USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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: S 9 THR OG1 : rot -140:sc= 0.382 USER MOD Set 1.2: S 12 GLN : amide:sc= -4.85! C(o=-4.5!,f=-9.2!) USER MOD Single : S 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 2 SER OG : rot 180:sc= 0 USER MOD Single : S 5 TYR OH : rot 180:sc= 0 USER MOD Single : S 6 SER OG : rot 39:sc= -0.302 USER MOD Single : S 7 SER OG : rot -57:sc= 0.63 USER MOD Single : S 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 18 THR OG1 : rot 100:sc= 0.851 USER MOD Single : S 19 LYS NZ :NH3+ -171:sc= -0.817 (180deg=-1.47) USER MOD Single : S 21 ASN : amide:sc=-0.00732 X(o=-0.0073,f=-0.0073) USER MOD Single : S 23 SER OG : rot 180:sc= 0.169 USER MOD Single : S 28 LYS NZ :NH3+ -148:sc= -0.681 (180deg=-3.24!) USER MOD Single : S 29 ASN : amide:sc= -1.41 K(o=-1.4,f=-8!) USER MOD Single : S 33 GLN : amide:sc= -0.44 X(o=-0.44,f=-0.33) USER MOD Single : S 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 42 SER OG : rot 180:sc= 0 USER MOD Single : S 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY S 1 23.115 13.832 28.037 1.00 0.00 N ATOM 2 CA GLY S 1 23.636 12.575 28.646 1.00 0.00 C ATOM 3 C GLY S 1 25.038 12.288 28.106 1.00 0.00 C ATOM 4 O GLY S 1 25.978 13.007 28.378 1.00 0.00 O ATOM 0 H1 GLY S 1 22.162 14.027 28.404 1.00 0.00 H new ATOM 0 H2 GLY S 1 23.747 14.622 28.278 1.00 0.00 H new ATOM 0 H3 GLY S 1 23.072 13.725 27.003 1.00 0.00 H new ATOM 0 HA2 GLY S 1 23.665 12.670 29.731 1.00 0.00 H new ATOM 0 HA3 GLY S 1 22.969 11.744 28.416 1.00 0.00 H new ATOM 10 N SER S 2 25.186 11.238 27.343 1.00 0.00 N ATOM 11 CA SER S 2 26.528 10.905 26.787 1.00 0.00 C ATOM 12 C SER S 2 26.874 11.852 25.634 1.00 0.00 C ATOM 13 O SER S 2 26.006 12.434 25.014 1.00 0.00 O ATOM 14 CB SER S 2 26.400 9.470 26.280 1.00 0.00 C ATOM 15 OG SER S 2 27.147 8.604 27.125 1.00 0.00 O ATOM 0 H SER S 2 24.436 10.598 27.081 1.00 0.00 H new ATOM 0 HA SER S 2 27.319 11.007 27.530 1.00 0.00 H new ATOM 0 HB2 SER S 2 25.352 9.169 26.267 1.00 0.00 H new ATOM 0 HB3 SER S 2 26.765 9.400 25.255 1.00 0.00 H new ATOM 0 HG SER S 2 27.065 7.682 26.803 1.00 0.00 H new ATOM 21 N ALA S 3 28.136 12.014 25.344 1.00 0.00 N ATOM 22 CA ALA S 3 28.535 12.926 24.233 1.00 0.00 C ATOM 23 C ALA S 3 28.678 12.139 22.928 1.00 0.00 C ATOM 24 O ALA S 3 29.188 11.037 22.908 1.00 0.00 O ATOM 25 CB ALA S 3 29.885 13.503 24.662 1.00 0.00 C ATOM 0 H ALA S 3 28.908 11.555 25.827 1.00 0.00 H new ATOM 0 HA ALA S 3 27.796 13.707 24.053 1.00 0.00 H new ATOM 0 HB1 ALA S 3 30.249 14.187 23.895 1.00 0.00 H new ATOM 0 HB2 ALA S 3 29.768 14.041 25.603 1.00 0.00 H new ATOM 0 HB3 ALA S 3 30.602 12.692 24.794 1.00 0.00 H new ATOM 31 N ASP S 4 28.233 12.700 21.835 1.00 0.00 N ATOM 32 CA ASP S 4 28.344 11.985 20.528 1.00 0.00 C ATOM 33 C ASP S 4 29.064 12.860 19.498 1.00 0.00 C ATOM 34 O ASP S 4 30.275 12.885 19.430 1.00 0.00 O ATOM 35 CB ASP S 4 26.906 11.697 20.069 1.00 0.00 C ATOM 36 CG ASP S 4 25.970 12.823 20.520 1.00 0.00 C ATOM 37 OD1 ASP S 4 25.670 12.881 21.701 1.00 0.00 O ATOM 38 OD2 ASP S 4 25.573 13.610 19.676 1.00 0.00 O ATOM 0 H ASP S 4 27.798 13.621 21.790 1.00 0.00 H new ATOM 0 HA ASP S 4 28.920 11.065 20.631 1.00 0.00 H new ATOM 0 HB2 ASP S 4 26.875 11.602 18.984 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.568 10.746 20.482 1.00 0.00 H new ATOM 43 N TYR S 5 28.321 13.564 18.691 1.00 0.00 N ATOM 44 CA TYR S 5 28.944 14.426 17.639 1.00 0.00 C ATOM 45 C TYR S 5 30.016 15.327 18.234 1.00 0.00 C ATOM 46 O TYR S 5 30.986 15.629 17.570 1.00 0.00 O ATOM 47 CB TYR S 5 27.798 15.274 17.089 1.00 0.00 C ATOM 48 CG TYR S 5 26.618 14.383 16.826 1.00 0.00 C ATOM 49 CD1 TYR S 5 26.832 13.082 16.372 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.319 14.852 17.051 1.00 0.00 C ATOM 51 CE1 TYR S 5 25.737 12.238 16.135 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.226 14.013 16.817 1.00 0.00 C ATOM 53 CZ TYR S 5 24.434 12.705 16.359 1.00 0.00 C ATOM 54 OH TYR S 5 23.356 11.874 16.129 1.00 0.00 O ATOM 0 H TYR S 5 27.301 13.582 18.712 1.00 0.00 H new ATOM 0 HA TYR S 5 29.429 13.827 16.868 1.00 0.00 H new ATOM 0 HB2 TYR S 5 27.530 16.054 17.802 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.106 15.774 16.170 1.00 0.00 H new ATOM 0 HD1 TYR S 5 27.837 12.725 16.203 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.161 15.860 17.405 1.00 0.00 H new ATOM 0 HE1 TYR S 5 25.897 11.230 15.781 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.222 14.372 16.989 1.00 0.00 H new ATOM 0 HH TYR S 5 22.525 12.351 16.334 1.00 0.00 H new ATOM 64 N SER S 6 29.826 15.748 19.468 1.00 0.00 N ATOM 65 CA SER S 6 30.806 16.649 20.172 1.00 0.00 C ATOM 66 C SER S 6 31.967 17.051 19.261 1.00 0.00 C ATOM 67 O SER S 6 32.084 18.193 18.858 1.00 0.00 O ATOM 68 CB SER S 6 31.317 15.825 21.351 1.00 0.00 C ATOM 69 OG SER S 6 31.103 14.444 21.087 1.00 0.00 O ATOM 0 H SER S 6 29.012 15.498 20.030 1.00 0.00 H new ATOM 0 HA SER S 6 30.334 17.581 20.482 1.00 0.00 H new ATOM 0 HB2 SER S 6 32.378 16.016 21.511 1.00 0.00 H new ATOM 0 HB3 SER S 6 30.800 16.117 22.265 1.00 0.00 H new ATOM 0 HG SER S 6 31.288 14.259 20.143 1.00 0.00 H new ATOM 75 N SER S 7 32.819 16.123 18.917 1.00 0.00 N ATOM 76 CA SER S 7 33.952 16.466 18.020 1.00 0.00 C ATOM 77 C SER S 7 34.441 15.236 17.243 1.00 0.00 C ATOM 78 O SER S 7 35.627 14.974 17.188 1.00 0.00 O ATOM 79 CB SER S 7 35.049 16.976 18.954 1.00 0.00 C ATOM 80 OG SER S 7 36.160 17.411 18.183 1.00 0.00 O ATOM 0 H SER S 7 32.778 15.149 19.218 1.00 0.00 H new ATOM 0 HA SER S 7 33.663 17.204 17.271 1.00 0.00 H new ATOM 0 HB2 SER S 7 34.671 17.797 19.563 1.00 0.00 H new ATOM 0 HB3 SER S 7 35.355 16.186 19.639 1.00 0.00 H new ATOM 0 HG SER S 7 36.471 16.676 17.614 1.00 0.00 H new ATOM 86 N LEU S 8 33.565 14.480 16.617 1.00 0.00 N ATOM 87 CA LEU S 8 34.079 13.300 15.845 1.00 0.00 C ATOM 88 C LEU S 8 34.966 13.817 14.726 1.00 0.00 C ATOM 89 O LEU S 8 35.026 15.002 14.468 1.00 0.00 O ATOM 90 CB LEU S 8 32.891 12.541 15.201 1.00 0.00 C ATOM 91 CG LEU S 8 31.586 12.750 15.964 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.589 11.663 15.556 1.00 0.00 C ATOM 93 CD2 LEU S 8 31.871 12.633 17.455 1.00 0.00 C ATOM 0 H LEU S 8 32.555 14.620 16.605 1.00 0.00 H new ATOM 0 HA LEU S 8 34.627 12.634 16.512 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.765 12.876 14.171 1.00 0.00 H new ATOM 0 HB3 LEU S 8 33.121 11.476 15.164 1.00 0.00 H new ATOM 0 HG LEU S 8 31.171 13.732 15.738 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.654 11.806 16.097 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.401 11.725 14.484 1.00 0.00 H new ATOM 0 HD13 LEU S 8 31.001 10.683 15.796 1.00 0.00 H new ATOM 0 HD21 LEU S 8 30.947 12.780 18.015 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.273 11.643 17.672 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.597 13.392 17.747 1.00 0.00 H new ATOM 105 N THR S 9 35.621 12.946 14.028 1.00 0.00 N ATOM 106 CA THR S 9 36.454 13.412 12.898 1.00 0.00 C ATOM 107 C THR S 9 35.501 13.786 11.766 1.00 0.00 C ATOM 108 O THR S 9 34.388 13.302 11.708 1.00 0.00 O ATOM 109 CB THR S 9 37.324 12.214 12.511 1.00 0.00 C ATOM 110 OG1 THR S 9 37.254 11.230 13.534 1.00 0.00 O ATOM 111 CG2 THR S 9 38.772 12.667 12.340 1.00 0.00 C ATOM 0 H THR S 9 35.617 11.939 14.188 1.00 0.00 H new ATOM 0 HA THR S 9 37.079 14.274 13.131 1.00 0.00 H new ATOM 0 HB THR S 9 36.964 11.792 11.573 1.00 0.00 H new ATOM 0 HG1 THR S 9 38.141 10.837 13.671 1.00 0.00 H new ATOM 0 HG21 THR S 9 39.390 11.813 12.064 1.00 0.00 H new ATOM 0 HG22 THR S 9 38.827 13.422 11.556 1.00 0.00 H new ATOM 0 HG23 THR S 9 39.134 13.090 13.277 1.00 0.00 H new ATOM 119 N VAL S 10 35.893 14.650 10.880 1.00 0.00 N ATOM 120 CA VAL S 10 34.950 15.034 9.792 1.00 0.00 C ATOM 121 C VAL S 10 34.404 13.770 9.123 1.00 0.00 C ATOM 122 O VAL S 10 33.305 13.753 8.603 1.00 0.00 O ATOM 123 CB VAL S 10 35.756 15.890 8.812 1.00 0.00 C ATOM 124 CG1 VAL S 10 34.791 16.619 7.879 1.00 0.00 C ATOM 125 CG2 VAL S 10 36.574 16.926 9.582 1.00 0.00 C ATOM 0 H VAL S 10 36.807 15.102 10.857 1.00 0.00 H new ATOM 0 HA VAL S 10 34.092 15.594 10.163 1.00 0.00 H new ATOM 0 HB VAL S 10 36.426 15.249 8.239 1.00 0.00 H new ATOM 0 HG11 VAL S 10 35.357 17.232 7.177 1.00 0.00 H new ATOM 0 HG12 VAL S 10 34.197 15.890 7.328 1.00 0.00 H new ATOM 0 HG13 VAL S 10 34.129 17.256 8.466 1.00 0.00 H new ATOM 0 HG21 VAL S 10 37.146 17.533 8.880 1.00 0.00 H new ATOM 0 HG22 VAL S 10 35.903 17.568 10.154 1.00 0.00 H new ATOM 0 HG23 VAL S 10 37.257 16.418 10.262 1.00 0.00 H new ATOM 135 N VAL S 11 35.162 12.709 9.147 1.00 0.00 N ATOM 136 CA VAL S 11 34.695 11.436 8.528 1.00 0.00 C ATOM 137 C VAL S 11 33.517 10.848 9.323 1.00 0.00 C ATOM 138 O VAL S 11 32.525 10.426 8.758 1.00 0.00 O ATOM 139 CB VAL S 11 35.915 10.510 8.594 1.00 0.00 C ATOM 140 CG1 VAL S 11 35.471 9.049 8.499 1.00 0.00 C ATOM 141 CG2 VAL S 11 36.856 10.831 7.431 1.00 0.00 C ATOM 0 H VAL S 11 36.089 12.668 9.571 1.00 0.00 H new ATOM 0 HA VAL S 11 34.336 11.574 7.508 1.00 0.00 H new ATOM 0 HB VAL S 11 36.431 10.665 9.542 1.00 0.00 H new ATOM 0 HG11 VAL S 11 36.345 8.399 8.547 1.00 0.00 H new ATOM 0 HG12 VAL S 11 34.801 8.818 9.327 1.00 0.00 H new ATOM 0 HG13 VAL S 11 34.950 8.888 7.555 1.00 0.00 H new ATOM 0 HG21 VAL S 11 37.725 10.175 7.474 1.00 0.00 H new ATOM 0 HG22 VAL S 11 36.333 10.679 6.487 1.00 0.00 H new ATOM 0 HG23 VAL S 11 37.181 11.869 7.502 1.00 0.00 H new ATOM 151 N GLN S 12 33.609 10.824 10.628 1.00 0.00 N ATOM 152 CA GLN S 12 32.468 10.259 11.426 1.00 0.00 C ATOM 153 C GLN S 12 31.296 11.227 11.378 1.00 0.00 C ATOM 154 O GLN S 12 30.162 10.833 11.207 1.00 0.00 O ATOM 155 CB GLN S 12 32.908 10.073 12.899 1.00 0.00 C ATOM 156 CG GLN S 12 34.406 10.296 13.093 1.00 0.00 C ATOM 157 CD GLN S 12 35.186 9.327 12.201 1.00 0.00 C ATOM 158 OE1 GLN S 12 34.600 8.559 11.465 1.00 0.00 O ATOM 159 NE2 GLN S 12 36.489 9.322 12.242 1.00 0.00 N ATOM 0 H GLN S 12 34.404 11.162 11.170 1.00 0.00 H new ATOM 0 HA GLN S 12 32.174 9.297 11.007 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.355 10.768 13.531 1.00 0.00 H new ATOM 0 HB3 GLN S 12 32.648 9.067 13.229 1.00 0.00 H new ATOM 0 HG2 GLN S 12 34.666 11.325 12.845 1.00 0.00 H new ATOM 0 HG3 GLN S 12 34.675 10.142 14.138 1.00 0.00 H new ATOM 0 HE21 GLN S 12 36.982 9.967 12.860 1.00 0.00 H new ATOM 0 HE22 GLN S 12 37.015 8.674 11.656 1.00 0.00 H new ATOM 168 N LEU S 13 31.563 12.496 11.511 1.00 0.00 N ATOM 169 CA LEU S 13 30.456 13.489 11.469 1.00 0.00 C ATOM 170 C LEU S 13 29.709 13.320 10.146 1.00 0.00 C ATOM 171 O LEU S 13 28.489 13.291 10.097 1.00 0.00 O ATOM 172 CB LEU S 13 31.140 14.863 11.529 1.00 0.00 C ATOM 173 CG LEU S 13 32.091 14.956 12.726 1.00 0.00 C ATOM 174 CD1 LEU S 13 33.095 16.080 12.476 1.00 0.00 C ATOM 175 CD2 LEU S 13 31.303 15.263 13.997 1.00 0.00 C ATOM 0 H LEU S 13 32.496 12.886 11.646 1.00 0.00 H new ATOM 0 HA LEU S 13 29.741 13.370 12.283 1.00 0.00 H new ATOM 0 HB2 LEU S 13 31.694 15.037 10.607 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.385 15.646 11.600 1.00 0.00 H new ATOM 0 HG LEU S 13 32.611 14.006 12.848 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.777 16.154 13.323 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.663 15.866 11.571 1.00 0.00 H new ATOM 0 HD13 LEU S 13 32.562 17.023 12.355 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.987 15.327 14.843 1.00 0.00 H new ATOM 0 HD22 LEU S 13 30.780 16.212 13.880 1.00 0.00 H new ATOM 0 HD23 LEU S 13 30.578 14.469 14.176 1.00 0.00 H new ATOM 187 N LYS S 14 30.437 13.172 9.073 1.00 0.00 N ATOM 188 CA LYS S 14 29.783 12.968 7.754 1.00 0.00 C ATOM 189 C LYS S 14 29.108 11.597 7.731 1.00 0.00 C ATOM 190 O LYS S 14 28.090 11.406 7.096 1.00 0.00 O ATOM 191 CB LYS S 14 30.917 13.030 6.730 1.00 0.00 C ATOM 192 CG LYS S 14 31.081 14.467 6.231 1.00 0.00 C ATOM 193 CD LYS S 14 30.242 14.668 4.966 1.00 0.00 C ATOM 194 CE LYS S 14 30.582 16.021 4.338 1.00 0.00 C ATOM 195 NZ LYS S 14 29.965 15.981 2.982 1.00 0.00 N ATOM 0 H LYS S 14 31.457 13.184 9.055 1.00 0.00 H new ATOM 0 HA LYS S 14 29.016 13.713 7.544 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.847 12.683 7.181 1.00 0.00 H new ATOM 0 HB3 LYS S 14 30.701 12.366 5.893 1.00 0.00 H new ATOM 0 HG2 LYS S 14 30.767 15.169 7.003 1.00 0.00 H new ATOM 0 HG3 LYS S 14 32.131 14.672 6.020 1.00 0.00 H new ATOM 0 HD2 LYS S 14 30.439 13.865 4.255 1.00 0.00 H new ATOM 0 HD3 LYS S 14 29.181 14.625 5.210 1.00 0.00 H new ATOM 0 HE2 LYS S 14 30.181 16.843 4.930 1.00 0.00 H new ATOM 0 HE3 LYS S 14 31.660 16.168 4.277 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 30.155 16.876 2.488 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 30.371 15.192 2.439 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 28.938 15.847 3.072 1.00 0.00 H new ATOM 209 N ASP S 15 29.668 10.636 8.423 1.00 0.00 N ATOM 210 CA ASP S 15 29.048 9.281 8.434 1.00 0.00 C ATOM 211 C ASP S 15 27.702 9.314 9.167 1.00 0.00 C ATOM 212 O ASP S 15 26.704 8.832 8.661 1.00 0.00 O ATOM 213 CB ASP S 15 30.044 8.393 9.181 1.00 0.00 C ATOM 214 CG ASP S 15 30.628 7.359 8.216 1.00 0.00 C ATOM 215 OD1 ASP S 15 31.391 7.752 7.348 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.303 6.192 8.361 1.00 0.00 O ATOM 0 H ASP S 15 30.520 10.732 8.975 1.00 0.00 H new ATOM 0 HA ASP S 15 28.849 8.914 7.427 1.00 0.00 H new ATOM 0 HB2 ASP S 15 30.842 9.001 9.606 1.00 0.00 H new ATOM 0 HB3 ASP S 15 29.548 7.891 10.012 1.00 0.00 H new ATOM 221 N LEU S 16 27.648 9.878 10.348 1.00 0.00 N ATOM 222 CA LEU S 16 26.345 9.920 11.062 1.00 0.00 C ATOM 223 C LEU S 16 25.350 10.782 10.285 1.00 0.00 C ATOM 224 O LEU S 16 24.210 10.403 10.106 1.00 0.00 O ATOM 225 CB LEU S 16 26.593 10.504 12.464 1.00 0.00 C ATOM 226 CG LEU S 16 27.680 11.578 12.472 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.114 12.853 13.094 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.851 11.082 13.324 1.00 0.00 C ATOM 0 H LEU S 16 28.436 10.302 10.837 1.00 0.00 H new ATOM 0 HA LEU S 16 25.922 8.919 11.147 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.665 10.930 12.845 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.877 9.700 13.143 1.00 0.00 H new ATOM 0 HG LEU S 16 28.016 11.782 11.455 1.00 0.00 H new ATOM 0 HD11 LEU S 16 27.883 13.625 13.104 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.262 13.197 12.507 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.792 12.648 14.115 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.636 11.838 13.339 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.507 10.895 14.341 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.245 10.159 12.899 1.00 0.00 H new ATOM 240 N LEU S 17 25.762 11.928 9.802 1.00 0.00 N ATOM 241 CA LEU S 17 24.811 12.777 9.029 1.00 0.00 C ATOM 242 C LEU S 17 24.403 12.053 7.747 1.00 0.00 C ATOM 243 O LEU S 17 23.272 12.141 7.307 1.00 0.00 O ATOM 244 CB LEU S 17 25.587 14.067 8.733 1.00 0.00 C ATOM 245 CG LEU S 17 25.317 15.163 9.793 1.00 0.00 C ATOM 246 CD1 LEU S 17 24.834 16.434 9.119 1.00 0.00 C ATOM 247 CD2 LEU S 17 24.248 14.755 10.816 1.00 0.00 C ATOM 0 H LEU S 17 26.703 12.307 9.909 1.00 0.00 H new ATOM 0 HA LEU S 17 23.889 12.990 9.569 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.654 13.849 8.701 1.00 0.00 H new ATOM 0 HB3 LEU S 17 25.308 14.440 7.747 1.00 0.00 H new ATOM 0 HG LEU S 17 26.263 15.316 10.313 1.00 0.00 H new ATOM 0 HD11 LEU S 17 24.647 17.198 9.874 1.00 0.00 H new ATOM 0 HD12 LEU S 17 25.595 16.789 8.424 1.00 0.00 H new ATOM 0 HD13 LEU S 17 23.912 16.229 8.574 1.00 0.00 H new ATOM 0 HD21 LEU S 17 24.103 15.563 11.533 1.00 0.00 H new ATOM 0 HD22 LEU S 17 23.309 14.554 10.300 1.00 0.00 H new ATOM 0 HD23 LEU S 17 24.572 13.857 11.343 1.00 0.00 H new ATOM 259 N THR S 18 25.299 11.310 7.160 1.00 0.00 N ATOM 260 CA THR S 18 24.932 10.558 5.931 1.00 0.00 C ATOM 261 C THR S 18 23.831 9.558 6.285 1.00 0.00 C ATOM 262 O THR S 18 22.851 9.415 5.581 1.00 0.00 O ATOM 263 CB THR S 18 26.209 9.834 5.503 1.00 0.00 C ATOM 264 OG1 THR S 18 27.140 10.780 4.997 1.00 0.00 O ATOM 265 CG2 THR S 18 25.877 8.810 4.416 1.00 0.00 C ATOM 0 H THR S 18 26.262 11.192 7.476 1.00 0.00 H new ATOM 0 HA THR S 18 24.560 11.197 5.131 1.00 0.00 H new ATOM 0 HB THR S 18 26.642 9.321 6.362 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.803 10.989 5.688 1.00 0.00 H new ATOM 0 HG21 THR S 18 26.788 8.294 4.111 1.00 0.00 H new ATOM 0 HG22 THR S 18 25.162 8.085 4.805 1.00 0.00 H new ATOM 0 HG23 THR S 18 25.444 9.320 3.556 1.00 0.00 H new ATOM 273 N LYS S 19 23.986 8.875 7.389 1.00 0.00 N ATOM 274 CA LYS S 19 22.948 7.892 7.815 1.00 0.00 C ATOM 275 C LYS S 19 21.759 8.624 8.448 1.00 0.00 C ATOM 276 O LYS S 19 20.699 8.060 8.634 1.00 0.00 O ATOM 277 CB LYS S 19 23.643 7.003 8.846 1.00 0.00 C ATOM 278 CG LYS S 19 22.716 5.851 9.238 1.00 0.00 C ATOM 279 CD LYS S 19 23.302 4.530 8.735 1.00 0.00 C ATOM 280 CE LYS S 19 24.080 3.854 9.865 1.00 0.00 C ATOM 281 NZ LYS S 19 25.135 4.834 10.245 1.00 0.00 N ATOM 0 H LYS S 19 24.788 8.956 8.014 1.00 0.00 H new ATOM 0 HA LYS S 19 22.557 7.313 6.978 1.00 0.00 H new ATOM 0 HB2 LYS S 19 24.573 6.611 8.435 1.00 0.00 H new ATOM 0 HB3 LYS S 19 23.906 7.588 9.727 1.00 0.00 H new ATOM 0 HG2 LYS S 19 22.596 5.819 10.321 1.00 0.00 H new ATOM 0 HG3 LYS S 19 21.725 6.007 8.812 1.00 0.00 H new ATOM 0 HD2 LYS S 19 22.504 3.875 8.386 1.00 0.00 H new ATOM 0 HD3 LYS S 19 23.959 4.712 7.885 1.00 0.00 H new ATOM 0 HE2 LYS S 19 23.430 3.626 10.710 1.00 0.00 H new ATOM 0 HE3 LYS S 19 24.517 2.912 9.535 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 25.803 4.387 10.905 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 25.645 5.143 9.393 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 24.695 5.658 10.703 1.00 0.00 H new ATOM 295 N ARG S 20 21.930 9.877 8.785 1.00 0.00 N ATOM 296 CA ARG S 20 20.811 10.644 9.411 1.00 0.00 C ATOM 297 C ARG S 20 19.942 11.290 8.331 1.00 0.00 C ATOM 298 O ARG S 20 19.123 12.141 8.616 1.00 0.00 O ATOM 299 CB ARG S 20 21.494 11.736 10.243 1.00 0.00 C ATOM 300 CG ARG S 20 21.041 11.643 11.700 1.00 0.00 C ATOM 301 CD ARG S 20 21.487 12.900 12.451 1.00 0.00 C ATOM 302 NE ARG S 20 20.673 12.915 13.697 1.00 0.00 N ATOM 303 CZ ARG S 20 20.000 13.983 14.024 1.00 0.00 C ATOM 304 NH1 ARG S 20 20.496 14.831 14.883 1.00 0.00 N ATOM 305 NH2 ARG S 20 18.828 14.205 13.491 1.00 0.00 N ATOM 0 H ARG S 20 22.795 10.401 8.654 1.00 0.00 H new ATOM 0 HA ARG S 20 20.165 10.003 10.012 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.577 11.627 10.183 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.250 12.719 9.839 1.00 0.00 H new ATOM 0 HG2 ARG S 20 19.957 11.541 11.750 1.00 0.00 H new ATOM 0 HG3 ARG S 20 21.466 10.756 12.169 1.00 0.00 H new ATOM 0 HD2 ARG S 20 22.553 12.867 12.677 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.314 13.797 11.856 1.00 0.00 H new ATOM 0 HE ARG S 20 20.642 12.090 14.295 1.00 0.00 H new ATOM 0 HH11 ARG S 20 21.411 14.659 15.299 1.00 0.00 H new ATOM 0 HH12 ARG S 20 19.969 15.666 15.138 1.00 0.00 H new ATOM 0 HH21 ARG S 20 18.440 13.543 12.819 1.00 0.00 H new ATOM 0 HH22 ARG S 20 18.301 15.040 13.747 1.00 0.00 H new ATOM 319 N ASN S 21 20.135 10.926 7.093 1.00 0.00 N ATOM 320 CA ASN S 21 19.342 11.556 6.008 1.00 0.00 C ATOM 321 C ASN S 21 19.637 13.048 6.035 1.00 0.00 C ATOM 322 O ASN S 21 18.883 13.864 5.543 1.00 0.00 O ATOM 323 CB ASN S 21 17.875 11.275 6.344 1.00 0.00 C ATOM 324 CG ASN S 21 17.682 9.772 6.557 1.00 0.00 C ATOM 325 OD1 ASN S 21 17.878 8.988 5.649 1.00 0.00 O ATOM 326 ND2 ASN S 21 17.302 9.333 7.726 1.00 0.00 N ATOM 0 H ASN S 21 20.807 10.221 6.789 1.00 0.00 H new ATOM 0 HA ASN S 21 19.578 11.174 5.015 1.00 0.00 H new ATOM 0 HB2 ASN S 21 17.585 11.821 7.242 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.232 11.625 5.536 1.00 0.00 H new ATOM 0 HD21 ASN S 21 17.170 8.333 7.877 1.00 0.00 H new ATOM 0 HD22 ASN S 21 17.137 9.990 8.489 1.00 0.00 H new ATOM 333 N LEU S 22 20.746 13.397 6.626 1.00 0.00 N ATOM 334 CA LEU S 22 21.137 14.820 6.722 1.00 0.00 C ATOM 335 C LEU S 22 22.660 14.918 6.709 1.00 0.00 C ATOM 336 O LEU S 22 23.312 14.449 7.613 1.00 0.00 O ATOM 337 CB LEU S 22 20.573 15.282 8.071 1.00 0.00 C ATOM 338 CG LEU S 22 20.738 16.798 8.240 1.00 0.00 C ATOM 339 CD1 LEU S 22 22.126 17.092 8.806 1.00 0.00 C ATOM 340 CD2 LEU S 22 20.574 17.508 6.890 1.00 0.00 C ATOM 0 H LEU S 22 21.403 12.743 7.051 1.00 0.00 H new ATOM 0 HA LEU S 22 20.764 15.429 5.899 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.518 15.017 8.139 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.085 14.763 8.881 1.00 0.00 H new ATOM 0 HG LEU S 22 19.972 17.165 8.923 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.249 18.168 8.928 1.00 0.00 H new ATOM 0 HD12 LEU S 22 22.236 16.602 9.774 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.886 16.716 8.121 1.00 0.00 H new ATOM 0 HD21 LEU S 22 20.694 18.583 7.027 1.00 0.00 H new ATOM 0 HD22 LEU S 22 21.330 17.145 6.194 1.00 0.00 H new ATOM 0 HD23 LEU S 22 19.582 17.302 6.489 1.00 0.00 H new ATOM 352 N SER S 23 23.232 15.485 5.678 1.00 0.00 N ATOM 353 CA SER S 23 24.706 15.574 5.593 1.00 0.00 C ATOM 354 C SER S 23 25.261 16.773 6.364 1.00 0.00 C ATOM 355 O SER S 23 24.531 17.610 6.856 1.00 0.00 O ATOM 356 CB SER S 23 25.011 15.742 4.116 1.00 0.00 C ATOM 357 OG SER S 23 23.846 15.458 3.350 1.00 0.00 O ATOM 0 H SER S 23 22.730 15.891 4.889 1.00 0.00 H new ATOM 0 HA SER S 23 25.166 14.688 6.030 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.349 16.759 3.918 1.00 0.00 H new ATOM 0 HB3 SER S 23 25.822 15.074 3.824 1.00 0.00 H new ATOM 0 HG SER S 23 24.046 15.569 2.397 1.00 0.00 H new ATOM 363 N VAL S 24 26.562 16.861 6.450 1.00 0.00 N ATOM 364 CA VAL S 24 27.199 18.004 7.170 1.00 0.00 C ATOM 365 C VAL S 24 27.955 18.887 6.177 1.00 0.00 C ATOM 366 O VAL S 24 29.108 18.649 5.872 1.00 0.00 O ATOM 367 CB VAL S 24 28.182 17.404 8.191 1.00 0.00 C ATOM 368 CG1 VAL S 24 27.724 17.739 9.608 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.268 15.882 8.050 1.00 0.00 C ATOM 0 H VAL S 24 27.215 16.187 6.050 1.00 0.00 H new ATOM 0 HA VAL S 24 26.448 18.618 7.668 1.00 0.00 H new ATOM 0 HB VAL S 24 29.165 17.833 7.998 1.00 0.00 H new ATOM 0 HG11 VAL S 24 28.423 17.312 10.327 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.691 18.821 9.733 1.00 0.00 H new ATOM 0 HG13 VAL S 24 26.731 17.323 9.777 1.00 0.00 H new ATOM 0 HG21 VAL S 24 28.970 15.488 8.785 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.284 15.445 8.218 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.612 15.628 7.047 1.00 0.00 H new ATOM 379 N GLY S 25 27.318 19.904 5.668 1.00 0.00 N ATOM 380 CA GLY S 25 28.005 20.799 4.692 1.00 0.00 C ATOM 381 C GLY S 25 28.705 21.936 5.442 1.00 0.00 C ATOM 382 O GLY S 25 28.069 22.779 6.041 1.00 0.00 O ATOM 0 H GLY S 25 26.353 20.155 5.884 1.00 0.00 H new ATOM 0 HA2 GLY S 25 28.732 20.231 4.112 1.00 0.00 H new ATOM 0 HA3 GLY S 25 27.282 21.207 3.986 1.00 0.00 H new ATOM 386 N GLY S 26 30.011 21.971 5.408 1.00 0.00 N ATOM 387 CA GLY S 26 30.742 23.061 6.115 1.00 0.00 C ATOM 388 C GLY S 26 32.086 22.539 6.636 1.00 0.00 C ATOM 389 O GLY S 26 32.391 21.367 6.531 1.00 0.00 O ATOM 0 H GLY S 26 30.600 21.294 4.923 1.00 0.00 H new ATOM 0 HA2 GLY S 26 30.906 23.899 5.438 1.00 0.00 H new ATOM 0 HA3 GLY S 26 30.141 23.434 6.944 1.00 0.00 H new ATOM 393 N LEU S 27 32.890 23.405 7.193 1.00 0.00 N ATOM 394 CA LEU S 27 34.220 22.970 7.720 1.00 0.00 C ATOM 395 C LEU S 27 34.048 22.033 8.920 1.00 0.00 C ATOM 396 O LEU S 27 32.947 21.733 9.335 1.00 0.00 O ATOM 397 CB LEU S 27 34.932 24.258 8.142 1.00 0.00 C ATOM 398 CG LEU S 27 33.981 25.131 8.962 1.00 0.00 C ATOM 399 CD1 LEU S 27 34.694 25.623 10.223 1.00 0.00 C ATOM 400 CD2 LEU S 27 33.549 26.332 8.120 1.00 0.00 C ATOM 0 H LEU S 27 32.684 24.397 7.307 1.00 0.00 H new ATOM 0 HA LEU S 27 34.789 22.418 6.971 1.00 0.00 H new ATOM 0 HB2 LEU S 27 35.818 24.019 8.730 1.00 0.00 H new ATOM 0 HB3 LEU S 27 35.271 24.802 7.261 1.00 0.00 H new ATOM 0 HG LEU S 27 33.105 24.548 9.248 1.00 0.00 H new ATOM 0 HD11 LEU S 27 34.015 26.245 10.806 1.00 0.00 H new ATOM 0 HD12 LEU S 27 35.007 24.767 10.822 1.00 0.00 H new ATOM 0 HD13 LEU S 27 35.570 26.208 9.941 1.00 0.00 H new ATOM 0 HD21 LEU S 27 32.871 26.958 8.700 1.00 0.00 H new ATOM 0 HD22 LEU S 27 34.427 26.913 7.838 1.00 0.00 H new ATOM 0 HD23 LEU S 27 33.041 25.982 7.221 1.00 0.00 H new ATOM 412 N LYS S 28 35.134 21.565 9.476 1.00 0.00 N ATOM 413 CA LYS S 28 35.039 20.641 10.644 1.00 0.00 C ATOM 414 C LYS S 28 34.147 21.243 11.739 1.00 0.00 C ATOM 415 O LYS S 28 33.270 20.587 12.268 1.00 0.00 O ATOM 416 CB LYS S 28 36.481 20.478 11.132 1.00 0.00 C ATOM 417 CG LYS S 28 36.486 19.929 12.560 1.00 0.00 C ATOM 418 CD LYS S 28 36.026 18.472 12.536 1.00 0.00 C ATOM 419 CE LYS S 28 34.806 18.289 13.440 1.00 0.00 C ATOM 420 NZ LYS S 28 35.104 19.079 14.668 1.00 0.00 N ATOM 0 H LYS S 28 36.083 21.783 9.172 1.00 0.00 H new ATOM 0 HA LYS S 28 34.590 19.684 10.380 1.00 0.00 H new ATOM 0 HB2 LYS S 28 37.024 19.803 10.471 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.996 21.438 11.100 1.00 0.00 H new ATOM 0 HG2 LYS S 28 37.486 20.001 12.987 1.00 0.00 H new ATOM 0 HG3 LYS S 28 35.826 20.522 13.193 1.00 0.00 H new ATOM 0 HD2 LYS S 28 35.779 18.178 11.516 1.00 0.00 H new ATOM 0 HD3 LYS S 28 36.835 17.822 12.869 1.00 0.00 H new ATOM 0 HE2 LYS S 28 33.899 18.646 12.953 1.00 0.00 H new ATOM 0 HE3 LYS S 28 34.647 17.237 13.678 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 34.662 18.621 15.491 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 36.133 19.126 14.809 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 34.725 20.042 14.562 1.00 0.00 H new ATOM 434 N ASN S 29 34.341 22.485 12.084 1.00 0.00 N ATOM 435 CA ASN S 29 33.467 23.074 13.134 1.00 0.00 C ATOM 436 C ASN S 29 32.033 23.095 12.616 1.00 0.00 C ATOM 437 O ASN S 29 31.099 22.816 13.338 1.00 0.00 O ATOM 438 CB ASN S 29 33.976 24.490 13.377 1.00 0.00 C ATOM 439 CG ASN S 29 35.496 24.466 13.549 1.00 0.00 C ATOM 440 OD1 ASN S 29 36.229 24.738 12.618 1.00 0.00 O ATOM 441 ND2 ASN S 29 36.003 24.145 14.708 1.00 0.00 N ATOM 0 H ASN S 29 35.050 23.106 11.694 1.00 0.00 H new ATOM 0 HA ASN S 29 33.487 22.502 14.061 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.705 25.134 12.540 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.506 24.909 14.267 1.00 0.00 H new ATOM 0 HD21 ASN S 29 37.015 24.122 14.833 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.387 23.917 15.489 1.00 0.00 H new ATOM 448 N GLU S 30 31.853 23.397 11.358 1.00 0.00 N ATOM 449 CA GLU S 30 30.477 23.399 10.796 1.00 0.00 C ATOM 450 C GLU S 30 29.871 22.015 11.009 1.00 0.00 C ATOM 451 O GLU S 30 28.712 21.875 11.347 1.00 0.00 O ATOM 452 CB GLU S 30 30.643 23.702 9.307 1.00 0.00 C ATOM 453 CG GLU S 30 30.707 25.216 9.100 1.00 0.00 C ATOM 454 CD GLU S 30 29.476 25.868 9.729 1.00 0.00 C ATOM 455 OE1 GLU S 30 28.383 25.385 9.482 1.00 0.00 O ATOM 456 OE2 GLU S 30 29.647 26.841 10.446 1.00 0.00 O ATOM 0 H GLU S 30 32.595 23.640 10.702 1.00 0.00 H new ATOM 0 HA GLU S 30 29.820 24.131 11.266 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.552 23.234 8.929 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.809 23.282 8.744 1.00 0.00 H new ATOM 0 HG2 GLU S 30 31.615 25.617 9.551 1.00 0.00 H new ATOM 0 HG3 GLU S 30 30.750 25.447 8.036 1.00 0.00 H new ATOM 463 N LEU S 31 30.664 20.988 10.845 1.00 0.00 N ATOM 464 CA LEU S 31 30.152 19.618 11.072 1.00 0.00 C ATOM 465 C LEU S 31 29.707 19.515 12.526 1.00 0.00 C ATOM 466 O LEU S 31 28.628 19.055 12.834 1.00 0.00 O ATOM 467 CB LEU S 31 31.361 18.711 10.816 1.00 0.00 C ATOM 468 CG LEU S 31 31.588 18.459 9.315 1.00 0.00 C ATOM 469 CD1 LEU S 31 31.102 17.053 8.966 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.846 19.494 8.453 1.00 0.00 C ATOM 0 H LEU S 31 31.643 21.046 10.564 1.00 0.00 H new ATOM 0 HA LEU S 31 29.307 19.351 10.437 1.00 0.00 H new ATOM 0 HB2 LEU S 31 32.253 19.167 11.246 1.00 0.00 H new ATOM 0 HB3 LEU S 31 31.213 17.758 11.325 1.00 0.00 H new ATOM 0 HG LEU S 31 32.654 18.553 9.105 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.260 16.867 7.904 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.659 16.320 9.549 1.00 0.00 H new ATOM 0 HD13 LEU S 31 30.040 16.968 9.196 1.00 0.00 H new ATOM 0 HD21 LEU S 31 31.028 19.287 7.398 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.776 19.436 8.655 1.00 0.00 H new ATOM 0 HD23 LEU S 31 31.207 20.494 8.694 1.00 0.00 H new ATOM 482 N VAL S 32 30.537 19.972 13.422 1.00 0.00 N ATOM 483 CA VAL S 32 30.173 19.936 14.864 1.00 0.00 C ATOM 484 C VAL S 32 28.893 20.754 15.098 1.00 0.00 C ATOM 485 O VAL S 32 27.983 20.329 15.789 1.00 0.00 O ATOM 486 CB VAL S 32 31.411 20.536 15.570 1.00 0.00 C ATOM 487 CG1 VAL S 32 31.075 21.837 16.317 1.00 0.00 C ATOM 488 CG2 VAL S 32 31.953 19.514 16.572 1.00 0.00 C ATOM 0 H VAL S 32 31.454 20.370 13.216 1.00 0.00 H new ATOM 0 HA VAL S 32 29.949 18.939 15.244 1.00 0.00 H new ATOM 0 HB VAL S 32 32.153 20.770 14.807 1.00 0.00 H new ATOM 0 HG11 VAL S 32 31.974 22.223 16.798 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.696 22.575 15.610 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.316 21.637 17.074 1.00 0.00 H new ATOM 0 HG21 VAL S 32 32.827 19.927 17.076 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.184 19.284 17.309 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.235 18.602 16.045 1.00 0.00 H new ATOM 498 N GLN S 33 28.816 21.918 14.518 1.00 0.00 N ATOM 499 CA GLN S 33 27.604 22.766 14.697 1.00 0.00 C ATOM 500 C GLN S 33 26.384 22.111 14.047 1.00 0.00 C ATOM 501 O GLN S 33 25.282 22.211 14.545 1.00 0.00 O ATOM 502 CB GLN S 33 27.940 24.085 13.999 1.00 0.00 C ATOM 503 CG GLN S 33 28.349 25.125 15.043 1.00 0.00 C ATOM 504 CD GLN S 33 27.172 25.400 15.981 1.00 0.00 C ATOM 505 OE1 GLN S 33 27.312 25.336 17.187 1.00 0.00 O ATOM 506 NE2 GLN S 33 26.008 25.703 15.476 1.00 0.00 N ATOM 0 H GLN S 33 29.542 22.321 13.926 1.00 0.00 H new ATOM 0 HA GLN S 33 27.357 22.908 15.749 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.749 23.935 13.284 1.00 0.00 H new ATOM 0 HB3 GLN S 33 27.078 24.440 13.435 1.00 0.00 H new ATOM 0 HG2 GLN S 33 29.205 24.765 15.613 1.00 0.00 H new ATOM 0 HG3 GLN S 33 28.658 26.047 14.551 1.00 0.00 H new ATOM 0 HE21 GLN S 33 25.889 25.757 14.464 1.00 0.00 H new ATOM 0 HE22 GLN S 33 25.216 25.886 16.093 1.00 0.00 H new ATOM 515 N ARG S 34 26.562 21.448 12.935 1.00 0.00 N ATOM 516 CA ARG S 34 25.390 20.808 12.273 1.00 0.00 C ATOM 517 C ARG S 34 24.877 19.629 13.107 1.00 0.00 C ATOM 518 O ARG S 34 23.687 19.461 13.283 1.00 0.00 O ATOM 519 CB ARG S 34 25.910 20.310 10.911 1.00 0.00 C ATOM 520 CG ARG S 34 25.008 19.181 10.386 1.00 0.00 C ATOM 521 CD ARG S 34 24.447 19.537 9.008 1.00 0.00 C ATOM 522 NE ARG S 34 23.917 20.921 9.151 1.00 0.00 N ATOM 523 CZ ARG S 34 22.644 21.114 9.364 1.00 0.00 C ATOM 524 NH1 ARG S 34 21.760 20.410 8.712 1.00 0.00 N ATOM 525 NH2 ARG S 34 22.256 22.008 10.232 1.00 0.00 N ATOM 0 H ARG S 34 27.457 21.323 12.462 1.00 0.00 H new ATOM 0 HA ARG S 34 24.560 21.506 12.163 1.00 0.00 H new ATOM 0 HB2 ARG S 34 25.930 21.133 10.197 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.934 19.951 11.012 1.00 0.00 H new ATOM 0 HG2 ARG S 34 25.576 18.253 10.325 1.00 0.00 H new ATOM 0 HG3 ARG S 34 24.189 19.008 11.084 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.221 19.489 8.243 1.00 0.00 H new ATOM 0 HD3 ARG S 34 23.661 18.843 8.711 1.00 0.00 H new ATOM 0 HE ARG S 34 24.549 21.719 9.082 1.00 0.00 H new ATOM 0 HH11 ARG S 34 22.064 19.709 8.036 1.00 0.00 H new ATOM 0 HH12 ARG S 34 20.765 20.560 8.878 1.00 0.00 H new ATOM 0 HH21 ARG S 34 22.948 22.556 10.744 1.00 0.00 H new ATOM 0 HH22 ARG S 34 21.261 22.159 10.399 1.00 0.00 H new ATOM 539 N LEU S 35 25.750 18.794 13.601 1.00 0.00 N ATOM 540 CA LEU S 35 25.258 17.625 14.383 1.00 0.00 C ATOM 541 C LEU S 35 24.678 18.066 15.723 1.00 0.00 C ATOM 542 O LEU S 35 23.604 17.654 16.112 1.00 0.00 O ATOM 543 CB LEU S 35 26.472 16.751 14.673 1.00 0.00 C ATOM 544 CG LEU S 35 27.242 16.447 13.404 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.550 15.764 13.778 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.414 15.514 12.542 1.00 0.00 C ATOM 0 H LEU S 35 26.762 18.867 13.500 1.00 0.00 H new ATOM 0 HA LEU S 35 24.483 17.106 13.819 1.00 0.00 H new ATOM 0 HB2 LEU S 35 27.125 17.255 15.386 1.00 0.00 H new ATOM 0 HB3 LEU S 35 26.150 15.819 15.139 1.00 0.00 H new ATOM 0 HG LEU S 35 27.450 17.366 12.856 1.00 0.00 H new ATOM 0 HD11 LEU S 35 29.115 15.539 12.873 1.00 0.00 H new ATOM 0 HD12 LEU S 35 29.136 16.425 14.417 1.00 0.00 H new ATOM 0 HD13 LEU S 35 28.337 14.838 14.312 1.00 0.00 H new ATOM 0 HD21 LEU S 35 26.958 15.287 11.625 1.00 0.00 H new ATOM 0 HD22 LEU S 35 26.221 14.590 13.087 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.467 15.993 12.293 1.00 0.00 H new ATOM 558 N ILE S 36 25.400 18.879 16.450 1.00 0.00 N ATOM 559 CA ILE S 36 24.905 19.312 17.785 1.00 0.00 C ATOM 560 C ILE S 36 23.704 20.245 17.631 1.00 0.00 C ATOM 561 O ILE S 36 22.755 20.174 18.384 1.00 0.00 O ATOM 562 CB ILE S 36 26.095 20.016 18.438 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.172 18.978 18.768 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.648 20.697 19.732 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.490 19.367 18.097 1.00 0.00 C ATOM 0 H ILE S 36 26.306 19.259 16.176 1.00 0.00 H new ATOM 0 HA ILE S 36 24.557 18.478 18.395 1.00 0.00 H new ATOM 0 HB ILE S 36 26.492 20.764 17.752 1.00 0.00 H new ATOM 0 HG12 ILE S 36 27.308 18.913 19.847 1.00 0.00 H new ATOM 0 HG13 ILE S 36 26.857 17.992 18.426 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.500 21.197 20.193 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.874 21.431 19.508 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.251 19.949 20.418 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.252 18.625 18.335 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.350 19.409 17.017 1.00 0.00 H new ATOM 0 HD13 ILE S 36 28.809 20.344 18.460 1.00 0.00 H new ATOM 577 N LYS S 37 23.719 21.102 16.648 1.00 0.00 N ATOM 578 CA LYS S 37 22.551 22.003 16.452 1.00 0.00 C ATOM 579 C LYS S 37 21.364 21.171 15.969 1.00 0.00 C ATOM 580 O LYS S 37 20.233 21.394 16.351 1.00 0.00 O ATOM 581 CB LYS S 37 22.985 23.003 15.378 1.00 0.00 C ATOM 582 CG LYS S 37 21.880 24.044 15.175 1.00 0.00 C ATOM 583 CD LYS S 37 22.497 25.443 15.127 1.00 0.00 C ATOM 584 CE LYS S 37 21.487 26.428 14.532 1.00 0.00 C ATOM 585 NZ LYS S 37 22.232 27.710 14.392 1.00 0.00 N ATOM 0 H LYS S 37 24.481 21.217 15.979 1.00 0.00 H new ATOM 0 HA LYS S 37 22.250 22.515 17.366 1.00 0.00 H new ATOM 0 HB2 LYS S 37 23.912 23.494 15.676 1.00 0.00 H new ATOM 0 HB3 LYS S 37 23.186 22.483 14.441 1.00 0.00 H new ATOM 0 HG2 LYS S 37 21.341 23.841 14.250 1.00 0.00 H new ATOM 0 HG3 LYS S 37 21.155 23.983 15.987 1.00 0.00 H new ATOM 0 HD2 LYS S 37 22.783 25.760 16.130 1.00 0.00 H new ATOM 0 HD3 LYS S 37 23.406 25.430 14.526 1.00 0.00 H new ATOM 0 HE2 LYS S 37 21.117 26.079 13.568 1.00 0.00 H new ATOM 0 HE3 LYS S 37 20.620 26.545 15.182 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 21.604 28.435 13.990 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 22.566 28.021 15.326 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 23.048 27.571 13.762 1.00 0.00 H new ATOM 599 N ASP S 38 21.624 20.200 15.132 1.00 0.00 N ATOM 600 CA ASP S 38 20.526 19.332 14.619 1.00 0.00 C ATOM 601 C ASP S 38 20.029 18.392 15.723 1.00 0.00 C ATOM 602 O ASP S 38 18.849 18.126 15.837 1.00 0.00 O ATOM 603 CB ASP S 38 21.156 18.534 13.477 1.00 0.00 C ATOM 604 CG ASP S 38 20.108 17.600 12.868 1.00 0.00 C ATOM 605 OD1 ASP S 38 18.933 17.833 13.095 1.00 0.00 O ATOM 606 OD2 ASP S 38 20.499 16.668 12.186 1.00 0.00 O ATOM 0 H ASP S 38 22.554 19.971 14.781 1.00 0.00 H new ATOM 0 HA ASP S 38 19.664 19.910 14.287 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.541 19.212 12.715 1.00 0.00 H new ATOM 0 HB3 ASP S 38 22.003 17.956 13.847 1.00 0.00 H new ATOM 611 N ASP S 39 20.918 17.879 16.532 1.00 0.00 N ATOM 612 CA ASP S 39 20.485 16.953 17.619 1.00 0.00 C ATOM 613 C ASP S 39 19.548 17.684 18.592 1.00 0.00 C ATOM 614 O ASP S 39 18.550 17.147 19.029 1.00 0.00 O ATOM 615 CB ASP S 39 21.789 16.499 18.307 1.00 0.00 C ATOM 616 CG ASP S 39 22.048 17.317 19.580 1.00 0.00 C ATOM 617 OD1 ASP S 39 21.365 17.079 20.562 1.00 0.00 O ATOM 618 OD2 ASP S 39 22.925 18.164 19.549 1.00 0.00 O ATOM 0 H ASP S 39 21.921 18.060 16.488 1.00 0.00 H new ATOM 0 HA ASP S 39 19.924 16.097 17.244 1.00 0.00 H new ATOM 0 HB2 ASP S 39 21.724 15.440 18.557 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.627 16.613 17.619 1.00 0.00 H new ATOM 623 N GLU S 40 19.863 18.904 18.930 1.00 0.00 N ATOM 624 CA GLU S 40 18.993 19.668 19.871 1.00 0.00 C ATOM 625 C GLU S 40 17.558 19.717 19.341 1.00 0.00 C ATOM 626 O GLU S 40 16.610 19.820 20.094 1.00 0.00 O ATOM 627 CB GLU S 40 19.595 21.073 19.919 1.00 0.00 C ATOM 628 CG GLU S 40 20.526 21.190 21.127 1.00 0.00 C ATOM 629 CD GLU S 40 21.679 22.139 20.794 1.00 0.00 C ATOM 630 OE1 GLU S 40 22.043 22.213 19.632 1.00 0.00 O ATOM 631 OE2 GLU S 40 22.178 22.777 21.707 1.00 0.00 O ATOM 0 H GLU S 40 20.686 19.406 18.596 1.00 0.00 H new ATOM 0 HA GLU S 40 18.952 19.210 20.859 1.00 0.00 H new ATOM 0 HB2 GLU S 40 20.147 21.275 19.001 1.00 0.00 H new ATOM 0 HB3 GLU S 40 18.802 21.818 19.985 1.00 0.00 H new ATOM 0 HG2 GLU S 40 19.974 21.561 21.990 1.00 0.00 H new ATOM 0 HG3 GLU S 40 20.915 20.208 21.396 1.00 0.00 H new ATOM 638 N GLU S 41 17.390 19.644 18.048 1.00 0.00 N ATOM 639 CA GLU S 41 16.017 19.687 17.471 1.00 0.00 C ATOM 640 C GLU S 41 15.725 18.393 16.704 1.00 0.00 C ATOM 641 O GLU S 41 15.247 18.417 15.588 1.00 0.00 O ATOM 642 CB GLU S 41 16.026 20.885 16.519 1.00 0.00 C ATOM 643 CG GLU S 41 16.948 20.589 15.335 1.00 0.00 C ATOM 644 CD GLU S 41 17.671 21.870 14.915 1.00 0.00 C ATOM 645 OE1 GLU S 41 18.096 22.604 15.793 1.00 0.00 O ATOM 646 OE2 GLU S 41 17.789 22.097 13.722 1.00 0.00 O ATOM 0 H GLU S 41 18.144 19.556 17.367 1.00 0.00 H new ATOM 0 HA GLU S 41 15.248 19.781 18.238 1.00 0.00 H new ATOM 0 HB2 GLU S 41 15.016 21.089 16.165 1.00 0.00 H new ATOM 0 HB3 GLU S 41 16.366 21.778 17.044 1.00 0.00 H new ATOM 0 HG2 GLU S 41 17.674 19.823 15.609 1.00 0.00 H new ATOM 0 HG3 GLU S 41 16.369 20.196 14.500 1.00 0.00 H new ATOM 653 N SER S 42 16.011 17.265 17.295 1.00 0.00 N ATOM 654 CA SER S 42 15.748 15.972 16.599 1.00 0.00 C ATOM 655 C SER S 42 14.302 15.529 16.833 1.00 0.00 C ATOM 656 O SER S 42 13.466 15.617 15.957 1.00 0.00 O ATOM 657 CB SER S 42 16.722 14.976 17.226 1.00 0.00 C ATOM 658 OG SER S 42 17.487 14.358 16.199 1.00 0.00 O ATOM 0 H SER S 42 16.415 17.182 18.228 1.00 0.00 H new ATOM 0 HA SER S 42 15.885 16.050 15.521 1.00 0.00 H new ATOM 0 HB2 SER S 42 17.380 15.487 17.929 1.00 0.00 H new ATOM 0 HB3 SER S 42 16.175 14.222 17.792 1.00 0.00 H new ATOM 0 HG SER S 42 18.114 13.719 16.598 1.00 0.00 H new ATOM 664 N LYS S 43 14.000 15.052 18.010 1.00 0.00 N ATOM 665 CA LYS S 43 12.608 14.603 18.298 1.00 0.00 C ATOM 666 C LYS S 43 12.514 14.042 19.720 1.00 0.00 C ATOM 667 O LYS S 43 12.085 12.924 19.930 1.00 0.00 O ATOM 668 CB LYS S 43 12.325 13.508 17.270 1.00 0.00 C ATOM 669 CG LYS S 43 13.520 12.556 17.194 1.00 0.00 C ATOM 670 CD LYS S 43 13.057 11.193 16.677 1.00 0.00 C ATOM 671 CE LYS S 43 12.900 10.227 17.854 1.00 0.00 C ATOM 672 NZ LYS S 43 13.012 8.869 17.253 1.00 0.00 N ATOM 0 H LYS S 43 14.657 14.954 18.784 1.00 0.00 H new ATOM 0 HA LYS S 43 11.890 15.420 18.232 1.00 0.00 H new ATOM 0 HB2 LYS S 43 11.426 12.958 17.547 1.00 0.00 H new ATOM 0 HB3 LYS S 43 12.138 13.952 16.292 1.00 0.00 H new ATOM 0 HG2 LYS S 43 14.284 12.967 16.534 1.00 0.00 H new ATOM 0 HG3 LYS S 43 13.975 12.448 18.179 1.00 0.00 H new ATOM 0 HD2 LYS S 43 12.109 11.296 16.148 1.00 0.00 H new ATOM 0 HD3 LYS S 43 13.780 10.798 15.963 1.00 0.00 H new ATOM 0 HE2 LYS S 43 13.672 10.391 18.606 1.00 0.00 H new ATOM 0 HE3 LYS S 43 11.939 10.361 18.350 1.00 0.00 H new ATOM 0 HZ1 LYS S 43 12.914 8.150 17.998 1.00 0.00 H new ATOM 0 HZ2 LYS S 43 12.260 8.739 16.546 1.00 0.00 H new ATOM 0 HZ3 LYS S 43 13.940 8.768 16.794 1.00 0.00 H new ATOM 686 N GLY S 44 12.913 14.807 20.698 1.00 0.00 N ATOM 687 CA GLY S 44 12.846 14.316 22.104 1.00 0.00 C ATOM 688 C GLY S 44 11.776 15.099 22.867 1.00 0.00 C ATOM 689 O GLY S 44 10.610 15.072 22.524 1.00 0.00 O ATOM 0 H GLY S 44 13.283 15.751 20.585 1.00 0.00 H new ATOM 0 HA2 GLY S 44 12.612 13.251 22.118 1.00 0.00 H new ATOM 0 HA3 GLY S 44 13.815 14.436 22.589 1.00 0.00 H new TER 693 GLY S 44