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 173:sc= -0.31 USER MOD Set 1.2: B 12 CYS SG : rot -28:sc= 0.622 USER MOD Set 1.3: B 14 GLN : amide:sc= 0.0535 K(o=-3.8,f=-5.1) USER MOD Set 1.4: B 28 CYS SG : rot -121:sc= -2.88 USER MOD Set 1.5: B 29 CYS SG : rot 170:sc= -1.27! USER MOD Set 2.1: A 8 LYS NZ :NH3+ 158:sc= -4.05! (180deg=-0.103) USER MOD Set 2.2: A 36 GLN : amide:sc= -5.81! C(o=-9.9!,f=-19!) USER MOD Set 3.1: A 7 TYR OH : rot 180:sc= 0.827 USER MOD Set 3.2: A 35 LYS NZ :NH3+ -157:sc= 0.956 (180deg=0) USER MOD Set 4.1: A 9 CYS SG : rot 153:sc= -1.01 USER MOD Set 4.2: A 12 CYS SG : rot -42:sc= 0.542 USER MOD Set 4.3: A 14 GLN : amide:sc= -0.0644 K(o=-5.5,f=-7.1) USER MOD Set 4.4: A 28 CYS SG : rot -170:sc= -3.58 USER MOD Set 4.5: A 29 CYS SG : rot 130:sc= -1.43 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 -134:sc= -2.03 (180deg=-9.99!) USER MOD Single : B 1 ALA N :NH3+ -109:sc= 0.128 (180deg=0) USER MOD Single : B 2 ASN : amide:sc= -0.49 K(o=-0.49,f=-2) USER MOD Single : B 7 TYR OH : rot 122:sc= -1.94! USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 17 LYS NZ :NH3+ -134:sc= -1.29 (180deg=-4.28!) USER MOD Single : B 25 THR OG1 : rot -147:sc= 0.897 USER MOD Single : B 33 MET CE :methyl -137:sc= -3.72 (180deg=-11.7!) USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 36 GLN : amide:sc= -2.67! C(o=-2.7!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 0.972 -4.141 -4.327 1.00 70.21 N ATOM 26 CA GLU A 3 1.759 -4.840 -5.328 1.00 44.04 C ATOM 27 C GLU A 3 1.657 -4.127 -6.678 1.00 13.33 C ATOM 28 O GLU A 3 0.705 -3.387 -6.922 1.00 74.34 O ATOM 29 CB GLU A 3 1.325 -6.302 -5.447 1.00 33.11 C ATOM 30 CG GLU A 3 1.541 -7.047 -4.128 1.00 15.01 C ATOM 31 CD GLU A 3 0.800 -8.386 -4.127 1.00 12.33 C ATOM 32 OE1 GLU A 3 1.255 -9.347 -4.763 1.00 45.04 O ATOM 33 OE2 GLU A 3 -0.286 -8.407 -3.430 1.00 51.31 O ATOM 0 HA GLU A 3 2.802 -4.830 -5.011 1.00 44.04 H new ATOM 0 HB2 GLU A 3 0.273 -6.351 -5.729 1.00 33.11 H new ATOM 0 HB3 GLU A 3 1.891 -6.790 -6.241 1.00 33.11 H new ATOM 0 HG2 GLU A 3 2.606 -7.217 -3.972 1.00 15.01 H new ATOM 0 HG3 GLU A 3 1.191 -6.433 -3.298 1.00 15.01 H new ATOM 40 N GLY A 4 2.650 -4.373 -7.519 1.00 4.12 N ATOM 41 CA GLY A 4 2.683 -3.763 -8.838 1.00 23.24 C ATOM 42 C GLY A 4 2.927 -2.256 -8.739 1.00 2.01 C ATOM 43 O GLY A 4 2.406 -1.485 -9.543 1.00 35.44 O ATOM 0 H GLY A 4 3.438 -4.987 -7.313 1.00 4.12 H new ATOM 0 HA2 GLY A 4 3.469 -4.224 -9.436 1.00 23.24 H new ATOM 0 HA3 GLY A 4 1.740 -3.949 -9.353 1.00 23.24 H new ATOM 47 N ASP A 5 3.720 -1.881 -7.746 1.00 53.01 N ATOM 48 CA ASP A 5 4.038 -0.480 -7.531 1.00 5.30 C ATOM 49 C ASP A 5 5.537 -0.264 -7.747 1.00 65.14 C ATOM 50 O ASP A 5 6.293 -1.225 -7.884 1.00 42.54 O ATOM 51 CB ASP A 5 3.701 -0.050 -6.102 1.00 73.32 C ATOM 52 CG ASP A 5 2.326 0.598 -5.930 1.00 41.22 C ATOM 53 OD1 ASP A 5 1.331 -0.117 -6.334 1.00 3.11 O ATOM 54 OD2 ASP A 5 2.211 1.729 -5.434 1.00 24.30 O ATOM 0 H ASP A 5 4.152 -2.523 -7.081 1.00 53.01 H new ATOM 0 HA ASP A 5 3.449 0.110 -8.233 1.00 5.30 H new ATOM 0 HB2 ASP A 5 3.758 -0.924 -5.453 1.00 73.32 H new ATOM 0 HB3 ASP A 5 4.462 0.652 -5.761 1.00 73.32 H new ATOM 59 N VAL A 6 5.923 1.003 -7.772 1.00 51.33 N ATOM 60 CA VAL A 6 7.318 1.358 -7.971 1.00 61.00 C ATOM 61 C VAL A 6 7.743 2.361 -6.896 1.00 14.33 C ATOM 62 O VAL A 6 6.942 3.189 -6.464 1.00 53.11 O ATOM 63 CB VAL A 6 7.529 1.881 -9.393 1.00 54.21 C ATOM 64 CG1 VAL A 6 8.781 2.756 -9.475 1.00 53.31 C ATOM 65 CG2 VAL A 6 7.598 0.728 -10.397 1.00 1.14 C ATOM 0 H VAL A 6 5.293 1.797 -7.658 1.00 51.33 H new ATOM 0 HA VAL A 6 7.954 0.479 -7.866 1.00 61.00 H new ATOM 0 HB VAL A 6 6.670 2.500 -9.653 1.00 54.21 H new ATOM 0 HG11 VAL A 6 8.908 3.115 -10.496 1.00 53.31 H new ATOM 0 HG12 VAL A 6 8.675 3.607 -8.802 1.00 53.31 H new ATOM 0 HG13 VAL A 6 9.654 2.171 -9.185 1.00 53.31 H new ATOM 0 HG21 VAL A 6 7.748 1.127 -11.400 1.00 1.14 H new ATOM 0 HG22 VAL A 6 8.429 0.071 -10.140 1.00 1.14 H new ATOM 0 HG23 VAL A 6 6.666 0.163 -10.367 1.00 1.14 H new ATOM 75 N TYR A 7 9.000 2.253 -6.495 1.00 43.21 N ATOM 76 CA TYR A 7 9.541 3.141 -5.479 1.00 75.11 C ATOM 77 C TYR A 7 10.904 3.693 -5.901 1.00 32.20 C ATOM 78 O TYR A 7 11.832 2.929 -6.163 1.00 41.33 O ATOM 79 CB TYR A 7 9.716 2.285 -4.223 1.00 3.54 C ATOM 80 CG TYR A 7 8.518 2.321 -3.272 1.00 65.22 C ATOM 81 CD1 TYR A 7 8.361 3.378 -2.400 1.00 1.53 C ATOM 82 CD2 TYR A 7 7.595 1.296 -3.288 1.00 21.42 C ATOM 83 CE1 TYR A 7 7.232 3.412 -1.505 1.00 44.24 C ATOM 84 CE2 TYR A 7 6.466 1.329 -2.393 1.00 44.45 C ATOM 85 CZ TYR A 7 6.341 2.386 -1.547 1.00 60.10 C ATOM 86 OH TYR A 7 5.276 2.418 -0.702 1.00 33.41 O ATOM 0 H TYR A 7 9.661 1.564 -6.855 1.00 43.21 H new ATOM 0 HA TYR A 7 8.877 3.990 -5.318 1.00 75.11 H new ATOM 0 HB2 TYR A 7 9.898 1.253 -4.522 1.00 3.54 H new ATOM 0 HB3 TYR A 7 10.603 2.623 -3.687 1.00 3.54 H new ATOM 0 HD1 TYR A 7 9.084 4.180 -2.388 1.00 1.53 H new ATOM 0 HD2 TYR A 7 7.718 0.469 -3.971 1.00 21.42 H new ATOM 0 HE1 TYR A 7 7.097 4.233 -0.817 1.00 44.24 H new ATOM 0 HE2 TYR A 7 5.736 0.533 -2.394 1.00 44.45 H new ATOM 0 HH TYR A 7 4.723 1.622 -0.843 1.00 33.41 H new ATOM 96 N LYS A 8 10.981 5.014 -5.954 1.00 4.21 N ATOM 97 CA LYS A 8 12.215 5.676 -6.340 1.00 63.11 C ATOM 98 C LYS A 8 12.732 6.509 -5.164 1.00 54.42 C ATOM 99 O LYS A 8 11.978 7.271 -4.561 1.00 13.12 O ATOM 100 CB LYS A 8 12.011 6.485 -7.623 1.00 63.31 C ATOM 101 CG LYS A 8 13.184 7.437 -7.865 1.00 20.33 C ATOM 102 CD LYS A 8 12.931 8.796 -7.212 1.00 11.52 C ATOM 103 CE LYS A 8 12.404 9.806 -8.234 1.00 11.32 C ATOM 104 NZ LYS A 8 10.983 9.536 -8.543 1.00 55.31 N ATOM 0 H LYS A 8 10.209 5.644 -5.736 1.00 4.21 H new ATOM 0 HA LYS A 8 12.985 4.940 -6.573 1.00 63.11 H new ATOM 0 HB2 LYS A 8 11.907 5.808 -8.471 1.00 63.31 H new ATOM 0 HB3 LYS A 8 11.084 7.055 -7.554 1.00 63.31 H new ATOM 0 HG2 LYS A 8 14.099 7.002 -7.464 1.00 20.33 H new ATOM 0 HG3 LYS A 8 13.336 7.567 -8.936 1.00 20.33 H new ATOM 0 HD2 LYS A 8 12.212 8.685 -6.401 1.00 11.52 H new ATOM 0 HD3 LYS A 8 13.855 9.169 -6.770 1.00 11.52 H new ATOM 0 HE2 LYS A 8 12.511 10.818 -7.843 1.00 11.32 H new ATOM 0 HE3 LYS A 8 12.997 9.752 -9.147 1.00 11.32 H new ATOM 0 HZ1 LYS A 8 10.540 10.398 -8.919 1.00 55.31 H new ATOM 0 HZ2 LYS A 8 10.920 8.777 -9.251 1.00 55.31 H new ATOM 0 HZ3 LYS A 8 10.489 9.243 -7.676 1.00 55.31 H new ATOM 117 N CYS A 9 14.013 6.335 -4.875 1.00 52.23 N ATOM 118 CA CYS A 9 14.637 7.061 -3.783 1.00 5.21 C ATOM 119 C CYS A 9 14.924 8.488 -4.255 1.00 61.31 C ATOM 120 O CYS A 9 15.449 8.689 -5.349 1.00 2.44 O ATOM 121 CB CYS A 9 15.904 6.359 -3.289 1.00 40.13 C ATOM 122 SG CYS A 9 16.729 7.172 -1.870 1.00 63.14 S ATOM 0 H CYS A 9 14.635 5.702 -5.378 1.00 52.23 H new ATOM 0 HA CYS A 9 13.959 7.091 -2.930 1.00 5.21 H new ATOM 0 HB2 CYS A 9 15.650 5.337 -3.007 1.00 40.13 H new ATOM 0 HB3 CYS A 9 16.612 6.295 -4.115 1.00 40.13 H new ATOM 0 HG CYS A 9 17.381 6.284 -1.180 1.00 63.14 H new ATOM 127 N GLU A 10 14.565 9.440 -3.408 1.00 11.31 N ATOM 128 CA GLU A 10 14.776 10.843 -3.724 1.00 72.24 C ATOM 129 C GLU A 10 16.150 11.298 -3.230 1.00 21.33 C ATOM 130 O GLU A 10 16.333 12.463 -2.879 1.00 73.20 O ATOM 131 CB GLU A 10 13.665 11.712 -3.135 1.00 12.25 C ATOM 132 CG GLU A 10 12.527 11.905 -4.138 1.00 73.25 C ATOM 133 CD GLU A 10 12.593 13.292 -4.782 1.00 20.34 C ATOM 134 OE1 GLU A 10 12.073 14.264 -4.214 1.00 1.20 O ATOM 135 OE2 GLU A 10 13.212 13.339 -5.912 1.00 50.32 O ATOM 0 H GLU A 10 14.129 9.268 -2.502 1.00 11.31 H new ATOM 0 HA GLU A 10 14.745 10.959 -4.807 1.00 72.24 H new ATOM 0 HB2 GLU A 10 13.279 11.248 -2.227 1.00 12.25 H new ATOM 0 HB3 GLU A 10 14.071 12.683 -2.850 1.00 12.25 H new ATOM 0 HG2 GLU A 10 12.584 11.138 -4.911 1.00 73.25 H new ATOM 0 HG3 GLU A 10 11.568 11.779 -3.635 1.00 73.25 H new ATOM 142 N LEU A 11 17.081 10.356 -3.216 1.00 23.55 N ATOM 143 CA LEU A 11 18.433 10.645 -2.769 1.00 42.25 C ATOM 144 C LEU A 11 19.430 10.132 -3.810 1.00 65.22 C ATOM 145 O LEU A 11 20.171 10.915 -4.404 1.00 62.30 O ATOM 146 CB LEU A 11 18.665 10.082 -1.365 1.00 62.22 C ATOM 147 CG LEU A 11 18.764 11.112 -0.238 1.00 62.23 C ATOM 148 CD1 LEU A 11 17.761 10.803 0.875 1.00 31.43 C ATOM 149 CD2 LEU A 11 20.196 11.210 0.291 1.00 44.23 C ATOM 0 H LEU A 11 16.926 9.391 -3.507 1.00 23.55 H new ATOM 0 HA LEU A 11 18.585 11.721 -2.685 1.00 42.25 H new ATOM 0 HB2 LEU A 11 17.852 9.394 -1.132 1.00 62.22 H new ATOM 0 HB3 LEU A 11 19.584 9.496 -1.377 1.00 62.22 H new ATOM 0 HG LEU A 11 18.504 12.090 -0.644 1.00 62.23 H new ATOM 0 HD11 LEU A 11 17.852 11.550 1.664 1.00 31.43 H new ATOM 0 HD12 LEU A 11 16.749 10.824 0.469 1.00 31.43 H new ATOM 0 HD13 LEU A 11 17.966 9.814 1.286 1.00 31.43 H new ATOM 0 HD21 LEU A 11 20.239 11.949 1.091 1.00 44.23 H new ATOM 0 HD22 LEU A 11 20.509 10.240 0.676 1.00 44.23 H new ATOM 0 HD23 LEU A 11 20.863 11.511 -0.517 1.00 44.23 H new ATOM 161 N CYS A 12 19.416 8.821 -4.000 1.00 64.14 N ATOM 162 CA CYS A 12 20.310 8.195 -4.960 1.00 3.11 C ATOM 163 C CYS A 12 19.548 8.001 -6.272 1.00 11.52 C ATOM 164 O CYS A 12 20.076 8.276 -7.347 1.00 40.34 O ATOM 165 CB CYS A 12 20.877 6.876 -4.429 1.00 52.51 C ATOM 166 SG CYS A 12 19.623 5.699 -3.804 1.00 52.41 S ATOM 0 H CYS A 12 18.800 8.175 -3.506 1.00 64.14 H new ATOM 0 HA CYS A 12 21.171 8.841 -5.133 1.00 3.11 H new ATOM 0 HB2 CYS A 12 21.443 6.393 -5.226 1.00 52.51 H new ATOM 0 HB3 CYS A 12 21.581 7.096 -3.626 1.00 52.51 H new ATOM 0 HG CYS A 12 18.733 6.342 -3.109 1.00 52.41 H new ATOM 171 N GLY A 13 18.317 7.528 -6.139 1.00 44.24 N ATOM 172 CA GLY A 13 17.477 7.294 -7.301 1.00 12.13 C ATOM 173 C GLY A 13 17.171 5.804 -7.465 1.00 22.12 C ATOM 174 O GLY A 13 16.801 5.358 -8.550 1.00 75.41 O ATOM 0 H GLY A 13 17.882 7.301 -5.245 1.00 44.24 H new ATOM 0 HA2 GLY A 13 16.546 7.851 -7.199 1.00 12.13 H new ATOM 0 HA3 GLY A 13 17.975 7.667 -8.196 1.00 12.13 H new ATOM 178 N GLN A 14 17.337 5.074 -6.372 1.00 2.33 N ATOM 179 CA GLN A 14 17.083 3.643 -6.380 1.00 41.32 C ATOM 180 C GLN A 14 15.622 3.366 -6.738 1.00 2.13 C ATOM 181 O GLN A 14 14.715 3.746 -5.999 1.00 42.10 O ATOM 182 CB GLN A 14 17.448 3.014 -5.035 1.00 25.25 C ATOM 183 CG GLN A 14 17.074 1.531 -5.005 1.00 22.34 C ATOM 184 CD GLN A 14 18.274 0.670 -4.602 1.00 22.22 C ATOM 185 OE1 GLN A 14 18.668 -0.253 -5.294 1.00 63.21 O ATOM 186 NE2 GLN A 14 18.830 1.024 -3.447 1.00 10.53 N ATOM 0 H GLN A 14 17.645 5.447 -5.474 1.00 2.33 H new ATOM 0 HA GLN A 14 17.716 3.185 -7.140 1.00 41.32 H new ATOM 0 HB2 GLN A 14 18.517 3.127 -4.855 1.00 25.25 H new ATOM 0 HB3 GLN A 14 16.932 3.539 -4.232 1.00 25.25 H new ATOM 0 HG2 GLN A 14 16.256 1.373 -4.302 1.00 22.34 H new ATOM 0 HG3 GLN A 14 16.714 1.223 -5.987 1.00 22.34 H new ATOM 0 HE21 GLN A 14 18.450 1.808 -2.917 1.00 10.53 H new ATOM 0 HE22 GLN A 14 19.637 0.512 -3.091 1.00 10.53 H new ATOM 195 N VAL A 15 15.438 2.705 -7.872 1.00 13.45 N ATOM 196 CA VAL A 15 14.102 2.372 -8.336 1.00 1.41 C ATOM 197 C VAL A 15 13.865 0.872 -8.157 1.00 74.45 C ATOM 198 O VAL A 15 14.572 0.053 -8.743 1.00 71.10 O ATOM 199 CB VAL A 15 13.919 2.839 -9.782 1.00 62.33 C ATOM 200 CG1 VAL A 15 12.447 2.779 -10.195 1.00 60.23 C ATOM 201 CG2 VAL A 15 14.488 4.245 -9.980 1.00 52.42 C ATOM 0 H VAL A 15 16.192 2.391 -8.483 1.00 13.45 H new ATOM 0 HA VAL A 15 13.350 2.893 -7.743 1.00 1.41 H new ATOM 0 HB VAL A 15 14.476 2.159 -10.427 1.00 62.33 H new ATOM 0 HG11 VAL A 15 12.344 3.116 -11.227 1.00 60.23 H new ATOM 0 HG12 VAL A 15 12.087 1.754 -10.111 1.00 60.23 H new ATOM 0 HG13 VAL A 15 11.859 3.425 -9.542 1.00 60.23 H new ATOM 0 HG21 VAL A 15 14.345 4.553 -11.016 1.00 52.42 H new ATOM 0 HG22 VAL A 15 13.972 4.942 -9.320 1.00 52.42 H new ATOM 0 HG23 VAL A 15 15.553 4.243 -9.746 1.00 52.42 H new ATOM 211 N VAL A 16 12.865 0.555 -7.346 1.00 41.15 N ATOM 212 CA VAL A 16 12.525 -0.833 -7.084 1.00 1.11 C ATOM 213 C VAL A 16 11.021 -1.029 -7.277 1.00 72.44 C ATOM 214 O VAL A 16 10.222 -0.199 -6.849 1.00 13.25 O ATOM 215 CB VAL A 16 13.006 -1.234 -5.687 1.00 60.44 C ATOM 216 CG1 VAL A 16 14.272 -0.466 -5.302 1.00 40.12 C ATOM 217 CG2 VAL A 16 11.902 -1.029 -4.647 1.00 45.12 C ATOM 0 H VAL A 16 12.280 1.236 -6.862 1.00 41.15 H new ATOM 0 HA VAL A 16 13.032 -1.491 -7.790 1.00 1.11 H new ATOM 0 HB VAL A 16 13.252 -2.296 -5.709 1.00 60.44 H new ATOM 0 HG11 VAL A 16 14.593 -0.769 -4.305 1.00 40.12 H new ATOM 0 HG12 VAL A 16 15.063 -0.685 -6.020 1.00 40.12 H new ATOM 0 HG13 VAL A 16 14.064 0.604 -5.306 1.00 40.12 H new ATOM 0 HG21 VAL A 16 12.270 -1.321 -3.663 1.00 45.12 H new ATOM 0 HG22 VAL A 16 11.611 0.021 -4.628 1.00 45.12 H new ATOM 0 HG23 VAL A 16 11.038 -1.641 -4.908 1.00 45.12 H new ATOM 227 N LYS A 17 10.680 -2.135 -7.923 1.00 54.53 N ATOM 228 CA LYS A 17 9.285 -2.451 -8.180 1.00 34.22 C ATOM 229 C LYS A 17 8.781 -3.420 -7.108 1.00 23.11 C ATOM 230 O LYS A 17 9.258 -4.550 -7.014 1.00 20.45 O ATOM 231 CB LYS A 17 9.106 -2.970 -9.609 1.00 10.22 C ATOM 232 CG LYS A 17 7.661 -3.409 -9.856 1.00 4.42 C ATOM 233 CD LYS A 17 7.477 -4.894 -9.539 1.00 11.40 C ATOM 234 CE LYS A 17 6.356 -5.500 -10.385 1.00 3.01 C ATOM 235 NZ LYS A 17 6.850 -6.678 -11.132 1.00 53.21 N ATOM 0 H LYS A 17 11.345 -2.823 -8.276 1.00 54.53 H new ATOM 0 HA LYS A 17 8.673 -1.552 -8.113 1.00 34.22 H new ATOM 0 HB2 LYS A 17 9.379 -2.190 -10.320 1.00 10.22 H new ATOM 0 HB3 LYS A 17 9.779 -3.809 -9.782 1.00 10.22 H new ATOM 0 HG2 LYS A 17 6.986 -2.816 -9.239 1.00 4.42 H new ATOM 0 HG3 LYS A 17 7.392 -3.219 -10.895 1.00 4.42 H new ATOM 0 HD2 LYS A 17 8.409 -5.428 -9.727 1.00 11.40 H new ATOM 0 HD3 LYS A 17 7.247 -5.018 -8.481 1.00 11.40 H new ATOM 0 HE2 LYS A 17 5.525 -5.791 -9.743 1.00 3.01 H new ATOM 0 HE3 LYS A 17 5.974 -4.754 -11.082 1.00 3.01 H new ATOM 0 HZ1 LYS A 17 6.077 -7.077 -11.701 1.00 53.21 H new ATOM 0 HZ2 LYS A 17 7.628 -6.390 -11.759 1.00 53.21 H new ATOM 0 HZ3 LYS A 17 7.193 -7.395 -10.462 1.00 53.21 H new ATOM 248 N VAL A 18 7.824 -2.942 -6.326 1.00 1.10 N ATOM 249 CA VAL A 18 7.251 -3.751 -5.264 1.00 64.23 C ATOM 250 C VAL A 18 6.510 -4.941 -5.879 1.00 13.21 C ATOM 251 O VAL A 18 5.547 -4.760 -6.622 1.00 10.35 O ATOM 252 CB VAL A 18 6.358 -2.887 -4.371 1.00 42.04 C ATOM 253 CG1 VAL A 18 5.477 -3.756 -3.471 1.00 2.31 C ATOM 254 CG2 VAL A 18 7.193 -1.908 -3.543 1.00 62.33 C ATOM 0 H VAL A 18 7.431 -2.004 -6.407 1.00 1.10 H new ATOM 0 HA VAL A 18 8.036 -4.152 -4.623 1.00 64.23 H new ATOM 0 HB VAL A 18 5.702 -2.303 -5.017 1.00 42.04 H new ATOM 0 HG11 VAL A 18 4.852 -3.117 -2.847 1.00 2.31 H new ATOM 0 HG12 VAL A 18 4.843 -4.392 -4.088 1.00 2.31 H new ATOM 0 HG13 VAL A 18 6.108 -4.379 -2.836 1.00 2.31 H new ATOM 0 HG21 VAL A 18 6.534 -1.306 -2.917 1.00 62.33 H new ATOM 0 HG22 VAL A 18 7.885 -2.464 -2.911 1.00 62.33 H new ATOM 0 HG23 VAL A 18 7.756 -1.255 -4.210 1.00 62.33 H new ATOM 264 N LEU A 19 6.988 -6.130 -5.545 1.00 30.40 N ATOM 265 CA LEU A 19 6.382 -7.350 -6.055 1.00 5.01 C ATOM 266 C LEU A 19 5.323 -7.839 -5.067 1.00 32.11 C ATOM 267 O LEU A 19 4.145 -7.929 -5.408 1.00 32.11 O ATOM 268 CB LEU A 19 7.458 -8.391 -6.369 1.00 51.23 C ATOM 269 CG LEU A 19 7.039 -9.855 -6.220 1.00 42.25 C ATOM 270 CD1 LEU A 19 5.775 -10.148 -7.030 1.00 20.24 C ATOM 271 CD2 LEU A 19 8.188 -10.795 -6.591 1.00 0.21 C ATOM 0 H LEU A 19 7.787 -6.276 -4.928 1.00 30.40 H new ATOM 0 HA LEU A 19 5.872 -7.157 -6.999 1.00 5.01 H new ATOM 0 HB2 LEU A 19 7.800 -8.234 -7.392 1.00 51.23 H new ATOM 0 HB3 LEU A 19 8.312 -8.210 -5.716 1.00 51.23 H new ATOM 0 HG LEU A 19 6.800 -10.037 -5.172 1.00 42.25 H new ATOM 0 HD11 LEU A 19 5.499 -11.195 -6.907 1.00 20.24 H new ATOM 0 HD12 LEU A 19 4.962 -9.514 -6.677 1.00 20.24 H new ATOM 0 HD13 LEU A 19 5.963 -9.944 -8.084 1.00 20.24 H new ATOM 0 HD21 LEU A 19 7.863 -11.829 -6.476 1.00 0.21 H new ATOM 0 HD22 LEU A 19 8.482 -10.620 -7.626 1.00 0.21 H new ATOM 0 HD23 LEU A 19 9.038 -10.607 -5.935 1.00 0.21 H new ATOM 283 N GLU A 20 5.780 -8.144 -3.861 1.00 13.24 N ATOM 284 CA GLU A 20 4.885 -8.623 -2.820 1.00 0.51 C ATOM 285 C GLU A 20 4.968 -7.716 -1.591 1.00 42.52 C ATOM 286 O GLU A 20 5.802 -7.929 -0.712 1.00 32.32 O ATOM 287 CB GLU A 20 5.199 -10.074 -2.453 1.00 12.42 C ATOM 288 CG GLU A 20 4.439 -11.045 -3.359 1.00 43.20 C ATOM 289 CD GLU A 20 4.079 -12.328 -2.607 1.00 22.40 C ATOM 290 OE1 GLU A 20 3.397 -12.271 -1.573 1.00 42.34 O ATOM 291 OE2 GLU A 20 4.535 -13.415 -3.135 1.00 12.44 O ATOM 0 H GLU A 20 6.758 -8.069 -3.581 1.00 13.24 H new ATOM 0 HA GLU A 20 3.865 -8.592 -3.202 1.00 0.51 H new ATOM 0 HB2 GLU A 20 6.271 -10.252 -2.541 1.00 12.42 H new ATOM 0 HB3 GLU A 20 4.931 -10.256 -1.412 1.00 12.42 H new ATOM 0 HG2 GLU A 20 3.531 -10.569 -3.728 1.00 43.20 H new ATOM 0 HG3 GLU A 20 5.048 -11.288 -4.230 1.00 43.20 H new ATOM 298 N GLU A 21 4.092 -6.722 -1.568 1.00 54.51 N ATOM 299 CA GLU A 21 4.055 -5.781 -0.461 1.00 32.01 C ATOM 300 C GLU A 21 3.645 -6.495 0.829 1.00 44.13 C ATOM 301 O GLU A 21 2.994 -7.537 0.785 1.00 31.41 O ATOM 302 CB GLU A 21 3.114 -4.614 -0.764 1.00 1.35 C ATOM 303 CG GLU A 21 3.256 -3.509 0.285 1.00 14.12 C ATOM 304 CD GLU A 21 2.167 -3.626 1.354 1.00 14.54 C ATOM 305 OE1 GLU A 21 1.151 -4.301 1.133 1.00 14.13 O ATOM 306 OE2 GLU A 21 2.405 -2.984 2.447 1.00 53.14 O ATOM 0 H GLU A 21 3.402 -6.548 -2.299 1.00 54.51 H new ATOM 0 HA GLU A 21 5.056 -5.371 -0.325 1.00 32.01 H new ATOM 0 HB2 GLU A 21 3.334 -4.212 -1.753 1.00 1.35 H new ATOM 0 HB3 GLU A 21 2.084 -4.969 -0.786 1.00 1.35 H new ATOM 0 HG2 GLU A 21 4.238 -3.571 0.753 1.00 14.12 H new ATOM 0 HG3 GLU A 21 3.194 -2.534 -0.198 1.00 14.12 H new ATOM 313 N GLY A 22 4.044 -5.906 1.946 1.00 3.00 N ATOM 314 CA GLY A 22 3.726 -6.473 3.245 1.00 23.24 C ATOM 315 C GLY A 22 3.111 -5.419 4.168 1.00 71.31 C ATOM 316 O GLY A 22 1.909 -5.165 4.111 1.00 3.14 O ATOM 0 H GLY A 22 4.585 -5.042 1.978 1.00 3.00 H new ATOM 0 HA2 GLY A 22 3.031 -7.304 3.123 1.00 23.24 H new ATOM 0 HA3 GLY A 22 4.630 -6.877 3.700 1.00 23.24 H new ATOM 320 N GLY A 23 3.963 -4.834 4.997 1.00 4.23 N ATOM 321 CA GLY A 23 3.519 -3.813 5.930 1.00 33.21 C ATOM 322 C GLY A 23 4.705 -3.018 6.480 1.00 73.21 C ATOM 323 O GLY A 23 4.886 -2.926 7.693 1.00 1.24 O ATOM 0 H GLY A 23 4.959 -5.048 5.042 1.00 4.23 H new ATOM 0 HA2 GLY A 23 2.824 -3.137 5.431 1.00 33.21 H new ATOM 0 HA3 GLY A 23 2.976 -4.279 6.753 1.00 33.21 H new ATOM 327 N GLY A 24 5.482 -2.465 5.561 1.00 4.42 N ATOM 328 CA GLY A 24 6.645 -1.681 5.939 1.00 44.54 C ATOM 329 C GLY A 24 7.039 -0.711 4.822 1.00 20.22 C ATOM 330 O GLY A 24 6.417 -0.694 3.762 1.00 73.01 O ATOM 0 H GLY A 24 5.329 -2.544 4.556 1.00 4.42 H new ATOM 0 HA2 GLY A 24 6.432 -1.124 6.851 1.00 44.54 H new ATOM 0 HA3 GLY A 24 7.480 -2.346 6.160 1.00 44.54 H new ATOM 334 N THR A 25 8.072 0.072 5.099 1.00 34.11 N ATOM 335 CA THR A 25 8.556 1.042 4.131 1.00 22.21 C ATOM 336 C THR A 25 9.984 0.699 3.701 1.00 32.54 C ATOM 337 O THR A 25 10.610 -0.194 4.270 1.00 34.31 O ATOM 338 CB THR A 25 8.426 2.434 4.751 1.00 33.42 C ATOM 339 OG1 THR A 25 8.089 3.274 3.651 1.00 34.32 O ATOM 340 CG2 THR A 25 9.767 2.984 5.243 1.00 74.02 C ATOM 0 H THR A 25 8.587 0.054 5.979 1.00 34.11 H new ATOM 0 HA THR A 25 7.961 1.021 3.218 1.00 22.21 H new ATOM 0 HB THR A 25 7.722 2.396 5.583 1.00 33.42 H new ATOM 0 HG1 THR A 25 7.984 4.197 3.964 1.00 34.32 H new ATOM 0 HG21 THR A 25 9.618 3.974 5.674 1.00 74.02 H new ATOM 0 HG22 THR A 25 10.178 2.317 6.000 1.00 74.02 H new ATOM 0 HG23 THR A 25 10.461 3.054 4.405 1.00 74.02 H new ATOM 348 N LEU A 26 10.458 1.427 2.701 1.00 22.24 N ATOM 349 CA LEU A 26 11.800 1.211 2.188 1.00 1.34 C ATOM 350 C LEU A 26 12.649 2.456 2.454 1.00 2.21 C ATOM 351 O LEU A 26 12.906 3.242 1.543 1.00 22.03 O ATOM 352 CB LEU A 26 11.752 0.802 0.715 1.00 54.33 C ATOM 353 CG LEU A 26 10.608 -0.131 0.315 1.00 62.11 C ATOM 354 CD1 LEU A 26 10.292 -0.004 -1.177 1.00 0.41 C ATOM 355 CD2 LEU A 26 10.914 -1.576 0.715 1.00 41.33 C ATOM 0 H LEU A 26 9.936 2.168 2.232 1.00 22.24 H new ATOM 0 HA LEU A 26 12.278 0.381 2.709 1.00 1.34 H new ATOM 0 HB2 LEU A 26 11.686 1.706 0.109 1.00 54.33 H new ATOM 0 HB3 LEU A 26 12.695 0.317 0.462 1.00 54.33 H new ATOM 0 HG LEU A 26 9.714 0.172 0.860 1.00 62.11 H new ATOM 0 HD11 LEU A 26 9.475 -0.678 -1.435 1.00 0.41 H new ATOM 0 HD12 LEU A 26 10.000 1.022 -1.401 1.00 0.41 H new ATOM 0 HD13 LEU A 26 11.175 -0.265 -1.760 1.00 0.41 H new ATOM 0 HD21 LEU A 26 10.085 -2.219 0.419 1.00 41.33 H new ATOM 0 HD22 LEU A 26 11.825 -1.906 0.216 1.00 41.33 H new ATOM 0 HD23 LEU A 26 11.050 -1.633 1.795 1.00 41.33 H new ATOM 367 N VAL A 27 13.060 2.596 3.706 1.00 45.54 N ATOM 368 CA VAL A 27 13.875 3.733 4.103 1.00 63.15 C ATOM 369 C VAL A 27 15.267 3.597 3.484 1.00 4.32 C ATOM 370 O VAL A 27 16.069 2.774 3.925 1.00 53.51 O ATOM 371 CB VAL A 27 13.906 3.847 5.628 1.00 65.22 C ATOM 372 CG1 VAL A 27 14.858 4.959 6.075 1.00 10.11 C ATOM 373 CG2 VAL A 27 12.501 4.068 6.191 1.00 34.11 C ATOM 0 H VAL A 27 12.844 1.942 4.458 1.00 45.54 H new ATOM 0 HA VAL A 27 13.443 4.662 3.730 1.00 63.15 H new ATOM 0 HB VAL A 27 14.281 2.904 6.027 1.00 65.22 H new ATOM 0 HG11 VAL A 27 14.862 5.019 7.163 1.00 10.11 H new ATOM 0 HG12 VAL A 27 15.865 4.740 5.720 1.00 10.11 H new ATOM 0 HG13 VAL A 27 14.526 5.911 5.660 1.00 10.11 H new ATOM 0 HG21 VAL A 27 12.552 4.145 7.277 1.00 34.11 H new ATOM 0 HG22 VAL A 27 12.085 4.988 5.781 1.00 34.11 H new ATOM 0 HG23 VAL A 27 11.863 3.228 5.917 1.00 34.11 H new ATOM 383 N CYS A 28 15.514 4.417 2.472 1.00 1.44 N ATOM 384 CA CYS A 28 16.796 4.399 1.789 1.00 13.05 C ATOM 385 C CYS A 28 17.421 5.791 1.904 1.00 32.43 C ATOM 386 O CYS A 28 16.742 6.799 1.713 1.00 24.45 O ATOM 387 CB CYS A 28 16.654 3.956 0.332 1.00 71.14 C ATOM 388 SG CYS A 28 18.237 3.715 -0.555 1.00 33.22 S ATOM 0 H CYS A 28 14.847 5.098 2.109 1.00 1.44 H new ATOM 0 HA CYS A 28 17.452 3.667 2.260 1.00 13.05 H new ATOM 0 HB2 CYS A 28 16.092 3.022 0.304 1.00 71.14 H new ATOM 0 HB3 CYS A 28 16.063 4.700 -0.203 1.00 71.14 H new ATOM 0 HG CYS A 28 18.003 3.548 -1.823 1.00 33.22 H new ATOM 393 N CYS A 29 18.709 5.801 2.217 1.00 53.12 N ATOM 394 CA CYS A 29 19.434 7.053 2.359 1.00 34.23 C ATOM 395 C CYS A 29 18.867 7.801 3.568 1.00 41.13 C ATOM 396 O CYS A 29 19.007 9.019 3.671 1.00 70.54 O ATOM 397 CB CYS A 29 19.366 7.895 1.084 1.00 72.30 C ATOM 398 SG CYS A 29 20.500 7.362 -0.249 1.00 23.43 S ATOM 0 H CYS A 29 19.269 4.963 2.376 1.00 53.12 H new ATOM 0 HA CYS A 29 20.492 6.847 2.523 1.00 34.23 H new ATOM 0 HB2 CYS A 29 18.345 7.871 0.704 1.00 72.30 H new ATOM 0 HB3 CYS A 29 19.588 8.932 1.338 1.00 72.30 H new ATOM 0 HG CYS A 29 19.838 7.249 -1.362 1.00 23.43 H new ATOM 403 N GLY A 30 18.239 7.040 4.453 1.00 3.32 N ATOM 404 CA GLY A 30 17.651 7.617 5.650 1.00 21.42 C ATOM 405 C GLY A 30 16.346 8.346 5.323 1.00 1.43 C ATOM 406 O GLY A 30 15.867 9.154 6.118 1.00 34.23 O ATOM 0 H GLY A 30 18.125 6.030 4.365 1.00 3.32 H new ATOM 0 HA2 GLY A 30 17.459 6.831 6.381 1.00 21.42 H new ATOM 0 HA3 GLY A 30 18.355 8.312 6.107 1.00 21.42 H new ATOM 410 N GLU A 31 15.809 8.036 4.153 1.00 62.30 N ATOM 411 CA GLU A 31 14.569 8.652 3.712 1.00 51.14 C ATOM 412 C GLU A 31 13.637 7.598 3.111 1.00 12.23 C ATOM 413 O GLU A 31 14.055 6.799 2.275 1.00 70.52 O ATOM 414 CB GLU A 31 14.842 9.776 2.711 1.00 1.32 C ATOM 415 CG GLU A 31 13.810 10.897 2.851 1.00 70.25 C ATOM 416 CD GLU A 31 13.080 11.139 1.527 1.00 2.20 C ATOM 417 OE1 GLU A 31 12.296 10.285 1.086 1.00 22.23 O ATOM 418 OE2 GLU A 31 13.352 12.260 0.952 1.00 3.51 O ATOM 0 H GLU A 31 16.210 7.366 3.496 1.00 62.30 H new ATOM 0 HA GLU A 31 14.076 9.093 4.579 1.00 51.14 H new ATOM 0 HB2 GLU A 31 15.843 10.176 2.872 1.00 1.32 H new ATOM 0 HB3 GLU A 31 14.817 9.378 1.696 1.00 1.32 H new ATOM 0 HG2 GLU A 31 13.089 10.637 3.626 1.00 70.25 H new ATOM 0 HG3 GLU A 31 14.305 11.814 3.170 1.00 70.25 H new ATOM 425 N ASP A 32 12.391 7.630 3.562 1.00 51.02 N ATOM 426 CA ASP A 32 11.396 6.687 3.080 1.00 12.30 C ATOM 427 C ASP A 32 11.205 6.879 1.574 1.00 1.23 C ATOM 428 O ASP A 32 10.688 7.906 1.136 1.00 11.10 O ATOM 429 CB ASP A 32 10.046 6.916 3.761 1.00 14.22 C ATOM 430 CG ASP A 32 10.122 7.299 5.240 1.00 64.42 C ATOM 431 OD1 ASP A 32 10.304 8.475 5.587 1.00 44.55 O ATOM 432 OD2 ASP A 32 9.988 6.316 6.065 1.00 55.11 O ATOM 0 H ASP A 32 12.048 8.294 4.256 1.00 51.02 H new ATOM 0 HA ASP A 32 11.748 5.680 3.306 1.00 12.30 H new ATOM 0 HB2 ASP A 32 9.515 7.702 3.225 1.00 14.22 H new ATOM 0 HB3 ASP A 32 9.450 6.008 3.667 1.00 14.22 H new ATOM 437 N MET A 33 11.633 5.875 0.822 1.00 2.34 N ATOM 438 CA MET A 33 11.516 5.920 -0.625 1.00 12.25 C ATOM 439 C MET A 33 10.166 6.506 -1.047 1.00 43.24 C ATOM 440 O MET A 33 9.189 6.418 -0.306 1.00 52.24 O ATOM 441 CB MET A 33 11.660 4.508 -1.194 1.00 25.23 C ATOM 442 CG MET A 33 12.256 4.543 -2.603 1.00 14.15 C ATOM 443 SD MET A 33 13.057 2.990 -2.965 1.00 65.34 S ATOM 444 CE MET A 33 14.216 2.915 -1.609 1.00 73.03 C ATOM 0 H MET A 33 12.062 5.025 1.189 1.00 2.34 H new ATOM 0 HA MET A 33 12.307 6.560 -1.015 1.00 12.25 H new ATOM 0 HB2 MET A 33 12.297 3.912 -0.541 1.00 25.23 H new ATOM 0 HB3 MET A 33 10.685 4.021 -1.220 1.00 25.23 H new ATOM 0 HG2 MET A 33 11.471 4.736 -3.334 1.00 14.15 H new ATOM 0 HG3 MET A 33 12.974 5.359 -2.683 1.00 14.15 H new ATOM 0 HE1 MET A 33 15.198 2.629 -1.985 1.00 73.03 H new ATOM 0 HE2 MET A 33 14.281 3.893 -1.131 1.00 73.03 H new ATOM 0 HE3 MET A 33 13.877 2.177 -0.881 1.00 73.03 H new ATOM 454 N VAL A 34 10.157 7.089 -2.237 1.00 12.11 N ATOM 455 CA VAL A 34 8.944 7.688 -2.767 1.00 41.01 C ATOM 456 C VAL A 34 8.283 6.713 -3.743 1.00 31.32 C ATOM 457 O VAL A 34 8.923 5.778 -4.221 1.00 42.30 O ATOM 458 CB VAL A 34 9.264 9.044 -3.401 1.00 31.42 C ATOM 459 CG1 VAL A 34 10.313 9.799 -2.582 1.00 22.53 C ATOM 460 CG2 VAL A 34 9.718 8.876 -4.853 1.00 12.15 C ATOM 0 H VAL A 34 10.970 7.159 -2.849 1.00 12.11 H new ATOM 0 HA VAL A 34 8.231 7.879 -1.965 1.00 41.01 H new ATOM 0 HB VAL A 34 8.350 9.638 -3.402 1.00 31.42 H new ATOM 0 HG11 VAL A 34 10.522 10.759 -3.055 1.00 22.53 H new ATOM 0 HG12 VAL A 34 9.936 9.966 -1.573 1.00 22.53 H new ATOM 0 HG13 VAL A 34 11.230 9.211 -2.534 1.00 22.53 H new ATOM 0 HG21 VAL A 34 9.939 9.854 -5.281 1.00 12.15 H new ATOM 0 HG22 VAL A 34 10.613 8.255 -4.885 1.00 12.15 H new ATOM 0 HG23 VAL A 34 8.925 8.399 -5.429 1.00 12.15 H new ATOM 470 N LYS A 35 7.009 6.963 -4.008 1.00 1.24 N ATOM 471 CA LYS A 35 6.254 6.119 -4.917 1.00 63.50 C ATOM 472 C LYS A 35 6.303 6.720 -6.323 1.00 73.22 C ATOM 473 O LYS A 35 6.467 7.928 -6.481 1.00 5.31 O ATOM 474 CB LYS A 35 4.833 5.900 -4.391 1.00 3.13 C ATOM 475 CG LYS A 35 4.362 4.471 -4.665 1.00 71.00 C ATOM 476 CD LYS A 35 4.343 3.643 -3.378 1.00 2.51 C ATOM 477 CE LYS A 35 2.919 3.209 -3.025 1.00 1.23 C ATOM 478 NZ LYS A 35 2.693 3.311 -1.567 1.00 1.22 N ATOM 0 H LYS A 35 6.481 7.739 -3.608 1.00 1.24 H new ATOM 0 HA LYS A 35 6.703 5.128 -4.977 1.00 63.50 H new ATOM 0 HB2 LYS A 35 4.803 6.097 -3.319 1.00 3.13 H new ATOM 0 HB3 LYS A 35 4.153 6.608 -4.864 1.00 3.13 H new ATOM 0 HG2 LYS A 35 3.364 4.491 -5.103 1.00 71.00 H new ATOM 0 HG3 LYS A 35 5.021 4.001 -5.394 1.00 71.00 H new ATOM 0 HD2 LYS A 35 4.976 2.764 -3.498 1.00 2.51 H new ATOM 0 HD3 LYS A 35 4.762 4.228 -2.559 1.00 2.51 H new ATOM 0 HE2 LYS A 35 2.200 3.834 -3.555 1.00 1.23 H new ATOM 0 HE3 LYS A 35 2.753 2.183 -3.354 1.00 1.23 H new ATOM 0 HZ1 LYS A 35 1.916 2.678 -1.291 1.00 1.22 H new ATOM 0 HZ2 LYS A 35 3.559 3.037 -1.061 1.00 1.22 H new ATOM 0 HZ3 LYS A 35 2.445 4.291 -1.322 1.00 1.22 H new ATOM 491 N GLN A 36 6.157 5.848 -7.310 1.00 23.30 N ATOM 492 CA GLN A 36 6.184 6.277 -8.698 1.00 74.40 C ATOM 493 C GLN A 36 4.874 5.900 -9.395 1.00 22.22 C ATOM 494 O GLN A 36 4.874 5.541 -10.571 1.00 2.11 O ATOM 495 CB GLN A 36 7.386 5.683 -9.434 1.00 31.13 C ATOM 496 CG GLN A 36 8.687 5.984 -8.688 1.00 2.41 C ATOM 497 CD GLN A 36 9.111 7.441 -8.890 1.00 25.12 C ATOM 498 OE1 GLN A 36 9.777 7.793 -9.849 1.00 64.13 O ATOM 499 NE2 GLN A 36 8.688 8.264 -7.936 1.00 2.03 N ATOM 0 H GLN A 36 6.020 4.846 -7.176 1.00 23.30 H new ATOM 0 HA GLN A 36 6.287 7.362 -8.720 1.00 74.40 H new ATOM 0 HB2 GLN A 36 7.260 4.605 -9.533 1.00 31.13 H new ATOM 0 HB3 GLN A 36 7.438 6.092 -10.443 1.00 31.13 H new ATOM 0 HG2 GLN A 36 8.555 5.784 -7.625 1.00 2.41 H new ATOM 0 HG3 GLN A 36 9.475 5.320 -9.042 1.00 2.41 H new ATOM 0 HE21 GLN A 36 8.133 7.903 -7.160 1.00 2.03 H new ATOM 0 HE22 GLN A 36 8.918 9.257 -7.980 1.00 2.03 H new ATOM 509 N ALA B 1 23.924 -2.882 -3.916 1.00 3.32 N ATOM 510 CA ALA B 1 22.924 -3.625 -4.662 1.00 61.04 C ATOM 511 C ALA B 1 23.131 -3.387 -6.160 1.00 42.42 C ATOM 512 O ALA B 1 23.798 -2.431 -6.554 1.00 31.15 O ATOM 513 CB ALA B 1 21.527 -3.213 -4.194 1.00 70.44 C ATOM 0 H1 ALA B 1 24.611 -3.544 -3.501 1.00 3.32 H new ATOM 0 H2 ALA B 1 24.417 -2.226 -4.555 1.00 3.32 H new ATOM 0 H3 ALA B 1 23.461 -2.343 -3.157 1.00 3.32 H new ATOM 0 HA ALA B 1 23.026 -4.695 -4.480 1.00 61.04 H new ATOM 0 HB1 ALA B 1 20.776 -3.771 -4.754 1.00 70.44 H new ATOM 0 HB2 ALA B 1 21.421 -3.429 -3.131 1.00 70.44 H new ATOM 0 HB3 ALA B 1 21.387 -2.145 -4.363 1.00 70.44 H new ATOM 519 N ASN B 2 22.548 -4.273 -6.954 1.00 43.51 N ATOM 520 CA ASN B 2 22.660 -4.170 -8.399 1.00 22.50 C ATOM 521 C ASN B 2 21.297 -4.454 -9.033 1.00 45.12 C ATOM 522 O ASN B 2 20.504 -5.223 -8.492 1.00 45.11 O ATOM 523 CB ASN B 2 23.659 -5.193 -8.947 1.00 75.12 C ATOM 524 CG ASN B 2 24.980 -5.135 -8.179 1.00 65.15 C ATOM 525 OD1 ASN B 2 25.059 -5.446 -7.003 1.00 33.45 O ATOM 526 ND2 ASN B 2 26.011 -4.719 -8.908 1.00 43.35 N ATOM 0 H ASN B 2 21.997 -5.065 -6.624 1.00 43.51 H new ATOM 0 HA ASN B 2 23.003 -3.164 -8.641 1.00 22.50 H new ATOM 0 HB2 ASN B 2 23.236 -6.195 -8.874 1.00 75.12 H new ATOM 0 HB3 ASN B 2 23.840 -4.999 -10.004 1.00 75.12 H new ATOM 0 HD21 ASN B 2 26.937 -4.645 -8.486 1.00 43.35 H new ATOM 0 HD22 ASN B 2 25.876 -4.474 -9.889 1.00 43.35 H new ATOM 533 N GLU B 3 21.066 -3.817 -10.172 1.00 33.13 N ATOM 534 CA GLU B 3 19.812 -3.990 -10.886 1.00 23.41 C ATOM 535 C GLU B 3 19.502 -5.479 -11.060 1.00 2.04 C ATOM 536 O GLU B 3 20.398 -6.317 -10.973 1.00 61.53 O ATOM 537 CB GLU B 3 19.848 -3.276 -12.238 1.00 42.33 C ATOM 538 CG GLU B 3 20.069 -1.773 -12.059 1.00 73.11 C ATOM 539 CD GLU B 3 20.404 -1.105 -13.394 1.00 43.12 C ATOM 540 OE1 GLU B 3 21.185 -1.654 -14.183 1.00 65.45 O ATOM 541 OE2 GLU B 3 19.818 0.026 -13.599 1.00 62.12 O ATOM 0 H GLU B 3 21.726 -3.180 -10.618 1.00 33.13 H new ATOM 0 HA GLU B 3 19.015 -3.539 -10.295 1.00 23.41 H new ATOM 0 HB2 GLU B 3 20.645 -3.694 -12.853 1.00 42.33 H new ATOM 0 HB3 GLU B 3 18.912 -3.449 -12.769 1.00 42.33 H new ATOM 0 HG2 GLU B 3 19.174 -1.318 -11.635 1.00 73.11 H new ATOM 0 HG3 GLU B 3 20.879 -1.603 -11.350 1.00 73.11 H new ATOM 548 N GLY B 4 18.230 -5.761 -11.301 1.00 2.23 N ATOM 549 CA GLY B 4 17.791 -7.134 -11.487 1.00 14.33 C ATOM 550 C GLY B 4 17.963 -7.944 -10.201 1.00 40.42 C ATOM 551 O GLY B 4 18.190 -9.152 -10.250 1.00 11.52 O ATOM 0 H GLY B 4 17.490 -5.063 -11.372 1.00 2.23 H new ATOM 0 HA2 GLY B 4 16.745 -7.147 -11.792 1.00 14.33 H new ATOM 0 HA3 GLY B 4 18.363 -7.597 -12.291 1.00 14.33 H new ATOM 555 N ASP B 5 17.849 -7.247 -9.080 1.00 53.11 N ATOM 556 CA ASP B 5 17.988 -7.886 -7.783 1.00 21.33 C ATOM 557 C ASP B 5 16.623 -7.935 -7.093 1.00 50.15 C ATOM 558 O ASP B 5 15.674 -7.295 -7.542 1.00 60.33 O ATOM 559 CB ASP B 5 18.945 -7.102 -6.883 1.00 12.22 C ATOM 560 CG ASP B 5 20.392 -7.598 -6.890 1.00 51.05 C ATOM 561 OD1 ASP B 5 20.819 -8.311 -7.811 1.00 74.04 O ATOM 562 OD2 ASP B 5 21.104 -7.218 -5.884 1.00 72.41 O ATOM 0 H ASP B 5 17.662 -6.245 -9.043 1.00 53.11 H new ATOM 0 HA ASP B 5 18.383 -8.889 -7.942 1.00 21.33 H new ATOM 0 HB2 ASP B 5 18.934 -6.056 -7.190 1.00 12.22 H new ATOM 0 HB3 ASP B 5 18.569 -7.138 -5.860 1.00 12.22 H new ATOM 567 N VAL B 6 16.569 -8.700 -6.013 1.00 74.33 N ATOM 568 CA VAL B 6 15.335 -8.842 -5.258 1.00 2.33 C ATOM 569 C VAL B 6 15.633 -8.661 -3.768 1.00 14.21 C ATOM 570 O VAL B 6 16.611 -9.202 -3.256 1.00 23.41 O ATOM 571 CB VAL B 6 14.677 -10.185 -5.577 1.00 52.23 C ATOM 572 CG1 VAL B 6 13.764 -10.633 -4.434 1.00 41.21 C ATOM 573 CG2 VAL B 6 13.908 -10.118 -6.898 1.00 50.33 C ATOM 0 H VAL B 6 17.359 -9.228 -5.643 1.00 74.33 H new ATOM 0 HA VAL B 6 14.620 -8.070 -5.544 1.00 2.33 H new ATOM 0 HB VAL B 6 15.467 -10.928 -5.686 1.00 52.23 H new ATOM 0 HG11 VAL B 6 13.308 -11.591 -4.686 1.00 41.21 H new ATOM 0 HG12 VAL B 6 14.350 -10.739 -3.521 1.00 41.21 H new ATOM 0 HG13 VAL B 6 12.983 -9.889 -4.280 1.00 41.21 H new ATOM 0 HG21 VAL B 6 13.450 -11.086 -7.102 1.00 50.33 H new ATOM 0 HG22 VAL B 6 13.132 -9.356 -6.829 1.00 50.33 H new ATOM 0 HG23 VAL B 6 14.594 -9.864 -7.706 1.00 50.33 H new ATOM 583 N TYR B 7 14.770 -7.898 -3.113 1.00 41.31 N ATOM 584 CA TYR B 7 14.927 -7.638 -1.692 1.00 64.22 C ATOM 585 C TYR B 7 13.650 -7.988 -0.927 1.00 31.12 C ATOM 586 O TYR B 7 12.585 -7.437 -1.203 1.00 11.43 O ATOM 587 CB TYR B 7 15.189 -6.137 -1.564 1.00 5.00 C ATOM 588 CG TYR B 7 16.672 -5.759 -1.596 1.00 11.32 C ATOM 589 CD1 TYR B 7 17.454 -5.936 -0.472 1.00 20.31 C ATOM 590 CD2 TYR B 7 17.228 -5.241 -2.749 1.00 35.03 C ATOM 591 CE1 TYR B 7 18.849 -5.581 -0.502 1.00 43.12 C ATOM 592 CE2 TYR B 7 18.623 -4.886 -2.778 1.00 61.02 C ATOM 593 CZ TYR B 7 19.364 -5.073 -1.654 1.00 62.43 C ATOM 594 OH TYR B 7 20.682 -4.738 -1.683 1.00 31.11 O ATOM 0 H TYR B 7 13.959 -7.451 -3.541 1.00 41.31 H new ATOM 0 HA TYR B 7 15.736 -8.240 -1.279 1.00 64.22 H new ATOM 0 HB2 TYR B 7 14.675 -5.619 -2.373 1.00 5.00 H new ATOM 0 HB3 TYR B 7 14.754 -5.781 -0.630 1.00 5.00 H new ATOM 0 HD1 TYR B 7 17.019 -6.341 0.430 1.00 20.31 H new ATOM 0 HD2 TYR B 7 16.617 -5.102 -3.629 1.00 35.03 H new ATOM 0 HE1 TYR B 7 19.472 -5.715 0.370 1.00 43.12 H new ATOM 0 HE2 TYR B 7 19.071 -4.480 -3.673 1.00 61.02 H new ATOM 0 HH TYR B 7 21.131 -5.240 -2.395 1.00 31.11 H new ATOM 604 N LYS B 8 13.798 -8.902 0.021 1.00 32.12 N ATOM 605 CA LYS B 8 12.669 -9.332 0.829 1.00 32.10 C ATOM 606 C LYS B 8 12.928 -8.970 2.294 1.00 73.23 C ATOM 607 O LYS B 8 14.010 -9.230 2.819 1.00 11.32 O ATOM 608 CB LYS B 8 12.383 -10.818 0.604 1.00 2.00 C ATOM 609 CG LYS B 8 11.250 -11.302 1.511 1.00 11.00 C ATOM 610 CD LYS B 8 11.790 -12.177 2.644 1.00 12.53 C ATOM 611 CE LYS B 8 11.495 -13.656 2.383 1.00 45.34 C ATOM 612 NZ LYS B 8 11.038 -14.320 3.623 1.00 23.53 N ATOM 0 H LYS B 8 14.682 -9.357 0.248 1.00 32.12 H new ATOM 0 HA LYS B 8 11.763 -8.808 0.526 1.00 32.10 H new ATOM 0 HB2 LYS B 8 12.116 -10.987 -0.439 1.00 2.00 H new ATOM 0 HB3 LYS B 8 13.284 -11.399 0.800 1.00 2.00 H new ATOM 0 HG2 LYS B 8 10.722 -10.445 1.929 1.00 11.00 H new ATOM 0 HG3 LYS B 8 10.526 -11.867 0.924 1.00 11.00 H new ATOM 0 HD2 LYS B 8 12.865 -12.029 2.742 1.00 12.53 H new ATOM 0 HD3 LYS B 8 11.339 -11.874 3.589 1.00 12.53 H new ATOM 0 HE2 LYS B 8 10.732 -13.750 1.611 1.00 45.34 H new ATOM 0 HE3 LYS B 8 12.391 -14.151 2.007 1.00 45.34 H new ATOM 0 HZ1 LYS B 8 10.842 -15.323 3.428 1.00 23.53 H new ATOM 0 HZ2 LYS B 8 11.779 -14.247 4.349 1.00 23.53 H new ATOM 0 HZ3 LYS B 8 10.171 -13.858 3.965 1.00 23.53 H new ATOM 625 N CYS B 9 11.918 -8.376 2.910 1.00 34.35 N ATOM 626 CA CYS B 9 12.023 -7.977 4.304 1.00 11.51 C ATOM 627 C CYS B 9 11.925 -9.231 5.173 1.00 64.52 C ATOM 628 O CYS B 9 11.122 -10.121 4.896 1.00 34.32 O ATOM 629 CB CYS B 9 10.960 -6.941 4.677 1.00 44.44 C ATOM 630 SG CYS B 9 11.019 -6.371 6.417 1.00 64.51 S ATOM 0 H CYS B 9 11.023 -8.161 2.471 1.00 34.35 H new ATOM 0 HA CYS B 9 12.985 -7.493 4.474 1.00 11.51 H new ATOM 0 HB2 CYS B 9 11.070 -6.076 4.022 1.00 44.44 H new ATOM 0 HB3 CYS B 9 9.975 -7.365 4.482 1.00 44.44 H new ATOM 0 HG CYS B 9 10.179 -5.393 6.582 1.00 64.51 H new ATOM 635 N GLU B 10 12.755 -9.264 6.206 1.00 53.01 N ATOM 636 CA GLU B 10 12.772 -10.395 7.117 1.00 70.02 C ATOM 637 C GLU B 10 11.795 -10.163 8.271 1.00 53.43 C ATOM 638 O GLU B 10 12.059 -10.565 9.403 1.00 21.01 O ATOM 639 CB GLU B 10 14.186 -10.656 7.639 1.00 31.15 C ATOM 640 CG GLU B 10 14.903 -11.704 6.785 1.00 54.24 C ATOM 641 CD GLU B 10 14.763 -13.100 7.396 1.00 11.51 C ATOM 642 OE1 GLU B 10 13.733 -13.762 7.199 1.00 21.40 O ATOM 643 OE2 GLU B 10 15.773 -13.492 8.096 1.00 15.43 O ATOM 0 H GLU B 10 13.421 -8.525 6.432 1.00 53.01 H new ATOM 0 HA GLU B 10 12.452 -11.282 6.570 1.00 70.02 H new ATOM 0 HB2 GLU B 10 14.756 -9.727 7.635 1.00 31.15 H new ATOM 0 HB3 GLU B 10 14.138 -10.996 8.674 1.00 31.15 H new ATOM 0 HG2 GLU B 10 14.489 -11.701 5.777 1.00 54.24 H new ATOM 0 HG3 GLU B 10 15.958 -11.446 6.697 1.00 54.24 H new ATOM 650 N LEU B 11 10.686 -9.515 7.944 1.00 52.34 N ATOM 651 CA LEU B 11 9.668 -9.224 8.939 1.00 25.21 C ATOM 652 C LEU B 11 8.284 -9.356 8.300 1.00 2.21 C ATOM 653 O LEU B 11 7.597 -10.357 8.498 1.00 23.34 O ATOM 654 CB LEU B 11 9.922 -7.859 9.582 1.00 74.32 C ATOM 655 CG LEU B 11 8.869 -7.385 10.586 1.00 40.14 C ATOM 656 CD1 LEU B 11 8.441 -8.525 11.511 1.00 20.32 C ATOM 657 CD2 LEU B 11 9.367 -6.167 11.368 1.00 72.43 C ATOM 0 H LEU B 11 10.470 -9.183 7.004 1.00 52.34 H new ATOM 0 HA LEU B 11 9.713 -9.947 9.753 1.00 25.21 H new ATOM 0 HB2 LEU B 11 10.888 -7.891 10.086 1.00 74.32 H new ATOM 0 HB3 LEU B 11 10.001 -7.115 8.789 1.00 74.32 H new ATOM 0 HG LEU B 11 7.984 -7.072 10.032 1.00 40.14 H new ATOM 0 HD11 LEU B 11 7.692 -8.161 12.215 1.00 20.32 H new ATOM 0 HD12 LEU B 11 8.018 -9.336 10.918 1.00 20.32 H new ATOM 0 HD13 LEU B 11 9.308 -8.892 12.061 1.00 20.32 H new ATOM 0 HD21 LEU B 11 8.600 -5.850 12.075 1.00 72.43 H new ATOM 0 HD22 LEU B 11 10.275 -6.430 11.911 1.00 72.43 H new ATOM 0 HD23 LEU B 11 9.581 -5.353 10.676 1.00 72.43 H new ATOM 669 N CYS B 12 7.916 -8.330 7.546 1.00 20.40 N ATOM 670 CA CYS B 12 6.627 -8.319 6.877 1.00 55.14 C ATOM 671 C CYS B 12 6.701 -9.259 5.672 1.00 1.53 C ATOM 672 O CYS B 12 5.757 -9.996 5.397 1.00 71.23 O ATOM 673 CB CYS B 12 6.212 -6.903 6.470 1.00 5.31 C ATOM 674 SG CYS B 12 7.476 -5.976 5.525 1.00 63.40 S ATOM 0 H CYS B 12 8.488 -7.501 7.384 1.00 20.40 H new ATOM 0 HA CYS B 12 5.857 -8.670 7.564 1.00 55.14 H new ATOM 0 HB2 CYS B 12 5.303 -6.964 5.872 1.00 5.31 H new ATOM 0 HB3 CYS B 12 5.965 -6.339 7.369 1.00 5.31 H new ATOM 0 HG CYS B 12 8.660 -6.405 5.847 1.00 63.40 H new ATOM 679 N GLY B 13 7.834 -9.202 4.987 1.00 3.40 N ATOM 680 CA GLY B 13 8.045 -10.039 3.818 1.00 22.12 C ATOM 681 C GLY B 13 7.965 -9.215 2.531 1.00 22.33 C ATOM 682 O GLY B 13 7.740 -9.762 1.453 1.00 2.35 O ATOM 0 H GLY B 13 8.616 -8.589 5.219 1.00 3.40 H new ATOM 0 HA2 GLY B 13 9.019 -10.523 3.884 1.00 22.12 H new ATOM 0 HA3 GLY B 13 7.297 -10.831 3.794 1.00 22.12 H new ATOM 686 N GLN B 14 8.153 -7.914 2.688 1.00 42.40 N ATOM 687 CA GLN B 14 8.106 -7.008 1.552 1.00 75.43 C ATOM 688 C GLN B 14 9.165 -7.396 0.519 1.00 31.23 C ATOM 689 O GLN B 14 10.358 -7.186 0.739 1.00 14.31 O ATOM 690 CB GLN B 14 8.282 -5.556 2.001 1.00 73.14 C ATOM 691 CG GLN B 14 8.364 -4.617 0.795 1.00 1.02 C ATOM 692 CD GLN B 14 7.336 -3.490 0.907 1.00 12.13 C ATOM 693 OE1 GLN B 14 6.575 -3.215 -0.007 1.00 64.31 O ATOM 694 NE2 GLN B 14 7.356 -2.853 2.075 1.00 72.43 N ATOM 0 H GLN B 14 8.338 -7.464 3.585 1.00 42.40 H new ATOM 0 HA GLN B 14 7.125 -7.092 1.085 1.00 75.43 H new ATOM 0 HB2 GLN B 14 7.447 -5.264 2.638 1.00 73.14 H new ATOM 0 HB3 GLN B 14 9.187 -5.464 2.601 1.00 73.14 H new ATOM 0 HG2 GLN B 14 9.366 -4.194 0.726 1.00 1.02 H new ATOM 0 HG3 GLN B 14 8.192 -5.181 -0.122 1.00 1.02 H new ATOM 0 HE21 GLN B 14 8.019 -3.134 2.798 1.00 72.43 H new ATOM 0 HE22 GLN B 14 6.709 -2.084 2.248 1.00 72.43 H new ATOM 703 N VAL B 15 8.693 -7.956 -0.584 1.00 50.14 N ATOM 704 CA VAL B 15 9.586 -8.375 -1.652 1.00 35.35 C ATOM 705 C VAL B 15 9.498 -7.376 -2.806 1.00 51.05 C ATOM 706 O VAL B 15 8.446 -7.230 -3.427 1.00 51.23 O ATOM 707 CB VAL B 15 9.258 -9.808 -2.075 1.00 61.22 C ATOM 708 CG1 VAL B 15 10.125 -10.243 -3.259 1.00 5.34 C ATOM 709 CG2 VAL B 15 9.410 -10.776 -0.900 1.00 35.10 C ATOM 0 H VAL B 15 7.704 -8.130 -0.762 1.00 50.14 H new ATOM 0 HA VAL B 15 10.620 -8.381 -1.306 1.00 35.35 H new ATOM 0 HB VAL B 15 8.216 -9.832 -2.396 1.00 61.22 H new ATOM 0 HG11 VAL B 15 9.871 -11.265 -3.539 1.00 5.34 H new ATOM 0 HG12 VAL B 15 9.945 -9.579 -4.105 1.00 5.34 H new ATOM 0 HG13 VAL B 15 11.177 -10.194 -2.977 1.00 5.34 H new ATOM 0 HG21 VAL B 15 9.171 -11.787 -1.229 1.00 35.10 H new ATOM 0 HG22 VAL B 15 10.437 -10.746 -0.535 1.00 35.10 H new ATOM 0 HG23 VAL B 15 8.731 -10.485 -0.099 1.00 35.10 H new ATOM 719 N VAL B 16 10.616 -6.713 -3.060 1.00 63.53 N ATOM 720 CA VAL B 16 10.679 -5.732 -4.130 1.00 11.11 C ATOM 721 C VAL B 16 11.851 -6.065 -5.055 1.00 43.03 C ATOM 722 O VAL B 16 12.943 -6.387 -4.588 1.00 53.31 O ATOM 723 CB VAL B 16 10.764 -4.322 -3.542 1.00 13.11 C ATOM 724 CG1 VAL B 16 9.851 -4.181 -2.323 1.00 1.23 C ATOM 725 CG2 VAL B 16 12.208 -3.961 -3.190 1.00 42.42 C ATOM 0 H VAL B 16 11.487 -6.836 -2.543 1.00 63.53 H new ATOM 0 HA VAL B 16 9.771 -5.765 -4.732 1.00 11.11 H new ATOM 0 HB VAL B 16 10.419 -3.621 -4.302 1.00 13.11 H new ATOM 0 HG11 VAL B 16 9.930 -3.170 -1.924 1.00 1.23 H new ATOM 0 HG12 VAL B 16 8.819 -4.376 -2.617 1.00 1.23 H new ATOM 0 HG13 VAL B 16 10.152 -4.897 -1.558 1.00 1.23 H new ATOM 0 HG21 VAL B 16 12.240 -2.954 -2.774 1.00 42.42 H new ATOM 0 HG22 VAL B 16 12.591 -4.669 -2.456 1.00 42.42 H new ATOM 0 HG23 VAL B 16 12.823 -4.002 -4.089 1.00 42.42 H new ATOM 735 N LYS B 17 11.585 -5.978 -6.350 1.00 54.42 N ATOM 736 CA LYS B 17 12.604 -6.266 -7.344 1.00 51.01 C ATOM 737 C LYS B 17 13.215 -4.953 -7.838 1.00 60.13 C ATOM 738 O LYS B 17 12.531 -4.141 -8.460 1.00 24.32 O ATOM 739 CB LYS B 17 12.028 -7.136 -8.464 1.00 63.12 C ATOM 740 CG LYS B 17 13.144 -7.836 -9.243 1.00 44.15 C ATOM 741 CD LYS B 17 13.717 -6.918 -10.325 1.00 54.22 C ATOM 742 CE LYS B 17 13.955 -7.685 -11.626 1.00 73.55 C ATOM 743 NZ LYS B 17 14.989 -8.728 -11.432 1.00 10.43 N ATOM 0 H LYS B 17 10.678 -5.712 -6.734 1.00 54.42 H new ATOM 0 HA LYS B 17 13.413 -6.848 -6.903 1.00 51.01 H new ATOM 0 HB2 LYS B 17 11.353 -7.880 -8.041 1.00 63.12 H new ATOM 0 HB3 LYS B 17 11.438 -6.519 -9.142 1.00 63.12 H new ATOM 0 HG2 LYS B 17 13.937 -8.136 -8.558 1.00 44.15 H new ATOM 0 HG3 LYS B 17 12.757 -8.746 -9.701 1.00 44.15 H new ATOM 0 HD2 LYS B 17 13.030 -6.091 -10.507 1.00 54.22 H new ATOM 0 HD3 LYS B 17 14.654 -6.483 -9.979 1.00 54.22 H new ATOM 0 HE2 LYS B 17 13.025 -8.145 -11.959 1.00 73.55 H new ATOM 0 HE3 LYS B 17 14.268 -6.995 -12.410 1.00 73.55 H new ATOM 0 HZ1 LYS B 17 15.667 -8.695 -12.220 1.00 10.43 H new ATOM 0 HZ2 LYS B 17 15.490 -8.558 -10.537 1.00 10.43 H new ATOM 0 HZ3 LYS B 17 14.537 -9.664 -11.403 1.00 10.43 H new ATOM 756 N VAL B 18 14.496 -4.786 -7.542 1.00 54.22 N ATOM 757 CA VAL B 18 15.206 -3.585 -7.948 1.00 42.03 C ATOM 758 C VAL B 18 15.493 -3.650 -9.450 1.00 70.43 C ATOM 759 O VAL B 18 15.980 -4.663 -9.949 1.00 72.24 O ATOM 760 CB VAL B 18 16.473 -3.416 -7.105 1.00 33.33 C ATOM 761 CG1 VAL B 18 17.274 -2.194 -7.558 1.00 20.23 C ATOM 762 CG2 VAL B 18 16.131 -3.328 -5.616 1.00 61.32 C ATOM 0 H VAL B 18 15.060 -5.462 -7.026 1.00 54.22 H new ATOM 0 HA VAL B 18 14.593 -2.701 -7.772 1.00 42.03 H new ATOM 0 HB VAL B 18 17.096 -4.298 -7.254 1.00 33.33 H new ATOM 0 HG11 VAL B 18 18.169 -2.097 -6.943 1.00 20.23 H new ATOM 0 HG12 VAL B 18 17.563 -2.315 -8.602 1.00 20.23 H new ATOM 0 HG13 VAL B 18 16.662 -1.298 -7.452 1.00 20.23 H new ATOM 0 HG21 VAL B 18 17.048 -3.208 -5.039 1.00 61.32 H new ATOM 0 HG22 VAL B 18 15.478 -2.472 -5.443 1.00 61.32 H new ATOM 0 HG23 VAL B 18 15.623 -4.241 -5.305 1.00 61.32 H new ATOM 772 N LEU B 19 15.179 -2.556 -10.127 1.00 72.15 N ATOM 773 CA LEU B 19 15.396 -2.476 -11.562 1.00 65.12 C ATOM 774 C LEU B 19 16.340 -1.311 -11.866 1.00 61.43 C ATOM 775 O LEU B 19 16.790 -1.152 -13.000 1.00 1.51 O ATOM 776 CB LEU B 19 14.060 -2.394 -12.302 1.00 54.43 C ATOM 777 CG LEU B 19 12.932 -1.663 -11.571 1.00 51.33 C ATOM 778 CD1 LEU B 19 12.398 -2.503 -10.410 1.00 34.22 C ATOM 779 CD2 LEU B 19 13.384 -0.274 -11.115 1.00 72.21 C ATOM 0 H LEU B 19 14.776 -1.717 -9.709 1.00 72.15 H new ATOM 0 HA LEU B 19 15.880 -3.383 -11.925 1.00 65.12 H new ATOM 0 HB2 LEU B 19 14.227 -1.899 -13.259 1.00 54.43 H new ATOM 0 HB3 LEU B 19 13.726 -3.408 -12.522 1.00 54.43 H new ATOM 0 HG LEU B 19 12.108 -1.519 -12.270 1.00 51.33 H new ATOM 0 HD11 LEU B 19 11.597 -1.961 -9.907 1.00 34.22 H new ATOM 0 HD12 LEU B 19 12.012 -3.448 -10.792 1.00 34.22 H new ATOM 0 HD13 LEU B 19 13.203 -2.699 -9.702 1.00 34.22 H new ATOM 0 HD21 LEU B 19 12.564 0.224 -10.598 1.00 72.21 H new ATOM 0 HD22 LEU B 19 14.233 -0.372 -10.438 1.00 72.21 H new ATOM 0 HD23 LEU B 19 13.678 0.316 -11.983 1.00 72.21 H new ATOM 791 N GLU B 20 16.615 -0.529 -10.833 1.00 52.53 N ATOM 792 CA GLU B 20 17.497 0.618 -10.976 1.00 64.40 C ATOM 793 C GLU B 20 18.317 0.818 -9.699 1.00 54.03 C ATOM 794 O GLU B 20 17.785 1.256 -8.680 1.00 25.04 O ATOM 795 CB GLU B 20 16.707 1.880 -11.324 1.00 71.54 C ATOM 796 CG GLU B 20 17.517 2.799 -12.240 1.00 2.51 C ATOM 797 CD GLU B 20 16.607 3.792 -12.964 1.00 43.52 C ATOM 798 OE1 GLU B 20 15.886 4.562 -12.313 1.00 72.22 O ATOM 799 OE2 GLU B 20 16.669 3.748 -14.252 1.00 54.45 O ATOM 0 H GLU B 20 16.243 -0.666 -9.893 1.00 52.53 H new ATOM 0 HA GLU B 20 18.184 0.423 -11.800 1.00 64.40 H new ATOM 0 HB2 GLU B 20 15.773 1.605 -11.813 1.00 71.54 H new ATOM 0 HB3 GLU B 20 16.444 2.412 -10.410 1.00 71.54 H new ATOM 0 HG2 GLU B 20 18.259 3.341 -11.653 1.00 2.51 H new ATOM 0 HG3 GLU B 20 18.063 2.201 -12.970 1.00 2.51 H new ATOM 806 N GLU B 21 19.595 0.489 -9.796 1.00 65.02 N ATOM 807 CA GLU B 21 20.494 0.628 -8.662 1.00 54.22 C ATOM 808 C GLU B 21 20.769 2.107 -8.382 1.00 62.41 C ATOM 809 O GLU B 21 20.582 2.953 -9.255 1.00 62.24 O ATOM 810 CB GLU B 21 21.796 -0.139 -8.897 1.00 1.43 C ATOM 811 CG GLU B 21 22.591 0.471 -10.052 1.00 52.12 C ATOM 812 CD GLU B 21 23.879 -0.315 -10.307 1.00 12.35 C ATOM 813 OE1 GLU B 21 24.404 -0.959 -9.387 1.00 3.43 O ATOM 814 OE2 GLU B 21 24.333 -0.242 -11.512 1.00 11.41 O ATOM 0 H GLU B 21 20.031 0.126 -10.643 1.00 65.02 H new ATOM 0 HA GLU B 21 20.012 0.196 -7.785 1.00 54.22 H new ATOM 0 HB2 GLU B 21 22.399 -0.126 -7.989 1.00 1.43 H new ATOM 0 HB3 GLU B 21 21.573 -1.183 -9.116 1.00 1.43 H new ATOM 0 HG2 GLU B 21 21.980 0.478 -10.955 1.00 52.12 H new ATOM 0 HG3 GLU B 21 22.833 1.509 -9.823 1.00 52.12 H new ATOM 821 N GLY B 22 21.210 2.373 -7.162 1.00 23.42 N ATOM 822 CA GLY B 22 21.516 3.734 -6.756 1.00 12.22 C ATOM 823 C GLY B 22 22.760 3.776 -5.867 1.00 52.24 C ATOM 824 O GLY B 22 23.880 3.631 -6.353 1.00 70.55 O ATOM 0 H GLY B 22 21.363 1.668 -6.440 1.00 23.42 H new ATOM 0 HA2 GLY B 22 21.675 4.353 -7.639 1.00 12.22 H new ATOM 0 HA3 GLY B 22 20.667 4.156 -6.219 1.00 12.22 H new ATOM 828 N GLY B 23 22.521 3.976 -4.579 1.00 41.31 N ATOM 829 CA GLY B 23 23.610 4.040 -3.618 1.00 75.02 C ATOM 830 C GLY B 23 23.073 4.087 -2.185 1.00 53.14 C ATOM 831 O GLY B 23 23.503 4.916 -1.385 1.00 54.41 O ATOM 0 H GLY B 23 21.591 4.096 -4.179 1.00 41.31 H new ATOM 0 HA2 GLY B 23 24.259 3.172 -3.739 1.00 75.02 H new ATOM 0 HA3 GLY B 23 24.219 4.923 -3.811 1.00 75.02 H new ATOM 835 N GLY B 24 22.142 3.186 -1.906 1.00 54.30 N ATOM 836 CA GLY B 24 21.542 3.115 -0.585 1.00 62.21 C ATOM 837 C GLY B 24 20.900 1.747 -0.347 1.00 21.21 C ATOM 838 O GLY B 24 20.967 0.869 -1.207 1.00 35.42 O ATOM 0 H GLY B 24 21.789 2.499 -2.572 1.00 54.30 H new ATOM 0 HA2 GLY B 24 22.302 3.301 0.174 1.00 62.21 H new ATOM 0 HA3 GLY B 24 20.790 3.897 -0.481 1.00 62.21 H new ATOM 842 N THR B 25 20.294 1.608 0.822 1.00 34.14 N ATOM 843 CA THR B 25 19.640 0.362 1.184 1.00 62.32 C ATOM 844 C THR B 25 18.137 0.580 1.364 1.00 54.34 C ATOM 845 O THR B 25 17.663 1.715 1.330 1.00 54.42 O ATOM 846 CB THR B 25 20.328 -0.188 2.434 1.00 1.55 C ATOM 847 OG1 THR B 25 20.331 -1.599 2.238 1.00 44.32 O ATOM 848 CG2 THR B 25 19.489 0.010 3.699 1.00 65.20 C ATOM 0 H THR B 25 20.242 2.338 1.532 1.00 34.14 H new ATOM 0 HA THR B 25 19.736 -0.379 0.390 1.00 62.32 H new ATOM 0 HB THR B 25 21.295 0.299 2.559 1.00 1.55 H new ATOM 0 HG1 THR B 25 20.239 -2.050 3.103 1.00 44.32 H new ATOM 0 HG21 THR B 25 20.023 -0.398 4.557 1.00 65.20 H new ATOM 0 HG22 THR B 25 19.311 1.074 3.855 1.00 65.20 H new ATOM 0 HG23 THR B 25 18.535 -0.505 3.587 1.00 65.20 H new ATOM 856 N LEU B 26 17.428 -0.523 1.551 1.00 43.31 N ATOM 857 CA LEU B 26 15.989 -0.466 1.737 1.00 70.34 C ATOM 858 C LEU B 26 15.646 -0.885 3.168 1.00 62.43 C ATOM 859 O LEU B 26 15.189 -2.004 3.398 1.00 34.00 O ATOM 860 CB LEU B 26 15.277 -1.296 0.666 1.00 12.24 C ATOM 861 CG LEU B 26 15.929 -1.307 -0.718 1.00 3.20 C ATOM 862 CD1 LEU B 26 15.517 -2.549 -1.509 1.00 4.00 C ATOM 863 CD2 LEU B 26 15.623 -0.015 -1.478 1.00 52.43 C ATOM 0 H LEU B 26 17.824 -1.463 1.578 1.00 43.31 H new ATOM 0 HA LEU B 26 15.629 0.555 1.609 1.00 70.34 H new ATOM 0 HB2 LEU B 26 15.205 -2.324 1.020 1.00 12.24 H new ATOM 0 HB3 LEU B 26 14.258 -0.922 0.563 1.00 12.24 H new ATOM 0 HG LEU B 26 17.010 -1.355 -0.586 1.00 3.20 H new ATOM 0 HD11 LEU B 26 15.995 -2.531 -2.489 1.00 4.00 H new ATOM 0 HD12 LEU B 26 15.828 -3.444 -0.970 1.00 4.00 H new ATOM 0 HD13 LEU B 26 14.434 -2.559 -1.633 1.00 4.00 H new ATOM 0 HD21 LEU B 26 16.098 -0.048 -2.458 1.00 52.43 H new ATOM 0 HD22 LEU B 26 14.545 0.088 -1.600 1.00 52.43 H new ATOM 0 HD23 LEU B 26 16.008 0.837 -0.917 1.00 52.43 H new ATOM 875 N VAL B 27 15.880 0.035 4.092 1.00 24.31 N ATOM 876 CA VAL B 27 15.602 -0.225 5.494 1.00 13.10 C ATOM 877 C VAL B 27 14.088 -0.304 5.704 1.00 41.12 C ATOM 878 O VAL B 27 13.402 0.717 5.681 1.00 71.25 O ATOM 879 CB VAL B 27 16.272 0.839 6.367 1.00 71.24 C ATOM 880 CG1 VAL B 27 15.851 0.691 7.830 1.00 64.21 C ATOM 881 CG2 VAL B 27 17.794 0.784 6.225 1.00 61.51 C ATOM 0 H VAL B 27 16.259 0.962 3.897 1.00 24.31 H new ATOM 0 HA VAL B 27 16.022 -1.185 5.795 1.00 13.10 H new ATOM 0 HB VAL B 27 15.939 1.817 6.020 1.00 71.24 H new ATOM 0 HG11 VAL B 27 16.341 1.459 8.429 1.00 64.21 H new ATOM 0 HG12 VAL B 27 14.770 0.803 7.911 1.00 64.21 H new ATOM 0 HG13 VAL B 27 16.142 -0.294 8.194 1.00 64.21 H new ATOM 0 HG21 VAL B 27 18.246 1.550 6.855 1.00 61.51 H new ATOM 0 HG22 VAL B 27 18.153 -0.198 6.533 1.00 61.51 H new ATOM 0 HG23 VAL B 27 18.069 0.961 5.185 1.00 61.51 H new ATOM 891 N CYS B 28 13.612 -1.524 5.904 1.00 43.25 N ATOM 892 CA CYS B 28 12.193 -1.748 6.117 1.00 72.44 C ATOM 893 C CYS B 28 12.006 -2.351 7.510 1.00 12.31 C ATOM 894 O CYS B 28 12.703 -3.294 7.881 1.00 21.35 O ATOM 895 CB CYS B 28 11.590 -2.636 5.026 1.00 45.34 C ATOM 896 SG CYS B 28 9.766 -2.776 5.070 1.00 5.24 S ATOM 0 H CYS B 28 14.184 -2.368 5.923 1.00 43.25 H new ATOM 0 HA CYS B 28 11.660 -0.799 6.058 1.00 72.44 H new ATOM 0 HB2 CYS B 28 11.887 -2.244 4.053 1.00 45.34 H new ATOM 0 HB3 CYS B 28 12.019 -3.634 5.112 1.00 45.34 H new ATOM 0 HG CYS B 28 9.430 -4.023 5.216 1.00 5.24 H new ATOM 901 N CYS B 29 11.061 -1.782 8.244 1.00 74.00 N ATOM 902 CA CYS B 29 10.773 -2.252 9.589 1.00 43.24 C ATOM 903 C CYS B 29 12.023 -2.043 10.448 1.00 72.02 C ATOM 904 O CYS B 29 12.256 -2.785 11.401 1.00 50.41 O ATOM 905 CB CYS B 29 10.317 -3.712 9.592 1.00 12.52 C ATOM 906 SG CYS B 29 8.662 -3.999 8.867 1.00 74.04 S ATOM 0 H CYS B 29 10.485 -1.000 7.933 1.00 74.00 H new ATOM 0 HA CYS B 29 9.945 -1.680 10.008 1.00 43.24 H new ATOM 0 HB2 CYS B 29 11.047 -4.307 9.043 1.00 12.52 H new ATOM 0 HB3 CYS B 29 10.316 -4.076 10.619 1.00 12.52 H new ATOM 0 HG CYS B 29 8.466 -5.276 8.725 1.00 74.04 H new ATOM 911 N GLY B 30 12.791 -1.029 10.080 1.00 45.30 N ATOM 912 CA GLY B 30 14.011 -0.713 10.805 1.00 11.43 C ATOM 913 C GLY B 30 15.080 -1.783 10.574 1.00 31.52 C ATOM 914 O GLY B 30 16.033 -1.890 11.343 1.00 32.22 O ATOM 0 H GLY B 30 12.593 -0.415 9.290 1.00 45.30 H new ATOM 0 HA2 GLY B 30 14.388 0.258 10.483 1.00 11.43 H new ATOM 0 HA3 GLY B 30 13.795 -0.634 11.870 1.00 11.43 H new ATOM 918 N GLU B 31 14.884 -2.549 9.511 1.00 41.24 N ATOM 919 CA GLU B 31 15.819 -3.608 9.169 1.00 53.54 C ATOM 920 C GLU B 31 16.115 -3.590 7.668 1.00 62.33 C ATOM 921 O GLU B 31 15.197 -3.633 6.849 1.00 12.15 O ATOM 922 CB GLU B 31 15.286 -4.973 9.606 1.00 12.05 C ATOM 923 CG GLU B 31 16.396 -6.026 9.595 1.00 14.40 C ATOM 924 CD GLU B 31 15.871 -7.382 10.068 1.00 13.32 C ATOM 925 OE1 GLU B 31 14.655 -7.622 10.036 1.00 55.41 O ATOM 926 OE2 GLU B 31 16.776 -8.204 10.479 1.00 73.41 O ATOM 0 H GLU B 31 14.092 -2.458 8.875 1.00 41.24 H new ATOM 0 HA GLU B 31 16.751 -3.430 9.706 1.00 53.54 H new ATOM 0 HB2 GLU B 31 14.862 -4.898 10.607 1.00 12.05 H new ATOM 0 HB3 GLU B 31 14.480 -5.282 8.941 1.00 12.05 H new ATOM 0 HG2 GLU B 31 16.802 -6.121 8.588 1.00 14.40 H new ATOM 0 HG3 GLU B 31 17.214 -5.704 10.240 1.00 14.40 H new ATOM 933 N ASP B 32 17.399 -3.527 7.351 1.00 24.22 N ATOM 934 CA ASP B 32 17.828 -3.503 5.963 1.00 24.50 C ATOM 935 C ASP B 32 17.354 -4.781 5.265 1.00 4.43 C ATOM 936 O ASP B 32 17.798 -5.877 5.604 1.00 73.01 O ATOM 937 CB ASP B 32 19.354 -3.446 5.858 1.00 55.43 C ATOM 938 CG ASP B 32 19.946 -4.167 4.646 1.00 12.30 C ATOM 939 OD1 ASP B 32 20.116 -3.575 3.569 1.00 24.05 O ATOM 940 OD2 ASP B 32 20.243 -5.407 4.842 1.00 75.21 O ATOM 0 H ASP B 32 18.157 -3.492 8.032 1.00 24.22 H new ATOM 0 HA ASP B 32 17.401 -2.617 5.494 1.00 24.50 H new ATOM 0 HB2 ASP B 32 19.662 -2.401 5.826 1.00 55.43 H new ATOM 0 HB3 ASP B 32 19.782 -3.877 6.763 1.00 55.43 H new ATOM 945 N MET B 33 16.461 -4.595 4.306 1.00 73.34 N ATOM 946 CA MET B 33 15.922 -5.720 3.557 1.00 3.34 C ATOM 947 C MET B 33 17.035 -6.679 3.132 1.00 24.45 C ATOM 948 O MET B 33 18.164 -6.257 2.888 1.00 4.23 O ATOM 949 CB MET B 33 15.191 -5.203 2.316 1.00 25.41 C ATOM 950 CG MET B 33 14.038 -6.133 1.934 1.00 74.43 C ATOM 951 SD MET B 33 12.827 -5.240 0.973 1.00 52.03 S ATOM 952 CE MET B 33 12.504 -3.874 2.075 1.00 12.41 C ATOM 0 H MET B 33 16.096 -3.684 4.029 1.00 73.34 H new ATOM 0 HA MET B 33 15.228 -6.262 4.199 1.00 3.34 H new ATOM 0 HB2 MET B 33 14.807 -4.201 2.506 1.00 25.41 H new ATOM 0 HB3 MET B 33 15.890 -5.124 1.484 1.00 25.41 H new ATOM 0 HG2 MET B 33 14.417 -6.979 1.361 1.00 74.43 H new ATOM 0 HG3 MET B 33 13.574 -6.539 2.833 1.00 74.43 H new ATOM 0 HE1 MET B 33 11.432 -3.682 2.112 1.00 12.41 H new ATOM 0 HE2 MET B 33 12.864 -4.120 3.074 1.00 12.41 H new ATOM 0 HE3 MET B 33 13.019 -2.984 1.712 1.00 12.41 H new ATOM 962 N VAL B 34 16.678 -7.953 3.058 1.00 24.45 N ATOM 963 CA VAL B 34 17.633 -8.976 2.668 1.00 64.44 C ATOM 964 C VAL B 34 17.500 -9.245 1.167 1.00 44.53 C ATOM 965 O VAL B 34 16.467 -8.950 0.569 1.00 1.13 O ATOM 966 CB VAL B 34 17.433 -10.231 3.520 1.00 72.24 C ATOM 967 CG1 VAL B 34 16.968 -9.868 4.930 1.00 14.44 C ATOM 968 CG2 VAL B 34 16.453 -11.197 2.850 1.00 30.11 C ATOM 0 H VAL B 34 15.741 -8.300 3.262 1.00 24.45 H new ATOM 0 HA VAL B 34 18.653 -8.636 2.849 1.00 64.44 H new ATOM 0 HB VAL B 34 18.395 -10.735 3.605 1.00 72.24 H new ATOM 0 HG11 VAL B 34 16.834 -10.778 5.514 1.00 14.44 H new ATOM 0 HG12 VAL B 34 17.717 -9.237 5.409 1.00 14.44 H new ATOM 0 HG13 VAL B 34 16.022 -9.330 4.874 1.00 14.44 H new ATOM 0 HG21 VAL B 34 16.328 -12.081 3.476 1.00 30.11 H new ATOM 0 HG22 VAL B 34 15.489 -10.705 2.720 1.00 30.11 H new ATOM 0 HG23 VAL B 34 16.843 -11.494 1.876 1.00 30.11 H new ATOM 978 N LYS B 35 18.563 -9.801 0.602 1.00 15.52 N ATOM 979 CA LYS B 35 18.578 -10.111 -0.817 1.00 62.45 C ATOM 980 C LYS B 35 18.069 -11.539 -1.027 1.00 53.33 C ATOM 981 O LYS B 35 18.267 -12.405 -0.176 1.00 45.54 O ATOM 982 CB LYS B 35 19.968 -9.861 -1.406 1.00 30.03 C ATOM 983 CG LYS B 35 19.894 -9.659 -2.920 1.00 63.34 C ATOM 984 CD LYS B 35 20.109 -10.980 -3.662 1.00 21.45 C ATOM 985 CE LYS B 35 19.833 -10.821 -5.157 1.00 44.23 C ATOM 986 NZ LYS B 35 20.532 -11.874 -5.928 1.00 45.15 N ATOM 0 H LYS B 35 19.419 -10.044 1.101 1.00 15.52 H new ATOM 0 HA LYS B 35 17.904 -9.448 -1.359 1.00 62.45 H new ATOM 0 HB2 LYS B 35 20.412 -8.981 -0.940 1.00 30.03 H new ATOM 0 HB3 LYS B 35 20.620 -10.705 -1.180 1.00 30.03 H new ATOM 0 HG2 LYS B 35 18.923 -9.242 -3.188 1.00 63.34 H new ATOM 0 HG3 LYS B 35 20.648 -8.936 -3.231 1.00 63.34 H new ATOM 0 HD2 LYS B 35 21.133 -11.323 -3.512 1.00 21.45 H new ATOM 0 HD3 LYS B 35 19.453 -11.745 -3.247 1.00 21.45 H new ATOM 0 HE2 LYS B 35 18.760 -10.877 -5.343 1.00 44.23 H new ATOM 0 HE3 LYS B 35 20.163 -9.837 -5.491 1.00 44.23 H new ATOM 0 HZ1 LYS B 35 20.334 -11.751 -6.942 1.00 45.15 H new ATOM 0 HZ2 LYS B 35 21.556 -11.802 -5.764 1.00 45.15 H new ATOM 0 HZ3 LYS B 35 20.197 -12.809 -5.621 1.00 45.15 H new ATOM 999 N GLN B 36 17.423 -11.741 -2.166 1.00 52.12 N ATOM 1000 CA GLN B 36 16.883 -13.049 -2.499 1.00 44.33 C ATOM 1001 C GLN B 36 17.585 -13.612 -3.736 1.00 61.04 C ATOM 1002 O GLN B 36 17.574 -14.821 -3.964 1.00 75.33 O ATOM 1003 CB GLN B 36 15.370 -12.980 -2.711 1.00 31.54 C ATOM 1004 CG GLN B 36 14.688 -12.242 -1.556 1.00 22.44 C ATOM 1005 CD GLN B 36 14.548 -13.150 -0.332 1.00 31.52 C ATOM 1006 OE1 GLN B 36 13.548 -13.823 -0.137 1.00 11.10 O ATOM 1007 NE2 GLN B 36 15.602 -13.133 0.478 1.00 42.03 N ATOM 0 H GLN B 36 17.261 -11.021 -2.870 1.00 52.12 H new ATOM 0 HA GLN B 36 17.068 -13.722 -1.662 1.00 44.33 H new ATOM 0 HB2 GLN B 36 15.154 -12.472 -3.651 1.00 31.54 H new ATOM 0 HB3 GLN B 36 14.964 -13.988 -2.793 1.00 31.54 H new ATOM 0 HG2 GLN B 36 15.267 -11.357 -1.293 1.00 22.44 H new ATOM 0 HG3 GLN B 36 13.704 -11.896 -1.871 1.00 22.44 H new ATOM 0 HE21 GLN B 36 16.407 -12.547 0.256 1.00 42.03 H new ATOM 0 HE22 GLN B 36 15.606 -13.706 1.322 1.00 42.03 H new