USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 483 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: B 9 CYS SG : rot -156:sc= -0.446 USER MOD Set 1.2: B 12 CYS SG : rot -160:sc= 0.0327 USER MOD Set 1.3: B 14 GLN : amide:sc= -1.29 K(o=-4.6,f=-6.8!) USER MOD Set 1.4: B 28 CYS SG : rot 180:sc= -2.09 USER MOD Set 1.5: B 29 CYS SG : rot 143:sc= -0.775 USER MOD Set 2.1: B 1 ALA N :NH3+ -165:sc= 0 (180deg=-0.25) USER MOD Set 2.2: B 2 ASN : amide:sc= -8.17! C(o=-8.2!,f=-8.1!) USER MOD Set 3.1: A 8 LYS NZ :NH3+ 156:sc= -0.132 (180deg=-0.1) USER MOD Set 3.2: A 36 GLN : amide:sc= -1.63 K(o=-1.8,f=-18!) USER MOD Set 4.1: A 7 TYR OH : rot 30:sc= 0 USER MOD Set 4.2: A 35 LYS NZ :NH3+ -150:sc= -0.0478 (180deg=-3.99!) USER MOD Set 5.1: A 9 CYS SG : rot 172:sc= -0.648 USER MOD Set 5.2: A 12 CYS SG : rot -45:sc= 0.186 USER MOD Set 5.3: A 28 CYS SG : rot 180:sc= -3.83! USER MOD Set 5.4: A 29 CYS SG : rot 139:sc= -1.34 USER MOD Single : A 14 GLN : amide:sc= -3.12! C(o=-3.1!,f=-9.7!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -138:sc= -1.76 (180deg=-7.65!) USER MOD Single : B 7 TYR OH : rot 30:sc= -0.0276 USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -140:sc= -1.93 (180deg=-8.63!) USER MOD Single : B 35 LYS NZ :NH3+ -162:sc= -0.107 (180deg=-0.611) USER MOD Single : B 36 GLN : amide:sc= -4.05! C(o=-4.1!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 0.973 -4.184 -4.509 1.00 62.22 N ATOM 26 CA GLU A 3 1.627 -4.845 -5.626 1.00 35.13 C ATOM 27 C GLU A 3 1.496 -3.997 -6.893 1.00 31.02 C ATOM 28 O GLU A 3 0.582 -3.182 -7.008 1.00 22.33 O ATOM 29 CB GLU A 3 1.056 -6.247 -5.843 1.00 71.14 C ATOM 30 CG GLU A 3 1.216 -7.106 -4.587 1.00 11.32 C ATOM 31 CD GLU A 3 0.753 -8.542 -4.840 1.00 44.34 C ATOM 32 OE1 GLU A 3 -0.266 -8.755 -5.514 1.00 31.02 O ATOM 33 OE2 GLU A 3 1.495 -9.455 -4.311 1.00 71.14 O ATOM 0 HA GLU A 3 2.686 -4.952 -5.391 1.00 35.13 H new ATOM 0 HB2 GLU A 3 0.001 -6.177 -6.108 1.00 71.14 H new ATOM 0 HB3 GLU A 3 1.564 -6.724 -6.681 1.00 71.14 H new ATOM 0 HG2 GLU A 3 2.260 -7.107 -4.274 1.00 11.32 H new ATOM 0 HG3 GLU A 3 0.639 -6.673 -3.770 1.00 11.32 H new ATOM 40 N GLY A 4 2.424 -4.219 -7.813 1.00 1.32 N ATOM 41 CA GLY A 4 2.424 -3.485 -9.067 1.00 25.43 C ATOM 42 C GLY A 4 2.737 -2.005 -8.837 1.00 72.32 C ATOM 43 O GLY A 4 2.178 -1.138 -9.507 1.00 11.12 O ATOM 0 H GLY A 4 3.180 -4.896 -7.715 1.00 1.32 H new ATOM 0 HA2 GLY A 4 3.162 -3.915 -9.744 1.00 25.43 H new ATOM 0 HA3 GLY A 4 1.452 -3.584 -9.550 1.00 25.43 H new ATOM 47 N ASP A 5 3.629 -1.762 -7.888 1.00 63.33 N ATOM 48 CA ASP A 5 4.022 -0.402 -7.561 1.00 62.51 C ATOM 49 C ASP A 5 5.538 -0.263 -7.714 1.00 60.25 C ATOM 50 O ASP A 5 6.246 -1.260 -7.849 1.00 31.53 O ATOM 51 CB ASP A 5 3.660 -0.056 -6.116 1.00 33.21 C ATOM 52 CG ASP A 5 2.282 0.584 -5.930 1.00 24.44 C ATOM 53 OD1 ASP A 5 1.842 1.402 -6.751 1.00 50.33 O ATOM 54 OD2 ASP A 5 1.643 0.206 -4.875 1.00 24.12 O ATOM 0 H ASP A 5 4.091 -2.484 -7.335 1.00 63.33 H new ATOM 0 HA ASP A 5 3.495 0.272 -8.236 1.00 62.51 H new ATOM 0 HB2 ASP A 5 3.705 -0.966 -5.518 1.00 33.21 H new ATOM 0 HB3 ASP A 5 4.416 0.623 -5.721 1.00 33.21 H new ATOM 59 N VAL A 6 5.991 0.981 -7.690 1.00 4.34 N ATOM 60 CA VAL A 6 7.410 1.264 -7.824 1.00 64.11 C ATOM 61 C VAL A 6 7.825 2.288 -6.765 1.00 63.24 C ATOM 62 O VAL A 6 7.033 3.149 -6.387 1.00 22.05 O ATOM 63 CB VAL A 6 7.721 1.720 -9.251 1.00 34.13 C ATOM 64 CG1 VAL A 6 8.923 2.667 -9.275 1.00 51.21 C ATOM 65 CG2 VAL A 6 7.949 0.521 -10.173 1.00 12.23 C ATOM 0 H VAL A 6 5.400 1.805 -7.580 1.00 4.34 H new ATOM 0 HA VAL A 6 7.997 0.362 -7.651 1.00 64.11 H new ATOM 0 HB VAL A 6 6.855 2.268 -9.623 1.00 34.13 H new ATOM 0 HG11 VAL A 6 9.122 2.976 -10.301 1.00 51.21 H new ATOM 0 HG12 VAL A 6 8.706 3.545 -8.667 1.00 51.21 H new ATOM 0 HG13 VAL A 6 9.798 2.155 -8.874 1.00 51.21 H new ATOM 0 HG21 VAL A 6 8.168 0.874 -11.181 1.00 12.23 H new ATOM 0 HG22 VAL A 6 8.789 -0.067 -9.804 1.00 12.23 H new ATOM 0 HG23 VAL A 6 7.053 -0.099 -10.192 1.00 12.23 H new ATOM 75 N TYR A 7 9.066 2.160 -6.318 1.00 71.44 N ATOM 76 CA TYR A 7 9.596 3.063 -5.311 1.00 54.11 C ATOM 77 C TYR A 7 10.961 3.612 -5.730 1.00 12.41 C ATOM 78 O TYR A 7 11.895 2.849 -5.965 1.00 41.01 O ATOM 79 CB TYR A 7 9.764 2.226 -4.041 1.00 14.54 C ATOM 80 CG TYR A 7 8.527 2.209 -3.139 1.00 4.40 C ATOM 81 CD1 TYR A 7 8.284 3.264 -2.282 1.00 21.42 C ATOM 82 CD2 TYR A 7 7.656 1.140 -3.182 1.00 43.04 C ATOM 83 CE1 TYR A 7 7.121 3.248 -1.433 1.00 23.34 C ATOM 84 CE2 TYR A 7 6.494 1.124 -2.333 1.00 55.22 C ATOM 85 CZ TYR A 7 6.283 2.179 -1.501 1.00 31.44 C ATOM 86 OH TYR A 7 5.185 2.163 -0.698 1.00 42.14 O ATOM 0 H TYR A 7 9.720 1.444 -6.635 1.00 71.44 H new ATOM 0 HA TYR A 7 8.928 3.912 -5.167 1.00 54.11 H new ATOM 0 HB2 TYR A 7 10.010 1.202 -4.323 1.00 14.54 H new ATOM 0 HB3 TYR A 7 10.610 2.612 -3.473 1.00 14.54 H new ATOM 0 HD1 TYR A 7 8.966 4.101 -2.248 1.00 21.42 H new ATOM 0 HD2 TYR A 7 7.846 0.315 -3.853 1.00 43.04 H new ATOM 0 HE1 TYR A 7 6.919 4.066 -0.758 1.00 23.34 H new ATOM 0 HE2 TYR A 7 5.805 0.293 -2.356 1.00 55.22 H new ATOM 0 HH TYR A 7 4.888 3.082 -0.532 1.00 42.14 H new ATOM 96 N LYS A 8 11.032 4.933 -5.810 1.00 41.05 N ATOM 97 CA LYS A 8 12.267 5.594 -6.197 1.00 70.43 C ATOM 98 C LYS A 8 12.798 6.407 -5.014 1.00 54.04 C ATOM 99 O LYS A 8 12.063 7.194 -4.419 1.00 25.43 O ATOM 100 CB LYS A 8 12.058 6.420 -7.467 1.00 54.21 C ATOM 101 CG LYS A 8 13.321 7.206 -7.824 1.00 65.32 C ATOM 102 CD LYS A 8 13.207 8.663 -7.372 1.00 54.43 C ATOM 103 CE LYS A 8 12.711 9.553 -8.513 1.00 52.53 C ATOM 104 NZ LYS A 8 11.236 9.489 -8.618 1.00 24.13 N ATOM 0 H LYS A 8 10.254 5.563 -5.613 1.00 41.05 H new ATOM 0 HA LYS A 8 13.031 4.858 -6.446 1.00 70.43 H new ATOM 0 HB2 LYS A 8 11.789 5.762 -8.293 1.00 54.21 H new ATOM 0 HB3 LYS A 8 11.225 7.108 -7.324 1.00 54.21 H new ATOM 0 HG2 LYS A 8 14.187 6.742 -7.353 1.00 65.32 H new ATOM 0 HG3 LYS A 8 13.485 7.168 -8.901 1.00 65.32 H new ATOM 0 HD2 LYS A 8 12.522 8.733 -6.527 1.00 54.43 H new ATOM 0 HD3 LYS A 8 14.178 9.017 -7.025 1.00 54.43 H new ATOM 0 HE2 LYS A 8 13.025 10.583 -8.341 1.00 52.53 H new ATOM 0 HE3 LYS A 8 13.162 9.235 -9.453 1.00 52.53 H new ATOM 0 HZ1 LYS A 8 10.883 10.352 -9.079 1.00 24.13 H new ATOM 0 HZ2 LYS A 8 10.964 8.659 -9.182 1.00 24.13 H new ATOM 0 HZ3 LYS A 8 10.823 9.412 -7.667 1.00 24.13 H new ATOM 117 N CYS A 9 14.068 6.189 -4.710 1.00 64.15 N ATOM 118 CA CYS A 9 14.705 6.892 -3.610 1.00 12.31 C ATOM 119 C CYS A 9 14.950 8.339 -4.041 1.00 45.24 C ATOM 120 O CYS A 9 15.310 8.595 -5.190 1.00 33.21 O ATOM 121 CB CYS A 9 15.997 6.201 -3.169 1.00 31.00 C ATOM 122 SG CYS A 9 16.820 6.963 -1.720 1.00 65.43 S ATOM 0 H CYS A 9 14.674 5.535 -5.206 1.00 64.15 H new ATOM 0 HA CYS A 9 14.049 6.880 -2.740 1.00 12.31 H new ATOM 0 HB2 CYS A 9 15.774 5.160 -2.937 1.00 31.00 H new ATOM 0 HB3 CYS A 9 16.695 6.199 -4.006 1.00 31.00 H new ATOM 0 HG CYS A 9 17.801 6.205 -1.330 1.00 65.43 H new ATOM 127 N GLU A 10 14.748 9.247 -3.099 1.00 3.23 N ATOM 128 CA GLU A 10 14.943 10.661 -3.367 1.00 52.43 C ATOM 129 C GLU A 10 16.329 11.105 -2.895 1.00 12.41 C ATOM 130 O GLU A 10 16.516 12.257 -2.505 1.00 4.42 O ATOM 131 CB GLU A 10 13.846 11.502 -2.711 1.00 34.11 C ATOM 132 CG GLU A 10 12.644 11.659 -3.644 1.00 54.53 C ATOM 133 CD GLU A 10 12.753 12.947 -4.465 1.00 62.44 C ATOM 134 OE1 GLU A 10 13.816 13.228 -5.038 1.00 61.31 O ATOM 135 OE2 GLU A 10 11.682 13.664 -4.498 1.00 55.30 O ATOM 0 H GLU A 10 14.451 9.031 -2.148 1.00 3.23 H new ATOM 0 HA GLU A 10 14.879 10.817 -4.444 1.00 52.43 H new ATOM 0 HB2 GLU A 10 13.529 11.031 -1.780 1.00 34.11 H new ATOM 0 HB3 GLU A 10 14.241 12.484 -2.453 1.00 34.11 H new ATOM 0 HG2 GLU A 10 12.584 10.801 -4.313 1.00 54.53 H new ATOM 0 HG3 GLU A 10 11.724 11.673 -3.059 1.00 54.53 H new ATOM 142 N LEU A 11 17.264 10.169 -2.946 1.00 24.33 N ATOM 143 CA LEU A 11 18.628 10.449 -2.528 1.00 64.21 C ATOM 144 C LEU A 11 19.599 9.924 -3.588 1.00 32.04 C ATOM 145 O LEU A 11 20.310 10.703 -4.224 1.00 35.54 O ATOM 146 CB LEU A 11 18.885 9.890 -1.128 1.00 21.45 C ATOM 147 CG LEU A 11 19.000 10.921 -0.004 1.00 42.30 C ATOM 148 CD1 LEU A 11 18.092 10.555 1.172 1.00 42.43 C ATOM 149 CD2 LEU A 11 20.456 11.099 0.431 1.00 43.13 C ATOM 0 H LEU A 11 17.105 9.215 -3.270 1.00 24.33 H new ATOM 0 HA LEU A 11 18.790 11.524 -2.451 1.00 64.21 H new ATOM 0 HB2 LEU A 11 18.078 9.200 -0.880 1.00 21.45 H new ATOM 0 HB3 LEU A 11 19.806 9.307 -1.155 1.00 21.45 H new ATOM 0 HG LEU A 11 18.659 11.882 -0.388 1.00 42.30 H new ATOM 0 HD11 LEU A 11 18.193 11.304 1.957 1.00 42.43 H new ATOM 0 HD12 LEU A 11 17.056 10.520 0.835 1.00 42.43 H new ATOM 0 HD13 LEU A 11 18.379 9.579 1.563 1.00 42.43 H new ATOM 0 HD21 LEU A 11 20.509 11.837 1.231 1.00 43.13 H new ATOM 0 HD22 LEU A 11 20.848 10.147 0.789 1.00 43.13 H new ATOM 0 HD23 LEU A 11 21.050 11.440 -0.417 1.00 43.13 H new ATOM 161 N CYS A 12 19.600 8.609 -3.745 1.00 13.30 N ATOM 162 CA CYS A 12 20.472 7.971 -4.716 1.00 3.21 C ATOM 163 C CYS A 12 19.731 7.897 -6.052 1.00 72.24 C ATOM 164 O CYS A 12 20.284 8.246 -7.093 1.00 71.24 O ATOM 165 CB CYS A 12 20.934 6.592 -4.242 1.00 75.33 C ATOM 166 SG CYS A 12 19.583 5.452 -3.766 1.00 72.23 S ATOM 0 H CYS A 12 19.010 7.967 -3.215 1.00 13.30 H new ATOM 0 HA CYS A 12 21.379 8.563 -4.837 1.00 3.21 H new ATOM 0 HB2 CYS A 12 21.520 6.128 -5.036 1.00 75.33 H new ATOM 0 HB3 CYS A 12 21.600 6.721 -3.388 1.00 75.33 H new ATOM 0 HG CYS A 12 18.720 6.086 -3.028 1.00 72.23 H new ATOM 171 N GLY A 13 18.488 7.440 -5.979 1.00 1.21 N ATOM 172 CA GLY A 13 17.665 7.316 -7.169 1.00 64.33 C ATOM 173 C GLY A 13 17.424 5.845 -7.518 1.00 43.30 C ATOM 174 O GLY A 13 17.297 5.494 -8.690 1.00 1.44 O ATOM 0 H GLY A 13 18.032 7.151 -5.113 1.00 1.21 H new ATOM 0 HA2 GLY A 13 16.710 7.817 -7.009 1.00 64.33 H new ATOM 0 HA3 GLY A 13 18.151 7.817 -8.006 1.00 64.33 H new ATOM 178 N GLN A 14 17.367 5.026 -6.478 1.00 42.54 N ATOM 179 CA GLN A 14 17.143 3.602 -6.660 1.00 22.41 C ATOM 180 C GLN A 14 15.653 3.322 -6.869 1.00 31.40 C ATOM 181 O GLN A 14 14.827 3.676 -6.029 1.00 71.43 O ATOM 182 CB GLN A 14 17.689 2.805 -5.474 1.00 10.53 C ATOM 183 CG GLN A 14 17.352 1.319 -5.608 1.00 54.35 C ATOM 184 CD GLN A 14 18.264 0.467 -4.725 1.00 71.21 C ATOM 185 OE1 GLN A 14 18.967 -0.418 -5.185 1.00 72.32 O ATOM 186 NE2 GLN A 14 18.214 0.782 -3.434 1.00 24.53 N ATOM 0 H GLN A 14 17.472 5.321 -5.507 1.00 42.54 H new ATOM 0 HA GLN A 14 17.682 3.280 -7.551 1.00 22.41 H new ATOM 0 HB2 GLN A 14 18.770 2.932 -5.413 1.00 10.53 H new ATOM 0 HB3 GLN A 14 17.270 3.194 -4.546 1.00 10.53 H new ATOM 0 HG2 GLN A 14 16.311 1.152 -5.330 1.00 54.35 H new ATOM 0 HG3 GLN A 14 17.457 1.011 -6.648 1.00 54.35 H new ATOM 0 HE21 GLN A 14 17.603 1.535 -3.116 1.00 24.53 H new ATOM 0 HE22 GLN A 14 18.786 0.271 -2.762 1.00 24.53 H new ATOM 195 N VAL A 15 15.355 2.689 -7.994 1.00 61.45 N ATOM 196 CA VAL A 15 13.980 2.357 -8.325 1.00 63.02 C ATOM 197 C VAL A 15 13.777 0.846 -8.191 1.00 43.30 C ATOM 198 O VAL A 15 14.513 0.063 -8.789 1.00 64.04 O ATOM 199 CB VAL A 15 13.634 2.886 -9.719 1.00 22.34 C ATOM 200 CG1 VAL A 15 12.138 2.745 -10.003 1.00 12.23 C ATOM 201 CG2 VAL A 15 14.091 4.336 -9.884 1.00 10.44 C ATOM 0 H VAL A 15 16.043 2.397 -8.688 1.00 61.45 H new ATOM 0 HA VAL A 15 13.293 2.840 -7.630 1.00 63.02 H new ATOM 0 HB VAL A 15 14.171 2.281 -10.450 1.00 22.34 H new ATOM 0 HG11 VAL A 15 11.919 3.128 -11.000 1.00 12.23 H new ATOM 0 HG12 VAL A 15 11.855 1.694 -9.948 1.00 12.23 H new ATOM 0 HG13 VAL A 15 11.572 3.312 -9.264 1.00 12.23 H new ATOM 0 HG21 VAL A 15 13.833 4.687 -10.883 1.00 10.44 H new ATOM 0 HG22 VAL A 15 13.596 4.960 -9.141 1.00 10.44 H new ATOM 0 HG23 VAL A 15 15.171 4.395 -9.746 1.00 10.44 H new ATOM 211 N VAL A 16 12.777 0.483 -7.402 1.00 60.24 N ATOM 212 CA VAL A 16 12.468 -0.920 -7.183 1.00 24.20 C ATOM 213 C VAL A 16 10.967 -1.143 -7.371 1.00 3.15 C ATOM 214 O VAL A 16 10.154 -0.359 -6.884 1.00 72.05 O ATOM 215 CB VAL A 16 12.971 -1.357 -5.805 1.00 0.32 C ATOM 216 CG1 VAL A 16 14.340 -0.745 -5.501 1.00 63.13 C ATOM 217 CG2 VAL A 16 11.958 -1.001 -4.715 1.00 11.53 C ATOM 0 H VAL A 16 12.170 1.136 -6.906 1.00 60.24 H new ATOM 0 HA VAL A 16 12.982 -1.543 -7.914 1.00 24.20 H new ATOM 0 HB VAL A 16 13.084 -2.441 -5.818 1.00 0.32 H new ATOM 0 HG11 VAL A 16 14.674 -1.072 -4.516 1.00 63.13 H new ATOM 0 HG12 VAL A 16 15.059 -1.069 -6.254 1.00 63.13 H new ATOM 0 HG13 VAL A 16 14.264 0.342 -5.516 1.00 63.13 H new ATOM 0 HG21 VAL A 16 12.339 -1.322 -3.745 1.00 11.53 H new ATOM 0 HG22 VAL A 16 11.800 0.077 -4.704 1.00 11.53 H new ATOM 0 HG23 VAL A 16 11.013 -1.504 -4.918 1.00 11.53 H new ATOM 227 N LYS A 17 10.645 -2.217 -8.076 1.00 74.33 N ATOM 228 CA LYS A 17 9.255 -2.554 -8.334 1.00 0.12 C ATOM 229 C LYS A 17 8.794 -3.607 -7.324 1.00 11.13 C ATOM 230 O LYS A 17 9.324 -4.717 -7.293 1.00 40.33 O ATOM 231 CB LYS A 17 9.067 -2.976 -9.792 1.00 73.22 C ATOM 232 CG LYS A 17 7.583 -3.043 -10.157 1.00 32.11 C ATOM 233 CD LYS A 17 6.995 -4.415 -9.816 1.00 41.43 C ATOM 234 CE LYS A 17 5.480 -4.429 -10.027 1.00 31.42 C ATOM 235 NZ LYS A 17 5.153 -4.858 -11.405 1.00 10.33 N ATOM 0 H LYS A 17 11.323 -2.866 -8.477 1.00 74.33 H new ATOM 0 HA LYS A 17 8.619 -1.679 -8.196 1.00 0.12 H new ATOM 0 HB2 LYS A 17 9.575 -2.268 -10.447 1.00 73.22 H new ATOM 0 HB3 LYS A 17 9.529 -3.949 -9.955 1.00 73.22 H new ATOM 0 HG2 LYS A 17 7.038 -2.266 -9.621 1.00 32.11 H new ATOM 0 HG3 LYS A 17 7.457 -2.844 -11.221 1.00 32.11 H new ATOM 0 HD2 LYS A 17 7.460 -5.179 -10.439 1.00 41.43 H new ATOM 0 HD3 LYS A 17 7.224 -4.666 -8.780 1.00 41.43 H new ATOM 0 HE2 LYS A 17 5.013 -5.104 -9.309 1.00 31.42 H new ATOM 0 HE3 LYS A 17 5.072 -3.435 -9.843 1.00 31.42 H new ATOM 0 HZ1 LYS A 17 4.121 -4.862 -11.532 1.00 10.33 H new ATOM 0 HZ2 LYS A 17 5.583 -4.199 -12.085 1.00 10.33 H new ATOM 0 HZ3 LYS A 17 5.526 -5.815 -11.568 1.00 10.33 H new ATOM 248 N VAL A 18 7.811 -3.222 -6.523 1.00 73.34 N ATOM 249 CA VAL A 18 7.273 -4.120 -5.514 1.00 60.14 C ATOM 250 C VAL A 18 6.508 -5.253 -6.202 1.00 44.14 C ATOM 251 O VAL A 18 5.557 -5.006 -6.942 1.00 4.04 O ATOM 252 CB VAL A 18 6.413 -3.335 -4.522 1.00 34.20 C ATOM 253 CG1 VAL A 18 5.636 -4.281 -3.603 1.00 24.03 C ATOM 254 CG2 VAL A 18 7.266 -2.360 -3.709 1.00 54.43 C ATOM 0 H VAL A 18 7.373 -2.301 -6.552 1.00 73.34 H new ATOM 0 HA VAL A 18 8.079 -4.575 -4.938 1.00 60.14 H new ATOM 0 HB VAL A 18 5.690 -2.752 -5.093 1.00 34.20 H new ATOM 0 HG11 VAL A 18 5.032 -3.698 -2.907 1.00 24.03 H new ATOM 0 HG12 VAL A 18 4.985 -4.918 -4.202 1.00 24.03 H new ATOM 0 HG13 VAL A 18 6.336 -4.902 -3.044 1.00 24.03 H new ATOM 0 HG21 VAL A 18 6.630 -1.815 -3.012 1.00 54.43 H new ATOM 0 HG22 VAL A 18 8.022 -2.914 -3.153 1.00 54.43 H new ATOM 0 HG23 VAL A 18 7.754 -1.655 -4.382 1.00 54.43 H new ATOM 264 N LEU A 19 6.954 -6.472 -5.935 1.00 41.34 N ATOM 265 CA LEU A 19 6.324 -7.644 -6.518 1.00 45.11 C ATOM 266 C LEU A 19 5.241 -8.161 -5.570 1.00 20.23 C ATOM 267 O LEU A 19 4.169 -8.573 -6.012 1.00 11.22 O ATOM 268 CB LEU A 19 7.377 -8.694 -6.881 1.00 4.32 C ATOM 269 CG LEU A 19 8.347 -9.083 -5.764 1.00 25.24 C ATOM 270 CD1 LEU A 19 8.545 -10.600 -5.713 1.00 21.14 C ATOM 271 CD2 LEU A 19 9.676 -8.336 -5.905 1.00 34.53 C ATOM 0 H LEU A 19 7.744 -6.673 -5.322 1.00 41.34 H new ATOM 0 HA LEU A 19 5.830 -7.385 -7.454 1.00 45.11 H new ATOM 0 HB2 LEU A 19 6.863 -9.594 -7.219 1.00 4.32 H new ATOM 0 HB3 LEU A 19 7.957 -8.322 -7.726 1.00 4.32 H new ATOM 0 HG LEU A 19 7.909 -8.783 -4.812 1.00 25.24 H new ATOM 0 HD11 LEU A 19 9.239 -10.850 -4.910 1.00 21.14 H new ATOM 0 HD12 LEU A 19 7.587 -11.086 -5.529 1.00 21.14 H new ATOM 0 HD13 LEU A 19 8.950 -10.946 -6.664 1.00 21.14 H new ATOM 0 HD21 LEU A 19 10.347 -8.631 -5.098 1.00 34.53 H new ATOM 0 HD22 LEU A 19 10.132 -8.582 -6.864 1.00 34.53 H new ATOM 0 HD23 LEU A 19 9.497 -7.262 -5.853 1.00 34.53 H new ATOM 283 N GLU A 20 5.558 -8.123 -4.284 1.00 44.14 N ATOM 284 CA GLU A 20 4.625 -8.583 -3.269 1.00 52.55 C ATOM 285 C GLU A 20 4.815 -7.790 -1.975 1.00 53.30 C ATOM 286 O GLU A 20 5.714 -8.084 -1.189 1.00 74.32 O ATOM 287 CB GLU A 20 4.780 -10.084 -3.021 1.00 4.35 C ATOM 288 CG GLU A 20 6.251 -10.456 -2.813 1.00 14.32 C ATOM 289 CD GLU A 20 6.382 -11.864 -2.229 1.00 40.44 C ATOM 290 OE1 GLU A 20 5.610 -12.240 -1.335 1.00 41.31 O ATOM 291 OE2 GLU A 20 7.328 -12.578 -2.740 1.00 13.24 O ATOM 0 H GLU A 20 6.448 -7.781 -3.922 1.00 44.14 H new ATOM 0 HA GLU A 20 3.611 -8.412 -3.631 1.00 52.55 H new ATOM 0 HB2 GLU A 20 4.200 -10.373 -2.144 1.00 4.35 H new ATOM 0 HB3 GLU A 20 4.377 -10.640 -3.867 1.00 4.35 H new ATOM 0 HG2 GLU A 20 6.782 -10.402 -3.764 1.00 14.32 H new ATOM 0 HG3 GLU A 20 6.721 -9.735 -2.144 1.00 14.32 H new ATOM 298 N GLU A 21 3.954 -6.799 -1.793 1.00 52.24 N ATOM 299 CA GLU A 21 4.016 -5.962 -0.608 1.00 10.33 C ATOM 300 C GLU A 21 3.936 -6.823 0.654 1.00 11.25 C ATOM 301 O GLU A 21 3.447 -7.950 0.611 1.00 71.41 O ATOM 302 CB GLU A 21 2.908 -4.906 -0.623 1.00 73.31 C ATOM 303 CG GLU A 21 3.175 -3.815 0.416 1.00 20.42 C ATOM 304 CD GLU A 21 2.297 -4.010 1.654 1.00 45.23 C ATOM 305 OE1 GLU A 21 1.032 -4.091 1.417 1.00 74.50 O ATOM 306 OE2 GLU A 21 2.817 -4.077 2.778 1.00 71.20 O ATOM 0 H GLU A 21 3.210 -6.557 -2.447 1.00 52.24 H new ATOM 0 HA GLU A 21 4.972 -5.438 -0.607 1.00 10.33 H new ATOM 0 HB2 GLU A 21 2.840 -4.459 -1.615 1.00 73.31 H new ATOM 0 HB3 GLU A 21 1.947 -5.379 -0.420 1.00 73.31 H new ATOM 0 HG2 GLU A 21 4.226 -3.832 0.705 1.00 20.42 H new ATOM 0 HG3 GLU A 21 2.981 -2.836 -0.022 1.00 20.42 H new ATOM 313 N GLY A 22 4.423 -6.257 1.749 1.00 32.33 N ATOM 314 CA GLY A 22 4.412 -6.959 3.022 1.00 32.01 C ATOM 315 C GLY A 22 3.680 -6.144 4.091 1.00 23.43 C ATOM 316 O GLY A 22 2.523 -6.422 4.403 1.00 43.11 O ATOM 0 H GLY A 22 4.827 -5.321 1.781 1.00 32.33 H new ATOM 0 HA2 GLY A 22 3.927 -7.928 2.903 1.00 32.01 H new ATOM 0 HA3 GLY A 22 5.435 -7.152 3.344 1.00 32.01 H new ATOM 320 N GLY A 23 4.385 -5.157 4.623 1.00 51.12 N ATOM 321 CA GLY A 23 3.817 -4.300 5.650 1.00 30.23 C ATOM 322 C GLY A 23 4.889 -3.401 6.268 1.00 11.24 C ATOM 323 O GLY A 23 5.119 -3.442 7.476 1.00 52.24 O ATOM 0 H GLY A 23 5.345 -4.931 4.362 1.00 51.12 H new ATOM 0 HA2 GLY A 23 3.026 -3.686 5.220 1.00 30.23 H new ATOM 0 HA3 GLY A 23 3.358 -4.912 6.427 1.00 30.23 H new ATOM 327 N GLY A 24 5.516 -2.608 5.412 1.00 72.15 N ATOM 328 CA GLY A 24 6.559 -1.700 5.859 1.00 54.43 C ATOM 329 C GLY A 24 6.952 -0.726 4.745 1.00 63.41 C ATOM 330 O GLY A 24 6.326 -0.704 3.686 1.00 2.41 O ATOM 0 H GLY A 24 5.322 -2.575 4.411 1.00 72.15 H new ATOM 0 HA2 GLY A 24 6.213 -1.142 6.729 1.00 54.43 H new ATOM 0 HA3 GLY A 24 7.433 -2.271 6.173 1.00 54.43 H new ATOM 334 N THR A 25 7.987 0.053 5.022 1.00 61.44 N ATOM 335 CA THR A 25 8.471 1.025 4.057 1.00 63.31 C ATOM 336 C THR A 25 9.939 0.753 3.716 1.00 74.40 C ATOM 337 O THR A 25 10.647 0.100 4.481 1.00 33.30 O ATOM 338 CB THR A 25 8.231 2.422 4.631 1.00 74.12 C ATOM 339 OG1 THR A 25 6.814 2.570 4.601 1.00 34.42 O ATOM 340 CG2 THR A 25 8.741 3.531 3.708 1.00 3.14 C ATOM 0 H THR A 25 8.504 0.031 5.901 1.00 61.44 H new ATOM 0 HA THR A 25 7.930 0.948 3.114 1.00 63.31 H new ATOM 0 HB THR A 25 8.720 2.504 5.601 1.00 74.12 H new ATOM 0 HG1 THR A 25 6.569 3.449 4.958 1.00 34.42 H new ATOM 0 HG21 THR A 25 8.546 4.502 4.163 1.00 3.14 H new ATOM 0 HG22 THR A 25 9.813 3.412 3.554 1.00 3.14 H new ATOM 0 HG23 THR A 25 8.228 3.470 2.748 1.00 3.14 H new ATOM 348 N LEU A 26 10.350 1.266 2.566 1.00 22.15 N ATOM 349 CA LEU A 26 11.720 1.087 2.115 1.00 55.23 C ATOM 350 C LEU A 26 12.507 2.375 2.363 1.00 60.30 C ATOM 351 O LEU A 26 12.614 3.222 1.478 1.00 42.43 O ATOM 352 CB LEU A 26 11.747 0.621 0.658 1.00 31.14 C ATOM 353 CG LEU A 26 10.604 -0.301 0.227 1.00 24.04 C ATOM 354 CD1 LEU A 26 10.304 -0.142 -1.264 1.00 50.41 C ATOM 355 CD2 LEU A 26 10.903 -1.755 0.599 1.00 23.34 C ATOM 0 H LEU A 26 9.759 1.805 1.933 1.00 22.15 H new ATOM 0 HA LEU A 26 12.210 0.299 2.687 1.00 55.23 H new ATOM 0 HB2 LEU A 26 11.739 1.501 0.016 1.00 31.14 H new ATOM 0 HB3 LEU A 26 12.690 0.105 0.480 1.00 31.14 H new ATOM 0 HG LEU A 26 9.705 -0.007 0.769 1.00 24.04 H new ATOM 0 HD11 LEU A 26 9.488 -0.808 -1.544 1.00 50.41 H new ATOM 0 HD12 LEU A 26 10.017 0.889 -1.469 1.00 50.41 H new ATOM 0 HD13 LEU A 26 11.193 -0.394 -1.843 1.00 50.41 H new ATOM 0 HD21 LEU A 26 10.075 -2.389 0.282 1.00 23.34 H new ATOM 0 HD22 LEU A 26 11.818 -2.077 0.102 1.00 23.34 H new ATOM 0 HD23 LEU A 26 11.029 -1.836 1.679 1.00 23.34 H new ATOM 367 N VAL A 27 13.038 2.482 3.573 1.00 41.52 N ATOM 368 CA VAL A 27 13.812 3.653 3.948 1.00 12.52 C ATOM 369 C VAL A 27 15.241 3.505 3.422 1.00 41.42 C ATOM 370 O VAL A 27 16.029 2.732 3.965 1.00 24.10 O ATOM 371 CB VAL A 27 13.751 3.858 5.463 1.00 33.53 C ATOM 372 CG1 VAL A 27 14.594 5.061 5.889 1.00 24.12 C ATOM 373 CG2 VAL A 27 12.304 4.005 5.938 1.00 10.14 C ATOM 0 H VAL A 27 12.947 1.778 4.305 1.00 41.52 H new ATOM 0 HA VAL A 27 13.390 4.550 3.495 1.00 12.52 H new ATOM 0 HB VAL A 27 14.171 2.971 5.938 1.00 33.53 H new ATOM 0 HG11 VAL A 27 14.533 5.184 6.970 1.00 24.12 H new ATOM 0 HG12 VAL A 27 15.632 4.898 5.601 1.00 24.12 H new ATOM 0 HG13 VAL A 27 14.218 5.960 5.400 1.00 24.12 H new ATOM 0 HG21 VAL A 27 12.289 4.150 7.018 1.00 10.14 H new ATOM 0 HG22 VAL A 27 11.847 4.866 5.450 1.00 10.14 H new ATOM 0 HG23 VAL A 27 11.745 3.105 5.684 1.00 10.14 H new ATOM 383 N CYS A 28 15.533 4.259 2.372 1.00 74.55 N ATOM 384 CA CYS A 28 16.853 4.219 1.766 1.00 3.53 C ATOM 385 C CYS A 28 17.511 5.587 1.963 1.00 72.34 C ATOM 386 O CYS A 28 16.849 6.619 1.857 1.00 2.32 O ATOM 387 CB CYS A 28 16.787 3.824 0.290 1.00 42.40 C ATOM 388 SG CYS A 28 18.406 3.454 -0.478 1.00 25.20 S ATOM 0 H CYS A 28 14.878 4.901 1.926 1.00 74.55 H new ATOM 0 HA CYS A 28 17.457 3.452 2.251 1.00 3.53 H new ATOM 0 HB2 CYS A 28 16.145 2.949 0.191 1.00 42.40 H new ATOM 0 HB3 CYS A 28 16.313 4.632 -0.267 1.00 42.40 H new ATOM 0 HG CYS A 28 18.231 3.130 -1.725 1.00 25.20 H new ATOM 393 N CYS A 29 18.805 5.551 2.243 1.00 72.22 N ATOM 394 CA CYS A 29 19.559 6.774 2.454 1.00 44.42 C ATOM 395 C CYS A 29 18.970 7.500 3.665 1.00 1.04 C ATOM 396 O CYS A 29 19.143 8.708 3.816 1.00 64.22 O ATOM 397 CB CYS A 29 19.564 7.659 1.206 1.00 13.24 C ATOM 398 SG CYS A 29 20.607 7.045 -0.167 1.00 24.13 S ATOM 0 H CYS A 29 19.351 4.693 2.329 1.00 72.22 H new ATOM 0 HA CYS A 29 20.603 6.530 2.650 1.00 44.42 H new ATOM 0 HB2 CYS A 29 18.540 7.763 0.847 1.00 13.24 H new ATOM 0 HB3 CYS A 29 19.906 8.655 1.486 1.00 13.24 H new ATOM 0 HG CYS A 29 19.986 7.221 -1.296 1.00 24.13 H new ATOM 403 N GLY A 30 18.285 6.730 4.500 1.00 53.33 N ATOM 404 CA GLY A 30 17.668 7.285 5.693 1.00 62.53 C ATOM 405 C GLY A 30 16.424 8.102 5.339 1.00 51.01 C ATOM 406 O GLY A 30 16.054 9.022 6.066 1.00 12.31 O ATOM 0 H GLY A 30 18.144 5.728 4.373 1.00 53.33 H new ATOM 0 HA2 GLY A 30 17.396 6.479 6.374 1.00 62.53 H new ATOM 0 HA3 GLY A 30 18.385 7.917 6.217 1.00 62.53 H new ATOM 410 N GLU A 31 15.814 7.737 4.221 1.00 61.40 N ATOM 411 CA GLU A 31 14.619 8.423 3.762 1.00 51.11 C ATOM 412 C GLU A 31 13.633 7.425 3.153 1.00 72.11 C ATOM 413 O GLU A 31 14.019 6.576 2.351 1.00 32.42 O ATOM 414 CB GLU A 31 14.971 9.526 2.760 1.00 23.43 C ATOM 415 CG GLU A 31 13.802 10.495 2.577 1.00 34.20 C ATOM 416 CD GLU A 31 14.297 11.939 2.478 1.00 75.40 C ATOM 417 OE1 GLU A 31 14.870 12.328 1.449 1.00 1.45 O ATOM 418 OE2 GLU A 31 14.066 12.667 3.518 1.00 64.21 O ATOM 0 H GLU A 31 16.125 6.974 3.619 1.00 61.40 H new ATOM 0 HA GLU A 31 14.143 8.895 4.621 1.00 51.11 H new ATOM 0 HB2 GLU A 31 15.849 10.071 3.107 1.00 23.43 H new ATOM 0 HB3 GLU A 31 15.232 9.080 1.800 1.00 23.43 H new ATOM 0 HG2 GLU A 31 13.247 10.235 1.676 1.00 34.20 H new ATOM 0 HG3 GLU A 31 13.112 10.400 3.415 1.00 34.20 H new ATOM 425 N ASP A 32 12.378 7.560 3.556 1.00 25.03 N ATOM 426 CA ASP A 32 11.334 6.680 3.061 1.00 54.15 C ATOM 427 C ASP A 32 11.181 6.876 1.551 1.00 24.32 C ATOM 428 O ASP A 32 10.800 7.954 1.096 1.00 3.24 O ATOM 429 CB ASP A 32 9.988 6.997 3.716 1.00 5.54 C ATOM 430 CG ASP A 32 10.048 7.252 5.224 1.00 24.34 C ATOM 431 OD1 ASP A 32 11.040 6.919 5.890 1.00 62.44 O ATOM 432 OD2 ASP A 32 9.006 7.827 5.722 1.00 53.15 O ATOM 0 H ASP A 32 12.061 8.266 4.220 1.00 25.03 H new ATOM 0 HA ASP A 32 11.618 5.655 3.298 1.00 54.15 H new ATOM 0 HB2 ASP A 32 9.562 7.875 3.231 1.00 5.54 H new ATOM 0 HB3 ASP A 32 9.306 6.168 3.530 1.00 5.54 H new ATOM 437 N MET A 33 11.487 5.818 0.815 1.00 31.50 N ATOM 438 CA MET A 33 11.388 5.860 -0.634 1.00 61.03 C ATOM 439 C MET A 33 10.039 6.427 -1.076 1.00 54.11 C ATOM 440 O MET A 33 9.033 6.257 -0.387 1.00 22.34 O ATOM 441 CB MET A 33 11.559 4.448 -1.199 1.00 50.11 C ATOM 442 CG MET A 33 12.113 4.492 -2.625 1.00 33.22 C ATOM 443 SD MET A 33 13.094 3.034 -2.943 1.00 54.21 S ATOM 444 CE MET A 33 14.322 3.202 -1.658 1.00 31.31 C ATOM 0 H MET A 33 11.804 4.926 1.195 1.00 31.50 H new ATOM 0 HA MET A 33 12.176 6.511 -1.014 1.00 61.03 H new ATOM 0 HB2 MET A 33 12.232 3.876 -0.561 1.00 50.11 H new ATOM 0 HB3 MET A 33 10.599 3.931 -1.194 1.00 50.11 H new ATOM 0 HG2 MET A 33 11.293 4.552 -3.341 1.00 33.22 H new ATOM 0 HG3 MET A 33 12.721 5.386 -2.761 1.00 33.22 H new ATOM 0 HE1 MET A 33 15.304 2.952 -2.059 1.00 31.31 H new ATOM 0 HE2 MET A 33 14.329 4.229 -1.294 1.00 31.31 H new ATOM 0 HE3 MET A 33 14.083 2.527 -0.836 1.00 31.31 H new ATOM 454 N VAL A 34 10.058 7.091 -2.223 1.00 14.25 N ATOM 455 CA VAL A 34 8.847 7.684 -2.764 1.00 21.11 C ATOM 456 C VAL A 34 8.207 6.711 -3.756 1.00 70.35 C ATOM 457 O VAL A 34 8.883 5.839 -4.300 1.00 53.52 O ATOM 458 CB VAL A 34 9.164 9.047 -3.384 1.00 23.10 C ATOM 459 CG1 VAL A 34 10.290 9.747 -2.621 1.00 11.42 C ATOM 460 CG2 VAL A 34 9.511 8.908 -4.867 1.00 23.01 C ATOM 0 H VAL A 34 10.893 7.231 -2.792 1.00 14.25 H new ATOM 0 HA VAL A 34 8.122 7.863 -1.970 1.00 21.11 H new ATOM 0 HB VAL A 34 8.270 9.666 -3.306 1.00 23.10 H new ATOM 0 HG11 VAL A 34 10.496 10.713 -3.082 1.00 11.42 H new ATOM 0 HG12 VAL A 34 9.989 9.896 -1.584 1.00 11.42 H new ATOM 0 HG13 VAL A 34 11.189 9.131 -2.653 1.00 11.42 H new ATOM 0 HG21 VAL A 34 9.732 9.891 -5.283 1.00 23.01 H new ATOM 0 HG22 VAL A 34 10.383 8.263 -4.978 1.00 23.01 H new ATOM 0 HG23 VAL A 34 8.666 8.471 -5.399 1.00 23.01 H new ATOM 470 N LYS A 35 6.910 6.893 -3.962 1.00 3.14 N ATOM 471 CA LYS A 35 6.171 6.041 -4.879 1.00 1.45 C ATOM 472 C LYS A 35 6.221 6.648 -6.283 1.00 62.42 C ATOM 473 O LYS A 35 6.320 7.865 -6.434 1.00 73.21 O ATOM 474 CB LYS A 35 4.751 5.803 -4.362 1.00 22.32 C ATOM 475 CG LYS A 35 4.280 4.384 -4.688 1.00 51.42 C ATOM 476 CD LYS A 35 4.288 3.503 -3.438 1.00 22.32 C ATOM 477 CE LYS A 35 2.964 2.749 -3.290 1.00 61.13 C ATOM 478 NZ LYS A 35 3.204 1.291 -3.217 1.00 33.44 N ATOM 0 H LYS A 35 6.352 7.618 -3.510 1.00 3.14 H new ATOM 0 HA LYS A 35 6.632 5.055 -4.940 1.00 1.45 H new ATOM 0 HB2 LYS A 35 4.721 5.961 -3.284 1.00 22.32 H new ATOM 0 HB3 LYS A 35 4.071 6.528 -4.810 1.00 22.32 H new ATOM 0 HG2 LYS A 35 3.274 4.418 -5.107 1.00 51.42 H new ATOM 0 HG3 LYS A 35 4.927 3.948 -5.449 1.00 51.42 H new ATOM 0 HD2 LYS A 35 5.112 2.791 -3.496 1.00 22.32 H new ATOM 0 HD3 LYS A 35 4.460 4.119 -2.556 1.00 22.32 H new ATOM 0 HE2 LYS A 35 2.446 3.084 -2.391 1.00 61.13 H new ATOM 0 HE3 LYS A 35 2.314 2.975 -4.135 1.00 61.13 H new ATOM 0 HZ1 LYS A 35 2.388 0.784 -3.616 1.00 33.44 H new ATOM 0 HZ2 LYS A 35 4.059 1.052 -3.760 1.00 33.44 H new ATOM 0 HZ3 LYS A 35 3.334 1.010 -2.224 1.00 33.44 H new ATOM 491 N GLN A 36 6.151 5.772 -7.274 1.00 22.22 N ATOM 492 CA GLN A 36 6.186 6.206 -8.660 1.00 31.50 C ATOM 493 C GLN A 36 4.897 5.797 -9.377 1.00 4.40 C ATOM 494 O GLN A 36 4.935 5.341 -10.519 1.00 4.34 O ATOM 495 CB GLN A 36 7.415 5.644 -9.379 1.00 54.10 C ATOM 496 CG GLN A 36 8.696 5.961 -8.605 1.00 3.43 C ATOM 497 CD GLN A 36 9.103 7.424 -8.796 1.00 21.34 C ATOM 498 OE1 GLN A 36 9.794 7.786 -9.734 1.00 24.44 O ATOM 499 NE2 GLN A 36 8.637 8.243 -7.857 1.00 21.25 N ATOM 0 H GLN A 36 6.070 4.763 -7.145 1.00 22.22 H new ATOM 0 HA GLN A 36 6.260 7.293 -8.679 1.00 31.50 H new ATOM 0 HB2 GLN A 36 7.312 4.565 -9.493 1.00 54.10 H new ATOM 0 HB3 GLN A 36 7.478 6.066 -10.382 1.00 54.10 H new ATOM 0 HG2 GLN A 36 8.545 5.757 -7.545 1.00 3.43 H new ATOM 0 HG3 GLN A 36 9.501 5.308 -8.943 1.00 3.43 H new ATOM 0 HE21 GLN A 36 8.064 7.875 -7.098 1.00 21.25 H new ATOM 0 HE22 GLN A 36 8.853 9.239 -7.896 1.00 21.25 H new ATOM 509 N ALA B 1 22.818 -3.127 -5.091 1.00 15.43 N ATOM 510 CA ALA B 1 21.525 -3.614 -5.538 1.00 40.24 C ATOM 511 C ALA B 1 21.685 -4.303 -6.896 1.00 4.22 C ATOM 512 O ALA B 1 21.100 -5.358 -7.134 1.00 11.25 O ATOM 513 CB ALA B 1 20.531 -2.452 -5.589 1.00 40.21 C ATOM 0 H1 ALA B 1 22.769 -2.891 -4.079 1.00 15.43 H new ATOM 0 H2 ALA B 1 23.537 -3.863 -5.241 1.00 15.43 H new ATOM 0 H3 ALA B 1 23.075 -2.277 -5.632 1.00 15.43 H new ATOM 0 HA ALA B 1 21.131 -4.351 -4.838 1.00 40.24 H new ATOM 0 HB1 ALA B 1 19.561 -2.818 -5.925 1.00 40.21 H new ATOM 0 HB2 ALA B 1 20.430 -2.015 -4.595 1.00 40.21 H new ATOM 0 HB3 ALA B 1 20.893 -1.694 -6.284 1.00 40.21 H new ATOM 519 N ASN B 2 22.482 -3.677 -7.750 1.00 3.24 N ATOM 520 CA ASN B 2 22.728 -4.216 -9.077 1.00 22.14 C ATOM 521 C ASN B 2 21.405 -4.690 -9.682 1.00 62.44 C ATOM 522 O ASN B 2 20.909 -5.762 -9.339 1.00 24.43 O ATOM 523 CB ASN B 2 23.677 -5.415 -9.017 1.00 72.22 C ATOM 524 CG ASN B 2 23.373 -6.294 -7.802 1.00 63.33 C ATOM 525 OD1 ASN B 2 23.673 -5.958 -6.669 1.00 12.42 O ATOM 526 ND2 ASN B 2 22.764 -7.438 -8.102 1.00 65.41 N ATOM 0 H ASN B 2 22.966 -2.802 -7.549 1.00 3.24 H new ATOM 0 HA ASN B 2 23.178 -3.430 -9.683 1.00 22.14 H new ATOM 0 HB2 ASN B 2 23.583 -6.004 -9.929 1.00 72.22 H new ATOM 0 HB3 ASN B 2 24.708 -5.065 -8.969 1.00 72.22 H new ATOM 0 HD21 ASN B 2 22.520 -8.095 -7.361 1.00 65.41 H new ATOM 0 HD22 ASN B 2 22.541 -7.658 -9.073 1.00 65.41 H new ATOM 533 N GLU B 3 20.871 -3.868 -10.573 1.00 14.11 N ATOM 534 CA GLU B 3 19.614 -4.189 -11.229 1.00 23.11 C ATOM 535 C GLU B 3 19.488 -5.702 -11.421 1.00 1.12 C ATOM 536 O GLU B 3 20.490 -6.396 -11.586 1.00 33.32 O ATOM 537 CB GLU B 3 19.491 -3.455 -12.566 1.00 15.02 C ATOM 538 CG GLU B 3 19.457 -1.939 -12.358 1.00 20.33 C ATOM 539 CD GLU B 3 19.292 -1.206 -13.691 1.00 32.41 C ATOM 540 OE1 GLU B 3 18.425 -1.576 -14.498 1.00 4.34 O ATOM 541 OE2 GLU B 3 20.103 -0.220 -13.874 1.00 54.23 O ATOM 0 H GLU B 3 21.285 -2.980 -10.856 1.00 14.11 H new ATOM 0 HA GLU B 3 18.797 -3.853 -10.591 1.00 23.11 H new ATOM 0 HB2 GLU B 3 20.331 -3.719 -13.208 1.00 15.02 H new ATOM 0 HB3 GLU B 3 18.584 -3.776 -13.079 1.00 15.02 H new ATOM 0 HG2 GLU B 3 18.635 -1.678 -11.691 1.00 20.33 H new ATOM 0 HG3 GLU B 3 20.377 -1.614 -11.872 1.00 20.33 H new ATOM 548 N GLY B 4 18.248 -6.168 -11.394 1.00 0.15 N ATOM 549 CA GLY B 4 17.977 -7.586 -11.562 1.00 4.51 C ATOM 550 C GLY B 4 18.150 -8.337 -10.241 1.00 34.34 C ATOM 551 O GLY B 4 18.571 -9.493 -10.229 1.00 42.25 O ATOM 0 H GLY B 4 17.420 -5.589 -11.258 1.00 0.15 H new ATOM 0 HA2 GLY B 4 16.961 -7.724 -11.933 1.00 4.51 H new ATOM 0 HA3 GLY B 4 18.650 -8.002 -12.312 1.00 4.51 H new ATOM 555 N ASP B 5 17.812 -7.651 -9.158 1.00 64.22 N ATOM 556 CA ASP B 5 17.924 -8.239 -7.834 1.00 64.34 C ATOM 557 C ASP B 5 16.562 -8.184 -7.140 1.00 23.30 C ATOM 558 O ASP B 5 15.644 -7.521 -7.620 1.00 30.33 O ATOM 559 CB ASP B 5 18.926 -7.471 -6.972 1.00 2.13 C ATOM 560 CG ASP B 5 20.272 -8.170 -6.764 1.00 55.54 C ATOM 561 OD1 ASP B 5 20.695 -8.848 -7.776 1.00 45.55 O ATOM 562 OD2 ASP B 5 20.884 -8.070 -5.691 1.00 23.04 O ATOM 0 H ASP B 5 17.461 -6.694 -9.171 1.00 64.22 H new ATOM 0 HA ASP B 5 18.264 -9.268 -7.950 1.00 64.34 H new ATOM 0 HB2 ASP B 5 19.106 -6.499 -7.430 1.00 2.13 H new ATOM 0 HB3 ASP B 5 18.476 -7.285 -5.997 1.00 2.13 H new ATOM 567 N VAL B 6 16.475 -8.888 -6.021 1.00 35.11 N ATOM 568 CA VAL B 6 15.240 -8.927 -5.256 1.00 52.32 C ATOM 569 C VAL B 6 15.560 -8.742 -3.771 1.00 13.33 C ATOM 570 O VAL B 6 16.512 -9.329 -3.260 1.00 4.33 O ATOM 571 CB VAL B 6 14.485 -10.225 -5.547 1.00 34.21 C ATOM 572 CG1 VAL B 6 13.536 -10.577 -4.400 1.00 1.20 C ATOM 573 CG2 VAL B 6 13.729 -10.133 -6.874 1.00 51.44 C ATOM 0 H VAL B 6 17.239 -9.436 -5.626 1.00 35.11 H new ATOM 0 HA VAL B 6 14.581 -8.110 -5.552 1.00 52.32 H new ATOM 0 HB VAL B 6 15.218 -11.027 -5.633 1.00 34.21 H new ATOM 0 HG11 VAL B 6 13.012 -11.504 -4.633 1.00 1.20 H new ATOM 0 HG12 VAL B 6 14.108 -10.704 -3.481 1.00 1.20 H new ATOM 0 HG13 VAL B 6 12.811 -9.774 -4.268 1.00 1.20 H new ATOM 0 HG21 VAL B 6 13.201 -11.069 -7.057 1.00 51.44 H new ATOM 0 HG22 VAL B 6 13.011 -9.314 -6.828 1.00 51.44 H new ATOM 0 HG23 VAL B 6 14.436 -9.951 -7.684 1.00 51.44 H new ATOM 583 N TYR B 7 14.744 -7.925 -3.120 1.00 41.45 N ATOM 584 CA TYR B 7 14.928 -7.655 -1.704 1.00 72.12 C ATOM 585 C TYR B 7 13.682 -8.044 -0.906 1.00 61.14 C ATOM 586 O TYR B 7 12.591 -7.540 -1.166 1.00 3.13 O ATOM 587 CB TYR B 7 15.143 -6.145 -1.587 1.00 4.11 C ATOM 588 CG TYR B 7 16.607 -5.714 -1.702 1.00 25.33 C ATOM 589 CD1 TYR B 7 17.432 -5.774 -0.596 1.00 40.40 C ATOM 590 CD2 TYR B 7 17.102 -5.267 -2.909 1.00 50.35 C ATOM 591 CE1 TYR B 7 18.810 -5.368 -0.704 1.00 31.53 C ATOM 592 CE2 TYR B 7 18.480 -4.862 -3.017 1.00 52.52 C ATOM 593 CZ TYR B 7 19.266 -4.932 -1.909 1.00 40.41 C ATOM 594 OH TYR B 7 20.567 -4.550 -2.010 1.00 53.53 O ATOM 0 H TYR B 7 13.954 -7.441 -3.547 1.00 41.45 H new ATOM 0 HA TYR B 7 15.767 -8.228 -1.310 1.00 72.12 H new ATOM 0 HB2 TYR B 7 14.566 -5.645 -2.364 1.00 4.11 H new ATOM 0 HB3 TYR B 7 14.749 -5.805 -0.629 1.00 4.11 H new ATOM 0 HD1 TYR B 7 17.044 -6.125 0.349 1.00 40.40 H new ATOM 0 HD2 TYR B 7 16.456 -5.221 -3.773 1.00 50.35 H new ATOM 0 HE1 TYR B 7 19.466 -5.409 0.153 1.00 31.53 H new ATOM 0 HE2 TYR B 7 18.880 -4.511 -3.957 1.00 52.52 H new ATOM 0 HH TYR B 7 21.108 -5.059 -1.371 1.00 53.53 H new ATOM 604 N LYS B 8 13.887 -8.939 0.050 1.00 12.50 N ATOM 605 CA LYS B 8 12.794 -9.401 0.888 1.00 11.14 C ATOM 606 C LYS B 8 13.030 -8.941 2.328 1.00 65.12 C ATOM 607 O LYS B 8 14.155 -8.997 2.824 1.00 70.04 O ATOM 608 CB LYS B 8 12.614 -10.914 0.748 1.00 43.44 C ATOM 609 CG LYS B 8 12.083 -11.526 2.046 1.00 61.43 C ATOM 610 CD LYS B 8 10.553 -11.525 2.066 1.00 61.21 C ATOM 611 CE LYS B 8 10.016 -12.620 2.990 1.00 51.03 C ATOM 612 NZ LYS B 8 8.732 -13.147 2.477 1.00 61.03 N ATOM 0 H LYS B 8 14.793 -9.356 0.262 1.00 12.50 H new ATOM 0 HA LYS B 8 11.852 -8.959 0.562 1.00 11.14 H new ATOM 0 HB2 LYS B 8 11.924 -11.128 -0.068 1.00 43.44 H new ATOM 0 HB3 LYS B 8 13.567 -11.375 0.488 1.00 43.44 H new ATOM 0 HG2 LYS B 8 12.451 -12.547 2.148 1.00 61.43 H new ATOM 0 HG3 LYS B 8 12.462 -10.964 2.899 1.00 61.43 H new ATOM 0 HD2 LYS B 8 10.191 -10.553 2.400 1.00 61.21 H new ATOM 0 HD3 LYS B 8 10.172 -11.677 1.056 1.00 61.21 H new ATOM 0 HE2 LYS B 8 10.743 -13.428 3.067 1.00 51.03 H new ATOM 0 HE3 LYS B 8 9.877 -12.220 3.995 1.00 51.03 H new ATOM 0 HZ1 LYS B 8 8.381 -13.889 3.116 1.00 61.03 H new ATOM 0 HZ2 LYS B 8 8.036 -12.376 2.427 1.00 61.03 H new ATOM 0 HZ3 LYS B 8 8.875 -13.547 1.528 1.00 61.03 H new ATOM 625 N CYS B 9 11.953 -8.496 2.959 1.00 64.34 N ATOM 626 CA CYS B 9 12.030 -8.027 4.331 1.00 62.22 C ATOM 627 C CYS B 9 11.983 -9.244 5.258 1.00 5.54 C ATOM 628 O CYS B 9 11.435 -10.284 4.897 1.00 3.32 O ATOM 629 CB CYS B 9 10.919 -7.025 4.649 1.00 73.21 C ATOM 630 SG CYS B 9 10.966 -6.338 6.347 1.00 72.44 S ATOM 0 H CYS B 9 11.022 -8.451 2.544 1.00 64.34 H new ATOM 0 HA CYS B 9 12.967 -7.491 4.483 1.00 62.22 H new ATOM 0 HB2 CYS B 9 10.977 -6.201 3.937 1.00 73.21 H new ATOM 0 HB3 CYS B 9 9.956 -7.511 4.496 1.00 73.21 H new ATOM 0 HG CYS B 9 9.776 -5.941 6.688 1.00 72.44 H new ATOM 635 N GLU B 10 12.567 -9.073 6.435 1.00 65.32 N ATOM 636 CA GLU B 10 12.600 -10.144 7.417 1.00 55.22 C ATOM 637 C GLU B 10 11.659 -9.826 8.581 1.00 63.23 C ATOM 638 O GLU B 10 11.933 -10.193 9.722 1.00 1.35 O ATOM 639 CB GLU B 10 14.026 -10.388 7.915 1.00 72.24 C ATOM 640 CG GLU B 10 14.880 -11.047 6.830 1.00 21.01 C ATOM 641 CD GLU B 10 15.281 -12.467 7.234 1.00 2.15 C ATOM 642 OE1 GLU B 10 15.694 -12.692 8.381 1.00 33.22 O ATOM 643 OE2 GLU B 10 15.149 -13.355 6.308 1.00 45.04 O ATOM 0 H GLU B 10 13.021 -8.209 6.731 1.00 65.32 H new ATOM 0 HA GLU B 10 12.256 -11.061 6.938 1.00 55.22 H new ATOM 0 HB2 GLU B 10 14.478 -9.442 8.214 1.00 72.24 H new ATOM 0 HB3 GLU B 10 14.002 -11.024 8.800 1.00 72.24 H new ATOM 0 HG2 GLU B 10 14.325 -11.075 5.892 1.00 21.01 H new ATOM 0 HG3 GLU B 10 15.774 -10.449 6.653 1.00 21.01 H new ATOM 650 N LEU B 11 10.570 -9.147 8.251 1.00 31.31 N ATOM 651 CA LEU B 11 9.588 -8.775 9.255 1.00 32.31 C ATOM 652 C LEU B 11 8.182 -8.955 8.678 1.00 43.14 C ATOM 653 O LEU B 11 7.447 -9.851 9.090 1.00 13.14 O ATOM 654 CB LEU B 11 9.863 -7.365 9.778 1.00 0.40 C ATOM 655 CG LEU B 11 10.425 -7.272 11.198 1.00 60.34 C ATOM 656 CD1 LEU B 11 11.805 -6.611 11.200 1.00 52.42 C ATOM 657 CD2 LEU B 11 9.445 -6.557 12.130 1.00 15.32 C ATOM 0 H LEU B 11 10.346 -8.845 7.303 1.00 31.31 H new ATOM 0 HA LEU B 11 9.663 -9.431 10.123 1.00 32.31 H new ATOM 0 HB2 LEU B 11 10.563 -6.878 9.099 1.00 0.40 H new ATOM 0 HB3 LEU B 11 8.933 -6.797 9.739 1.00 0.40 H new ATOM 0 HG LEU B 11 10.553 -8.284 11.581 1.00 60.34 H new ATOM 0 HD11 LEU B 11 12.181 -6.557 12.222 1.00 52.42 H new ATOM 0 HD12 LEU B 11 12.491 -7.199 10.591 1.00 52.42 H new ATOM 0 HD13 LEU B 11 11.727 -5.605 10.789 1.00 52.42 H new ATOM 0 HD21 LEU B 11 9.869 -6.505 13.133 1.00 15.32 H new ATOM 0 HD22 LEU B 11 9.262 -5.548 11.760 1.00 15.32 H new ATOM 0 HD23 LEU B 11 8.505 -7.108 12.162 1.00 15.32 H new ATOM 669 N CYS B 12 7.851 -8.088 7.733 1.00 41.44 N ATOM 670 CA CYS B 12 6.547 -8.139 7.094 1.00 54.12 C ATOM 671 C CYS B 12 6.578 -9.231 6.022 1.00 11.43 C ATOM 672 O CYS B 12 5.691 -10.082 5.971 1.00 5.32 O ATOM 673 CB CYS B 12 6.147 -6.781 6.513 1.00 42.53 C ATOM 674 SG CYS B 12 7.382 -6.035 5.387 1.00 44.42 S ATOM 0 H CYS B 12 8.463 -7.346 7.394 1.00 41.44 H new ATOM 0 HA CYS B 12 5.786 -8.381 7.836 1.00 54.12 H new ATOM 0 HB2 CYS B 12 5.206 -6.895 5.974 1.00 42.53 H new ATOM 0 HB3 CYS B 12 5.961 -6.090 7.335 1.00 42.53 H new ATOM 0 HG CYS B 12 7.164 -4.757 5.289 1.00 44.42 H new ATOM 679 N GLY B 13 7.610 -9.171 5.193 1.00 42.01 N ATOM 680 CA GLY B 13 7.769 -10.144 4.125 1.00 40.10 C ATOM 681 C GLY B 13 7.559 -9.495 2.756 1.00 52.40 C ATOM 682 O GLY B 13 7.117 -10.152 1.814 1.00 4.13 O ATOM 0 H GLY B 13 8.344 -8.464 5.239 1.00 42.01 H new ATOM 0 HA2 GLY B 13 8.765 -10.583 4.174 1.00 40.10 H new ATOM 0 HA3 GLY B 13 7.055 -10.957 4.259 1.00 40.10 H new ATOM 686 N GLN B 14 7.884 -8.213 2.688 1.00 5.23 N ATOM 687 CA GLN B 14 7.738 -7.467 1.450 1.00 55.13 C ATOM 688 C GLN B 14 8.915 -7.751 0.515 1.00 4.24 C ATOM 689 O GLN B 14 10.072 -7.651 0.922 1.00 10.31 O ATOM 690 CB GLN B 14 7.604 -5.967 1.724 1.00 24.22 C ATOM 691 CG GLN B 14 7.653 -5.165 0.422 1.00 14.01 C ATOM 692 CD GLN B 14 7.166 -3.731 0.644 1.00 62.31 C ATOM 693 OE1 GLN B 14 6.229 -3.263 0.020 1.00 22.30 O ATOM 694 NE2 GLN B 14 7.856 -3.063 1.565 1.00 51.33 N ATOM 0 H GLN B 14 8.249 -7.671 3.471 1.00 5.23 H new ATOM 0 HA GLN B 14 6.822 -7.796 0.958 1.00 55.13 H new ATOM 0 HB2 GLN B 14 6.665 -5.771 2.241 1.00 24.22 H new ATOM 0 HB3 GLN B 14 8.406 -5.642 2.386 1.00 24.22 H new ATOM 0 HG2 GLN B 14 8.673 -5.151 0.037 1.00 14.01 H new ATOM 0 HG3 GLN B 14 7.034 -5.651 -0.332 1.00 14.01 H new ATOM 0 HE21 GLN B 14 8.630 -3.516 2.050 1.00 51.33 H new ATOM 0 HE22 GLN B 14 7.611 -2.098 1.786 1.00 51.33 H new ATOM 703 N VAL B 15 8.581 -8.099 -0.718 1.00 74.14 N ATOM 704 CA VAL B 15 9.597 -8.398 -1.712 1.00 73.33 C ATOM 705 C VAL B 15 9.484 -7.400 -2.866 1.00 63.30 C ATOM 706 O VAL B 15 8.404 -7.208 -3.424 1.00 23.23 O ATOM 707 CB VAL B 15 9.471 -9.854 -2.167 1.00 71.23 C ATOM 708 CG1 VAL B 15 10.672 -10.268 -3.021 1.00 53.21 C ATOM 709 CG2 VAL B 15 9.300 -10.791 -0.970 1.00 43.32 C ATOM 0 H VAL B 15 7.621 -8.181 -1.052 1.00 74.14 H new ATOM 0 HA VAL B 15 10.594 -8.290 -1.284 1.00 73.33 H new ATOM 0 HB VAL B 15 8.577 -9.935 -2.785 1.00 71.23 H new ATOM 0 HG11 VAL B 15 10.557 -11.307 -3.331 1.00 53.21 H new ATOM 0 HG12 VAL B 15 10.728 -9.630 -3.903 1.00 53.21 H new ATOM 0 HG13 VAL B 15 11.587 -10.162 -2.438 1.00 53.21 H new ATOM 0 HG21 VAL B 15 9.213 -11.819 -1.322 1.00 43.32 H new ATOM 0 HG22 VAL B 15 10.166 -10.704 -0.314 1.00 43.32 H new ATOM 0 HG23 VAL B 15 8.399 -10.518 -0.420 1.00 43.32 H new ATOM 719 N VAL B 16 10.615 -6.790 -3.190 1.00 52.32 N ATOM 720 CA VAL B 16 10.658 -5.815 -4.267 1.00 11.52 C ATOM 721 C VAL B 16 11.845 -6.122 -5.181 1.00 70.00 C ATOM 722 O VAL B 16 12.944 -6.400 -4.704 1.00 4.03 O ATOM 723 CB VAL B 16 10.699 -4.398 -3.690 1.00 34.24 C ATOM 724 CG1 VAL B 16 9.705 -4.248 -2.535 1.00 52.31 C ATOM 725 CG2 VAL B 16 12.115 -4.027 -3.246 1.00 71.12 C ATOM 0 H VAL B 16 11.509 -6.952 -2.726 1.00 52.32 H new ATOM 0 HA VAL B 16 9.755 -5.878 -4.874 1.00 11.52 H new ATOM 0 HB VAL B 16 10.404 -3.706 -4.479 1.00 34.24 H new ATOM 0 HG11 VAL B 16 9.754 -3.232 -2.143 1.00 52.31 H new ATOM 0 HG12 VAL B 16 8.696 -4.450 -2.895 1.00 52.31 H new ATOM 0 HG13 VAL B 16 9.957 -4.955 -1.744 1.00 52.31 H new ATOM 0 HG21 VAL B 16 12.116 -3.015 -2.840 1.00 71.12 H new ATOM 0 HG22 VAL B 16 12.451 -4.726 -2.480 1.00 71.12 H new ATOM 0 HG23 VAL B 16 12.789 -4.075 -4.101 1.00 71.12 H new ATOM 735 N LYS B 17 11.584 -6.063 -6.478 1.00 13.50 N ATOM 736 CA LYS B 17 12.618 -6.331 -7.463 1.00 73.34 C ATOM 737 C LYS B 17 13.271 -5.013 -7.883 1.00 1.21 C ATOM 738 O LYS B 17 12.608 -4.136 -8.436 1.00 22.25 O ATOM 739 CB LYS B 17 12.047 -7.135 -8.633 1.00 3.02 C ATOM 740 CG LYS B 17 13.130 -7.436 -9.672 1.00 53.43 C ATOM 741 CD LYS B 17 13.201 -6.328 -10.725 1.00 45.34 C ATOM 742 CE LYS B 17 14.278 -6.634 -11.769 1.00 52.44 C ATOM 743 NZ LYS B 17 13.657 -7.031 -13.052 1.00 22.10 N ATOM 0 H LYS B 17 10.671 -5.833 -6.870 1.00 13.50 H new ATOM 0 HA LYS B 17 13.403 -6.952 -7.032 1.00 73.34 H new ATOM 0 HB2 LYS B 17 11.622 -8.069 -8.264 1.00 3.02 H new ATOM 0 HB3 LYS B 17 11.235 -6.578 -9.100 1.00 3.02 H new ATOM 0 HG2 LYS B 17 14.096 -7.535 -9.177 1.00 53.43 H new ATOM 0 HG3 LYS B 17 12.920 -8.390 -10.156 1.00 53.43 H new ATOM 0 HD2 LYS B 17 12.233 -6.224 -11.215 1.00 45.34 H new ATOM 0 HD3 LYS B 17 13.418 -5.375 -10.242 1.00 45.34 H new ATOM 0 HE2 LYS B 17 14.907 -5.757 -11.919 1.00 52.44 H new ATOM 0 HE3 LYS B 17 14.926 -7.433 -11.409 1.00 52.44 H new ATOM 0 HZ1 LYS B 17 14.401 -7.235 -13.749 1.00 22.10 H new ATOM 0 HZ2 LYS B 17 13.075 -7.881 -12.908 1.00 22.10 H new ATOM 0 HZ3 LYS B 17 13.058 -6.256 -13.402 1.00 22.10 H new ATOM 756 N VAL B 18 14.563 -4.915 -7.605 1.00 11.21 N ATOM 757 CA VAL B 18 15.312 -3.717 -7.947 1.00 24.54 C ATOM 758 C VAL B 18 15.440 -3.619 -9.469 1.00 23.11 C ATOM 759 O VAL B 18 16.012 -4.502 -10.105 1.00 63.54 O ATOM 760 CB VAL B 18 16.666 -3.726 -7.232 1.00 73.12 C ATOM 761 CG1 VAL B 18 17.553 -2.581 -7.725 1.00 34.20 C ATOM 762 CG2 VAL B 18 16.484 -3.665 -5.715 1.00 23.25 C ATOM 0 H VAL B 18 15.110 -5.644 -7.147 1.00 11.21 H new ATOM 0 HA VAL B 18 14.785 -2.825 -7.607 1.00 24.54 H new ATOM 0 HB VAL B 18 17.166 -4.664 -7.472 1.00 73.12 H new ATOM 0 HG11 VAL B 18 18.509 -2.610 -7.202 1.00 34.20 H new ATOM 0 HG12 VAL B 18 17.723 -2.688 -8.796 1.00 34.20 H new ATOM 0 HG13 VAL B 18 17.060 -1.629 -7.529 1.00 34.20 H new ATOM 0 HG21 VAL B 18 17.461 -3.673 -5.231 1.00 23.25 H new ATOM 0 HG22 VAL B 18 15.954 -2.751 -5.449 1.00 23.25 H new ATOM 0 HG23 VAL B 18 15.907 -4.528 -5.383 1.00 23.25 H new ATOM 772 N LEU B 19 14.899 -2.536 -10.007 1.00 34.03 N ATOM 773 CA LEU B 19 14.944 -2.311 -11.442 1.00 24.03 C ATOM 774 C LEU B 19 16.087 -1.345 -11.764 1.00 71.33 C ATOM 775 O LEU B 19 16.743 -1.479 -12.796 1.00 4.23 O ATOM 776 CB LEU B 19 13.581 -1.844 -11.955 1.00 14.13 C ATOM 777 CG LEU B 19 13.123 -0.463 -11.480 1.00 72.34 C ATOM 778 CD1 LEU B 19 12.843 0.460 -12.668 1.00 5.21 C ATOM 779 CD2 LEU B 19 11.915 -0.577 -10.547 1.00 20.53 C ATOM 0 H LEU B 19 14.427 -1.805 -9.475 1.00 34.03 H new ATOM 0 HA LEU B 19 15.153 -3.242 -11.968 1.00 24.03 H new ATOM 0 HB2 LEU B 19 13.606 -1.842 -13.045 1.00 14.13 H new ATOM 0 HB3 LEU B 19 12.832 -2.577 -11.655 1.00 14.13 H new ATOM 0 HG LEU B 19 13.933 -0.013 -10.906 1.00 72.34 H new ATOM 0 HD11 LEU B 19 12.519 1.435 -12.303 1.00 5.21 H new ATOM 0 HD12 LEU B 19 13.751 0.577 -13.260 1.00 5.21 H new ATOM 0 HD13 LEU B 19 12.059 0.026 -13.289 1.00 5.21 H new ATOM 0 HD21 LEU B 19 11.610 0.418 -10.224 1.00 20.53 H new ATOM 0 HD22 LEU B 19 11.091 -1.056 -11.076 1.00 20.53 H new ATOM 0 HD23 LEU B 19 12.183 -1.175 -9.676 1.00 20.53 H new ATOM 791 N GLU B 20 16.288 -0.395 -10.864 1.00 23.22 N ATOM 792 CA GLU B 20 17.340 0.592 -11.041 1.00 30.23 C ATOM 793 C GLU B 20 18.145 0.748 -9.748 1.00 74.31 C ATOM 794 O GLU B 20 17.721 1.446 -8.830 1.00 32.24 O ATOM 795 CB GLU B 20 16.761 1.935 -11.490 1.00 44.21 C ATOM 796 CG GLU B 20 17.876 2.914 -11.868 1.00 32.15 C ATOM 797 CD GLU B 20 17.496 3.726 -13.108 1.00 24.51 C ATOM 798 OE1 GLU B 20 17.410 3.167 -14.212 1.00 24.34 O ATOM 799 OE2 GLU B 20 17.286 4.980 -12.895 1.00 4.11 O ATOM 0 H GLU B 20 15.741 -0.287 -10.010 1.00 23.22 H new ATOM 0 HA GLU B 20 18.012 0.242 -11.825 1.00 30.23 H new ATOM 0 HB2 GLU B 20 16.101 1.783 -12.344 1.00 44.21 H new ATOM 0 HB3 GLU B 20 16.155 2.360 -10.690 1.00 44.21 H new ATOM 0 HG2 GLU B 20 18.072 3.588 -11.034 1.00 32.15 H new ATOM 0 HG3 GLU B 20 18.798 2.365 -12.057 1.00 32.15 H new ATOM 806 N GLU B 21 19.291 0.084 -9.720 1.00 2.40 N ATOM 807 CA GLU B 21 20.159 0.140 -8.556 1.00 4.41 C ATOM 808 C GLU B 21 20.681 1.563 -8.351 1.00 11.45 C ATOM 809 O GLU B 21 20.631 2.386 -9.265 1.00 22.53 O ATOM 810 CB GLU B 21 21.315 -0.854 -8.686 1.00 62.10 C ATOM 811 CG GLU B 21 22.284 -0.426 -9.790 1.00 44.25 C ATOM 812 CD GLU B 21 23.736 -0.671 -9.371 1.00 74.22 C ATOM 813 OE1 GLU B 21 23.988 -1.440 -8.432 1.00 40.50 O ATOM 814 OE2 GLU B 21 24.618 -0.030 -10.061 1.00 53.21 O ATOM 0 H GLU B 21 19.639 -0.495 -10.484 1.00 2.40 H new ATOM 0 HA GLU B 21 19.577 -0.142 -7.679 1.00 4.41 H new ATOM 0 HB2 GLU B 21 21.847 -0.925 -7.737 1.00 62.10 H new ATOM 0 HB3 GLU B 21 20.923 -1.847 -8.906 1.00 62.10 H new ATOM 0 HG2 GLU B 21 22.067 -0.979 -10.704 1.00 44.25 H new ATOM 0 HG3 GLU B 21 22.140 0.631 -10.016 1.00 44.25 H new ATOM 821 N GLY B 22 21.169 1.812 -7.143 1.00 40.24 N ATOM 822 CA GLY B 22 21.699 3.122 -6.806 1.00 50.34 C ATOM 823 C GLY B 22 22.919 3.001 -5.890 1.00 12.01 C ATOM 824 O GLY B 22 23.977 2.544 -6.317 1.00 41.51 O ATOM 0 H GLY B 22 21.208 1.129 -6.387 1.00 40.24 H new ATOM 0 HA2 GLY B 22 21.975 3.652 -7.718 1.00 50.34 H new ATOM 0 HA3 GLY B 22 20.928 3.715 -6.314 1.00 50.34 H new ATOM 828 N GLY B 23 22.728 3.419 -4.647 1.00 5.12 N ATOM 829 CA GLY B 23 23.800 3.363 -3.666 1.00 54.45 C ATOM 830 C GLY B 23 23.250 3.506 -2.246 1.00 12.43 C ATOM 831 O GLY B 23 23.682 4.380 -1.495 1.00 12.22 O ATOM 0 H GLY B 23 21.848 3.798 -4.297 1.00 5.12 H new ATOM 0 HA2 GLY B 23 24.335 2.418 -3.759 1.00 54.45 H new ATOM 0 HA3 GLY B 23 24.520 4.157 -3.863 1.00 54.45 H new ATOM 835 N GLY B 24 22.307 2.635 -1.919 1.00 62.14 N ATOM 836 CA GLY B 24 21.694 2.654 -0.602 1.00 63.03 C ATOM 837 C GLY B 24 21.021 1.315 -0.291 1.00 40.11 C ATOM 838 O GLY B 24 21.115 0.372 -1.075 1.00 43.31 O ATOM 0 H GLY B 24 21.952 1.911 -2.544 1.00 62.14 H new ATOM 0 HA2 GLY B 24 22.451 2.868 0.152 1.00 63.03 H new ATOM 0 HA3 GLY B 24 20.957 3.456 -0.551 1.00 63.03 H new ATOM 842 N THR B 25 20.356 1.275 0.854 1.00 41.33 N ATOM 843 CA THR B 25 19.667 0.069 1.278 1.00 42.04 C ATOM 844 C THR B 25 18.171 0.339 1.441 1.00 14.10 C ATOM 845 O THR B 25 17.729 1.484 1.359 1.00 44.11 O ATOM 846 CB THR B 25 20.338 -0.433 2.559 1.00 53.15 C ATOM 847 OG1 THR B 25 20.278 -1.852 2.447 1.00 24.35 O ATOM 848 CG2 THR B 25 19.515 -0.122 3.810 1.00 10.12 C ATOM 0 H THR B 25 20.280 2.059 1.502 1.00 41.33 H new ATOM 0 HA THR B 25 19.743 -0.716 0.525 1.00 42.04 H new ATOM 0 HB THR B 25 21.326 0.018 2.654 1.00 53.15 H new ATOM 0 HG1 THR B 25 20.693 -2.260 3.235 1.00 24.35 H new ATOM 0 HG21 THR B 25 20.035 -0.499 4.691 1.00 10.12 H new ATOM 0 HG22 THR B 25 19.383 0.956 3.900 1.00 10.12 H new ATOM 0 HG23 THR B 25 18.539 -0.601 3.732 1.00 10.12 H new ATOM 856 N LEU B 26 17.429 -0.736 1.670 1.00 72.13 N ATOM 857 CA LEU B 26 15.991 -0.629 1.845 1.00 63.10 C ATOM 858 C LEU B 26 15.628 -1.006 3.283 1.00 2.43 C ATOM 859 O LEU B 26 15.253 -2.145 3.554 1.00 22.13 O ATOM 860 CB LEU B 26 15.259 -1.460 0.788 1.00 3.04 C ATOM 861 CG LEU B 26 15.828 -1.391 -0.630 1.00 54.22 C ATOM 862 CD1 LEU B 26 15.364 -2.587 -1.465 1.00 21.32 C ATOM 863 CD2 LEU B 26 15.479 -0.059 -1.297 1.00 21.23 C ATOM 0 H LEU B 26 17.798 -1.685 1.738 1.00 72.13 H new ATOM 0 HA LEU B 26 15.664 0.399 1.692 1.00 63.10 H new ATOM 0 HB2 LEU B 26 15.260 -2.502 1.108 1.00 3.04 H new ATOM 0 HB3 LEU B 26 14.218 -1.137 0.757 1.00 3.04 H new ATOM 0 HG LEU B 26 16.915 -1.444 -0.565 1.00 54.22 H new ATOM 0 HD11 LEU B 26 15.782 -2.514 -2.469 1.00 21.32 H new ATOM 0 HD12 LEU B 26 15.703 -3.511 -0.997 1.00 21.32 H new ATOM 0 HD13 LEU B 26 14.276 -2.589 -1.525 1.00 21.32 H new ATOM 0 HD21 LEU B 26 15.896 -0.036 -2.304 1.00 21.23 H new ATOM 0 HD22 LEU B 26 14.396 0.049 -1.350 1.00 21.23 H new ATOM 0 HD23 LEU B 26 15.897 0.761 -0.713 1.00 21.23 H new ATOM 875 N VAL B 27 15.751 -0.025 4.166 1.00 35.24 N ATOM 876 CA VAL B 27 15.440 -0.239 5.570 1.00 71.24 C ATOM 877 C VAL B 27 13.924 -0.349 5.740 1.00 21.35 C ATOM 878 O VAL B 27 13.211 0.649 5.647 1.00 24.11 O ATOM 879 CB VAL B 27 16.058 0.874 6.418 1.00 45.02 C ATOM 880 CG1 VAL B 27 15.517 0.839 7.848 1.00 75.42 C ATOM 881 CG2 VAL B 27 17.586 0.787 6.408 1.00 41.25 C ATOM 0 H VAL B 27 16.061 0.919 3.937 1.00 35.24 H new ATOM 0 HA VAL B 27 15.875 -1.175 5.920 1.00 71.24 H new ATOM 0 HB VAL B 27 15.774 1.829 5.976 1.00 45.02 H new ATOM 0 HG11 VAL B 27 15.973 1.641 8.429 1.00 75.42 H new ATOM 0 HG12 VAL B 27 14.435 0.973 7.831 1.00 75.42 H new ATOM 0 HG13 VAL B 27 15.757 -0.121 8.304 1.00 75.42 H new ATOM 0 HG21 VAL B 27 18.000 1.590 7.018 1.00 41.25 H new ATOM 0 HG22 VAL B 27 17.898 -0.175 6.813 1.00 41.25 H new ATOM 0 HG23 VAL B 27 17.949 0.885 5.385 1.00 41.25 H new ATOM 891 N CYS B 28 13.476 -1.571 5.987 1.00 33.45 N ATOM 892 CA CYS B 28 12.057 -1.824 6.173 1.00 35.31 C ATOM 893 C CYS B 28 11.859 -2.466 7.548 1.00 74.04 C ATOM 894 O CYS B 28 12.601 -3.370 7.928 1.00 40.43 O ATOM 895 CB CYS B 28 11.486 -2.693 5.051 1.00 52.23 C ATOM 896 SG CYS B 28 9.659 -2.739 4.969 1.00 33.41 S ATOM 0 H CYS B 28 14.070 -2.397 6.063 1.00 33.45 H new ATOM 0 HA CYS B 28 11.509 -0.883 6.130 1.00 35.31 H new ATOM 0 HB2 CYS B 28 11.869 -2.329 4.098 1.00 52.23 H new ATOM 0 HB3 CYS B 28 11.856 -3.711 5.175 1.00 52.23 H new ATOM 0 HG CYS B 28 9.288 -3.501 3.983 1.00 33.41 H new ATOM 901 N CYS B 29 10.853 -1.974 8.256 1.00 2.23 N ATOM 902 CA CYS B 29 10.548 -2.487 9.581 1.00 51.14 C ATOM 903 C CYS B 29 11.761 -2.245 10.481 1.00 51.44 C ATOM 904 O CYS B 29 11.972 -2.969 11.451 1.00 30.35 O ATOM 905 CB CYS B 29 10.156 -3.966 9.537 1.00 4.02 C ATOM 906 SG CYS B 29 8.493 -4.298 8.852 1.00 75.11 S ATOM 0 H CYS B 29 10.238 -1.225 7.937 1.00 2.23 H new ATOM 0 HA CYS B 29 9.685 -1.961 9.988 1.00 51.14 H new ATOM 0 HB2 CYS B 29 10.893 -4.505 8.942 1.00 4.02 H new ATOM 0 HB3 CYS B 29 10.205 -4.371 10.548 1.00 4.02 H new ATOM 0 HG CYS B 29 8.523 -5.392 8.150 1.00 75.11 H new ATOM 911 N GLY B 30 12.526 -1.223 10.127 1.00 51.41 N ATOM 912 CA GLY B 30 13.712 -0.876 10.890 1.00 2.45 C ATOM 913 C GLY B 30 14.817 -1.915 10.692 1.00 73.04 C ATOM 914 O GLY B 30 15.676 -2.087 11.555 1.00 52.12 O ATOM 0 H GLY B 30 12.347 -0.624 9.321 1.00 51.41 H new ATOM 0 HA2 GLY B 30 14.072 0.106 10.582 1.00 2.45 H new ATOM 0 HA3 GLY B 30 13.460 -0.806 11.948 1.00 2.45 H new ATOM 918 N GLU B 31 14.758 -2.583 9.548 1.00 71.11 N ATOM 919 CA GLU B 31 15.742 -3.601 9.225 1.00 63.11 C ATOM 920 C GLU B 31 16.054 -3.582 7.726 1.00 13.44 C ATOM 921 O GLU B 31 15.147 -3.670 6.900 1.00 1.11 O ATOM 922 CB GLU B 31 15.265 -4.985 9.668 1.00 72.54 C ATOM 923 CG GLU B 31 16.436 -5.966 9.757 1.00 72.40 C ATOM 924 CD GLU B 31 15.983 -7.392 9.433 1.00 62.12 C ATOM 925 OE1 GLU B 31 14.810 -7.733 9.644 1.00 45.11 O ATOM 926 OE2 GLU B 31 16.899 -8.156 8.942 1.00 0.30 O ATOM 0 H GLU B 31 14.044 -2.438 8.834 1.00 71.11 H new ATOM 0 HA GLU B 31 16.659 -3.377 9.770 1.00 63.11 H new ATOM 0 HB2 GLU B 31 14.773 -4.911 10.638 1.00 72.54 H new ATOM 0 HB3 GLU B 31 14.524 -5.361 8.963 1.00 72.54 H new ATOM 0 HG2 GLU B 31 17.222 -5.664 9.064 1.00 72.40 H new ATOM 0 HG3 GLU B 31 16.865 -5.936 10.758 1.00 72.40 H new ATOM 933 N ASP B 32 17.338 -3.466 7.423 1.00 52.02 N ATOM 934 CA ASP B 32 17.779 -3.434 6.039 1.00 23.42 C ATOM 935 C ASP B 32 17.347 -4.725 5.340 1.00 25.15 C ATOM 936 O ASP B 32 17.777 -5.814 5.720 1.00 74.02 O ATOM 937 CB ASP B 32 19.304 -3.335 5.950 1.00 62.11 C ATOM 938 CG ASP B 32 19.964 -2.509 7.056 1.00 23.21 C ATOM 939 OD1 ASP B 32 20.026 -2.934 8.219 1.00 50.32 O ATOM 940 OD2 ASP B 32 20.435 -1.370 6.677 1.00 3.33 O ATOM 0 H ASP B 32 18.087 -3.393 8.112 1.00 52.02 H new ATOM 0 HA ASP B 32 17.332 -2.562 5.562 1.00 23.42 H new ATOM 0 HB2 ASP B 32 19.720 -4.342 5.972 1.00 62.11 H new ATOM 0 HB3 ASP B 32 19.569 -2.901 4.986 1.00 62.11 H new ATOM 945 N MET B 33 16.505 -4.560 4.332 1.00 71.14 N ATOM 946 CA MET B 33 16.011 -5.699 3.576 1.00 35.04 C ATOM 947 C MET B 33 17.163 -6.589 3.109 1.00 24.21 C ATOM 948 O MET B 33 18.266 -6.104 2.859 1.00 70.12 O ATOM 949 CB MET B 33 15.223 -5.203 2.361 1.00 20.05 C ATOM 950 CG MET B 33 14.155 -6.218 1.949 1.00 24.24 C ATOM 951 SD MET B 33 12.846 -5.397 1.055 1.00 30.31 S ATOM 952 CE MET B 33 12.407 -4.135 2.239 1.00 50.45 C ATOM 0 H MET B 33 16.152 -3.655 4.020 1.00 71.14 H new ATOM 0 HA MET B 33 15.363 -6.288 4.225 1.00 35.04 H new ATOM 0 HB2 MET B 33 14.752 -4.248 2.594 1.00 20.05 H new ATOM 0 HB3 MET B 33 15.904 -5.028 1.528 1.00 20.05 H new ATOM 0 HG2 MET B 33 14.600 -6.994 1.327 1.00 24.24 H new ATOM 0 HG3 MET B 33 13.750 -6.711 2.833 1.00 24.24 H new ATOM 0 HE1 MET B 33 11.324 -4.017 2.260 1.00 50.45 H new ATOM 0 HE2 MET B 33 12.760 -4.426 3.228 1.00 50.45 H new ATOM 0 HE3 MET B 33 12.869 -3.190 1.952 1.00 50.45 H new ATOM 962 N VAL B 34 16.870 -7.878 3.005 1.00 12.54 N ATOM 963 CA VAL B 34 17.868 -8.840 2.573 1.00 70.03 C ATOM 964 C VAL B 34 17.660 -9.153 1.090 1.00 51.04 C ATOM 965 O VAL B 34 16.584 -8.911 0.545 1.00 14.24 O ATOM 966 CB VAL B 34 17.813 -10.086 3.460 1.00 71.24 C ATOM 967 CG1 VAL B 34 17.506 -9.712 4.911 1.00 23.20 C ATOM 968 CG2 VAL B 34 16.794 -11.094 2.925 1.00 32.21 C ATOM 0 H VAL B 34 15.955 -8.277 3.213 1.00 12.54 H new ATOM 0 HA VAL B 34 18.870 -8.425 2.681 1.00 70.03 H new ATOM 0 HB VAL B 34 18.795 -10.559 3.437 1.00 71.24 H new ATOM 0 HG11 VAL B 34 17.472 -10.615 5.520 1.00 23.20 H new ATOM 0 HG12 VAL B 34 18.284 -9.049 5.288 1.00 23.20 H new ATOM 0 HG13 VAL B 34 16.542 -9.205 4.960 1.00 23.20 H new ATOM 0 HG21 VAL B 34 16.774 -11.970 3.573 1.00 32.21 H new ATOM 0 HG22 VAL B 34 15.805 -10.636 2.904 1.00 32.21 H new ATOM 0 HG23 VAL B 34 17.076 -11.395 1.916 1.00 32.21 H new ATOM 978 N LYS B 35 18.707 -9.685 0.478 1.00 64.34 N ATOM 979 CA LYS B 35 18.653 -10.033 -0.933 1.00 21.25 C ATOM 980 C LYS B 35 18.218 -11.493 -1.077 1.00 24.11 C ATOM 981 O LYS B 35 18.444 -12.303 -0.179 1.00 35.25 O ATOM 982 CB LYS B 35 19.986 -9.718 -1.613 1.00 63.55 C ATOM 983 CG LYS B 35 19.772 -8.889 -2.882 1.00 74.11 C ATOM 984 CD LYS B 35 20.318 -7.471 -2.708 1.00 74.14 C ATOM 985 CE LYS B 35 21.812 -7.415 -3.033 1.00 21.45 C ATOM 986 NZ LYS B 35 22.615 -7.732 -1.830 1.00 60.30 N ATOM 0 H LYS B 35 19.598 -9.884 0.933 1.00 64.34 H new ATOM 0 HA LYS B 35 17.908 -9.426 -1.448 1.00 21.25 H new ATOM 0 HB2 LYS B 35 20.631 -9.173 -0.923 1.00 63.55 H new ATOM 0 HB3 LYS B 35 20.499 -10.647 -1.863 1.00 63.55 H new ATOM 0 HG2 LYS B 35 20.267 -9.372 -3.724 1.00 74.11 H new ATOM 0 HG3 LYS B 35 18.709 -8.847 -3.118 1.00 74.11 H new ATOM 0 HD2 LYS B 35 19.775 -6.786 -3.359 1.00 74.14 H new ATOM 0 HD3 LYS B 35 20.152 -7.137 -1.684 1.00 74.14 H new ATOM 0 HE2 LYS B 35 22.044 -8.122 -3.829 1.00 21.45 H new ATOM 0 HE3 LYS B 35 22.073 -6.423 -3.401 1.00 21.45 H new ATOM 0 HZ1 LYS B 35 23.592 -7.402 -1.968 1.00 60.30 H new ATOM 0 HZ2 LYS B 35 22.202 -7.257 -1.002 1.00 60.30 H new ATOM 0 HZ3 LYS B 35 22.616 -8.760 -1.674 1.00 60.30 H new ATOM 999 N GLN B 36 17.603 -11.785 -2.214 1.00 2.54 N ATOM 1000 CA GLN B 36 17.136 -13.133 -2.486 1.00 55.12 C ATOM 1001 C GLN B 36 17.903 -13.732 -3.666 1.00 1.10 C ATOM 1002 O GLN B 36 18.160 -14.935 -3.698 1.00 10.14 O ATOM 1003 CB GLN B 36 15.628 -13.148 -2.749 1.00 3.54 C ATOM 1004 CG GLN B 36 14.873 -12.400 -1.648 1.00 14.25 C ATOM 1005 CD GLN B 36 14.847 -13.213 -0.352 1.00 3.34 C ATOM 1006 OE1 GLN B 36 14.025 -14.093 -0.157 1.00 14.04 O ATOM 1007 NE2 GLN B 36 15.791 -12.870 0.520 1.00 61.53 N ATOM 0 H GLN B 36 17.418 -11.111 -2.957 1.00 2.54 H new ATOM 0 HA GLN B 36 17.325 -13.747 -1.605 1.00 55.12 H new ATOM 0 HB2 GLN B 36 15.419 -12.689 -3.715 1.00 3.54 H new ATOM 0 HB3 GLN B 36 15.275 -14.178 -2.802 1.00 3.54 H new ATOM 0 HG2 GLN B 36 15.348 -11.436 -1.467 1.00 14.25 H new ATOM 0 HG3 GLN B 36 13.853 -12.197 -1.975 1.00 14.25 H new ATOM 0 HE21 GLN B 36 16.448 -12.123 0.293 1.00 61.53 H new ATOM 0 HE22 GLN B 36 15.858 -13.354 1.416 1.00 61.53 H new