USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=20 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 8 LYS NZ :NH3+ 130:sc= -1.96 (180deg=-0.393) USER MOD Set 1.2: B 36 GLN : amide:sc= -2.25 K(o=-4.2,f=-18!) USER MOD Set 2.1: B 9 CYS SG : rot 174:sc= -0.51 USER MOD Set 2.2: B 12 CYS SG : rot -35:sc= -0.236 USER MOD Set 2.3: B 14 GLN : amide:sc= -0.561 X(o=-4.1,f=-4.3) USER MOD Set 2.4: B 28 CYS SG : rot 180:sc= -1.45 USER MOD Set 2.5: B 29 CYS SG : rot 140:sc= -1.35 USER MOD Set 3.1: A 7 TYR OH : rot 180:sc= -0.578 USER MOD Set 3.2: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 14 GLN : amide:sc= -0.689 K(o=-2.5,f=-3.7!) USER MOD Set 4.2: B 1 ALA N :NH3+ -176:sc= -1.8! (180deg=-1.81!) USER MOD Set 5.1: A 9 CYS SG : rot 171:sc= -0.136 USER MOD Set 5.2: A 12 CYS SG : rot -43:sc= 0.24 USER MOD Set 5.3: A 28 CYS SG : rot 180:sc= -1.51 USER MOD Set 5.4: A 29 CYS SG : rot 141:sc= -1.43 USER MOD Single : A 8 LYS NZ :NH3+ -155:sc= -0.0174 (180deg=-0.25) USER MOD Single : A 17 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.8) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 179:sc= -2.06! (180deg=-2.07!) USER MOD Single : A 36 GLN : amide:sc= -2.32! C(o=-2.3!,f=-2.1!) USER MOD Single : B 2 ASN : amide:sc= -1.43 K(o=-1.4,f=0.62) USER MOD Single : B 7 TYR OH : rot 100:sc= -1.21 USER MOD Single : B 17 LYS NZ :NH3+ 156:sc= -1.71! (180deg=-2.21!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl 172:sc= -3.21! (180deg=-3.27!) USER MOD Single : B 35 LYS NZ :NH3+ -177:sc= -4.73! (180deg=-4.99!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 1.555 -4.183 -4.139 1.00 55.42 N ATOM 26 CA GLU A 3 2.040 -4.950 -5.274 1.00 12.13 C ATOM 27 C GLU A 3 1.839 -4.163 -6.571 1.00 4.14 C ATOM 28 O GLU A 3 0.794 -3.549 -6.774 1.00 22.14 O ATOM 29 CB GLU A 3 1.350 -6.313 -5.348 1.00 62.11 C ATOM 30 CG GLU A 3 1.688 -7.167 -4.123 1.00 43.35 C ATOM 31 CD GLU A 3 1.181 -8.599 -4.296 1.00 34.33 C ATOM 32 OE1 GLU A 3 -0.009 -8.805 -4.579 1.00 64.13 O ATOM 33 OE2 GLU A 3 2.070 -9.518 -4.125 1.00 1.31 O ATOM 0 HA GLU A 3 3.107 -5.126 -5.140 1.00 12.13 H new ATOM 0 HB2 GLU A 3 0.271 -6.175 -5.413 1.00 62.11 H new ATOM 0 HB3 GLU A 3 1.660 -6.833 -6.255 1.00 62.11 H new ATOM 0 HG2 GLU A 3 2.767 -7.176 -3.968 1.00 43.35 H new ATOM 0 HG3 GLU A 3 1.242 -6.725 -3.232 1.00 43.35 H new ATOM 40 N GLY A 4 2.860 -4.208 -7.415 1.00 72.01 N ATOM 41 CA GLY A 4 2.809 -3.507 -8.688 1.00 0.13 C ATOM 42 C GLY A 4 3.040 -2.006 -8.496 1.00 74.24 C ATOM 43 O GLY A 4 2.656 -1.203 -9.345 1.00 32.33 O ATOM 0 H GLY A 4 3.726 -4.718 -7.243 1.00 72.01 H new ATOM 0 HA2 GLY A 4 3.565 -3.912 -9.361 1.00 0.13 H new ATOM 0 HA3 GLY A 4 1.840 -3.672 -9.160 1.00 0.13 H new ATOM 47 N ASP A 5 3.664 -1.674 -7.375 1.00 63.15 N ATOM 48 CA ASP A 5 3.950 -0.284 -7.063 1.00 20.21 C ATOM 49 C ASP A 5 5.465 -0.065 -7.074 1.00 53.20 C ATOM 50 O ASP A 5 6.207 -0.800 -6.424 1.00 53.12 O ATOM 51 CB ASP A 5 3.430 0.085 -5.672 1.00 50.24 C ATOM 52 CG ASP A 5 1.921 0.329 -5.591 1.00 25.25 C ATOM 53 OD1 ASP A 5 1.193 -0.565 -6.169 1.00 53.41 O ATOM 54 OD2 ASP A 5 1.466 1.322 -5.004 1.00 51.14 O ATOM 0 H ASP A 5 3.979 -2.343 -6.672 1.00 63.15 H new ATOM 0 HA ASP A 5 3.457 0.338 -7.810 1.00 20.21 H new ATOM 0 HB2 ASP A 5 3.692 -0.714 -4.979 1.00 50.24 H new ATOM 0 HB3 ASP A 5 3.947 0.983 -5.333 1.00 50.24 H new ATOM 59 N VAL A 6 5.877 0.950 -7.819 1.00 30.32 N ATOM 60 CA VAL A 6 7.290 1.276 -7.923 1.00 73.11 C ATOM 61 C VAL A 6 7.657 2.287 -6.836 1.00 2.34 C ATOM 62 O VAL A 6 6.799 3.027 -6.355 1.00 61.53 O ATOM 63 CB VAL A 6 7.609 1.773 -9.334 1.00 65.13 C ATOM 64 CG1 VAL A 6 8.800 2.733 -9.321 1.00 51.24 C ATOM 65 CG2 VAL A 6 7.860 0.600 -10.285 1.00 44.02 C ATOM 0 H VAL A 6 5.258 1.557 -8.356 1.00 30.32 H new ATOM 0 HA VAL A 6 7.900 0.388 -7.760 1.00 73.11 H new ATOM 0 HB VAL A 6 6.741 2.321 -9.700 1.00 65.13 H new ATOM 0 HG11 VAL A 6 9.006 3.071 -10.337 1.00 51.24 H new ATOM 0 HG12 VAL A 6 8.568 3.592 -8.692 1.00 51.24 H new ATOM 0 HG13 VAL A 6 9.676 2.220 -8.925 1.00 51.24 H new ATOM 0 HG21 VAL A 6 8.084 0.981 -11.281 1.00 44.02 H new ATOM 0 HG22 VAL A 6 8.703 0.012 -9.923 1.00 44.02 H new ATOM 0 HG23 VAL A 6 6.971 -0.029 -10.329 1.00 44.02 H new ATOM 75 N TYR A 7 8.934 2.288 -6.480 1.00 55.32 N ATOM 76 CA TYR A 7 9.424 3.197 -5.458 1.00 3.11 C ATOM 77 C TYR A 7 10.791 3.767 -5.842 1.00 64.51 C ATOM 78 O TYR A 7 11.728 3.015 -6.112 1.00 30.14 O ATOM 79 CB TYR A 7 9.572 2.361 -4.186 1.00 25.31 C ATOM 80 CG TYR A 7 8.293 2.265 -3.351 1.00 43.33 C ATOM 81 CD1 TYR A 7 7.376 1.266 -3.606 1.00 24.42 C ATOM 82 CD2 TYR A 7 8.057 3.178 -2.343 1.00 51.44 C ATOM 83 CE1 TYR A 7 6.173 1.176 -2.822 1.00 10.15 C ATOM 84 CE2 TYR A 7 6.854 3.089 -1.559 1.00 75.11 C ATOM 85 CZ TYR A 7 5.971 2.092 -1.836 1.00 35.32 C ATOM 86 OH TYR A 7 4.833 2.006 -1.095 1.00 3.53 O ATOM 0 H TYR A 7 9.643 1.674 -6.881 1.00 55.32 H new ATOM 0 HA TYR A 7 8.739 4.035 -5.329 1.00 3.11 H new ATOM 0 HB2 TYR A 7 9.891 1.355 -4.460 1.00 25.31 H new ATOM 0 HB3 TYR A 7 10.363 2.790 -3.572 1.00 25.31 H new ATOM 0 HD1 TYR A 7 7.561 0.551 -4.394 1.00 24.42 H new ATOM 0 HD2 TYR A 7 8.775 3.959 -2.143 1.00 51.44 H new ATOM 0 HE1 TYR A 7 5.447 0.399 -3.012 1.00 10.15 H new ATOM 0 HE2 TYR A 7 6.656 3.798 -0.768 1.00 75.11 H new ATOM 0 HH TYR A 7 4.822 2.723 -0.427 1.00 3.53 H new ATOM 96 N LYS A 8 10.864 5.089 -5.856 1.00 1.31 N ATOM 97 CA LYS A 8 12.101 5.768 -6.202 1.00 22.01 C ATOM 98 C LYS A 8 12.613 6.539 -4.983 1.00 42.42 C ATOM 99 O LYS A 8 11.844 7.220 -4.308 1.00 43.41 O ATOM 100 CB LYS A 8 11.905 6.640 -7.444 1.00 34.21 C ATOM 101 CG LYS A 8 12.958 7.748 -7.509 1.00 32.24 C ATOM 102 CD LYS A 8 14.166 7.308 -8.337 1.00 54.42 C ATOM 103 CE LYS A 8 14.611 8.420 -9.291 1.00 33.13 C ATOM 104 NZ LYS A 8 13.598 8.630 -10.350 1.00 3.55 N ATOM 0 H LYS A 8 10.086 5.709 -5.633 1.00 1.31 H new ATOM 0 HA LYS A 8 12.871 5.044 -6.468 1.00 22.01 H new ATOM 0 HB2 LYS A 8 11.967 6.022 -8.340 1.00 34.21 H new ATOM 0 HB3 LYS A 8 10.908 7.081 -7.429 1.00 34.21 H new ATOM 0 HG2 LYS A 8 12.520 8.645 -7.946 1.00 32.24 H new ATOM 0 HG3 LYS A 8 13.279 8.009 -6.501 1.00 32.24 H new ATOM 0 HD2 LYS A 8 14.989 7.042 -7.674 1.00 54.42 H new ATOM 0 HD3 LYS A 8 13.914 6.414 -8.907 1.00 54.42 H new ATOM 0 HE2 LYS A 8 14.762 9.345 -8.735 1.00 33.13 H new ATOM 0 HE3 LYS A 8 15.568 8.159 -9.742 1.00 33.13 H new ATOM 0 HZ1 LYS A 8 14.054 9.040 -11.190 1.00 3.55 H new ATOM 0 HZ2 LYS A 8 13.165 7.719 -10.602 1.00 3.55 H new ATOM 0 HZ3 LYS A 8 12.863 9.279 -10.003 1.00 3.55 H new ATOM 117 N CYS A 9 13.910 6.406 -4.741 1.00 75.40 N ATOM 118 CA CYS A 9 14.533 7.082 -3.617 1.00 12.13 C ATOM 119 C CYS A 9 14.750 8.548 -3.996 1.00 52.34 C ATOM 120 O CYS A 9 14.989 8.862 -5.161 1.00 74.14 O ATOM 121 CB CYS A 9 15.839 6.401 -3.200 1.00 72.05 C ATOM 122 SG CYS A 9 16.667 7.152 -1.749 1.00 62.30 S ATOM 0 H CYS A 9 14.545 5.840 -5.304 1.00 75.40 H new ATOM 0 HA CYS A 9 13.877 7.026 -2.748 1.00 12.13 H new ATOM 0 HB2 CYS A 9 15.632 5.353 -2.981 1.00 72.05 H new ATOM 0 HB3 CYS A 9 16.528 6.420 -4.044 1.00 72.05 H new ATOM 0 HG CYS A 9 17.649 6.390 -1.367 1.00 62.30 H new ATOM 127 N GLU A 10 14.657 9.406 -2.992 1.00 3.21 N ATOM 128 CA GLU A 10 14.841 10.833 -3.207 1.00 33.43 C ATOM 129 C GLU A 10 16.231 11.266 -2.738 1.00 31.31 C ATOM 130 O GLU A 10 16.405 12.378 -2.243 1.00 74.22 O ATOM 131 CB GLU A 10 13.748 11.637 -2.500 1.00 4.45 C ATOM 132 CG GLU A 10 12.454 11.640 -3.315 1.00 51.33 C ATOM 133 CD GLU A 10 12.357 12.895 -4.186 1.00 20.21 C ATOM 134 OE1 GLU A 10 12.895 12.791 -5.354 1.00 51.24 O ATOM 135 OE2 GLU A 10 11.793 13.909 -3.751 1.00 14.24 O ATOM 0 H GLU A 10 14.457 9.142 -2.027 1.00 3.21 H new ATOM 0 HA GLU A 10 14.762 11.034 -4.275 1.00 33.43 H new ATOM 0 HB2 GLU A 10 13.560 11.212 -1.514 1.00 4.45 H new ATOM 0 HB3 GLU A 10 14.087 12.661 -2.346 1.00 4.45 H new ATOM 0 HG2 GLU A 10 12.415 10.752 -3.945 1.00 51.33 H new ATOM 0 HG3 GLU A 10 11.597 11.592 -2.643 1.00 51.33 H new ATOM 142 N LEU A 11 17.187 10.364 -2.911 1.00 54.01 N ATOM 143 CA LEU A 11 18.556 10.638 -2.513 1.00 10.52 C ATOM 144 C LEU A 11 19.511 10.094 -3.577 1.00 3.30 C ATOM 145 O LEU A 11 20.175 10.863 -4.272 1.00 52.23 O ATOM 146 CB LEU A 11 18.825 10.094 -1.108 1.00 44.44 C ATOM 147 CG LEU A 11 19.040 11.141 -0.013 1.00 21.40 C ATOM 148 CD1 LEU A 11 18.204 10.817 1.226 1.00 13.22 C ATOM 149 CD2 LEU A 11 20.526 11.288 0.321 1.00 22.11 C ATOM 0 H LEU A 11 17.039 9.442 -3.322 1.00 54.01 H new ATOM 0 HA LEU A 11 18.727 11.713 -2.451 1.00 10.52 H new ATOM 0 HB2 LEU A 11 17.986 9.461 -0.818 1.00 44.44 H new ATOM 0 HB3 LEU A 11 19.707 9.455 -1.150 1.00 44.44 H new ATOM 0 HG LEU A 11 18.698 12.105 -0.390 1.00 21.40 H new ATOM 0 HD11 LEU A 11 18.375 11.576 1.989 1.00 13.22 H new ATOM 0 HD12 LEU A 11 17.147 10.803 0.959 1.00 13.22 H new ATOM 0 HD13 LEU A 11 18.493 9.840 1.615 1.00 13.22 H new ATOM 0 HD21 LEU A 11 20.651 12.038 1.102 1.00 22.11 H new ATOM 0 HD22 LEU A 11 20.917 10.332 0.670 1.00 22.11 H new ATOM 0 HD23 LEU A 11 21.070 11.599 -0.571 1.00 22.11 H new ATOM 161 N CYS A 12 19.552 8.774 -3.670 1.00 24.01 N ATOM 162 CA CYS A 12 20.415 8.118 -4.637 1.00 61.30 C ATOM 163 C CYS A 12 19.676 8.055 -5.975 1.00 52.11 C ATOM 164 O CYS A 12 20.241 8.388 -7.017 1.00 14.10 O ATOM 165 CB CYS A 12 20.849 6.730 -4.159 1.00 70.12 C ATOM 166 SG CYS A 12 19.474 5.594 -3.752 1.00 71.21 S ATOM 0 H CYS A 12 19.001 8.140 -3.091 1.00 24.01 H new ATOM 0 HA CYS A 12 21.334 8.692 -4.757 1.00 61.30 H new ATOM 0 HB2 CYS A 12 21.464 6.271 -4.933 1.00 70.12 H new ATOM 0 HB3 CYS A 12 21.479 6.845 -3.277 1.00 70.12 H new ATOM 0 HG CYS A 12 18.563 6.237 -3.083 1.00 71.21 H new ATOM 171 N GLY A 13 18.424 7.625 -5.905 1.00 2.45 N ATOM 172 CA GLY A 13 17.603 7.515 -7.098 1.00 14.10 C ATOM 173 C GLY A 13 17.387 6.049 -7.481 1.00 41.41 C ATOM 174 O GLY A 13 17.310 5.718 -8.663 1.00 20.51 O ATOM 0 H GLY A 13 17.959 7.349 -5.040 1.00 2.45 H new ATOM 0 HA2 GLY A 13 16.640 7.996 -6.927 1.00 14.10 H new ATOM 0 HA3 GLY A 13 18.081 8.044 -7.923 1.00 14.10 H new ATOM 178 N GLN A 14 17.295 5.211 -6.459 1.00 1.10 N ATOM 179 CA GLN A 14 17.090 3.788 -6.674 1.00 11.12 C ATOM 180 C GLN A 14 15.617 3.504 -6.974 1.00 63.03 C ATOM 181 O GLN A 14 14.733 3.972 -6.258 1.00 33.31 O ATOM 182 CB GLN A 14 17.571 2.977 -5.470 1.00 13.23 C ATOM 183 CG GLN A 14 17.241 1.493 -5.641 1.00 10.52 C ATOM 184 CD GLN A 14 18.049 0.635 -4.666 1.00 72.21 C ATOM 185 OE1 GLN A 14 18.771 -0.270 -5.048 1.00 24.22 O ATOM 186 NE2 GLN A 14 17.888 0.969 -3.389 1.00 13.23 N ATOM 0 H GLN A 14 17.359 5.490 -5.480 1.00 1.10 H new ATOM 0 HA GLN A 14 17.682 3.481 -7.536 1.00 11.12 H new ATOM 0 HB2 GLN A 14 18.647 3.102 -5.349 1.00 13.23 H new ATOM 0 HB3 GLN A 14 17.102 3.355 -4.562 1.00 13.23 H new ATOM 0 HG2 GLN A 14 16.176 1.332 -5.475 1.00 10.52 H new ATOM 0 HG3 GLN A 14 17.454 1.185 -6.665 1.00 10.52 H new ATOM 0 HE21 GLN A 14 17.267 1.738 -3.137 1.00 13.23 H new ATOM 0 HE22 GLN A 14 18.385 0.456 -2.661 1.00 13.23 H new ATOM 195 N VAL A 15 15.398 2.739 -8.033 1.00 63.42 N ATOM 196 CA VAL A 15 14.047 2.387 -8.437 1.00 3.24 C ATOM 197 C VAL A 15 13.823 0.892 -8.202 1.00 2.31 C ATOM 198 O VAL A 15 14.536 0.058 -8.760 1.00 1.24 O ATOM 199 CB VAL A 15 13.810 2.806 -9.889 1.00 34.04 C ATOM 200 CG1 VAL A 15 12.486 2.244 -10.411 1.00 30.21 C ATOM 201 CG2 VAL A 15 13.853 4.329 -10.034 1.00 30.14 C ATOM 0 H VAL A 15 16.134 2.353 -8.624 1.00 63.42 H new ATOM 0 HA VAL A 15 13.315 2.924 -7.834 1.00 3.24 H new ATOM 0 HB VAL A 15 14.615 2.389 -10.494 1.00 34.04 H new ATOM 0 HG11 VAL A 15 12.341 2.556 -11.445 1.00 30.21 H new ATOM 0 HG12 VAL A 15 12.507 1.155 -10.360 1.00 30.21 H new ATOM 0 HG13 VAL A 15 11.665 2.620 -9.800 1.00 30.21 H new ATOM 0 HG21 VAL A 15 13.682 4.600 -11.076 1.00 30.14 H new ATOM 0 HG22 VAL A 15 13.079 4.776 -9.411 1.00 30.14 H new ATOM 0 HG23 VAL A 15 14.829 4.697 -9.719 1.00 30.14 H new ATOM 211 N VAL A 16 12.830 0.598 -7.375 1.00 44.04 N ATOM 212 CA VAL A 16 12.503 -0.783 -7.059 1.00 43.14 C ATOM 213 C VAL A 16 10.998 -0.996 -7.227 1.00 71.34 C ATOM 214 O VAL A 16 10.198 -0.164 -6.802 1.00 33.04 O ATOM 215 CB VAL A 16 13.005 -1.131 -5.658 1.00 33.45 C ATOM 216 CG1 VAL A 16 14.341 -0.445 -5.366 1.00 63.31 C ATOM 217 CG2 VAL A 16 11.962 -0.773 -4.597 1.00 54.52 C ATOM 0 H VAL A 16 12.241 1.292 -6.914 1.00 44.04 H new ATOM 0 HA VAL A 16 13.006 -1.463 -7.747 1.00 43.14 H new ATOM 0 HB VAL A 16 13.167 -2.208 -5.620 1.00 33.45 H new ATOM 0 HG11 VAL A 16 14.675 -0.710 -4.363 1.00 63.31 H new ATOM 0 HG12 VAL A 16 15.084 -0.771 -6.094 1.00 63.31 H new ATOM 0 HG13 VAL A 16 14.217 0.636 -5.433 1.00 63.31 H new ATOM 0 HG21 VAL A 16 12.344 -1.031 -3.609 1.00 54.52 H new ATOM 0 HG22 VAL A 16 11.754 0.296 -4.638 1.00 54.52 H new ATOM 0 HG23 VAL A 16 11.044 -1.329 -4.787 1.00 54.52 H new ATOM 227 N LYS A 17 10.657 -2.116 -7.847 1.00 53.03 N ATOM 228 CA LYS A 17 9.261 -2.450 -8.076 1.00 3.11 C ATOM 229 C LYS A 17 8.803 -3.461 -7.022 1.00 64.25 C ATOM 230 O LYS A 17 9.382 -4.540 -6.901 1.00 41.11 O ATOM 231 CB LYS A 17 9.052 -2.924 -9.515 1.00 73.44 C ATOM 232 CG LYS A 17 7.782 -3.769 -9.636 1.00 22.35 C ATOM 233 CD LYS A 17 6.536 -2.929 -9.354 1.00 22.31 C ATOM 234 CE LYS A 17 6.023 -2.263 -10.632 1.00 30.31 C ATOM 235 NZ LYS A 17 5.296 -3.242 -11.471 1.00 55.22 N ATOM 0 H LYS A 17 11.323 -2.804 -8.198 1.00 53.03 H new ATOM 0 HA LYS A 17 8.634 -1.565 -7.963 1.00 3.11 H new ATOM 0 HB2 LYS A 17 8.984 -2.062 -10.179 1.00 73.44 H new ATOM 0 HB3 LYS A 17 9.914 -3.508 -9.838 1.00 73.44 H new ATOM 0 HG2 LYS A 17 7.719 -4.195 -10.637 1.00 22.35 H new ATOM 0 HG3 LYS A 17 7.828 -4.604 -8.936 1.00 22.35 H new ATOM 0 HD2 LYS A 17 5.755 -3.561 -8.930 1.00 22.31 H new ATOM 0 HD3 LYS A 17 6.768 -2.167 -8.610 1.00 22.31 H new ATOM 0 HE2 LYS A 17 5.364 -1.433 -10.377 1.00 30.31 H new ATOM 0 HE3 LYS A 17 6.859 -1.845 -11.192 1.00 30.31 H new ATOM 0 HZ1 LYS A 17 5.465 -3.032 -12.475 1.00 55.22 H new ATOM 0 HZ2 LYS A 17 5.634 -4.202 -11.256 1.00 55.22 H new ATOM 0 HZ3 LYS A 17 4.277 -3.181 -11.272 1.00 55.22 H new ATOM 248 N VAL A 18 7.770 -3.076 -6.288 1.00 31.40 N ATOM 249 CA VAL A 18 7.229 -3.936 -5.250 1.00 21.14 C ATOM 250 C VAL A 18 6.450 -5.083 -5.897 1.00 63.40 C ATOM 251 O VAL A 18 5.497 -4.851 -6.638 1.00 40.25 O ATOM 252 CB VAL A 18 6.380 -3.113 -4.278 1.00 44.42 C ATOM 253 CG1 VAL A 18 5.759 -4.005 -3.201 1.00 73.22 C ATOM 254 CG2 VAL A 18 7.205 -1.988 -3.649 1.00 24.01 C ATOM 0 H VAL A 18 7.293 -2.180 -6.391 1.00 31.40 H new ATOM 0 HA VAL A 18 8.035 -4.379 -4.664 1.00 21.14 H new ATOM 0 HB VAL A 18 5.568 -2.658 -4.845 1.00 44.42 H new ATOM 0 HG11 VAL A 18 5.161 -3.395 -2.524 1.00 73.22 H new ATOM 0 HG12 VAL A 18 5.123 -4.755 -3.672 1.00 73.22 H new ATOM 0 HG13 VAL A 18 6.550 -4.502 -2.639 1.00 73.22 H new ATOM 0 HG21 VAL A 18 6.579 -1.418 -2.962 1.00 24.01 H new ATOM 0 HG22 VAL A 18 8.046 -2.415 -3.103 1.00 24.01 H new ATOM 0 HG23 VAL A 18 7.578 -1.328 -4.433 1.00 24.01 H new ATOM 264 N LEU A 19 6.886 -6.297 -5.594 1.00 31.52 N ATOM 265 CA LEU A 19 6.243 -7.482 -6.137 1.00 51.12 C ATOM 266 C LEU A 19 5.280 -8.056 -5.096 1.00 51.04 C ATOM 267 O LEU A 19 4.094 -8.229 -5.371 1.00 73.40 O ATOM 268 CB LEU A 19 7.290 -8.484 -6.626 1.00 13.21 C ATOM 269 CG LEU A 19 7.751 -8.319 -8.075 1.00 42.24 C ATOM 270 CD1 LEU A 19 9.046 -7.506 -8.150 1.00 34.24 C ATOM 271 CD2 LEU A 19 7.888 -9.677 -8.766 1.00 14.13 C ATOM 0 H LEU A 19 7.677 -6.486 -4.979 1.00 31.52 H new ATOM 0 HA LEU A 19 5.649 -7.225 -7.014 1.00 51.12 H new ATOM 0 HB2 LEU A 19 8.163 -8.412 -5.977 1.00 13.21 H new ATOM 0 HB3 LEU A 19 6.886 -9.489 -6.506 1.00 13.21 H new ATOM 0 HG LEU A 19 6.987 -7.759 -8.614 1.00 42.24 H new ATOM 0 HD11 LEU A 19 9.352 -7.404 -9.191 1.00 34.24 H new ATOM 0 HD12 LEU A 19 8.880 -6.517 -7.722 1.00 34.24 H new ATOM 0 HD13 LEU A 19 9.829 -8.017 -7.591 1.00 34.24 H new ATOM 0 HD21 LEU A 19 8.217 -9.530 -9.795 1.00 14.13 H new ATOM 0 HD22 LEU A 19 8.621 -10.284 -8.234 1.00 14.13 H new ATOM 0 HD23 LEU A 19 6.924 -10.186 -8.762 1.00 14.13 H new ATOM 283 N GLU A 20 5.827 -8.336 -3.922 1.00 53.04 N ATOM 284 CA GLU A 20 5.031 -8.888 -2.839 1.00 1.25 C ATOM 285 C GLU A 20 4.863 -7.853 -1.724 1.00 10.14 C ATOM 286 O GLU A 20 5.846 -7.366 -1.170 1.00 65.11 O ATOM 287 CB GLU A 20 5.656 -10.177 -2.302 1.00 14.24 C ATOM 288 CG GLU A 20 4.590 -11.252 -2.080 1.00 41.41 C ATOM 289 CD GLU A 20 5.072 -12.305 -1.081 1.00 42.01 C ATOM 290 OE1 GLU A 20 5.156 -12.023 0.124 1.00 30.30 O ATOM 291 OE2 GLU A 20 5.364 -13.452 -1.595 1.00 2.42 O ATOM 0 H GLU A 20 6.811 -8.191 -3.697 1.00 53.04 H new ATOM 0 HA GLU A 20 4.044 -9.137 -3.229 1.00 1.25 H new ATOM 0 HB2 GLU A 20 6.405 -10.542 -3.004 1.00 14.24 H new ATOM 0 HB3 GLU A 20 6.172 -9.972 -1.364 1.00 14.24 H new ATOM 0 HG2 GLU A 20 3.674 -10.790 -1.713 1.00 41.41 H new ATOM 0 HG3 GLU A 20 4.348 -11.730 -3.029 1.00 41.41 H new ATOM 298 N GLU A 21 3.608 -7.548 -1.428 1.00 74.22 N ATOM 299 CA GLU A 21 3.297 -6.581 -0.389 1.00 23.42 C ATOM 300 C GLU A 21 3.695 -7.129 0.983 1.00 22.20 C ATOM 301 O GLU A 21 3.687 -8.340 1.197 1.00 64.42 O ATOM 302 CB GLU A 21 1.816 -6.200 -0.419 1.00 1.41 C ATOM 303 CG GLU A 21 1.455 -5.305 0.768 1.00 23.12 C ATOM 304 CD GLU A 21 0.025 -4.776 0.643 1.00 63.43 C ATOM 305 OE1 GLU A 21 -0.904 -5.558 0.391 1.00 60.12 O ATOM 306 OE2 GLU A 21 -0.103 -3.505 0.818 1.00 12.11 O ATOM 0 H GLU A 21 2.794 -7.954 -1.890 1.00 74.22 H new ATOM 0 HA GLU A 21 3.874 -5.676 -0.578 1.00 23.42 H new ATOM 0 HB2 GLU A 21 1.589 -5.683 -1.351 1.00 1.41 H new ATOM 0 HB3 GLU A 21 1.204 -7.102 -0.398 1.00 1.41 H new ATOM 0 HG2 GLU A 21 1.558 -5.867 1.696 1.00 23.12 H new ATOM 0 HG3 GLU A 21 2.152 -4.469 0.822 1.00 23.12 H new ATOM 313 N GLY A 22 4.032 -6.211 1.877 1.00 71.22 N ATOM 314 CA GLY A 22 4.431 -6.588 3.222 1.00 25.02 C ATOM 315 C GLY A 22 3.695 -5.748 4.268 1.00 54.03 C ATOM 316 O GLY A 22 2.940 -6.282 5.079 1.00 23.21 O ATOM 0 H GLY A 22 4.037 -5.207 1.696 1.00 71.22 H new ATOM 0 HA2 GLY A 22 4.220 -7.645 3.385 1.00 25.02 H new ATOM 0 HA3 GLY A 22 5.507 -6.457 3.336 1.00 25.02 H new ATOM 320 N GLY A 23 3.941 -4.447 4.216 1.00 62.23 N ATOM 321 CA GLY A 23 3.311 -3.528 5.148 1.00 33.24 C ATOM 322 C GLY A 23 4.359 -2.696 5.891 1.00 72.45 C ATOM 323 O GLY A 23 4.286 -2.546 7.109 1.00 45.11 O ATOM 0 H GLY A 23 4.568 -4.008 3.542 1.00 62.23 H new ATOM 0 HA2 GLY A 23 2.632 -2.867 4.609 1.00 33.24 H new ATOM 0 HA3 GLY A 23 2.710 -4.087 5.865 1.00 33.24 H new ATOM 327 N GLY A 24 5.308 -2.179 5.124 1.00 21.23 N ATOM 328 CA GLY A 24 6.369 -1.366 5.695 1.00 23.24 C ATOM 329 C GLY A 24 6.812 -0.277 4.716 1.00 64.25 C ATOM 330 O GLY A 24 6.151 -0.039 3.706 1.00 75.41 O ATOM 0 H GLY A 24 5.364 -2.307 4.114 1.00 21.23 H new ATOM 0 HA2 GLY A 24 6.023 -0.908 6.622 1.00 23.24 H new ATOM 0 HA3 GLY A 24 7.219 -1.998 5.950 1.00 23.24 H new ATOM 334 N THR A 25 7.928 0.355 5.049 1.00 61.34 N ATOM 335 CA THR A 25 8.467 1.413 4.211 1.00 62.54 C ATOM 336 C THR A 25 9.916 1.104 3.829 1.00 53.21 C ATOM 337 O THR A 25 10.649 0.491 4.602 1.00 31.31 O ATOM 338 CB THR A 25 8.304 2.737 4.959 1.00 24.15 C ATOM 339 OG1 THR A 25 6.957 3.120 4.700 1.00 21.00 O ATOM 340 CG2 THR A 25 9.137 3.864 4.344 1.00 31.01 C ATOM 0 H THR A 25 8.474 0.155 5.887 1.00 61.34 H new ATOM 0 HA THR A 25 7.925 1.487 3.268 1.00 62.54 H new ATOM 0 HB THR A 25 8.591 2.601 6.002 1.00 24.15 H new ATOM 0 HG1 THR A 25 6.766 3.969 5.150 1.00 21.00 H new ATOM 0 HG21 THR A 25 8.985 4.781 4.913 1.00 31.01 H new ATOM 0 HG22 THR A 25 10.192 3.592 4.370 1.00 31.01 H new ATOM 0 HG23 THR A 25 8.828 4.022 3.311 1.00 31.01 H new ATOM 348 N LEU A 26 10.286 1.545 2.635 1.00 51.00 N ATOM 349 CA LEU A 26 11.634 1.324 2.140 1.00 2.10 C ATOM 350 C LEU A 26 12.483 2.566 2.415 1.00 11.32 C ATOM 351 O LEU A 26 12.708 3.380 1.520 1.00 74.22 O ATOM 352 CB LEU A 26 11.603 0.914 0.667 1.00 74.44 C ATOM 353 CG LEU A 26 10.497 -0.065 0.266 1.00 43.02 C ATOM 354 CD1 LEU A 26 10.157 0.070 -1.219 1.00 45.14 C ATOM 355 CD2 LEU A 26 10.875 -1.501 0.638 1.00 12.53 C ATOM 0 H LEU A 26 9.675 2.054 1.996 1.00 51.00 H new ATOM 0 HA LEU A 26 12.103 0.494 2.668 1.00 2.10 H new ATOM 0 HB2 LEU A 26 11.500 1.815 0.062 1.00 74.44 H new ATOM 0 HB3 LEU A 26 12.565 0.468 0.414 1.00 74.44 H new ATOM 0 HG LEU A 26 9.597 0.188 0.827 1.00 43.02 H new ATOM 0 HD11 LEU A 26 9.368 -0.637 -1.477 1.00 45.14 H new ATOM 0 HD12 LEU A 26 9.816 1.085 -1.423 1.00 45.14 H new ATOM 0 HD13 LEU A 26 11.044 -0.142 -1.816 1.00 45.14 H new ATOM 0 HD21 LEU A 26 10.072 -2.177 0.342 1.00 12.53 H new ATOM 0 HD22 LEU A 26 11.793 -1.781 0.122 1.00 12.53 H new ATOM 0 HD23 LEU A 26 11.029 -1.569 1.715 1.00 12.53 H new ATOM 367 N VAL A 27 12.933 2.674 3.657 1.00 2.02 N ATOM 368 CA VAL A 27 13.754 3.803 4.061 1.00 54.33 C ATOM 369 C VAL A 27 15.154 3.649 3.465 1.00 51.34 C ATOM 370 O VAL A 27 15.938 2.817 3.919 1.00 55.41 O ATOM 371 CB VAL A 27 13.762 3.924 5.586 1.00 22.13 C ATOM 372 CG1 VAL A 27 14.649 5.086 6.038 1.00 4.05 C ATOM 373 CG2 VAL A 27 12.341 4.075 6.133 1.00 52.35 C ATOM 0 H VAL A 27 12.744 1.998 4.397 1.00 2.02 H new ATOM 0 HA VAL A 27 13.339 4.735 3.677 1.00 54.33 H new ATOM 0 HB VAL A 27 14.181 3.003 5.993 1.00 22.13 H new ATOM 0 HG11 VAL A 27 14.638 5.151 7.126 1.00 4.05 H new ATOM 0 HG12 VAL A 27 15.670 4.919 5.695 1.00 4.05 H new ATOM 0 HG13 VAL A 27 14.272 6.017 5.615 1.00 4.05 H new ATOM 0 HG21 VAL A 27 12.376 4.159 7.219 1.00 52.35 H new ATOM 0 HG22 VAL A 27 11.883 4.971 5.714 1.00 52.35 H new ATOM 0 HG23 VAL A 27 11.750 3.202 5.856 1.00 52.35 H new ATOM 383 N CYS A 28 15.426 4.466 2.458 1.00 63.33 N ATOM 384 CA CYS A 28 16.719 4.431 1.795 1.00 61.14 C ATOM 385 C CYS A 28 17.369 5.809 1.936 1.00 71.33 C ATOM 386 O CYS A 28 16.712 6.831 1.744 1.00 62.13 O ATOM 387 CB CYS A 28 16.593 4.008 0.330 1.00 73.54 C ATOM 388 SG CYS A 28 18.177 3.596 -0.489 1.00 13.12 S ATOM 0 H CYS A 28 14.774 5.156 2.085 1.00 63.33 H new ATOM 0 HA CYS A 28 17.352 3.681 2.269 1.00 61.14 H new ATOM 0 HB2 CYS A 28 15.934 3.142 0.272 1.00 73.54 H new ATOM 0 HB3 CYS A 28 16.111 4.813 -0.226 1.00 73.54 H new ATOM 0 HG CYS A 28 17.951 3.250 -1.722 1.00 13.12 H new ATOM 393 N CYS A 29 18.650 5.792 2.271 1.00 25.20 N ATOM 394 CA CYS A 29 19.396 7.028 2.441 1.00 20.13 C ATOM 395 C CYS A 29 18.787 7.800 3.613 1.00 74.43 C ATOM 396 O CYS A 29 18.867 9.026 3.662 1.00 41.12 O ATOM 397 CB CYS A 29 19.413 7.859 1.156 1.00 22.22 C ATOM 398 SG CYS A 29 20.459 7.181 -0.183 1.00 53.33 S ATOM 0 H CYS A 29 19.191 4.942 2.429 1.00 25.20 H new ATOM 0 HA CYS A 29 20.439 6.799 2.662 1.00 20.13 H new ATOM 0 HB2 CYS A 29 18.392 7.953 0.787 1.00 22.22 H new ATOM 0 HB3 CYS A 29 19.760 8.864 1.395 1.00 22.22 H new ATOM 0 HG CYS A 29 19.864 7.350 -1.326 1.00 53.33 H new ATOM 403 N GLY A 30 18.189 7.049 4.527 1.00 1.11 N ATOM 404 CA GLY A 30 17.567 7.648 5.695 1.00 14.34 C ATOM 405 C GLY A 30 16.313 8.434 5.307 1.00 74.34 C ATOM 406 O GLY A 30 15.885 9.328 6.034 1.00 42.44 O ATOM 0 H GLY A 30 18.122 6.032 4.482 1.00 1.11 H new ATOM 0 HA2 GLY A 30 17.305 6.869 6.411 1.00 14.34 H new ATOM 0 HA3 GLY A 30 18.277 8.311 6.190 1.00 14.34 H new ATOM 410 N GLU A 31 15.758 8.069 4.160 1.00 53.04 N ATOM 411 CA GLU A 31 14.561 8.729 3.665 1.00 22.21 C ATOM 412 C GLU A 31 13.588 7.700 3.087 1.00 75.52 C ATOM 413 O GLU A 31 13.966 6.889 2.242 1.00 31.11 O ATOM 414 CB GLU A 31 14.913 9.795 2.625 1.00 35.54 C ATOM 415 CG GLU A 31 13.729 10.733 2.381 1.00 43.41 C ATOM 416 CD GLU A 31 13.960 11.594 1.137 1.00 62.52 C ATOM 417 OE1 GLU A 31 14.867 11.305 0.342 1.00 20.24 O ATOM 418 OE2 GLU A 31 13.155 12.594 1.009 1.00 44.41 O ATOM 0 H GLU A 31 16.115 7.325 3.560 1.00 53.04 H new ATOM 0 HA GLU A 31 14.074 9.231 4.501 1.00 22.21 H new ATOM 0 HB2 GLU A 31 15.774 10.371 2.966 1.00 35.54 H new ATOM 0 HB3 GLU A 31 15.200 9.315 1.690 1.00 35.54 H new ATOM 0 HG2 GLU A 31 12.817 10.149 2.259 1.00 43.41 H new ATOM 0 HG3 GLU A 31 13.583 11.375 3.250 1.00 43.41 H new ATOM 425 N ASP A 32 12.354 7.765 3.565 1.00 64.20 N ATOM 426 CA ASP A 32 11.325 6.848 3.106 1.00 14.24 C ATOM 427 C ASP A 32 11.112 7.037 1.603 1.00 51.15 C ATOM 428 O ASP A 32 10.703 8.109 1.160 1.00 52.22 O ATOM 429 CB ASP A 32 9.992 7.120 3.809 1.00 22.23 C ATOM 430 CG ASP A 32 10.099 7.403 5.309 1.00 43.41 C ATOM 431 OD1 ASP A 32 10.260 8.558 5.731 1.00 32.40 O ATOM 432 OD2 ASP A 32 10.009 6.364 6.067 1.00 34.52 O ATOM 0 H ASP A 32 12.044 8.438 4.265 1.00 64.20 H new ATOM 0 HA ASP A 32 11.653 5.833 3.332 1.00 14.24 H new ATOM 0 HB2 ASP A 32 9.511 7.971 3.327 1.00 22.23 H new ATOM 0 HB3 ASP A 32 9.339 6.260 3.662 1.00 22.23 H new ATOM 437 N MET A 33 11.400 5.979 0.860 1.00 54.03 N ATOM 438 CA MET A 33 11.246 6.015 -0.585 1.00 75.31 C ATOM 439 C MET A 33 9.841 6.480 -0.975 1.00 43.51 C ATOM 440 O MET A 33 8.882 6.256 -0.239 1.00 41.11 O ATOM 441 CB MET A 33 11.499 4.619 -1.159 1.00 72.14 C ATOM 442 CG MET A 33 12.168 4.706 -2.533 1.00 24.54 C ATOM 443 SD MET A 33 13.670 3.741 -2.542 1.00 55.20 S ATOM 444 CE MET A 33 13.061 2.227 -3.267 1.00 4.23 C ATOM 0 H MET A 33 11.739 5.091 1.231 1.00 54.03 H new ATOM 0 HA MET A 33 11.969 6.722 -0.992 1.00 75.31 H new ATOM 0 HB2 MET A 33 12.132 4.050 -0.477 1.00 72.14 H new ATOM 0 HB3 MET A 33 10.556 4.080 -1.243 1.00 72.14 H new ATOM 0 HG2 MET A 33 11.487 4.341 -3.302 1.00 24.54 H new ATOM 0 HG3 MET A 33 12.392 5.745 -2.772 1.00 24.54 H new ATOM 0 HE1 MET A 33 13.880 1.514 -3.363 1.00 4.23 H new ATOM 0 HE2 MET A 33 12.285 1.804 -2.629 1.00 4.23 H new ATOM 0 HE3 MET A 33 12.646 2.437 -4.253 1.00 4.23 H new ATOM 454 N VAL A 34 9.766 7.121 -2.133 1.00 1.21 N ATOM 455 CA VAL A 34 8.496 7.621 -2.629 1.00 14.51 C ATOM 456 C VAL A 34 7.937 6.642 -3.664 1.00 13.44 C ATOM 457 O VAL A 34 8.677 5.836 -4.224 1.00 70.21 O ATOM 458 CB VAL A 34 8.670 9.038 -3.181 1.00 32.25 C ATOM 459 CG1 VAL A 34 9.675 9.832 -2.344 1.00 31.25 C ATOM 460 CG2 VAL A 34 9.086 9.006 -4.653 1.00 20.21 C ATOM 0 H VAL A 34 10.564 7.305 -2.741 1.00 1.21 H new ATOM 0 HA VAL A 34 7.770 7.689 -1.819 1.00 14.51 H new ATOM 0 HB VAL A 34 7.707 9.544 -3.117 1.00 32.25 H new ATOM 0 HG11 VAL A 34 9.780 10.835 -2.757 1.00 31.25 H new ATOM 0 HG12 VAL A 34 9.320 9.899 -1.316 1.00 31.25 H new ATOM 0 HG13 VAL A 34 10.642 9.329 -2.362 1.00 31.25 H new ATOM 0 HG21 VAL A 34 9.203 10.026 -5.020 1.00 20.21 H new ATOM 0 HG22 VAL A 34 10.032 8.474 -4.752 1.00 20.21 H new ATOM 0 HG23 VAL A 34 8.320 8.496 -5.237 1.00 20.21 H new ATOM 470 N LYS A 35 6.634 6.744 -3.885 1.00 52.41 N ATOM 471 CA LYS A 35 5.967 5.878 -4.842 1.00 4.35 C ATOM 472 C LYS A 35 6.010 6.526 -6.227 1.00 44.40 C ATOM 473 O LYS A 35 6.079 7.749 -6.342 1.00 45.22 O ATOM 474 CB LYS A 35 4.553 5.540 -4.364 1.00 44.23 C ATOM 475 CG LYS A 35 4.202 4.085 -4.678 1.00 12.23 C ATOM 476 CD LYS A 35 3.870 3.314 -3.399 1.00 33.24 C ATOM 477 CE LYS A 35 2.364 3.327 -3.126 1.00 54.43 C ATOM 478 NZ LYS A 35 2.067 4.091 -1.893 1.00 62.34 N ATOM 0 H LYS A 35 6.023 7.413 -3.417 1.00 52.41 H new ATOM 0 HA LYS A 35 6.489 4.924 -4.920 1.00 4.35 H new ATOM 0 HB2 LYS A 35 4.477 5.713 -3.290 1.00 44.23 H new ATOM 0 HB3 LYS A 35 3.834 6.203 -4.845 1.00 44.23 H new ATOM 0 HG2 LYS A 35 3.351 4.051 -5.359 1.00 12.23 H new ATOM 0 HG3 LYS A 35 5.038 3.607 -5.188 1.00 12.23 H new ATOM 0 HD2 LYS A 35 4.218 2.285 -3.490 1.00 33.24 H new ATOM 0 HD3 LYS A 35 4.400 3.756 -2.555 1.00 33.24 H new ATOM 0 HE2 LYS A 35 1.839 3.771 -3.972 1.00 54.43 H new ATOM 0 HE3 LYS A 35 1.998 2.305 -3.025 1.00 54.43 H new ATOM 0 HZ1 LYS A 35 1.041 4.090 -1.723 1.00 62.34 H new ATOM 0 HZ2 LYS A 35 2.553 3.650 -1.086 1.00 62.34 H new ATOM 0 HZ3 LYS A 35 2.398 5.071 -2.003 1.00 62.34 H new ATOM 491 N GLN A 36 5.968 5.679 -7.244 1.00 63.23 N ATOM 492 CA GLN A 36 6.002 6.154 -8.616 1.00 55.44 C ATOM 493 C GLN A 36 4.737 5.718 -9.360 1.00 73.44 C ATOM 494 O GLN A 36 4.500 6.140 -10.490 1.00 42.44 O ATOM 495 CB GLN A 36 7.258 5.662 -9.337 1.00 24.42 C ATOM 496 CG GLN A 36 8.515 5.986 -8.528 1.00 61.43 C ATOM 497 CD GLN A 36 8.889 7.463 -8.662 1.00 53.13 C ATOM 498 OE1 GLN A 36 9.602 7.871 -9.564 1.00 41.33 O ATOM 499 NE2 GLN A 36 8.369 8.240 -7.717 1.00 14.41 N ATOM 0 H GLN A 36 5.911 4.665 -7.145 1.00 63.23 H new ATOM 0 HA GLN A 36 6.035 7.243 -8.601 1.00 55.44 H new ATOM 0 HB2 GLN A 36 7.192 4.586 -9.498 1.00 24.42 H new ATOM 0 HB3 GLN A 36 7.324 6.128 -10.320 1.00 24.42 H new ATOM 0 HG2 GLN A 36 8.349 5.743 -7.478 1.00 61.43 H new ATOM 0 HG3 GLN A 36 9.343 5.365 -8.871 1.00 61.43 H new ATOM 0 HE21 GLN A 36 7.780 7.834 -6.990 1.00 14.41 H new ATOM 0 HE22 GLN A 36 8.559 9.242 -7.719 1.00 14.41 H new ATOM 509 N ALA B 1 21.749 -1.195 -5.192 1.00 4.44 N ATOM 510 CA ALA B 1 22.462 -2.410 -4.835 1.00 40.50 C ATOM 511 C ALA B 1 23.017 -3.061 -6.103 1.00 31.00 C ATOM 512 O ALA B 1 24.230 -3.200 -6.254 1.00 41.01 O ATOM 513 CB ALA B 1 21.527 -3.342 -4.061 1.00 44.33 C ATOM 0 H1 ALA B 1 21.428 -0.714 -4.328 1.00 4.44 H new ATOM 0 H2 ALA B 1 22.382 -0.565 -5.725 1.00 4.44 H new ATOM 0 H3 ALA B 1 20.925 -1.436 -5.780 1.00 4.44 H new ATOM 0 HA ALA B 1 23.307 -2.183 -4.185 1.00 40.50 H new ATOM 0 HB1 ALA B 1 22.062 -4.253 -3.793 1.00 44.33 H new ATOM 0 HB2 ALA B 1 21.184 -2.843 -3.155 1.00 44.33 H new ATOM 0 HB3 ALA B 1 20.668 -3.595 -4.683 1.00 44.33 H new ATOM 519 N ASN B 2 22.103 -3.444 -6.982 1.00 31.14 N ATOM 520 CA ASN B 2 22.485 -4.078 -8.232 1.00 0.42 C ATOM 521 C ASN B 2 21.226 -4.483 -9.000 1.00 31.14 C ATOM 522 O ASN B 2 20.428 -5.283 -8.512 1.00 52.20 O ATOM 523 CB ASN B 2 23.312 -5.340 -7.979 1.00 52.22 C ATOM 524 CG ASN B 2 24.754 -5.155 -8.454 1.00 20.12 C ATOM 525 OD1 ASN B 2 25.548 -4.451 -7.851 1.00 23.11 O ATOM 526 ND2 ASN B 2 25.048 -5.824 -9.565 1.00 31.52 N ATOM 0 H ASN B 2 21.098 -3.327 -6.853 1.00 31.14 H new ATOM 0 HA ASN B 2 23.080 -3.365 -8.803 1.00 0.42 H new ATOM 0 HB2 ASN B 2 23.303 -5.577 -6.915 1.00 52.22 H new ATOM 0 HB3 ASN B 2 22.860 -6.185 -8.498 1.00 52.22 H new ATOM 0 HD21 ASN B 2 25.986 -5.766 -9.962 1.00 31.52 H new ATOM 0 HD22 ASN B 2 24.336 -6.395 -10.020 1.00 31.52 H new ATOM 533 N GLU B 3 21.085 -3.913 -10.187 1.00 43.10 N ATOM 534 CA GLU B 3 19.937 -4.205 -11.027 1.00 74.24 C ATOM 535 C GLU B 3 19.724 -5.717 -11.128 1.00 71.25 C ATOM 536 O GLU B 3 20.680 -6.488 -11.063 1.00 52.14 O ATOM 537 CB GLU B 3 20.097 -3.580 -12.414 1.00 22.01 C ATOM 538 CG GLU B 3 20.234 -2.059 -12.318 1.00 12.45 C ATOM 539 CD GLU B 3 20.969 -1.496 -13.535 1.00 41.31 C ATOM 540 OE1 GLU B 3 20.887 -2.072 -14.630 1.00 43.04 O ATOM 541 OE2 GLU B 3 21.645 -0.419 -13.315 1.00 14.03 O ATOM 0 H GLU B 3 21.748 -3.249 -10.587 1.00 43.10 H new ATOM 0 HA GLU B 3 19.054 -3.763 -10.566 1.00 74.24 H new ATOM 0 HB2 GLU B 3 20.976 -3.997 -12.906 1.00 22.01 H new ATOM 0 HB3 GLU B 3 19.236 -3.833 -13.032 1.00 22.01 H new ATOM 0 HG2 GLU B 3 19.246 -1.605 -12.244 1.00 12.45 H new ATOM 0 HG3 GLU B 3 20.774 -1.796 -11.409 1.00 12.45 H new ATOM 548 N GLY B 4 18.463 -6.096 -11.286 1.00 43.14 N ATOM 549 CA GLY B 4 18.114 -7.502 -11.398 1.00 14.24 C ATOM 550 C GLY B 4 18.290 -8.218 -10.058 1.00 20.34 C ATOM 551 O GLY B 4 18.669 -9.388 -10.020 1.00 5.25 O ATOM 0 H GLY B 4 17.672 -5.454 -11.339 1.00 43.14 H new ATOM 0 HA2 GLY B 4 17.081 -7.599 -11.733 1.00 14.24 H new ATOM 0 HA3 GLY B 4 18.740 -7.977 -12.153 1.00 14.24 H new ATOM 555 N ASP B 5 18.006 -7.487 -8.989 1.00 43.42 N ATOM 556 CA ASP B 5 18.129 -8.038 -7.651 1.00 12.50 C ATOM 557 C ASP B 5 16.750 -8.069 -6.989 1.00 74.24 C ATOM 558 O ASP B 5 15.820 -7.410 -7.451 1.00 22.32 O ATOM 559 CB ASP B 5 19.050 -7.177 -6.783 1.00 13.30 C ATOM 560 CG ASP B 5 20.528 -7.568 -6.824 1.00 12.11 C ATOM 561 OD1 ASP B 5 20.996 -7.810 -8.001 1.00 10.51 O ATOM 562 OD2 ASP B 5 21.199 -7.637 -5.783 1.00 60.32 O ATOM 0 H ASP B 5 17.691 -6.517 -9.023 1.00 43.42 H new ATOM 0 HA ASP B 5 18.547 -9.041 -7.736 1.00 12.50 H new ATOM 0 HB2 ASP B 5 18.956 -6.138 -7.099 1.00 13.30 H new ATOM 0 HB3 ASP B 5 18.704 -7.229 -5.751 1.00 13.30 H new ATOM 567 N VAL B 6 16.661 -8.844 -5.917 1.00 63.32 N ATOM 568 CA VAL B 6 15.411 -8.971 -5.187 1.00 60.43 C ATOM 569 C VAL B 6 15.675 -8.771 -3.694 1.00 11.20 C ATOM 570 O VAL B 6 16.633 -9.318 -3.151 1.00 4.41 O ATOM 571 CB VAL B 6 14.755 -10.317 -5.504 1.00 13.02 C ATOM 572 CG1 VAL B 6 13.813 -10.746 -4.376 1.00 72.04 C ATOM 573 CG2 VAL B 6 14.019 -10.266 -6.844 1.00 54.31 C ATOM 0 H VAL B 6 17.434 -9.390 -5.537 1.00 63.32 H new ATOM 0 HA VAL B 6 14.706 -8.200 -5.498 1.00 60.43 H new ATOM 0 HB VAL B 6 15.544 -11.065 -5.584 1.00 13.02 H new ATOM 0 HG11 VAL B 6 13.360 -11.705 -4.626 1.00 72.04 H new ATOM 0 HG12 VAL B 6 14.377 -10.842 -3.448 1.00 72.04 H new ATOM 0 HG13 VAL B 6 13.031 -9.997 -4.250 1.00 72.04 H new ATOM 0 HG21 VAL B 6 13.562 -11.235 -7.045 1.00 54.31 H new ATOM 0 HG22 VAL B 6 13.244 -9.500 -6.805 1.00 54.31 H new ATOM 0 HG23 VAL B 6 14.726 -10.026 -7.638 1.00 54.31 H new ATOM 583 N TYR B 7 14.807 -7.986 -3.073 1.00 1.43 N ATOM 584 CA TYR B 7 14.935 -7.706 -1.652 1.00 33.14 C ATOM 585 C TYR B 7 13.651 -8.072 -0.904 1.00 43.11 C ATOM 586 O TYR B 7 12.575 -7.572 -1.228 1.00 0.40 O ATOM 587 CB TYR B 7 15.165 -6.199 -1.538 1.00 44.43 C ATOM 588 CG TYR B 7 16.638 -5.787 -1.602 1.00 32.44 C ATOM 589 CD1 TYR B 7 17.438 -5.913 -0.485 1.00 3.44 C ATOM 590 CD2 TYR B 7 17.165 -5.292 -2.777 1.00 4.35 C ATOM 591 CE1 TYR B 7 18.824 -5.526 -0.545 1.00 1.34 C ATOM 592 CE2 TYR B 7 18.551 -4.905 -2.837 1.00 3.25 C ATOM 593 CZ TYR B 7 19.312 -5.041 -1.718 1.00 34.44 C ATOM 594 OH TYR B 7 20.621 -4.675 -1.775 1.00 73.33 O ATOM 0 H TYR B 7 14.013 -7.535 -3.527 1.00 1.43 H new ATOM 0 HA TYR B 7 15.749 -8.287 -1.218 1.00 33.14 H new ATOM 0 HB2 TYR B 7 14.623 -5.698 -2.340 1.00 44.43 H new ATOM 0 HB3 TYR B 7 14.741 -5.847 -0.598 1.00 44.43 H new ATOM 0 HD1 TYR B 7 17.025 -6.302 0.434 1.00 3.44 H new ATOM 0 HD2 TYR B 7 16.539 -5.195 -3.651 1.00 4.35 H new ATOM 0 HE1 TYR B 7 19.461 -5.619 0.322 1.00 1.34 H new ATOM 0 HE2 TYR B 7 18.976 -4.516 -3.750 1.00 3.25 H new ATOM 0 HH TYR B 7 21.142 -5.389 -2.197 1.00 73.33 H new ATOM 604 N LYS B 8 13.807 -8.942 0.083 1.00 70.43 N ATOM 605 CA LYS B 8 12.673 -9.381 0.880 1.00 43.10 C ATOM 606 C LYS B 8 12.889 -8.968 2.337 1.00 44.34 C ATOM 607 O LYS B 8 13.961 -9.191 2.896 1.00 21.10 O ATOM 608 CB LYS B 8 12.437 -10.881 0.694 1.00 32.55 C ATOM 609 CG LYS B 8 11.337 -11.383 1.632 1.00 12.15 C ATOM 610 CD LYS B 8 11.935 -12.054 2.870 1.00 74.13 C ATOM 611 CE LYS B 8 12.103 -13.559 2.651 1.00 10.40 C ATOM 612 NZ LYS B 8 13.399 -13.846 1.998 1.00 2.24 N ATOM 0 H LYS B 8 14.701 -9.355 0.349 1.00 70.43 H new ATOM 0 HA LYS B 8 11.758 -8.894 0.543 1.00 43.10 H new ATOM 0 HB2 LYS B 8 12.159 -11.084 -0.340 1.00 32.55 H new ATOM 0 HB3 LYS B 8 13.361 -11.425 0.888 1.00 32.55 H new ATOM 0 HG2 LYS B 8 10.705 -10.549 1.936 1.00 12.15 H new ATOM 0 HG3 LYS B 8 10.698 -12.091 1.103 1.00 12.15 H new ATOM 0 HD2 LYS B 8 12.902 -11.606 3.099 1.00 74.13 H new ATOM 0 HD3 LYS B 8 11.290 -11.878 3.731 1.00 74.13 H new ATOM 0 HE2 LYS B 8 12.047 -14.080 3.607 1.00 10.40 H new ATOM 0 HE3 LYS B 8 11.287 -13.936 2.034 1.00 10.40 H new ATOM 0 HZ1 LYS B 8 13.896 -14.591 2.526 1.00 2.24 H new ATOM 0 HZ2 LYS B 8 13.233 -14.165 1.022 1.00 2.24 H new ATOM 0 HZ3 LYS B 8 13.980 -12.984 1.986 1.00 2.24 H new ATOM 625 N CYS B 9 11.853 -8.372 2.908 1.00 34.25 N ATOM 626 CA CYS B 9 11.915 -7.925 4.290 1.00 42.33 C ATOM 627 C CYS B 9 11.771 -9.148 5.198 1.00 44.51 C ATOM 628 O CYS B 9 10.988 -10.051 4.908 1.00 62.11 O ATOM 629 CB CYS B 9 10.856 -6.863 4.589 1.00 12.13 C ATOM 630 SG CYS B 9 10.960 -6.123 6.262 1.00 4.10 S ATOM 0 H CYS B 9 10.966 -8.188 2.439 1.00 34.25 H new ATOM 0 HA CYS B 9 12.876 -7.447 4.477 1.00 42.33 H new ATOM 0 HB2 CYS B 9 10.941 -6.067 3.849 1.00 12.13 H new ATOM 0 HB3 CYS B 9 9.869 -7.309 4.465 1.00 12.13 H new ATOM 0 HG CYS B 9 10.103 -5.151 6.361 1.00 4.10 H new ATOM 635 N GLU B 10 12.540 -9.137 6.277 1.00 73.25 N ATOM 636 CA GLU B 10 12.507 -10.235 7.229 1.00 3.35 C ATOM 637 C GLU B 10 11.592 -9.890 8.405 1.00 60.50 C ATOM 638 O GLU B 10 11.782 -10.391 9.513 1.00 61.24 O ATOM 639 CB GLU B 10 13.917 -10.582 7.714 1.00 14.42 C ATOM 640 CG GLU B 10 14.594 -11.576 6.769 1.00 54.33 C ATOM 641 CD GLU B 10 14.645 -12.974 7.388 1.00 74.10 C ATOM 642 OE1 GLU B 10 13.599 -13.624 7.538 1.00 45.22 O ATOM 643 OE2 GLU B 10 15.823 -13.380 7.719 1.00 72.45 O ATOM 0 H GLU B 10 13.189 -8.386 6.513 1.00 73.25 H new ATOM 0 HA GLU B 10 12.104 -11.115 6.727 1.00 3.35 H new ATOM 0 HB2 GLU B 10 14.516 -9.674 7.781 1.00 14.42 H new ATOM 0 HB3 GLU B 10 13.866 -11.006 8.717 1.00 14.42 H new ATOM 0 HG2 GLU B 10 14.051 -11.612 5.824 1.00 54.33 H new ATOM 0 HG3 GLU B 10 15.605 -11.237 6.543 1.00 54.33 H new ATOM 650 N LEU B 11 10.617 -9.038 8.124 1.00 11.32 N ATOM 651 CA LEU B 11 9.670 -8.620 9.146 1.00 64.35 C ATOM 652 C LEU B 11 8.245 -8.808 8.621 1.00 1.23 C ATOM 653 O LEU B 11 7.496 -9.639 9.132 1.00 31.42 O ATOM 654 CB LEU B 11 9.974 -7.194 9.606 1.00 42.23 C ATOM 655 CG LEU B 11 10.626 -7.057 10.983 1.00 31.22 C ATOM 656 CD1 LEU B 11 11.973 -6.340 10.884 1.00 43.02 C ATOM 657 CD2 LEU B 11 9.681 -6.369 11.972 1.00 41.22 C ATOM 0 H LEU B 11 10.462 -8.626 7.204 1.00 11.32 H new ATOM 0 HA LEU B 11 9.767 -9.244 10.035 1.00 64.35 H new ATOM 0 HB2 LEU B 11 10.627 -6.727 8.869 1.00 42.23 H new ATOM 0 HB3 LEU B 11 9.042 -6.628 9.609 1.00 42.23 H new ATOM 0 HG LEU B 11 10.822 -8.058 11.368 1.00 31.22 H new ATOM 0 HD11 LEU B 11 12.414 -6.256 11.877 1.00 43.02 H new ATOM 0 HD12 LEU B 11 12.641 -6.908 10.237 1.00 43.02 H new ATOM 0 HD13 LEU B 11 11.825 -5.344 10.467 1.00 43.02 H new ATOM 0 HD21 LEU B 11 10.169 -6.284 12.943 1.00 41.22 H new ATOM 0 HD22 LEU B 11 9.430 -5.374 11.604 1.00 41.22 H new ATOM 0 HD23 LEU B 11 8.770 -6.958 12.074 1.00 41.22 H new ATOM 669 N CYS B 12 7.914 -8.021 7.608 1.00 22.43 N ATOM 670 CA CYS B 12 6.592 -8.090 7.009 1.00 40.21 C ATOM 671 C CYS B 12 6.614 -9.162 5.918 1.00 34.41 C ATOM 672 O CYS B 12 5.730 -10.016 5.864 1.00 33.31 O ATOM 673 CB CYS B 12 6.146 -6.732 6.465 1.00 42.13 C ATOM 674 SG CYS B 12 7.341 -5.928 5.334 1.00 41.01 S ATOM 0 H CYS B 12 8.538 -7.333 7.187 1.00 22.43 H new ATOM 0 HA CYS B 12 5.860 -8.362 7.769 1.00 40.21 H new ATOM 0 HB2 CYS B 12 5.199 -6.860 5.940 1.00 42.13 H new ATOM 0 HB3 CYS B 12 5.957 -6.064 7.305 1.00 42.13 H new ATOM 0 HG CYS B 12 8.553 -6.190 5.725 1.00 41.01 H new ATOM 679 N GLY B 13 7.634 -9.085 5.076 1.00 15.15 N ATOM 680 CA GLY B 13 7.783 -10.038 3.990 1.00 21.42 C ATOM 681 C GLY B 13 7.602 -9.356 2.633 1.00 55.14 C ATOM 682 O GLY B 13 7.166 -9.986 1.671 1.00 75.03 O ATOM 0 H GLY B 13 8.366 -8.376 5.124 1.00 15.15 H new ATOM 0 HA2 GLY B 13 8.769 -10.500 4.040 1.00 21.42 H new ATOM 0 HA3 GLY B 13 7.050 -10.837 4.100 1.00 21.42 H new ATOM 686 N GLN B 14 7.946 -8.077 2.599 1.00 33.21 N ATOM 687 CA GLN B 14 7.826 -7.303 1.375 1.00 0.24 C ATOM 688 C GLN B 14 8.961 -7.654 0.412 1.00 75.24 C ATOM 689 O GLN B 14 10.133 -7.461 0.731 1.00 44.35 O ATOM 690 CB GLN B 14 7.806 -5.803 1.676 1.00 41.44 C ATOM 691 CG GLN B 14 7.852 -4.983 0.384 1.00 24.54 C ATOM 692 CD GLN B 14 7.331 -3.564 0.615 1.00 21.32 C ATOM 693 OE1 GLN B 14 6.371 -3.120 0.007 1.00 62.50 O ATOM 694 NE2 GLN B 14 8.015 -2.878 1.528 1.00 72.44 N ATOM 0 H GLN B 14 8.308 -7.557 3.399 1.00 33.21 H new ATOM 0 HA GLN B 14 6.880 -7.557 0.898 1.00 0.24 H new ATOM 0 HB2 GLN B 14 6.906 -5.553 2.237 1.00 41.44 H new ATOM 0 HB3 GLN B 14 8.657 -5.544 2.306 1.00 41.44 H new ATOM 0 HG2 GLN B 14 8.876 -4.942 0.012 1.00 24.54 H new ATOM 0 HG3 GLN B 14 7.253 -5.473 -0.383 1.00 24.54 H new ATOM 0 HE21 GLN B 14 8.809 -3.309 2.001 1.00 72.44 H new ATOM 0 HE22 GLN B 14 7.745 -1.921 1.755 1.00 72.44 H new ATOM 703 N VAL B 15 8.573 -8.164 -0.748 1.00 41.02 N ATOM 704 CA VAL B 15 9.544 -8.545 -1.760 1.00 14.42 C ATOM 705 C VAL B 15 9.473 -7.555 -2.926 1.00 35.34 C ATOM 706 O VAL B 15 8.446 -7.453 -3.595 1.00 22.11 O ATOM 707 CB VAL B 15 9.310 -9.994 -2.191 1.00 30.54 C ATOM 708 CG1 VAL B 15 10.310 -10.413 -3.271 1.00 53.11 C ATOM 709 CG2 VAL B 15 9.372 -10.939 -0.990 1.00 30.50 C ATOM 0 H VAL B 15 7.600 -8.322 -1.009 1.00 41.02 H new ATOM 0 HA VAL B 15 10.555 -8.500 -1.356 1.00 14.42 H new ATOM 0 HB VAL B 15 8.309 -10.060 -2.618 1.00 30.54 H new ATOM 0 HG11 VAL B 15 10.122 -11.447 -3.560 1.00 53.11 H new ATOM 0 HG12 VAL B 15 10.197 -9.767 -4.142 1.00 53.11 H new ATOM 0 HG13 VAL B 15 11.324 -10.324 -2.882 1.00 53.11 H new ATOM 0 HG21 VAL B 15 9.202 -11.963 -1.323 1.00 30.50 H new ATOM 0 HG22 VAL B 15 10.354 -10.868 -0.521 1.00 30.50 H new ATOM 0 HG23 VAL B 15 8.604 -10.661 -0.268 1.00 30.50 H new ATOM 719 N VAL B 16 10.577 -6.853 -3.132 1.00 63.02 N ATOM 720 CA VAL B 16 10.653 -5.877 -4.205 1.00 0.11 C ATOM 721 C VAL B 16 11.861 -6.190 -5.089 1.00 44.45 C ATOM 722 O VAL B 16 12.938 -6.506 -4.586 1.00 42.43 O ATOM 723 CB VAL B 16 10.690 -4.462 -3.623 1.00 14.21 C ATOM 724 CG1 VAL B 16 9.654 -4.301 -2.508 1.00 24.35 C ATOM 725 CG2 VAL B 16 12.093 -4.110 -3.124 1.00 34.51 C ATOM 0 H VAL B 16 11.426 -6.941 -2.574 1.00 63.02 H new ATOM 0 HA VAL B 16 9.765 -5.933 -4.835 1.00 0.11 H new ATOM 0 HB VAL B 16 10.435 -3.765 -4.421 1.00 14.21 H new ATOM 0 HG11 VAL B 16 9.701 -3.287 -2.111 1.00 24.35 H new ATOM 0 HG12 VAL B 16 8.657 -4.489 -2.907 1.00 24.35 H new ATOM 0 HG13 VAL B 16 9.865 -5.013 -1.710 1.00 24.35 H new ATOM 0 HG21 VAL B 16 12.091 -3.099 -2.716 1.00 34.51 H new ATOM 0 HG22 VAL B 16 12.390 -4.815 -2.347 1.00 34.51 H new ATOM 0 HG23 VAL B 16 12.798 -4.165 -3.953 1.00 34.51 H new ATOM 735 N LYS B 17 11.642 -6.092 -6.393 1.00 33.14 N ATOM 736 CA LYS B 17 12.699 -6.361 -7.352 1.00 33.12 C ATOM 737 C LYS B 17 13.360 -5.043 -7.759 1.00 73.25 C ATOM 738 O LYS B 17 12.727 -4.195 -8.387 1.00 41.22 O ATOM 739 CB LYS B 17 12.157 -7.168 -8.534 1.00 21.21 C ATOM 740 CG LYS B 17 13.211 -7.303 -9.635 1.00 51.44 C ATOM 741 CD LYS B 17 13.065 -6.187 -10.672 1.00 63.40 C ATOM 742 CE LYS B 17 13.657 -6.610 -12.018 1.00 53.24 C ATOM 743 NZ LYS B 17 15.125 -6.423 -12.022 1.00 20.24 N ATOM 0 H LYS B 17 10.747 -5.830 -6.807 1.00 33.14 H new ATOM 0 HA LYS B 17 13.474 -6.981 -6.901 1.00 33.12 H new ATOM 0 HB2 LYS B 17 11.852 -8.158 -8.194 1.00 21.21 H new ATOM 0 HB3 LYS B 17 11.268 -6.681 -8.934 1.00 21.21 H new ATOM 0 HG2 LYS B 17 14.208 -7.268 -9.196 1.00 51.44 H new ATOM 0 HG3 LYS B 17 13.111 -8.273 -10.122 1.00 51.44 H new ATOM 0 HD2 LYS B 17 12.011 -5.937 -10.796 1.00 63.40 H new ATOM 0 HD3 LYS B 17 13.567 -5.287 -10.316 1.00 63.40 H new ATOM 0 HE2 LYS B 17 13.417 -7.655 -12.215 1.00 53.24 H new ATOM 0 HE3 LYS B 17 13.208 -6.024 -12.820 1.00 53.24 H new ATOM 0 HZ1 LYS B 17 15.554 -7.057 -12.726 1.00 20.24 H new ATOM 0 HZ2 LYS B 17 15.349 -5.436 -12.263 1.00 20.24 H new ATOM 0 HZ3 LYS B 17 15.506 -6.644 -11.080 1.00 20.24 H new ATOM 756 N VAL B 18 14.625 -4.912 -7.386 1.00 13.35 N ATOM 757 CA VAL B 18 15.378 -3.711 -7.704 1.00 33.22 C ATOM 758 C VAL B 18 15.502 -3.580 -9.224 1.00 5.20 C ATOM 759 O VAL B 18 16.047 -4.463 -9.883 1.00 63.23 O ATOM 760 CB VAL B 18 16.733 -3.739 -6.994 1.00 11.34 C ATOM 761 CG1 VAL B 18 17.653 -2.637 -7.523 1.00 73.53 C ATOM 762 CG2 VAL B 18 16.559 -3.626 -5.478 1.00 23.43 C ATOM 0 H VAL B 18 15.147 -5.618 -6.867 1.00 13.35 H new ATOM 0 HA VAL B 18 14.855 -2.826 -7.342 1.00 33.22 H new ATOM 0 HB VAL B 18 17.203 -4.699 -7.208 1.00 11.34 H new ATOM 0 HG11 VAL B 18 18.609 -2.680 -7.001 1.00 73.53 H new ATOM 0 HG12 VAL B 18 17.816 -2.780 -8.591 1.00 73.53 H new ATOM 0 HG13 VAL B 18 17.191 -1.665 -7.354 1.00 73.53 H new ATOM 0 HG21 VAL B 18 17.537 -3.648 -4.997 1.00 23.43 H new ATOM 0 HG22 VAL B 18 16.058 -2.688 -5.238 1.00 23.43 H new ATOM 0 HG23 VAL B 18 15.958 -4.461 -5.118 1.00 23.43 H new ATOM 772 N LEU B 19 14.989 -2.470 -9.734 1.00 32.22 N ATOM 773 CA LEU B 19 15.035 -2.213 -11.163 1.00 54.43 C ATOM 774 C LEU B 19 16.288 -1.398 -11.489 1.00 63.40 C ATOM 775 O LEU B 19 17.051 -1.757 -12.384 1.00 62.44 O ATOM 776 CB LEU B 19 13.736 -1.556 -11.632 1.00 54.22 C ATOM 777 CG LEU B 19 12.545 -2.495 -11.838 1.00 61.02 C ATOM 778 CD1 LEU B 19 11.239 -1.707 -11.954 1.00 34.14 C ATOM 779 CD2 LEU B 19 12.771 -3.411 -13.041 1.00 70.45 C ATOM 0 H LEU B 19 14.540 -1.739 -9.183 1.00 32.22 H new ATOM 0 HA LEU B 19 15.109 -3.149 -11.716 1.00 54.43 H new ATOM 0 HB2 LEU B 19 13.453 -0.797 -10.903 1.00 54.22 H new ATOM 0 HB3 LEU B 19 13.932 -1.039 -12.571 1.00 54.22 H new ATOM 0 HG LEU B 19 12.458 -3.134 -10.959 1.00 61.02 H new ATOM 0 HD11 LEU B 19 10.409 -2.398 -12.100 1.00 34.14 H new ATOM 0 HD12 LEU B 19 11.078 -1.134 -11.041 1.00 34.14 H new ATOM 0 HD13 LEU B 19 11.299 -1.027 -12.804 1.00 34.14 H new ATOM 0 HD21 LEU B 19 11.910 -4.068 -13.165 1.00 70.45 H new ATOM 0 HD22 LEU B 19 12.899 -2.807 -13.939 1.00 70.45 H new ATOM 0 HD23 LEU B 19 13.665 -4.012 -12.878 1.00 70.45 H new ATOM 791 N GLU B 20 16.462 -0.316 -10.745 1.00 13.12 N ATOM 792 CA GLU B 20 17.610 0.552 -10.944 1.00 54.53 C ATOM 793 C GLU B 20 18.369 0.739 -9.629 1.00 15.21 C ATOM 794 O GLU B 20 17.955 1.521 -8.774 1.00 34.11 O ATOM 795 CB GLU B 20 17.182 1.902 -11.525 1.00 61.44 C ATOM 796 CG GLU B 20 18.400 2.738 -11.921 1.00 44.43 C ATOM 797 CD GLU B 20 18.038 3.754 -13.008 1.00 24.15 C ATOM 798 OE1 GLU B 20 17.706 3.363 -14.137 1.00 64.30 O ATOM 799 OE2 GLU B 20 18.110 4.990 -12.644 1.00 60.04 O ATOM 0 H GLU B 20 15.827 -0.020 -10.003 1.00 13.12 H new ATOM 0 HA GLU B 20 18.278 0.078 -11.663 1.00 54.53 H new ATOM 0 HB2 GLU B 20 16.547 1.742 -12.396 1.00 61.44 H new ATOM 0 HB3 GLU B 20 16.586 2.445 -10.792 1.00 61.44 H new ATOM 0 HG2 GLU B 20 18.788 3.259 -11.046 1.00 44.43 H new ATOM 0 HG3 GLU B 20 19.194 2.083 -12.280 1.00 44.43 H new ATOM 806 N GLU B 21 19.467 0.008 -9.507 1.00 71.41 N ATOM 807 CA GLU B 21 20.287 0.082 -8.310 1.00 52.00 C ATOM 808 C GLU B 21 20.646 1.538 -8.002 1.00 75.00 C ATOM 809 O GLU B 21 20.590 2.395 -8.884 1.00 34.44 O ATOM 810 CB GLU B 21 21.547 -0.773 -8.455 1.00 20.14 C ATOM 811 CG GLU B 21 22.605 -0.054 -9.295 1.00 31.34 C ATOM 812 CD GLU B 21 23.324 -1.033 -10.226 1.00 2.05 C ATOM 813 OE1 GLU B 21 22.774 -2.094 -10.554 1.00 33.45 O ATOM 814 OE2 GLU B 21 24.496 -0.657 -10.611 1.00 43.14 O ATOM 0 H GLU B 21 19.808 -0.639 -10.218 1.00 71.41 H new ATOM 0 HA GLU B 21 19.712 -0.316 -7.474 1.00 52.00 H new ATOM 0 HB2 GLU B 21 21.953 -0.999 -7.469 1.00 20.14 H new ATOM 0 HB3 GLU B 21 21.293 -1.725 -8.921 1.00 20.14 H new ATOM 0 HG2 GLU B 21 22.134 0.734 -9.883 1.00 31.34 H new ATOM 0 HG3 GLU B 21 23.330 0.428 -8.639 1.00 31.34 H new ATOM 821 N GLY B 22 21.004 1.773 -6.748 1.00 51.21 N ATOM 822 CA GLY B 22 21.370 3.110 -6.314 1.00 24.43 C ATOM 823 C GLY B 22 22.600 3.072 -5.403 1.00 42.55 C ATOM 824 O GLY B 22 23.601 2.437 -5.733 1.00 3.35 O ATOM 0 H GLY B 22 21.048 1.060 -6.019 1.00 51.21 H new ATOM 0 HA2 GLY B 22 21.575 3.735 -7.183 1.00 24.43 H new ATOM 0 HA3 GLY B 22 20.534 3.566 -5.784 1.00 24.43 H new ATOM 828 N GLY B 23 22.485 3.761 -4.277 1.00 73.22 N ATOM 829 CA GLY B 23 23.575 3.814 -3.318 1.00 55.22 C ATOM 830 C GLY B 23 23.041 3.880 -1.885 1.00 55.53 C ATOM 831 O GLY B 23 23.480 4.713 -1.094 1.00 0.44 O ATOM 0 H GLY B 23 21.654 4.287 -4.008 1.00 73.22 H new ATOM 0 HA2 GLY B 23 24.209 2.935 -3.434 1.00 55.22 H new ATOM 0 HA3 GLY B 23 24.198 4.685 -3.518 1.00 55.22 H new ATOM 835 N GLY B 24 22.101 2.993 -1.596 1.00 23.44 N ATOM 836 CA GLY B 24 21.503 2.940 -0.272 1.00 52.13 C ATOM 837 C GLY B 24 20.870 1.572 -0.011 1.00 4.24 C ATOM 838 O GLY B 24 20.995 0.660 -0.826 1.00 74.22 O ATOM 0 H GLY B 24 21.738 2.305 -2.256 1.00 23.44 H new ATOM 0 HA2 GLY B 24 22.263 3.143 0.483 1.00 52.13 H new ATOM 0 HA3 GLY B 24 20.746 3.719 -0.180 1.00 52.13 H new ATOM 842 N THR B 25 20.205 1.472 1.131 1.00 75.01 N ATOM 843 CA THR B 25 19.552 0.231 1.510 1.00 64.21 C ATOM 844 C THR B 25 18.068 0.474 1.794 1.00 61.21 C ATOM 845 O THR B 25 17.689 1.547 2.260 1.00 41.10 O ATOM 846 CB THR B 25 20.311 -0.356 2.702 1.00 13.34 C ATOM 847 OG1 THR B 25 21.543 -0.803 2.144 1.00 3.54 O ATOM 848 CG2 THR B 25 19.659 -1.633 3.239 1.00 24.31 C ATOM 0 H THR B 25 20.105 2.230 1.806 1.00 75.01 H new ATOM 0 HA THR B 25 19.580 -0.496 0.698 1.00 64.21 H new ATOM 0 HB THR B 25 20.366 0.386 3.498 1.00 13.34 H new ATOM 0 HG1 THR B 25 22.098 -1.197 2.849 1.00 3.54 H new ATOM 0 HG21 THR B 25 20.236 -2.009 4.084 1.00 24.31 H new ATOM 0 HG22 THR B 25 18.642 -1.413 3.564 1.00 24.31 H new ATOM 0 HG23 THR B 25 19.634 -2.387 2.452 1.00 24.31 H new ATOM 856 N LEU B 26 17.269 -0.542 1.500 1.00 51.22 N ATOM 857 CA LEU B 26 15.835 -0.453 1.717 1.00 43.31 C ATOM 858 C LEU B 26 15.511 -0.898 3.145 1.00 64.12 C ATOM 859 O LEU B 26 15.135 -2.048 3.369 1.00 61.11 O ATOM 860 CB LEU B 26 15.081 -1.236 0.641 1.00 12.13 C ATOM 861 CG LEU B 26 15.706 -1.231 -0.755 1.00 33.12 C ATOM 862 CD1 LEU B 26 15.309 -2.484 -1.537 1.00 61.23 C ATOM 863 CD2 LEU B 26 15.353 0.052 -1.509 1.00 63.45 C ATOM 0 H LEU B 26 17.588 -1.431 1.114 1.00 51.22 H new ATOM 0 HA LEU B 26 15.498 0.579 1.621 1.00 43.31 H new ATOM 0 HB2 LEU B 26 14.987 -2.270 0.971 1.00 12.13 H new ATOM 0 HB3 LEU B 26 14.071 -0.832 0.567 1.00 12.13 H new ATOM 0 HG LEU B 26 16.790 -1.251 -0.645 1.00 33.12 H new ATOM 0 HD11 LEU B 26 15.766 -2.456 -2.526 1.00 61.23 H new ATOM 0 HD12 LEU B 26 15.653 -3.370 -1.003 1.00 61.23 H new ATOM 0 HD13 LEU B 26 14.224 -2.520 -1.640 1.00 61.23 H new ATOM 0 HD21 LEU B 26 15.810 0.030 -2.498 1.00 63.45 H new ATOM 0 HD22 LEU B 26 14.270 0.128 -1.611 1.00 63.45 H new ATOM 0 HD23 LEU B 26 15.727 0.914 -0.956 1.00 63.45 H new ATOM 875 N VAL B 27 15.669 0.034 4.072 1.00 0.01 N ATOM 876 CA VAL B 27 15.398 -0.248 5.471 1.00 21.12 C ATOM 877 C VAL B 27 13.886 -0.316 5.690 1.00 55.32 C ATOM 878 O VAL B 27 13.205 0.709 5.671 1.00 3.33 O ATOM 879 CB VAL B 27 16.084 0.793 6.358 1.00 73.23 C ATOM 880 CG1 VAL B 27 15.686 0.611 7.824 1.00 4.41 C ATOM 881 CG2 VAL B 27 17.604 0.740 6.191 1.00 74.32 C ATOM 0 H VAL B 27 15.982 0.986 3.882 1.00 0.01 H new ATOM 0 HA VAL B 27 15.811 -1.217 5.751 1.00 21.12 H new ATOM 0 HB VAL B 27 15.747 1.779 6.039 1.00 73.23 H new ATOM 0 HG11 VAL B 27 16.187 1.363 8.433 1.00 4.41 H new ATOM 0 HG12 VAL B 27 14.606 0.723 7.925 1.00 4.41 H new ATOM 0 HG13 VAL B 27 15.980 -0.383 8.160 1.00 4.41 H new ATOM 0 HG21 VAL B 27 18.067 1.490 6.832 1.00 74.32 H new ATOM 0 HG22 VAL B 27 17.966 -0.249 6.470 1.00 74.32 H new ATOM 0 HG23 VAL B 27 17.863 0.942 5.152 1.00 74.32 H new ATOM 891 N CYS B 28 13.402 -1.533 5.891 1.00 23.32 N ATOM 892 CA CYS B 28 11.982 -1.748 6.113 1.00 12.12 C ATOM 893 C CYS B 28 11.802 -2.389 7.491 1.00 43.11 C ATOM 894 O CYS B 28 12.545 -3.298 7.857 1.00 4.04 O ATOM 895 CB CYS B 28 11.358 -2.596 5.003 1.00 50.22 C ATOM 896 SG CYS B 28 9.530 -2.562 4.947 1.00 74.14 S ATOM 0 H CYS B 28 13.969 -2.381 5.905 1.00 23.32 H new ATOM 0 HA CYS B 28 11.459 -0.792 6.087 1.00 12.12 H new ATOM 0 HB2 CYS B 28 11.743 -2.253 4.043 1.00 50.22 H new ATOM 0 HB3 CYS B 28 11.685 -3.629 5.127 1.00 50.22 H new ATOM 0 HG CYS B 28 9.112 -3.311 3.970 1.00 74.14 H new ATOM 901 N CYS B 29 10.813 -1.890 8.216 1.00 74.10 N ATOM 902 CA CYS B 29 10.526 -2.403 9.545 1.00 64.23 C ATOM 903 C CYS B 29 11.749 -2.156 10.429 1.00 24.31 C ATOM 904 O CYS B 29 12.010 -2.916 11.361 1.00 3.20 O ATOM 905 CB CYS B 29 10.137 -3.882 9.508 1.00 61.41 C ATOM 906 SG CYS B 29 8.468 -4.221 8.838 1.00 43.23 S ATOM 0 H CYS B 29 10.200 -1.135 7.909 1.00 74.10 H new ATOM 0 HA CYS B 29 9.666 -1.879 9.962 1.00 64.23 H new ATOM 0 HB2 CYS B 29 10.870 -4.421 8.908 1.00 61.41 H new ATOM 0 HB3 CYS B 29 10.195 -4.284 10.520 1.00 61.41 H new ATOM 0 HG CYS B 29 8.509 -5.281 8.087 1.00 43.23 H new ATOM 911 N GLY B 30 12.469 -1.091 10.106 1.00 61.30 N ATOM 912 CA GLY B 30 13.659 -0.734 10.859 1.00 22.14 C ATOM 913 C GLY B 30 14.760 -1.780 10.672 1.00 34.21 C ATOM 914 O GLY B 30 15.640 -1.919 11.520 1.00 35.14 O ATOM 0 H GLY B 30 12.250 -0.464 9.332 1.00 61.30 H new ATOM 0 HA2 GLY B 30 14.020 0.242 10.534 1.00 22.14 H new ATOM 0 HA3 GLY B 30 13.412 -0.646 11.917 1.00 22.14 H new ATOM 918 N GLU B 31 14.674 -2.491 9.557 1.00 51.41 N ATOM 919 CA GLU B 31 15.652 -3.520 9.248 1.00 43.14 C ATOM 920 C GLU B 31 15.982 -3.506 7.755 1.00 62.55 C ATOM 921 O GLU B 31 15.083 -3.538 6.916 1.00 70.43 O ATOM 922 CB GLU B 31 15.155 -4.898 9.688 1.00 63.12 C ATOM 923 CG GLU B 31 16.268 -5.941 9.584 1.00 64.33 C ATOM 924 CD GLU B 31 15.690 -7.357 9.522 1.00 51.44 C ATOM 925 OE1 GLU B 31 14.522 -7.533 9.143 1.00 20.24 O ATOM 926 OE2 GLU B 31 16.501 -8.293 9.882 1.00 71.42 O ATOM 0 H GLU B 31 13.942 -2.375 8.856 1.00 51.41 H new ATOM 0 HA GLU B 31 16.565 -3.306 9.804 1.00 43.14 H new ATOM 0 HB2 GLU B 31 14.794 -4.847 10.715 1.00 63.12 H new ATOM 0 HB3 GLU B 31 14.311 -5.199 9.068 1.00 63.12 H new ATOM 0 HG2 GLU B 31 16.868 -5.750 8.694 1.00 64.33 H new ATOM 0 HG3 GLU B 31 16.934 -5.854 10.442 1.00 64.33 H new ATOM 933 N ASP B 32 17.274 -3.460 7.467 1.00 64.02 N ATOM 934 CA ASP B 32 17.735 -3.442 6.089 1.00 72.50 C ATOM 935 C ASP B 32 17.293 -4.731 5.392 1.00 12.11 C ATOM 936 O ASP B 32 17.761 -5.817 5.731 1.00 3.04 O ATOM 937 CB ASP B 32 19.261 -3.368 6.019 1.00 5.20 C ATOM 938 CG ASP B 32 19.999 -4.180 7.085 1.00 45.51 C ATOM 939 OD1 ASP B 32 19.547 -5.373 7.271 1.00 55.13 O ATOM 940 OD2 ASP B 32 20.957 -3.696 7.706 1.00 32.45 O ATOM 0 H ASP B 32 18.017 -3.435 8.165 1.00 64.02 H new ATOM 0 HA ASP B 32 17.309 -2.565 5.602 1.00 72.50 H new ATOM 0 HB2 ASP B 32 19.581 -3.712 5.036 1.00 5.20 H new ATOM 0 HB3 ASP B 32 19.563 -2.324 6.105 1.00 5.20 H new ATOM 945 N MET B 33 16.396 -4.568 4.430 1.00 11.32 N ATOM 946 CA MET B 33 15.886 -5.705 3.683 1.00 54.22 C ATOM 947 C MET B 33 17.019 -6.650 3.280 1.00 25.45 C ATOM 948 O MET B 33 18.154 -6.217 3.086 1.00 21.42 O ATOM 949 CB MET B 33 15.165 -5.208 2.427 1.00 43.53 C ATOM 950 CG MET B 33 13.989 -6.120 2.073 1.00 41.10 C ATOM 951 SD MET B 33 12.485 -5.164 1.969 1.00 2.55 S ATOM 952 CE MET B 33 12.527 -4.708 0.243 1.00 10.21 C ATOM 0 H MET B 33 16.010 -3.666 4.151 1.00 11.32 H new ATOM 0 HA MET B 33 15.191 -6.252 4.320 1.00 54.22 H new ATOM 0 HB2 MET B 33 14.806 -4.191 2.588 1.00 43.53 H new ATOM 0 HB3 MET B 33 15.865 -5.171 1.592 1.00 43.53 H new ATOM 0 HG2 MET B 33 14.179 -6.619 1.123 1.00 41.10 H new ATOM 0 HG3 MET B 33 13.883 -6.900 2.827 1.00 41.10 H new ATOM 0 HE1 MET B 33 11.588 -4.226 -0.029 1.00 10.21 H new ATOM 0 HE2 MET B 33 13.353 -4.018 0.069 1.00 10.21 H new ATOM 0 HE3 MET B 33 12.666 -5.601 -0.366 1.00 10.21 H new ATOM 962 N VAL B 34 16.672 -7.924 3.167 1.00 20.13 N ATOM 963 CA VAL B 34 17.646 -8.934 2.792 1.00 22.33 C ATOM 964 C VAL B 34 17.547 -9.199 1.289 1.00 43.45 C ATOM 965 O VAL B 34 16.522 -8.918 0.672 1.00 51.12 O ATOM 966 CB VAL B 34 17.443 -10.196 3.636 1.00 72.05 C ATOM 967 CG1 VAL B 34 16.929 -9.844 5.033 1.00 11.22 C ATOM 968 CG2 VAL B 34 16.501 -11.176 2.936 1.00 74.14 C ATOM 0 H VAL B 34 15.730 -8.279 3.329 1.00 20.13 H new ATOM 0 HA VAL B 34 18.658 -8.582 2.994 1.00 22.33 H new ATOM 0 HB VAL B 34 18.411 -10.684 3.749 1.00 72.05 H new ATOM 0 HG11 VAL B 34 16.793 -10.758 5.612 1.00 11.22 H new ATOM 0 HG12 VAL B 34 17.651 -9.200 5.535 1.00 11.22 H new ATOM 0 HG13 VAL B 34 15.975 -9.323 4.949 1.00 11.22 H new ATOM 0 HG21 VAL B 34 16.373 -12.064 3.556 1.00 74.14 H new ATOM 0 HG22 VAL B 34 15.533 -10.701 2.779 1.00 74.14 H new ATOM 0 HG23 VAL B 34 16.924 -11.463 1.974 1.00 74.14 H new ATOM 978 N LYS B 35 18.629 -9.734 0.742 1.00 31.41 N ATOM 979 CA LYS B 35 18.678 -10.039 -0.677 1.00 54.43 C ATOM 980 C LYS B 35 18.259 -11.494 -0.897 1.00 62.02 C ATOM 981 O LYS B 35 18.437 -12.335 -0.017 1.00 43.10 O ATOM 982 CB LYS B 35 20.055 -9.702 -1.251 1.00 20.52 C ATOM 983 CG LYS B 35 19.943 -9.212 -2.697 1.00 13.55 C ATOM 984 CD LYS B 35 20.241 -10.342 -3.683 1.00 40.31 C ATOM 985 CE LYS B 35 19.659 -10.031 -5.064 1.00 4.50 C ATOM 986 NZ LYS B 35 18.380 -10.748 -5.261 1.00 11.21 N ATOM 0 H LYS B 35 19.479 -9.964 1.257 1.00 31.41 H new ATOM 0 HA LYS B 35 17.970 -9.417 -1.224 1.00 54.43 H new ATOM 0 HB2 LYS B 35 20.530 -8.935 -0.639 1.00 20.52 H new ATOM 0 HB3 LYS B 35 20.695 -10.583 -1.211 1.00 20.52 H new ATOM 0 HG2 LYS B 35 18.941 -8.823 -2.876 1.00 13.55 H new ATOM 0 HG3 LYS B 35 20.638 -8.389 -2.861 1.00 13.55 H new ATOM 0 HD2 LYS B 35 21.319 -10.486 -3.762 1.00 40.31 H new ATOM 0 HD3 LYS B 35 19.821 -11.276 -3.309 1.00 40.31 H new ATOM 0 HE2 LYS B 35 19.500 -8.957 -5.165 1.00 4.50 H new ATOM 0 HE3 LYS B 35 20.369 -10.322 -5.838 1.00 4.50 H new ATOM 0 HZ1 LYS B 35 18.025 -10.566 -6.221 1.00 11.21 H new ATOM 0 HZ2 LYS B 35 18.532 -11.769 -5.135 1.00 11.21 H new ATOM 0 HZ3 LYS B 35 17.684 -10.413 -4.565 1.00 11.21 H new ATOM 999 N GLN B 36 17.711 -11.748 -2.076 1.00 13.32 N ATOM 1000 CA GLN B 36 17.266 -13.087 -2.423 1.00 54.40 C ATOM 1001 C GLN B 36 18.098 -13.640 -3.581 1.00 13.43 C ATOM 1002 O GLN B 36 19.296 -13.372 -3.673 1.00 33.13 O ATOM 1003 CB GLN B 36 15.774 -13.097 -2.766 1.00 24.14 C ATOM 1004 CG GLN B 36 14.953 -12.432 -1.659 1.00 52.31 C ATOM 1005 CD GLN B 36 14.777 -13.373 -0.465 1.00 54.33 C ATOM 1006 OE1 GLN B 36 13.883 -14.202 -0.423 1.00 31.44 O ATOM 1007 NE2 GLN B 36 15.676 -13.198 0.498 1.00 4.25 N ATOM 0 H GLN B 36 17.565 -11.048 -2.804 1.00 13.32 H new ATOM 0 HA GLN B 36 17.411 -13.733 -1.557 1.00 54.40 H new ATOM 0 HB2 GLN B 36 15.610 -12.575 -3.709 1.00 24.14 H new ATOM 0 HB3 GLN B 36 15.436 -14.124 -2.907 1.00 24.14 H new ATOM 0 HG2 GLN B 36 15.448 -11.516 -1.335 1.00 52.31 H new ATOM 0 HG3 GLN B 36 13.976 -12.146 -2.048 1.00 52.31 H new ATOM 0 HE21 GLN B 36 16.398 -12.485 0.398 1.00 4.25 H new ATOM 0 HE22 GLN B 36 15.644 -13.777 1.337 1.00 4.25 H new