196 17.086 9.278 1.00 31.40 H new ATOM 0 HG12 VAL A 38 18.989 15.322 9.395 1.00 31.40 H new ATOM 0 HG13 VAL A 38 20.417 15.999 8.576 1.00 31.40 H new ATOM 0 HG21 VAL A 38 18.879 18.239 7.115 1.00 13.51 H new ATOM 0 HG22 VAL A 38 20.086 17.197 6.324 1.00 13.51 H new ATOM 0 HG23 VAL A 38 18.440 17.314 5.659 1.00 13.51 H new ATOM 588 N LYS A 39 20.639 14.692 5.127 1.00 34.31 N ATOM 589 CA LYS A 39 22.026 14.539 4.707 1.00 63.05 C ATOM 590 C LYS A 39 22.557 15.834 4.100 1.00 13.20 C ATOM 591 O LYS A 39 22.006 16.346 3.125 1.00 11.13 O ATOM 592 CB LYS A 39 22.151 13.400 3.692 1.00 32.12 C ATOM 593 CG LYS A 39 23.580 12.936 3.471 1.00 41.12 C ATOM 594 CD LYS A 39 23.975 11.853 4.461 1.00 12.42 C ATOM 595 CE LYS A 39 25.458 11.529 4.370 1.00 31.33 C ATOM 596 NZ LYS A 39 25.782 10.230 5.024 1.00 45.45 N ATOM 0 H LYS A 39 19.983 14.852 4.363 1.00 34.31 H new ATOM 0 HA LYS A 39 22.621 14.300 5.588 1.00 63.05 H new ATOM 0 HB2 LYS A 39 21.552 12.555 4.031 1.00 32.12 H new ATOM 0 HB3 LYS A 39 21.732 13.726 2.740 1.00 32.12 H new ATOM 0 HG2 LYS A 39 23.687 12.557 2.454 1.00 41.12 H new ATOM 0 HG3 LYS A 39 24.258 13.784 3.569 1.00 41.12 H new ATOM 0 HD2 LYS A 39 23.734 12.178 5.473 1.00 12.42 H new ATOM 0 HD3 LYS A 39 23.392 10.952 4.268 1.00 12.42 H new ATOM 0 HE2 LYS A 39 25.759 11.494 3.323 1.00 31.33 H new ATOM 0 HE3 LYS A 39 26.034 12.326 4.840 1.00 31.33 H new ATOM 0 HZ1 LYS A 39 26.802 10.044 4.941 1.00 45.45 H new ATOM 0 HZ2 LYS A 39 25.518 10.272 6.029 1.00 45.45 H new ATOM 0 HZ3 LYS A 39 25.252 9.465 4.559 1.00 45.45 H new ATOM 610 N VAL A 40 23.630 16.359 4.682 1.00 24.22 N ATOM 611 CA VAL A 40 24.237 17.593 4.197 1.00 32.13 C ATOM 612 C VAL A 40 25.625 17.334 3.624 1.00 44.44 C ATOM 613 O VAL A 40 26.440 16.641 4.232 1.00 63.43 O ATOM 614 CB VAL A 40 24.344 18.644 5.318 1.00 20.33 C ATOM 615 CG1 VAL A 40 25.031 19.901 4.808 1.00 41.12 C ATOM 616 CG2 VAL A 40 22.967 18.968 5.877 1.00 11.32 C ATOM 0 H VAL A 40 24.097 15.949 5.491 1.00 24.22 H new ATOM 0 HA VAL A 40 23.588 17.977 3.410 1.00 32.13 H new ATOM 0 HB VAL A 40 24.950 18.230 6.124 1.00 20.33 H new ATOM 0 HG11 VAL A 40 25.097 20.632 5.614 1.00 41.12 H new ATOM 0 HG12 VAL A 40 26.034 19.652 4.460 1.00 41.12 H new ATOM 0 HG13 VAL A 40 24.455 20.321 3.984 1.00 41.12 H new ATOM 0 HG21 VAL A 40 23.061 19.712 6.668 1.00 11.32 H new ATOM 0 HG22 VAL A 40 22.335 19.362 5.081 1.00 11.32 H new ATOM 0 HG23 VAL A 40 22.517 18.062 6.283 1.00 11.32 H new ATOM 626 N SER A 41 25.888 17.898 2.449 1.00 65.43 N ATOM 627 CA SER A 41 27.178 17.726 1.790 1.00 21.42 C ATOM 628 C SER A 41 27.959 19.036 1.775 1.00 25.11 C ATOM 629 O SER A 41 27.647 19.950 1.011 1.00 12.22 O ATOM 630 CB SER A 41 26.981 17.220 0.360 1.00 72.21 C ATOM 631 OG SER A 41 28.212 16.811 -0.211 1.00 12.21 O ATOM 0 H SER A 41 25.225 18.478 1.934 1.00 65.43 H new ATOM 0 HA SER A 41 27.750 16.988 2.353 1.00 21.42 H new ATOM 0 HB2 SER A 41 26.281 16.384 0.360 1.00 72.21 H new ATOM 0 HB3 SER A 41 26.538 18.007 -0.250 1.00 72.21 H new ATOM 0 HG SER A 41 28.058 16.490 -1.124 1.00 12.21 H new ATOM 637 N LEU A 42 28.978 19.120 2.624 1.00 35.13 N ATOM 638 CA LEU A 42 29.805 20.318 2.710 1.00 25.02 C ATOM 639 C LEU A 42 30.620 20.509 1.435 1.00 42.30 C ATOM 640 O LEU A 42 31.065 21.616 1.131 1.00 42.01 O ATOM 641 CB LEU A 42 30.740 20.230 3.918 1.00 41.41 C ATOM 642 CG LEU A 42 32.114 19.610 3.660 1.00 52.31 C ATOM 643 CD1 LEU A 42 31.970 18.263 2.970 1.00 61.15 C ATOM 644 CD2 LEU A 42 32.975 20.549 2.827 1.00 11.15 C ATOM 0 H LEU A 42 29.251 18.373 3.262 1.00 35.13 H new ATOM 0 HA LEU A 42 29.146 21.178 2.830 1.00 25.02 H new ATOM 0 HB2 LEU A 42 30.886 21.235 4.313 1.00 41.41 H new ATOM 0 HB3 LEU A 42 30.242 19.651 4.696 1.00 41.41 H new ATOM 0 HG LEU A 42 32.607 19.453 4.619 1.00 52.31 H new ATOM 0 HD11 LEU A 42 32.958 17.837 2.794 1.00 61.15 H new ATOM 0 HD12 LEU A 42 31.392 17.590 3.603 1.00 61.15 H new ATOM 0 HD13 LEU A 42 31.457 18.395 2.017 1.00 61.15 H new ATOM 0 HD21 LEU A 42 33.949 20.092 2.653 1.00 11.15 H new ATOM 0 HD22 LEU A 42 32.487 20.738 1.871 1.00 11.15 H new ATOM 0 HD23 LEU A 42 33.106 21.491 3.360 1.00 11.15 H new ATOM 656 N SER A 43 30.810 19.424 0.692 1.00 70.14 N ATOM 657 CA SER A 43 31.572 19.472 -0.550 1.00 65.34 C ATOM 658 C SER A 43 30.772 20.157 -1.653 1.00 53.05 C ATOM 659 O SER A 43 31.333 20.835 -2.513 1.00 72.43 O ATOM 660 CB SER A 43 31.961 18.059 -0.990 1.00 24.24 C ATOM 661 OG SER A 43 32.985 18.093 -1.969 1.00 73.33 O ATOM 0 H SER A 43 30.447 18.501 0.928 1.00 70.14 H new ATOM 0 HA SER A 43 32.477 20.051 -0.369 1.00 65.34 H new ATOM 0 HB2 SER A 43 32.298 17.486 -0.126 1.00 24.24 H new ATOM 0 HB3 SER A 43 31.087 17.546 -1.391 1.00 24.24 H new ATOM 0 HG SER A 43 33.216 17.178 -2.232 1.00 73.33 H new ATOM 667 N ASN A 44 29.456 19.975 -1.621 1.00 35.40 N ATOM 668 CA ASN A 44 28.576 20.574 -2.618 1.00 10.31 C ATOM 669 C ASN A 44 27.853 21.789 -2.045 1.00 14.14 C ATOM 670 O ASN A 44 27.059 22.432 -2.732 1.00 23.13 O ATOM 671 CB ASN A 44 27.557 19.546 -3.113 1.00 54.52 C ATOM 672 CG ASN A 44 27.246 19.705 -4.589 1.00 51.20 C ATOM 673 OD1 ASN A 44 28.005 19.254 -5.447 1.00 4.44 O ATOM 674 ND2 ASN A 44 26.125 20.349 -4.891 1.00 55.14 N ATOM 0 H ASN A 44 28.975 19.417 -0.915 1.00 35.40 H new ATOM 0 HA ASN A 44 29.189 20.901 -3.458 1.00 10.31 H new ATOM 0 HB2 ASN A 44 27.940 18.542 -2.931 1.00 54.52 H new ATOM 0 HB3 ASN A 44 26.636 19.645 -2.538 1.00 54.52 H new ATOM 0 HD21 ASN A 44 25.863 20.487 -5.867 1.00 55.14 H new ATOM 0 HD22 ASN A 44 25.526 20.706 -4.147 1.00 55.14 H new ATOM 681 N GLN A 45 28.133 22.097 -0.782 1.00 61.14 N ATOM 682 CA GLN A 45 27.509 23.234 -0.117 1.00 51.42 C ATOM 683 C GLN A 45 25.990 23.175 -0.247 1.00 65.01 C ATOM 684 O GLN A 45 25.338 24.192 -0.478 1.00 1.42 O ATOM 685 CB GLN A 45 28.032 24.546 -0.705 1.00 51.05 C ATOM 686 CG GLN A 45 29.511 24.782 -0.445 1.00 51.53 C ATOM 687 CD GLN A 45 30.017 26.064 -1.077 1.00 50.21 C ATOM 688 OE1 GLN A 45 29.309 27.071 -1.120 1.00 73.52 O ATOM 689 NE2 GLN A 45 31.249 26.034 -1.572 1.00 10.42 N ATOM 0 H GLN A 45 28.788 21.575 -0.200 1.00 61.14 H new ATOM 0 HA GLN A 45 27.767 23.190 0.941 1.00 51.42 H new ATOM 0 HB2 GLN A 45 27.856 24.548 -1.781 1.00 51.05 H new ATOM 0 HB3 GLN A 45 27.461 25.375 -0.287 1.00 51.05 H new ATOM 0 HG2 GLN A 45 29.686 24.818 0.630 1.00 51.53 H new ATOM 0 HG3 GLN A 45 30.083 23.939 -0.833 1.00 51.53 H new ATOM 0 HE21 GLN A 45 31.801 25.178 -1.515 1.00 10.42 H new ATOM 0 HE22 GLN A 45 31.643 26.867 -2.009 1.00 10.42 H new ATOM 698 N GLU A 46 25.435 21.976 -0.098 1.00 1.45 N ATOM 699 CA GLU A 46 23.993 21.785 -0.200 1.00 1.44 C ATOM 700 C GLU A 46 23.467 20.974 0.981 1.00 71.44 C ATOM 701 O GLU A 46 24.235 20.334 1.699 1.00 14.54 O ATOM 702 CB GLU A 46 23.641 21.084 -1.513 1.00 31.41 C ATOM 703 CG GLU A 46 23.607 19.569 -1.403 1.00 72.53 C ATOM 704 CD GLU A 46 23.838 18.882 -2.735 1.00 63.03 C ATOM 705 OE1 GLU A 46 23.032 19.100 -3.664 1.00 23.22 O ATOM 706 OE2 GLU A 46 24.826 18.127 -2.849 1.00 25.41 O ATOM 0 H GLU A 46 25.961 21.124 0.093 1.00 1.45 H new ATOM 0 HA GLU A 46 23.520 22.767 -0.183 1.00 1.44 H new ATOM 0 HB2 GLU A 46 22.668 21.437 -1.854 1.00 31.41 H new ATOM 0 HB3 GLU A 46 24.368 21.369 -2.274 1.00 31.41 H new ATOM 0 HG2 GLU A 46 24.367 19.243 -0.694 1.00 72.53 H new ATOM 0 HG3 GLU A 46 22.642 19.259 -1.001 1.00 72.53 H new ATOM 713 N ALA A 47 22.152 21.005 1.174 1.00 44.03 N ATOM 714 CA ALA A 47 21.523 20.272 2.265 1.00 72.22 C ATOM 715 C ALA A 47 20.340 19.450 1.763 1.00 22.15 C ATOM 716 O ALA A 47 19.432 19.978 1.121 1.00 22.21 O ATOM 717 CB ALA A 47 21.076 21.232 3.357 1.00 34.00 C ATOM 0 H ALA A 47 21.502 21.530 0.589 1.00 44.03 H new ATOM 0 HA ALA A 47 22.260 19.584 2.681 1.00 72.22 H new ATOM 0 HB1 ALA A 47 20.608 20.671 4.166 1.00 34.00 H new ATOM 0 HB2 ALA A 47 21.941 21.772 3.743 1.00 34.00 H new ATOM 0 HB3 ALA A 47 20.359 21.942 2.946 1.00 34.00 H new ATOM 723 N VAL A 48 20.357 18.154 2.061 1.00 43.45 N ATOM 724 CA VAL A 48 19.286 17.259 1.640 1.00 11.41 C ATOM 725 C VAL A 48 18.422 16.842 2.825 1.00 62.41 C ATOM 726 O VAL A 48 18.934 16.395 3.852 1.00 0.21 O ATOM 727 CB VAL A 48 19.845 15.998 0.956 1.00 75.41 C ATOM 728 CG1 VAL A 48 18.717 15.174 0.352 1.00 44.23 C ATOM 729 CG2 VAL A 48 20.867 16.376 -0.105 1.00 24.23 C ATOM 0 H VAL A 48 21.101 17.701 2.592 1.00 43.45 H new ATOM 0 HA VAL A 48 18.675 17.810 0.925 1.00 11.41 H new ATOM 0 HB VAL A 48 20.345 15.389 1.709 1.00 75.41 H new ATOM 0 HG11 VAL A 48 19.131 14.287 -0.127 1.00 44.23 H new ATOM 0 HG12 VAL A 48 18.025 14.872 1.139 1.00 44.23 H new ATOM 0 HG13 VAL A 48 18.186 15.772 -0.389 1.00 44.23 H new ATOM 0 HG21 VAL A 48 21.252 15.472 -0.578 1.00 24.23 H new ATOM 0 HG22 VAL A 48 20.394 17.006 -0.858 1.00 24.23 H new ATOM 0 HG23 VAL A 48 21.689 16.920 0.359 1.00 24.23 H new ATOM 739 N ILE A 49 17.110 16.989 2.675 1.00 63.03 N ATOM 740 CA ILE A 49 16.175 16.625 3.732 1.00 2.20 C ATOM 741 C ILE A 49 15.225 15.526 3.271 1.00 74.31 C ATOM 742 O ILE A 49 14.431 15.721 2.349 1.00 22.23 O ATOM 743 CB ILE A 49 15.350 17.840 4.197 1.00 43.05 C ATOM 744 CG1 ILE A 49 16.275 18.947 4.706 1.00 2.24 C ATOM 745 CG2 ILE A 49 14.363 17.427 5.278 1.00 52.52 C ATOM 746 CD1 ILE A 49 16.055 20.280 4.025 1.00 21.32 C ATOM 0 H ILE A 49 16.671 17.358 1.832 1.00 63.03 H new ATOM 0 HA ILE A 49 16.771 16.259 4.568 1.00 2.20 H new ATOM 0 HB ILE A 49 14.787 18.226 3.347 1.00 43.05 H new ATOM 0 HG12 ILE A 49 16.127 19.068 5.779 1.00 2.24 H new ATOM 0 HG13 ILE A 49 17.311 18.640 4.559 1.00 2.24 H new ATOM 0 HG21 ILE A 49 13.787 18.296 5.596 1.00 52.52 H new ATOM 0 HG22 ILE A 49 13.687 16.669 4.883 1.00 52.52 H new ATOM 0 HG23 ILE A 49 14.906 17.020 6.130 1.00 52.52 H new ATOM 0 HD11 ILE A 49 16.745 21.017 4.436 1.00 21.32 H new ATOM 0 HD12 ILE A 49 16.231 20.175 2.954 1.00 21.32 H new ATOM 0 HD13 ILE A 49 15.030 20.610 4.193 1.00 21.32 H new ATOM 758 N THR A 50 15.308 14.368 3.919 1.00 2.02 N ATOM 759 CA THR A 50 14.455 13.237 3.577 1.00 65.12 C ATOM 760 C THR A 50 13.256 13.149 4.513 1.00 11.43 C ATOM 761 O THR A 50 13.412 13.040 5.730 1.00 43.43 O ATOM 762 CB THR A 50 15.234 11.909 3.633 1.00 2.01 C ATOM 763 OG1 THR A 50 16.347 11.955 2.733 1.00 52.11 O ATOM 764 CG2 THR A 50 14.333 10.737 3.274 1.00 52.54 C ATOM 0 H THR A 50 15.958 14.189 4.684 1.00 2.02 H new ATOM 0 HA THR A 50 14.105 13.402 2.558 1.00 65.12 H new ATOM 0 HB THR A 50 15.597 11.769 4.651 1.00 2.01 H new ATOM 0 HG1 THR A 50 16.838 11.108 2.776 1.00 52.11 H new ATOM 0 HG21 THR A 50 14.905 9.811 3.320 1.00 52.54 H new ATOM 0 HG22 THR A 50 13.503 10.687 3.979 1.00 52.54 H new ATOM 0 HG23 THR A 50 13.944 10.873 2.265 1.00 52.54 H new ATOM 772 N TYR A 51 12.059 13.197 3.940 1.00 52.15 N ATOM 773 CA TYR A 51 10.832 13.125 4.724 1.00 72.21 C ATOM 774 C TYR A 51 9.816 12.198 4.062 1.00 1.45 C ATOM 775 O TYR A 51 10.052 11.681 2.971 1.00 35.31 O ATOM 776 CB TYR A 51 10.229 14.520 4.897 1.00 43.12 C ATOM 777 CG TYR A 51 9.373 14.959 3.730 1.00 24.12 C ATOM 778 CD1 TYR A 51 9.905 15.051 2.450 1.00 51.54 C ATOM 779 CD2 TYR A 51 8.034 15.282 3.908 1.00 31.32 C ATOM 780 CE1 TYR A 51 9.127 15.453 1.381 1.00 61.43 C ATOM 781 CE2 TYR A 51 7.248 15.682 2.845 1.00 43.20 C ATOM 782 CZ TYR A 51 7.799 15.766 1.583 1.00 3.33 C ATOM 783 OH TYR A 51 7.020 16.166 0.522 1.00 43.32 O ATOM 0 H TYR A 51 11.912 13.286 2.935 1.00 52.15 H new ATOM 0 HA TYR A 51 11.081 12.720 5.705 1.00 72.21 H new ATOM 0 HB2 TYR A 51 9.626 14.536 5.805 1.00 43.12 H new ATOM 0 HB3 TYR A 51 11.035 15.240 5.037 1.00 43.12 H new ATOM 0 HD1 TYR A 51 10.944 14.804 2.288 1.00 51.54 H new ATOM 0 HD2 TYR A 51 7.600 15.219 4.895 1.00 31.32 H new ATOM 0 HE1 TYR A 51 9.557 15.522 0.393 1.00 61.43 H new ATOM 0 HE2 TYR A 51 6.208 15.928 3.001 1.00 43.20 H new ATOM 0 HH TYR A 51 6.229 15.590 0.461 1.00 43.32 H new ATOM 793 N GLN A 52 8.686 11.996 4.732 1.00 21.41 N ATOM 794 CA GLN A 52 7.634 11.132 4.210 1.00 72.20 C ATOM 795 C GLN A 52 6.318 11.892 4.083 1.00 10.43 C ATOM 796 O GLN A 52 5.912 12.633 4.979 1.00 31.45 O ATOM 797 CB GLN A 52 7.447 9.914 5.117 1.00 44.21 C ATOM 798 CG GLN A 52 8.572 8.897 5.009 1.00 3.41 C ATOM 799 CD GLN A 52 8.940 8.289 6.348 1.00 11.53 C ATOM 800 OE1 GLN A 52 8.825 8.937 7.389 1.00 4.04 O ATOM 801 NE2 GLN A 52 9.385 7.038 6.329 1.00 55.42 N ATOM 0 H GLN A 52 8.476 12.418 5.636 1.00 21.41 H new ATOM 0 HA GLN A 52 7.935 10.795 3.218 1.00 72.20 H new ATOM 0 HB2 GLN A 52 7.370 10.250 6.151 1.00 44.21 H new ATOM 0 HB3 GLN A 52 6.504 9.428 4.869 1.00 44.21 H new ATOM 0 HG2 GLN A 52 8.275 8.103 4.323 1.00 3.41 H new ATOM 0 HG3 GLN A 52 9.451 9.377 4.579 1.00 3.41 H new ATOM 0 HE21 GLN A 52 9.464 6.538 5.443 1.00 55.42 H new ATOM 0 HE22 GLN A 52 9.647 6.577 7.200 1.00 55.42 H new ATOM 810 N PRO A 53 5.635 11.708 2.944 1.00 54.00 N ATOM 811 CA PRO A 53 4.354 12.368 2.673 1.00 2.31 C ATOM 812 C PRO A 53 3.228 11.832 3.550 1.00 22.32 C ATOM 813 O PRO A 53 2.209 12.495 3.743 1.00 32.32 O ATOM 814 CB PRO A 53 4.089 12.039 1.202 1.00 64.21 C ATOM 815 CG PRO A 53 4.839 10.775 0.956 1.00 41.32 C ATOM 816 CD PRO A 53 6.059 10.840 1.833 1.00 40.14 C ATOM 0 HA PRO A 53 4.394 13.437 2.884 1.00 2.31 H new ATOM 0 HB2 PRO A 53 3.024 11.911 1.011 1.00 64.21 H new ATOM 0 HB3 PRO A 53 4.436 12.839 0.548 1.00 64.21 H new ATOM 0 HG2 PRO A 53 4.229 9.905 1.200 1.00 41.32 H new ATOM 0 HG3 PRO A 53 5.117 10.684 -0.094 1.00 41.32 H new ATOM 0 HD2 PRO A 53 6.354 9.851 2.185 1.00 40.14 H new ATOM 0 HD3 PRO A 53 6.914 11.257 1.301 1.00 40.14 H new ATOM 824 N TYR A 54 3.419 10.628 4.079 1.00 2.43 N ATOM 825 CA TYR A 54 2.418 10.002 4.935 1.00 63.02 C ATOM 826 C TYR A 54 2.487 10.560 6.353 1.00 42.41 C ATOM 827 O TYR A 54 1.568 10.375 7.151 1.00 13.33 O ATOM 828 CB TYR A 54 2.617 8.486 4.962 1.00 71.43 C ATOM 829 CG TYR A 54 1.948 7.808 6.136 1.00 75.10 C ATOM 830 CD1 TYR A 54 2.598 7.690 7.358 1.00 11.33 C ATOM 831 CD2 TYR A 54 0.666 7.284 6.023 1.00 14.52 C ATOM 832 CE1 TYR A 54 1.991 7.071 8.434 1.00 53.51 C ATOM 833 CE2 TYR A 54 0.050 6.665 7.094 1.00 41.32 C ATOM 834 CZ TYR A 54 0.717 6.561 8.297 1.00 53.12 C ATOM 835 OH TYR A 54 0.108 5.944 9.365 1.00 34.32 O ATOM 0 H TYR A 54 4.257 10.066 3.930 1.00 2.43 H new ATOM 0 HA TYR A 54 1.434 10.226 4.524 1.00 63.02 H new ATOM 0 HB2 TYR A 54 2.227 8.060 4.037 1.00 71.43 H new ATOM 0 HB3 TYR A 54 3.685 8.269 4.988 1.00 71.43 H new ATOM 0 HD1 TYR A 54 3.595 8.089 7.469 1.00 11.33 H new ATOM 0 HD2 TYR A 54 0.142 7.362 5.082 1.00 14.52 H new ATOM 0 HE1 TYR A 54 2.511 6.987 9.377 1.00 53.51 H new ATOM 0 HE2 TYR A 54 -0.948 6.265 6.990 1.00 41.32 H new ATOM 0 HH TYR A 54 -0.786 5.642 9.102 1.00 34.32 H new ATOM 845 N LEU A 55 3.583 11.245 6.659 1.00 4.41 N ATOM 846 CA LEU A 55 3.774 11.833 7.981 1.00 63.14 C ATOM 847 C LEU A 55 3.683 13.354 7.919 1.00 52.34 C ATOM 848 O LEU A 55 2.681 13.943 8.328 1.00 64.34 O ATOM 849 CB LEU A 55 5.129 11.415 8.555 1.00 11.14 C ATOM 850 CG LEU A 55 5.347 9.912 8.736 1.00 52.43 C ATOM 851 CD1 LEU A 55 6.735 9.637 9.292 1.00 0.34 C ATOM 852 CD2 LEU A 55 4.279 9.324 9.646 1.00 12.13 C ATOM 0 H LEU A 55 4.353 11.407 6.010 1.00 4.41 H new ATOM 0 HA LEU A 55 2.981 11.467 8.633 1.00 63.14 H new ATOM 0 HB2 LEU A 55 5.912 11.799 7.901 1.00 11.14 H new ATOM 0 HB3 LEU A 55 5.256 11.899 9.523 1.00 11.14 H new ATOM 0 HG LEU A 55 5.268 9.433 7.760 1.00 52.43 H new ATOM 0 HD11 LEU A 55 6.872 8.563 9.414 1.00 0.34 H new ATOM 0 HD12 LEU A 55 7.486 10.022 8.602 1.00 0.34 H new ATOM 0 HD13 LEU A 55 6.844 10.129 10.259 1.00 0.34 H new ATOM 0 HD21 LEU A 55 4.450 8.254 9.763 1.00 12.13 H new ATOM 0 HD22 LEU A 55 4.325 9.808 10.622 1.00 12.13 H new ATOM 0 HD23 LEU A 55 3.295 9.488 9.206 1.00 12.13 H new ATOM 864 N ILE A 56 4.733 13.984 7.403 1.00 12.41 N ATOM 865 CA ILE A 56 4.769 15.437 7.285 1.00 61.35 C ATOM 866 C ILE A 56 4.872 15.867 5.825 1.00 24.31 C ATOM 867 O ILE A 56 5.359 15.116 4.980 1.00 22.13 O ATOM 868 CB ILE A 56 5.951 16.036 8.069 1.00 13.35 C ATOM 869 CG1 ILE A 56 5.808 17.557 8.166 1.00 30.42 C ATOM 870 CG2 ILE A 56 7.269 15.664 7.408 1.00 23.45 C ATOM 871 CD1 ILE A 56 6.947 18.225 8.904 1.00 63.25 C ATOM 0 H ILE A 56 5.570 13.512 7.060 1.00 12.41 H new ATOM 0 HA ILE A 56 3.836 15.811 7.707 1.00 61.35 H new ATOM 0 HB ILE A 56 5.945 15.624 9.078 1.00 13.35 H new ATOM 0 HG12 ILE A 56 5.744 17.973 7.160 1.00 30.42 H new ATOM 0 HG13 ILE A 56 4.871 17.794 8.669 1.00 30.42 H new ATOM 0 HG21 ILE A 56 8.095 16.095 7.974 1.00 23.45 H new ATOM 0 HG22 ILE A 56 7.372 14.579 7.386 1.00 23.45 H new ATOM 0 HG23 ILE A 56 7.287 16.051 6.389 1.00 23.45 H new ATOM 0 HD11 ILE A 56 6.779 19.302 8.934 1.00 63.25 H new ATOM 0 HD12 ILE A 56 6.999 17.837 9.921 1.00 63.25 H new ATOM 0 HD13 ILE A 56 7.885 18.018 8.389 1.00 63.25 H new ATOM 883 N GLN A 57 4.413 17.080 5.537 1.00 15.05 N ATOM 884 CA GLN A 57 4.455 17.610 4.180 1.00 55.31 C ATOM 885 C GLN A 57 5.790 18.293 3.903 1.00 11.01 C ATOM 886 O GLN A 57 6.577 18.562 4.811 1.00 41.13 O ATOM 887 CB GLN A 57 3.308 18.599 3.960 1.00 32.51 C ATOM 888 CG GLN A 57 2.144 18.015 3.174 1.00 4.53 C ATOM 889 CD GLN A 57 1.130 19.066 2.768 1.00 51.02 C ATOM 890 OE1 GLN A 57 -0.052 18.964 3.097 1.00 53.31 O ATOM 891 NE2 GLN A 57 1.587 20.084 2.048 1.00 24.11 N ATOM 0 H GLN A 57 4.008 17.714 6.225 1.00 15.05 H new ATOM 0 HA GLN A 57 4.344 16.775 3.488 1.00 55.31 H new ATOM 0 HB2 GLN A 57 2.945 18.943 4.928 1.00 32.51 H new ATOM 0 HB3 GLN A 57 3.689 19.474 3.433 1.00 32.51 H new ATOM 0 HG2 GLN A 57 2.525 17.519 2.281 1.00 4.53 H new ATOM 0 HG3 GLN A 57 1.650 17.252 3.776 1.00 4.53 H new ATOM 0 HE21 GLN A 57 2.575 20.129 1.798 1.00 24.11 H new ATOM 0 HE22 GLN A 57 0.950 20.821 1.745 1.00 24.11 H new ATOM 900 N PRO A 58 6.053 18.580 2.620 1.00 44.33 N ATOM 901 CA PRO A 58 7.294 19.236 2.194 1.00 74.42 C ATOM 902 C PRO A 58 7.360 20.693 2.636 1.00 45.42 C ATOM 903 O PRO A 58 8.385 21.151 3.141 1.00 13.32 O ATOM 904 CB PRO A 58 7.238 19.142 0.667 1.00 60.21 C ATOM 905 CG PRO A 58 5.787 19.044 0.346 1.00 35.41 C ATOM 906 CD PRO A 58 5.161 18.288 1.486 1.00 53.23 C ATOM 0 HA PRO A 58 8.175 18.766 2.632 1.00 74.42 H new ATOM 0 HB2 PRO A 58 7.688 20.018 0.200 1.00 60.21 H new ATOM 0 HB3 PRO A 58 7.783 18.271 0.304 1.00 60.21 H new ATOM 0 HG2 PRO A 58 5.342 20.034 0.243 1.00 35.41 H new ATOM 0 HG3 PRO A 58 5.631 18.525 -0.599 1.00 35.41 H new ATOM 0 HD2 PRO A 58 4.142 18.624 1.679 1.00 53.23 H new ATOM 0 HD3 PRO A 58 5.110 17.219 1.279 1.00 53.23 H new ATOM 914 N GLU A 59 6.262 21.417 2.442 1.00 20.23 N ATOM 915 CA GLU A 59 6.198 22.823 2.821 1.00 12.35 C ATOM 916 C GLU A 59 6.385 22.990 4.327 1.00 45.23 C ATOM 917 O GLU A 59 6.987 23.962 4.784 1.00 23.10 O ATOM 918 CB GLU A 59 4.860 23.429 2.393 1.00 52.40 C ATOM 919 CG GLU A 59 4.811 23.820 0.925 1.00 13.15 C ATOM 920 CD GLU A 59 3.419 24.219 0.474 1.00 2.43 C ATOM 921 OE1 GLU A 59 2.720 24.907 1.248 1.00 41.45 O ATOM 922 OE2 GLU A 59 3.029 23.844 -0.651 1.00 2.10 O ATOM 0 H GLU A 59 5.405 21.053 2.025 1.00 20.23 H new ATOM 0 HA GLU A 59 7.006 23.347 2.311 1.00 12.35 H new ATOM 0 HB2 GLU A 59 4.064 22.712 2.596 1.00 52.40 H new ATOM 0 HB3 GLU A 59 4.658 24.310 3.002 1.00 52.40 H new ATOM 0 HG2 GLU A 59 5.497 24.649 0.750 1.00 13.15 H new ATOM 0 HG3 GLU A 59 5.160 22.984 0.318 1.00 13.15 H new ATOM 929 N ASP A 60 5.866 22.036 5.091 1.00 54.01 N ATOM 930 CA ASP A 60 5.976 22.076 6.544 1.00 34.25 C ATOM 931 C ASP A 60 7.424 21.889 6.985 1.00 30.42 C ATOM 932 O ASP A 60 7.903 22.576 7.888 1.00 21.33 O ATOM 933 CB ASP A 60 5.094 20.996 7.174 1.00 63.33 C ATOM 934 CG ASP A 60 3.983 21.578 8.025 1.00 42.31 C ATOM 935 OD1 ASP A 60 4.262 22.509 8.810 1.00 64.02 O ATOM 936 OD2 ASP A 60 2.834 21.104 7.906 1.00 43.25 O ATOM 0 H ASP A 60 5.365 21.225 4.728 1.00 54.01 H new ATOM 0 HA ASP A 60 5.636 23.055 6.882 1.00 34.25 H new ATOM 0 HB2 ASP A 60 4.660 20.381 6.386 1.00 63.33 H new ATOM 0 HB3 ASP A 60 5.711 20.339 7.787 1.00 63.33 H new ATOM 941 N LEU A 61 8.116 20.954 6.343 1.00 1.12 N ATOM 942 CA LEU A 61 9.510 20.675 6.669 1.00 4.13 C ATOM 943 C LEU A 61 10.403 21.856 6.300 1.00 33.21 C ATOM 944 O LEU A 61 11.469 22.047 6.884 1.00 24.13 O ATOM 945 CB LEU A 61 9.983 19.416 5.940 1.00 2.22 C ATOM 946 CG LEU A 61 10.715 19.642 4.617 1.00 40.03 C ATOM 947 CD1 LEU A 61 12.204 19.837 4.857 1.00 50.44 C ATOM 948 CD2 LEU A 61 10.474 18.476 3.668 1.00 1.55 C ATOM 0 H LEU A 61 7.734 20.376 5.594 1.00 1.12 H new ATOM 0 HA LEU A 61 9.580 20.513 7.745 1.00 4.13 H new ATOM 0 HB2 LEU A 61 10.642 18.860 6.607 1.00 2.22 H new ATOM 0 HB3 LEU A 61 9.116 18.783 5.749 1.00 2.22 H new ATOM 0 HG LEU A 61 10.321 20.548 4.156 1.00 40.03 H new ATOM 0 HD11 LEU A 61 12.708 19.996 3.904 1.00 50.44 H new ATOM 0 HD12 LEU A 61 12.359 20.704 5.499 1.00 50.44 H new ATOM 0 HD13 LEU A 61 12.614 18.950 5.340 1.00 50.44 H new ATOM 0 HD21 LEU A 61 11.002 18.654 2.731 1.00 1.55 H new ATOM 0 HD22 LEU A 61 10.840 17.555 4.122 1.00 1.55 H new ATOM 0 HD23 LEU A 61 9.406 18.383 3.470 1.00 1.55 H new ATOM 960 N ARG A 62 9.958 22.646 5.329 1.00 51.05 N ATOM 961 CA ARG A 62 10.716 23.809 4.882 1.00 33.23 C ATOM 962 C ARG A 62 10.833 24.843 5.999 1.00 72.55 C ATOM 963 O ARG A 62 11.891 25.439 6.197 1.00 3.12 O ATOM 964 CB ARG A 62 10.050 24.439 3.657 1.00 31.43 C ATOM 965 CG ARG A 62 10.644 25.781 3.264 1.00 41.10 C ATOM 966 CD ARG A 62 11.001 25.821 1.786 1.00 13.02 C ATOM 967 NE ARG A 62 10.548 27.054 1.147 1.00 22.30 N ATOM 968 CZ ARG A 62 9.274 27.318 0.879 1.00 21.15 C ATOM 969 NH1 ARG A 62 8.331 26.441 1.195 1.00 64.44 N ATOM 970 NH2 ARG A 62 8.941 28.462 0.296 1.00 50.11 N ATOM 0 H ARG A 62 9.076 22.502 4.836 1.00 51.05 H new ATOM 0 HA ARG A 62 11.718 23.476 4.611 1.00 33.23 H new ATOM 0 HB2 ARG A 62 10.135 23.753 2.814 1.00 31.43 H new ATOM 0 HB3 ARG A 62 8.986 24.567 3.858 1.00 31.43 H new ATOM 0 HG2 ARG A 62 9.932 26.575 3.489 1.00 41.10 H new ATOM 0 HG3 ARG A 62 11.536 25.974 3.860 1.00 41.10 H new ATOM 0 HD2 ARG A 62 12.081 25.729 1.671 1.00 13.02 H new ATOM 0 HD3 ARG A 62 10.553 24.965 1.281 1.00 13.02 H new ATOM 0 HE ARG A 62 11.248 27.751 0.893 1.00 22.30 H new ATOM 0 HH11 ARG A 62 8.583 25.561 1.645 1.00 64.44 H new ATOM 0 HH12 ARG A 62 7.354 26.646 0.988 1.00 64.44 H new ATOM 0 HH21 ARG A 62 9.663 29.140 0.053 1.00 50.11 H new ATOM 0 HH22 ARG A 62 7.962 28.664 0.091 1.00 50.11 H new ATOM 984 N ASP A 63 9.739 25.049 6.723 1.00 11.34 N ATOM 985 CA ASP A 63 9.719 26.010 7.820 1.00 13.30 C ATOM 986 C ASP A 63 10.660 25.577 8.940 1.00 41.25 C ATOM 987 O ASP A 63 11.325 26.406 9.561 1.00 4.41 O ATOM 988 CB ASP A 63 8.298 26.166 8.364 1.00 54.34 C ATOM 989 CG ASP A 63 7.298 26.517 7.279 1.00 42.40 C ATOM 990 OD1 ASP A 63 7.410 27.620 6.704 1.00 0.23 O ATOM 991 OD2 ASP A 63 6.404 25.690 7.005 1.00 33.34 O ATOM 0 H ASP A 63 8.855 24.564 6.571 1.00 11.34 H new ATOM 0 HA ASP A 63 10.060 26.971 7.434 1.00 13.30 H new ATOM 0 HB2 ASP A 63 7.994 25.238 8.848 1.00 54.34 H new ATOM 0 HB3 ASP A 63 8.288 26.943 9.129 1.00 54.34 H new ATOM 996 N HIS A 64 10.710 24.273 9.192 1.00 4.13 N ATOM 997 CA HIS A 64 11.570 23.730 10.238 1.00 62.32 C ATOM 998 C HIS A 64 13.039 24.011 9.935 1.00 53.44 C ATOM 999 O HIS A 64 13.825 24.303 10.836 1.00 34.23 O ATOM 1000 CB HIS A 64 11.347 22.224 10.380 1.00 75.22 C ATOM 1001 CG HIS A 64 11.548 21.717 11.775 1.00 42.33 C ATOM 1002 ND1 HIS A 64 10.577 21.034 12.475 1.00 14.22 N ATOM 1003 CD2 HIS A 64 12.619 21.796 12.599 1.00 11.01 C ATOM 1004 CE1 HIS A 64 11.040 20.716 13.671 1.00 42.33 C ATOM 1005 NE2 HIS A 64 12.278 21.167 13.771 1.00 72.31 N ATOM 0 H HIS A 64 10.166 23.573 8.687 1.00 4.13 H new ATOM 0 HA HIS A 64 11.311 24.219 11.177 1.00 62.32 H new ATOM 0 HB2 HIS A 64 10.334 21.983 10.057 1.00 75.22 H new ATOM 0 HB3 HIS A 64 12.028 21.699 9.710 1.00 75.22 H new ATOM 0 HD1 HIS A 64 9.646 20.809 12.124 1.00 14.22 H new ATOM 0 HD2 HIS A 64 13.565 22.266 12.376 1.00 11.01 H new ATOM 0 HE1 HIS A 64 10.499 20.179 14.436 1.00 42.33 H new ATOM 1013 N VAL A 65 13.402 23.922 8.659 1.00 25.12 N ATOM 1014 CA VAL A 65 14.776 24.167 8.237 1.00 43.40 C ATOM 1015 C VAL A 65 15.218 25.581 8.599 1.00 61.11 C ATOM 1016 O VAL A 65 16.324 25.788 9.095 1.00 4.32 O ATOM 1017 CB VAL A 65 14.942 23.962 6.720 1.00 43.25 C ATOM 1018 CG1 VAL A 65 16.404 24.089 6.320 1.00 4.41 C ATOM 1019 CG2 VAL A 65 14.382 22.611 6.301 1.00 42.24 C ATOM 0 H VAL A 65 12.764 23.682 7.900 1.00 25.12 H new ATOM 0 HA VAL A 65 15.402 23.447 8.764 1.00 43.40 H new ATOM 0 HB VAL A 65 14.380 24.740 6.203 1.00 43.25 H new ATOM 0 HG11 VAL A 65 16.501 23.941 5.244 1.00 4.41 H new ATOM 0 HG12 VAL A 65 16.769 25.082 6.584 1.00 4.41 H new ATOM 0 HG13 VAL A 65 16.991 23.335 6.844 1.00 4.41 H new ATOM 0 HG21 VAL A 65 14.508 22.483 5.226 1.00 42.24 H new ATOM 0 HG22 VAL A 65 14.915 21.818 6.826 1.00 42.24 H new ATOM 0 HG23 VAL A 65 13.322 22.563 6.551 1.00 42.24 H new ATOM 1029 N ASN A 66 14.345 26.551 8.347 1.00 32.31 N ATOM 1030 CA ASN A 66 14.645 27.946 8.646 1.00 12.25 C ATOM 1031 C ASN A 66 14.839 28.151 10.146 1.00 44.23 C ATOM 1032 O ASN A 66 15.497 29.100 10.573 1.00 50.44 O ATOM 1033 CB ASN A 66 13.521 28.852 8.138 1.00 30.52 C ATOM 1034 CG ASN A 66 13.563 30.232 8.765 1.00 73.04 C ATOM 1035 OD1 ASN A 66 14.216 31.140 8.250 1.00 23.44 O ATOM 1036 ND2 ASN A 66 12.863 30.396 9.881 1.00 1.13 N ATOM 0 H ASN A 66 13.424 26.396 7.936 1.00 32.31 H new ATOM 0 HA ASN A 66 15.573 28.209 8.138 1.00 12.25 H new ATOM 0 HB2 ASN A 66 13.595 28.946 7.055 1.00 30.52 H new ATOM 0 HB3 ASN A 66 12.559 28.388 8.353 1.00 30.52 H new ATOM 0 HD21 ASN A 66 12.852 31.303 10.347 1.00 1.13 H new ATOM 0 HD22 ASN A 66 12.336 29.615 10.272 1.00 1.13 H new ATOM 1043 N ASP A 67 14.264 27.255 10.939 1.00 32.23 N ATOM 1044 CA ASP A 67 14.375 27.336 12.391 1.00 30.41 C ATOM 1045 C ASP A 67 15.832 27.230 12.831 1.00 32.23 C ATOM 1046 O ASP A 67 16.196 27.677 13.918 1.00 12.34 O ATOM 1047 CB ASP A 67 13.549 26.230 13.050 1.00 74.24 C ATOM 1048 CG ASP A 67 13.139 26.579 14.467 1.00 55.43 C ATOM 1049 OD1 ASP A 67 12.477 27.622 14.653 1.00 1.41 O ATOM 1050 OD2 ASP A 67 13.478 25.810 15.389 1.00 21.51 O ATOM 0 H ASP A 67 13.716 26.464 10.601 1.00 32.23 H new ATOM 0 HA ASP A 67 13.988 28.305 12.707 1.00 30.41 H new ATOM 0 HB2 ASP A 67 12.657 26.042 12.453 1.00 74.24 H new ATOM 0 HB3 ASP A 67 14.127 25.306 13.059 1.00 74.24 H new ATOM 1055 N MET A 68 16.660 26.634 11.980 1.00 61.02 N ATOM 1056 CA MET A 68 18.077 26.470 12.281 1.00 24.45 C ATOM 1057 C MET A 68 18.813 27.802 12.177 1.00 25.51 C ATOM 1058 O MET A 68 19.953 27.929 12.623 1.00 31.42 O ATOM 1059 CB MET A 68 18.708 25.449 11.332 1.00 51.33 C ATOM 1060 CG MET A 68 18.288 24.016 11.614 1.00 71.11 C ATOM 1061 SD MET A 68 19.427 23.164 12.721 1.00 22.45 S ATOM 1062 CE MET A 68 18.935 23.845 14.303 1.00 33.52 C ATOM 0 H MET A 68 16.374 26.257 11.077 1.00 61.02 H new ATOM 0 HA MET A 68 18.165 26.106 13.305 1.00 24.45 H new ATOM 0 HB2 MET A 68 18.438 25.703 10.307 1.00 51.33 H new ATOM 0 HB3 MET A 68 19.793 25.521 11.403 1.00 51.33 H new ATOM 0 HG2 MET A 68 17.290 24.014 12.053 1.00 71.11 H new ATOM 0 HG3 MET A 68 18.224 23.469 10.674 1.00 71.11 H new ATOM 0 HE1 MET A 68 19.196 23.145 15.097 1.00 33.52 H new ATOM 0 HE2 MET A 68 19.451 24.791 14.468 1.00 33.52 H new ATOM 0 HE3 MET A 68 17.858 24.014 14.307 1.00 33.52 H new ATOM 1072 N GLY A 69 18.154 28.792 11.584 1.00 2.41 N ATOM 1073 CA GLY A 69 18.762 30.101 11.432 1.00 42.33 C ATOM 1074 C GLY A 69 19.406 30.287 10.072 1.00 71.30 C ATOM 1075 O GLY A 69 19.675 31.413 9.653 1.00 73.34 O ATOM 0 H GLY A 69 17.210 28.711 11.206 1.00 2.41 H new ATOM 0 HA2 GLY A 69 18.004 30.870 11.580 1.00 42.33 H new ATOM 0 HA3 GLY A 69 19.514 30.241 12.209 1.00 42.33 H new ATOM 1079 N PHE A 70 19.656 29.179 9.381 1.00 12.24 N ATOM 1080 CA PHE A 70 20.275 29.224 8.062 1.00 51.42 C ATOM 1081 C PHE A 70 19.223 29.425 6.974 1.00 24.43 C ATOM 1082 O PHE A 70 18.027 29.279 7.220 1.00 34.40 O ATOM 1083 CB PHE A 70 21.059 27.937 7.798 1.00 34.14 C ATOM 1084 CG PHE A 70 21.901 27.499 8.962 1.00 2.32 C ATOM 1085 CD1 PHE A 70 23.036 28.210 9.319 1.00 61.13 C ATOM 1086 CD2 PHE A 70 21.558 26.378 9.700 1.00 23.11 C ATOM 1087 CE1 PHE A 70 23.814 27.809 10.389 1.00 74.23 C ATOM 1088 CE2 PHE A 70 22.332 25.972 10.771 1.00 13.24 C ATOM 1089 CZ PHE A 70 23.460 26.689 11.117 1.00 43.43 C ATOM 0 H PHE A 70 19.439 28.239 9.713 1.00 12.24 H new ATOM 0 HA PHE A 70 20.962 30.070 8.040 1.00 51.42 H new ATOM 0 HB2 PHE A 70 20.359 27.140 7.546 1.00 34.14 H new ATOM 0 HB3 PHE A 70 21.702 28.084 6.930 1.00 34.14 H new ATOM 0 HD1 PHE A 70 23.316 29.087 8.755 1.00 61.13 H new ATOM 0 HD2 PHE A 70 20.675 25.815 9.436 1.00 23.11 H new ATOM 0 HE1 PHE A 70 24.697 28.370 10.656 1.00 74.23 H new ATOM 0 HE2 PHE A 70 22.055 25.095 11.337 1.00 13.24 H new ATOM 0 HZ PHE A 70 24.065 26.375 11.955 1.00 43.43 H new ATOM 1099 N GLU A 71 19.681 29.760 5.772 1.00 13.40 N ATOM 1100 CA GLU A 71 18.779 29.982 4.647 1.00 4.23 C ATOM 1101 C GLU A 71 18.925 28.875 3.607 1.00 42.41 C ATOM 1102 O GLU A 71 20.024 28.604 3.124 1.00 21.43 O ATOM 1103 CB GLU A 71 19.057 31.342 4.003 1.00 14.35 C ATOM 1104 CG GLU A 71 19.245 32.465 5.010 1.00 54.12 C ATOM 1105 CD GLU A 71 19.186 33.838 4.369 1.00 0.34 C ATOM 1106 OE1 GLU A 71 20.124 34.183 3.620 1.00 11.32 O ATOM 1107 OE2 GLU A 71 18.203 34.568 4.617 1.00 24.22 O ATOM 0 H GLU A 71 20.669 29.884 5.552 1.00 13.40 H new ATOM 0 HA GLU A 71 17.757 29.969 5.025 1.00 4.23 H new ATOM 0 HB2 GLU A 71 19.952 31.266 3.385 1.00 14.35 H new ATOM 0 HB3 GLU A 71 18.231 31.596 3.338 1.00 14.35 H new ATOM 0 HG2 GLU A 71 18.474 32.393 5.777 1.00 54.12 H new ATOM 0 HG3 GLU A 71 20.206 32.343 5.510 1.00 54.12 H new ATOM 1114 N ALA A 72 17.808 28.240 3.267 1.00 45.32 N ATOM 1115 CA ALA A 72 17.811 27.164 2.283 1.00 13.53 C ATOM 1116 C ALA A 72 16.907 27.499 1.102 1.00 74.12 C ATOM 1117 O ALA A 72 15.832 28.074 1.274 1.00 43.14 O ATOM 1118 CB ALA A 72 17.376 25.858 2.930 1.00 70.52 C ATOM 0 H ALA A 72 16.890 28.452 3.658 1.00 45.32 H new ATOM 0 HA ALA A 72 18.828 27.050 1.907 1.00 13.53 H new ATOM 0 HB1 ALA A 72 17.383 25.063 2.185 1.00 70.52 H new ATOM 0 HB2 ALA A 72 18.064 25.605 3.737 1.00 70.52 H new ATOM 0 HB3 ALA A 72 16.369 25.969 3.333 1.00 70.52 H new ATOM 1124 N ALA A 73 17.349 27.135 -0.097 1.00 41.45 N ATOM 1125 CA ALA A 73 16.579 27.396 -1.307 1.00 71.02 C ATOM 1126 C ALA A 73 16.364 26.116 -2.107 1.00 72.15 C ATOM 1127 O ALA A 73 17.260 25.278 -2.208 1.00 24.20 O ATOM 1128 CB ALA A 73 17.277 28.444 -2.162 1.00 35.14 C ATOM 0 H ALA A 73 18.237 26.658 -0.257 1.00 41.45 H new ATOM 0 HA ALA A 73 15.602 27.777 -1.011 1.00 71.02 H new ATOM 0 HB1 ALA A 73 16.691 28.629 -3.062 1.00 35.14 H new ATOM 0 HB2 ALA A 73 17.374 29.370 -1.596 1.00 35.14 H new ATOM 0 HB3 ALA A 73 18.267 28.085 -2.442 1.00 35.14 H new