USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 SER OG : rot -145:sc= 1.23 USER MOD Set 1.2: A 37 THR OG1 : rot -160:sc= 1.05 USER MOD Set 2.1: A 7 ASN :FLIP amide:sc= 0.11 F(o=-0.14,f=0.36) USER MOD Set 2.2: A 8 SER OG : rot 52:sc= 0.255 USER MOD Single : A 17 GLN : amide:sc= -0.0284 X(o=-0.028,f=-0.51) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 158:sc= -0.0378 (180deg=-0.451) USER MOD Single : A 24 THR OG1 : rot 169:sc= -1.05 USER MOD Single : A 27 TYR OH : rot 110:sc= -0.432 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.733 X(o=-0.73,f=-0.61) USER MOD Single : A 46 HIS : no HD1:sc= -0.0239 X(o=-0.024,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 11.869 1.137 -3.199 1.00 0.25 N ATOM 60 CA CYS A 5 13.289 1.123 -2.870 1.00 64.13 C ATOM 61 C CYS A 5 13.884 -0.265 -3.090 1.00 45.02 C ATOM 62 O CYS A 5 15.079 -0.404 -3.349 1.00 62.45 O ATOM 63 CB CYS A 5 13.503 1.557 -1.419 1.00 43.40 C ATOM 64 SG CYS A 5 12.584 0.562 -0.202 1.00 31.14 S ATOM 0 HA CYS A 5 13.796 1.826 -3.531 1.00 64.13 H new ATOM 0 HB2 CYS A 5 14.567 1.502 -1.188 1.00 43.40 H new ATOM 0 HB3 CYS A 5 13.208 2.601 -1.316 1.00 43.40 H new ATOM 69 N GLU A 6 13.042 -1.288 -2.985 1.00 12.33 N ATOM 70 CA GLU A 6 13.485 -2.664 -3.172 1.00 20.34 C ATOM 71 C GLU A 6 14.181 -2.834 -4.519 1.00 55.32 C ATOM 72 O GLU A 6 15.075 -3.666 -4.668 1.00 15.42 O ATOM 73 CB GLU A 6 12.297 -3.624 -3.074 1.00 41.32 C ATOM 74 CG GLU A 6 12.687 -5.088 -3.185 1.00 73.14 C ATOM 75 CD GLU A 6 11.485 -6.003 -3.319 1.00 71.11 C ATOM 76 OE1 GLU A 6 10.399 -5.633 -2.827 1.00 11.15 O ATOM 77 OE2 GLU A 6 11.631 -7.090 -3.917 1.00 40.21 O ATOM 0 H GLU A 6 12.049 -1.190 -2.771 1.00 12.33 H new ATOM 0 HA GLU A 6 14.199 -2.899 -2.382 1.00 20.34 H new ATOM 0 HB2 GLU A 6 11.788 -3.463 -2.123 1.00 41.32 H new ATOM 0 HB3 GLU A 6 11.583 -3.386 -3.862 1.00 41.32 H new ATOM 0 HG2 GLU A 6 13.339 -5.222 -4.048 1.00 73.14 H new ATOM 0 HG3 GLU A 6 13.261 -5.375 -2.304 1.00 73.14 H new ATOM 84 N ASN A 7 13.762 -2.039 -5.499 1.00 1.54 N ATOM 85 CA ASN A 7 14.343 -2.101 -6.835 1.00 4.33 C ATOM 86 C ASN A 7 15.285 -0.925 -7.073 1.00 45.43 C ATOM 87 O ASN A 7 16.234 -1.024 -7.852 1.00 13.40 O ATOM 88 CB ASN A 7 13.239 -2.107 -7.894 1.00 24.30 C ATOM 89 CG ASN A 7 12.253 -0.970 -7.709 1.00 24.15 C ATOM 90 OD1 ASN A 7 12.564 0.183 -8.290 1.00 52.33 O flip ATOM 91 ND2 ASN A 7 11.225 -1.127 -7.050 1.00 72.31 N flip ATOM 0 H ASN A 7 13.022 -1.345 -5.393 1.00 1.54 H new ATOM 0 HA ASN A 7 14.916 -3.025 -6.913 1.00 4.33 H new ATOM 0 HB2 ASN A 7 13.689 -2.036 -8.884 1.00 24.30 H new ATOM 0 HB3 ASN A 7 12.706 -3.057 -7.853 1.00 24.30 H new ATOM 0 HD21 ASN A 7 11.027 -2.031 -6.621 1.00 72.31 H new ATOM 0 HD22 ASN A 7 10.571 -0.353 -6.933 1.00 72.31 H new ATOM 98 N SER A 8 15.018 0.188 -6.397 1.00 75.10 N ATOM 99 CA SER A 8 15.839 1.384 -6.537 1.00 40.54 C ATOM 100 C SER A 8 16.906 1.442 -5.448 1.00 54.11 C ATOM 101 O SER A 8 16.601 1.662 -4.275 1.00 53.11 O ATOM 102 CB SER A 8 14.965 2.639 -6.478 1.00 70.30 C ATOM 103 OG SER A 8 14.168 2.761 -7.644 1.00 22.35 O ATOM 0 H SER A 8 14.239 0.286 -5.746 1.00 75.10 H new ATOM 0 HA SER A 8 16.336 1.341 -7.506 1.00 40.54 H new ATOM 0 HB2 SER A 8 14.323 2.598 -5.598 1.00 70.30 H new ATOM 0 HB3 SER A 8 15.596 3.521 -6.371 1.00 70.30 H new ATOM 0 HG SER A 8 13.687 1.922 -7.801 1.00 22.35 H new ATOM 109 N LEU A 9 18.158 1.243 -5.844 1.00 72.31 N ATOM 110 CA LEU A 9 19.272 1.272 -4.903 1.00 32.44 C ATOM 111 C LEU A 9 19.438 2.662 -4.298 1.00 41.23 C ATOM 112 O LEU A 9 19.778 2.803 -3.123 1.00 60.44 O ATOM 113 CB LEU A 9 20.566 0.848 -5.600 1.00 52.10 C ATOM 114 CG LEU A 9 21.190 1.880 -6.540 1.00 60.45 C ATOM 115 CD1 LEU A 9 22.181 2.755 -5.790 1.00 2.42 C ATOM 116 CD2 LEU A 9 21.868 1.189 -7.715 1.00 2.22 C ATOM 0 H LEU A 9 18.427 1.060 -6.811 1.00 72.31 H new ATOM 0 HA LEU A 9 19.054 0.570 -4.098 1.00 32.44 H new ATOM 0 HB2 LEU A 9 21.300 0.591 -4.836 1.00 52.10 H new ATOM 0 HB3 LEU A 9 20.368 -0.060 -6.169 1.00 52.10 H new ATOM 0 HG LEU A 9 20.396 2.518 -6.928 1.00 60.45 H new ATOM 0 HD11 LEU A 9 22.615 3.483 -6.475 1.00 2.42 H new ATOM 0 HD12 LEU A 9 21.667 3.277 -4.983 1.00 2.42 H new ATOM 0 HD13 LEU A 9 22.973 2.133 -5.373 1.00 2.42 H new ATOM 0 HD21 LEU A 9 22.307 1.938 -8.374 1.00 2.22 H new ATOM 0 HD22 LEU A 9 22.651 0.527 -7.345 1.00 2.22 H new ATOM 0 HD23 LEU A 9 21.132 0.606 -8.268 1.00 2.22 H new ATOM 128 N ARG A 10 19.194 3.687 -5.109 1.00 22.14 N ATOM 129 CA ARG A 10 19.316 5.067 -4.653 1.00 71.45 C ATOM 130 C ARG A 10 18.276 5.379 -3.581 1.00 43.11 C ATOM 131 O ARG A 10 18.586 6.002 -2.565 1.00 52.34 O ATOM 132 CB ARG A 10 19.155 6.030 -5.831 1.00 4.44 C ATOM 133 CG ARG A 10 20.473 6.432 -6.473 1.00 61.21 C ATOM 134 CD ARG A 10 20.280 7.546 -7.490 1.00 5.33 C ATOM 135 NE ARG A 10 21.355 7.577 -8.478 1.00 41.22 N ATOM 136 CZ ARG A 10 21.274 8.230 -9.632 1.00 54.21 C ATOM 137 NH1 ARG A 10 20.174 8.903 -9.940 1.00 52.44 N ATOM 138 NH2 ARG A 10 22.294 8.211 -10.480 1.00 41.30 N ATOM 0 H ARG A 10 18.911 3.588 -6.084 1.00 22.14 H new ATOM 0 HA ARG A 10 20.308 5.195 -4.220 1.00 71.45 H new ATOM 0 HB2 ARG A 10 18.520 5.565 -6.585 1.00 4.44 H new ATOM 0 HB3 ARG A 10 18.639 6.927 -5.488 1.00 4.44 H new ATOM 0 HG2 ARG A 10 21.170 6.759 -5.701 1.00 61.21 H new ATOM 0 HG3 ARG A 10 20.921 5.566 -6.961 1.00 61.21 H new ATOM 0 HD2 ARG A 10 19.325 7.412 -7.998 1.00 5.33 H new ATOM 0 HD3 ARG A 10 20.235 8.505 -6.973 1.00 5.33 H new ATOM 0 HE ARG A 10 22.215 7.069 -8.271 1.00 41.22 H new ATOM 0 HH11 ARG A 10 19.388 8.920 -9.290 1.00 52.44 H new ATOM 0 HH12 ARG A 10 20.114 9.404 -10.827 1.00 52.44 H new ATOM 0 HH21 ARG A 10 23.142 7.694 -10.246 1.00 41.30 H new ATOM 0 HH22 ARG A 10 22.230 8.713 -11.366 1.00 41.30 H new ATOM 152 N ARG A 11 17.043 4.942 -3.815 1.00 1.43 N ATOM 153 CA ARG A 11 15.958 5.177 -2.870 1.00 33.11 C ATOM 154 C ARG A 11 16.249 4.507 -1.530 1.00 73.23 C ATOM 155 O ARG A 11 15.887 5.025 -0.475 1.00 14.51 O ATOM 156 CB ARG A 11 14.637 4.654 -3.438 1.00 31.03 C ATOM 157 CG ARG A 11 13.442 4.909 -2.534 1.00 20.25 C ATOM 158 CD ARG A 11 12.898 6.317 -2.714 1.00 14.35 C ATOM 159 NE ARG A 11 11.472 6.397 -2.405 1.00 24.31 N ATOM 160 CZ ARG A 11 10.686 7.386 -2.813 1.00 40.34 C ATOM 161 NH1 ARG A 11 11.184 8.375 -3.544 1.00 32.33 N ATOM 162 NH2 ARG A 11 9.399 7.388 -2.492 1.00 54.30 N ATOM 0 H ARG A 11 16.771 4.424 -4.650 1.00 1.43 H new ATOM 0 HA ARG A 11 15.876 6.252 -2.709 1.00 33.11 H new ATOM 0 HB2 ARG A 11 14.456 5.122 -4.406 1.00 31.03 H new ATOM 0 HB3 ARG A 11 14.726 3.582 -3.615 1.00 31.03 H new ATOM 0 HG2 ARG A 11 12.658 4.184 -2.753 1.00 20.25 H new ATOM 0 HG3 ARG A 11 13.733 4.760 -1.494 1.00 20.25 H new ATOM 0 HD2 ARG A 11 13.448 7.003 -2.069 1.00 14.35 H new ATOM 0 HD3 ARG A 11 13.065 6.642 -3.741 1.00 14.35 H new ATOM 0 HE ARG A 11 11.058 5.652 -1.845 1.00 24.31 H new ATOM 0 HH11 ARG A 11 12.173 8.377 -3.794 1.00 32.33 H new ATOM 0 HH12 ARG A 11 10.578 9.134 -3.856 1.00 32.33 H new ATOM 0 HH21 ARG A 11 9.012 6.629 -1.931 1.00 54.30 H new ATOM 0 HH22 ARG A 11 8.796 8.149 -2.806 1.00 54.30 H new ATOM 176 N GLU A 12 16.904 3.351 -1.582 1.00 43.44 N ATOM 177 CA GLU A 12 17.242 2.610 -0.373 1.00 1.42 C ATOM 178 C GLU A 12 18.355 3.311 0.402 1.00 52.14 C ATOM 179 O GLU A 12 18.242 3.531 1.608 1.00 64.30 O ATOM 180 CB GLU A 12 17.671 1.184 -0.725 1.00 14.34 C ATOM 181 CG GLU A 12 17.528 0.204 0.428 1.00 42.23 C ATOM 182 CD GLU A 12 18.780 0.120 1.280 1.00 72.44 C ATOM 183 OE1 GLU A 12 18.925 0.948 2.203 1.00 22.21 O ATOM 184 OE2 GLU A 12 19.614 -0.774 1.023 1.00 15.22 O ATOM 0 H GLU A 12 17.211 2.908 -2.448 1.00 43.44 H new ATOM 0 HA GLU A 12 16.354 2.569 0.257 1.00 1.42 H new ATOM 0 HB2 GLU A 12 17.075 0.831 -1.567 1.00 14.34 H new ATOM 0 HB3 GLU A 12 18.710 1.197 -1.053 1.00 14.34 H new ATOM 0 HG2 GLU A 12 16.687 0.504 1.053 1.00 42.23 H new ATOM 0 HG3 GLU A 12 17.295 -0.785 0.033 1.00 42.23 H new ATOM 191 N ILE A 13 19.428 3.659 -0.301 1.00 30.44 N ATOM 192 CA ILE A 13 20.561 4.334 0.320 1.00 15.40 C ATOM 193 C ILE A 13 20.149 5.688 0.889 1.00 34.20 C ATOM 194 O ILE A 13 20.656 6.117 1.925 1.00 53.53 O ATOM 195 CB ILE A 13 21.711 4.540 -0.682 1.00 45.33 C ATOM 196 CG1 ILE A 13 22.176 3.194 -1.243 1.00 11.44 C ATOM 197 CG2 ILE A 13 22.868 5.271 -0.017 1.00 45.15 C ATOM 198 CD1 ILE A 13 22.947 3.313 -2.539 1.00 12.03 C ATOM 0 H ILE A 13 19.536 3.485 -1.300 1.00 30.44 H new ATOM 0 HA ILE A 13 20.906 3.692 1.130 1.00 15.40 H new ATOM 0 HB ILE A 13 21.348 5.151 -1.509 1.00 45.33 H new ATOM 0 HG12 ILE A 13 22.802 2.697 -0.502 1.00 11.44 H new ATOM 0 HG13 ILE A 13 21.306 2.557 -1.404 1.00 11.44 H new ATOM 0 HG21 ILE A 13 23.674 5.409 -0.738 1.00 45.15 H new ATOM 0 HG22 ILE A 13 22.528 6.244 0.338 1.00 45.15 H new ATOM 0 HG23 ILE A 13 23.233 4.684 0.826 1.00 45.15 H new ATOM 0 HD11 ILE A 13 23.245 2.321 -2.878 1.00 12.03 H new ATOM 0 HD12 ILE A 13 22.317 3.781 -3.296 1.00 12.03 H new ATOM 0 HD13 ILE A 13 23.836 3.923 -2.379 1.00 12.03 H new ATOM 210 N ALA A 14 19.224 6.354 0.205 1.00 1.44 N ATOM 211 CA ALA A 14 18.741 7.657 0.645 1.00 53.44 C ATOM 212 C ALA A 14 17.900 7.533 1.910 1.00 34.25 C ATOM 213 O ALA A 14 18.028 8.336 2.835 1.00 54.11 O ATOM 214 CB ALA A 14 17.936 8.323 -0.463 1.00 23.55 C ATOM 0 H ALA A 14 18.795 6.013 -0.655 1.00 1.44 H new ATOM 0 HA ALA A 14 19.606 8.278 0.875 1.00 53.44 H new ATOM 0 HB1 ALA A 14 17.581 9.295 -0.121 1.00 23.55 H new ATOM 0 HB2 ALA A 14 18.567 8.456 -1.342 1.00 23.55 H new ATOM 0 HB3 ALA A 14 17.083 7.695 -0.720 1.00 23.55 H new ATOM 220 N CYS A 15 17.039 6.521 1.946 1.00 55.41 N ATOM 221 CA CYS A 15 16.175 6.292 3.098 1.00 71.33 C ATOM 222 C CYS A 15 16.987 5.824 4.302 1.00 61.21 C ATOM 223 O CYS A 15 16.726 6.226 5.435 1.00 55.13 O ATOM 224 CB CYS A 15 15.102 5.255 2.758 1.00 10.04 C ATOM 225 SG CYS A 15 13.550 5.970 2.128 1.00 52.41 S ATOM 0 H CYS A 15 16.921 5.846 1.190 1.00 55.41 H new ATOM 0 HA CYS A 15 15.692 7.235 3.352 1.00 71.33 H new ATOM 0 HB2 CYS A 15 15.501 4.566 2.013 1.00 10.04 H new ATOM 0 HB3 CYS A 15 14.883 4.668 3.650 1.00 10.04 H new ATOM 230 N GLY A 16 17.975 4.971 4.047 1.00 32.34 N ATOM 231 CA GLY A 16 18.810 4.462 5.119 1.00 3.04 C ATOM 232 C GLY A 16 19.408 5.570 5.964 1.00 61.31 C ATOM 233 O GLY A 16 19.409 5.490 7.192 1.00 64.10 O ATOM 0 H GLY A 16 18.212 4.624 3.118 1.00 32.34 H new ATOM 0 HA2 GLY A 16 18.218 3.803 5.755 1.00 3.04 H new ATOM 0 HA3 GLY A 16 19.613 3.859 4.695 1.00 3.04 H new ATOM 237 N GLN A 17 19.919 6.605 5.304 1.00 33.45 N ATOM 238 CA GLN A 17 20.524 7.732 6.004 1.00 64.34 C ATOM 239 C GLN A 17 19.485 8.482 6.830 1.00 22.22 C ATOM 240 O GLN A 17 19.655 8.673 8.035 1.00 72.12 O ATOM 241 CB GLN A 17 21.183 8.684 5.004 1.00 1.54 C ATOM 242 CG GLN A 17 22.448 8.125 4.374 1.00 41.24 C ATOM 243 CD GLN A 17 23.344 9.208 3.805 1.00 62.42 C ATOM 244 OE1 GLN A 17 23.578 10.235 4.443 1.00 64.54 O ATOM 245 NE2 GLN A 17 23.852 8.983 2.598 1.00 14.03 N ATOM 0 H GLN A 17 19.926 6.686 4.287 1.00 33.45 H new ATOM 0 HA GLN A 17 21.285 7.342 6.680 1.00 64.34 H new ATOM 0 HB2 GLN A 17 20.469 8.921 4.216 1.00 1.54 H new ATOM 0 HB3 GLN A 17 21.422 9.620 5.509 1.00 1.54 H new ATOM 0 HG2 GLN A 17 23.001 7.557 5.122 1.00 41.24 H new ATOM 0 HG3 GLN A 17 22.177 7.429 3.580 1.00 41.24 H new ATOM 0 HE21 GLN A 17 23.631 8.118 2.105 1.00 14.03 H new ATOM 0 HE22 GLN A 17 24.463 9.676 2.164 1.00 14.03 H new ATOM 254 N CYS A 18 18.409 8.905 6.176 1.00 42.34 N ATOM 255 CA CYS A 18 17.342 9.635 6.849 1.00 50.51 C ATOM 256 C CYS A 18 16.779 8.825 8.013 1.00 53.02 C ATOM 257 O CYS A 18 16.344 9.385 9.019 1.00 33.23 O ATOM 258 CB CYS A 18 16.224 9.973 5.860 1.00 3.43 C ATOM 259 SG CYS A 18 16.577 11.415 4.804 1.00 13.21 S ATOM 0 H CYS A 18 18.253 8.755 5.179 1.00 42.34 H new ATOM 0 HA CYS A 18 17.761 10.561 7.243 1.00 50.51 H new ATOM 0 HB2 CYS A 18 16.041 9.107 5.224 1.00 3.43 H new ATOM 0 HB3 CYS A 18 15.305 10.160 6.416 1.00 3.43 H new ATOM 264 N ARG A 19 16.791 7.504 7.867 1.00 13.13 N ATOM 265 CA ARG A 19 16.281 6.616 8.905 1.00 14.53 C ATOM 266 C ARG A 19 17.048 6.808 10.210 1.00 65.20 C ATOM 267 O ARG A 19 16.473 6.742 11.296 1.00 13.02 O ATOM 268 CB ARG A 19 16.378 5.158 8.453 1.00 43.43 C ATOM 269 CG ARG A 19 15.970 4.160 9.523 1.00 35.31 C ATOM 270 CD ARG A 19 16.270 2.731 9.096 1.00 3.54 C ATOM 271 NE ARG A 19 15.218 1.805 9.505 1.00 52.02 N ATOM 272 CZ ARG A 19 15.395 0.493 9.614 1.00 42.13 C ATOM 273 NH1 ARG A 19 16.578 -0.044 9.347 1.00 53.25 N ATOM 274 NH2 ARG A 19 14.389 -0.285 9.991 1.00 14.43 N ATOM 0 H ARG A 19 17.148 7.025 7.040 1.00 13.13 H new ATOM 0 HA ARG A 19 15.234 6.866 9.079 1.00 14.53 H new ATOM 0 HB2 ARG A 19 15.747 5.016 7.576 1.00 43.43 H new ATOM 0 HB3 ARG A 19 17.403 4.949 8.145 1.00 43.43 H new ATOM 0 HG2 ARG A 19 16.499 4.382 10.450 1.00 35.31 H new ATOM 0 HG3 ARG A 19 14.905 4.263 9.731 1.00 35.31 H new ATOM 0 HD2 ARG A 19 16.385 2.693 8.013 1.00 3.54 H new ATOM 0 HD3 ARG A 19 17.219 2.415 9.529 1.00 3.54 H new ATOM 0 HE ARG A 19 14.296 2.186 9.719 1.00 52.02 H new ATOM 0 HH11 ARG A 19 17.354 0.551 9.057 1.00 53.25 H new ATOM 0 HH12 ARG A 19 16.711 -1.052 9.431 1.00 53.25 H new ATOM 0 HH21 ARG A 19 13.478 0.124 10.198 1.00 14.43 H new ATOM 0 HH22 ARG A 19 14.527 -1.292 10.074 1.00 14.43 H new ATOM 288 N ASP A 20 18.351 7.044 10.095 1.00 54.24 N ATOM 289 CA ASP A 20 19.198 7.246 11.264 1.00 33.45 C ATOM 290 C ASP A 20 19.101 8.684 11.765 1.00 75.54 C ATOM 291 O ASP A 20 18.876 8.926 12.951 1.00 41.14 O ATOM 292 CB ASP A 20 20.651 6.905 10.933 1.00 64.02 C ATOM 293 CG ASP A 20 20.906 5.411 10.914 1.00 60.42 C ATOM 294 OD1 ASP A 20 20.003 4.649 11.320 1.00 1.34 O ATOM 295 OD2 ASP A 20 22.008 5.002 10.492 1.00 52.34 O ATOM 0 H ASP A 20 18.843 7.100 9.203 1.00 54.24 H new ATOM 0 HA ASP A 20 18.848 6.581 12.054 1.00 33.45 H new ATOM 0 HB2 ASP A 20 20.908 7.327 9.961 1.00 64.02 H new ATOM 0 HB3 ASP A 20 21.307 7.373 11.667 1.00 64.02 H new ATOM 300 N LYS A 21 19.272 9.635 10.853 1.00 61.53 N ATOM 301 CA LYS A 21 19.204 11.049 11.200 1.00 51.14 C ATOM 302 C LYS A 21 17.847 11.396 11.805 1.00 44.13 C ATOM 303 O LYS A 21 17.762 11.832 12.953 1.00 52.01 O ATOM 304 CB LYS A 21 19.458 11.912 9.961 1.00 35.23 C ATOM 305 CG LYS A 21 20.876 11.809 9.428 1.00 20.52 C ATOM 306 CD LYS A 21 21.872 12.479 10.360 1.00 70.05 C ATOM 307 CE LYS A 21 23.304 12.115 10.000 1.00 62.53 C ATOM 308 NZ LYS A 21 24.283 13.077 10.577 1.00 41.03 N ATOM 0 H LYS A 21 19.459 9.452 9.867 1.00 61.53 H new ATOM 0 HA LYS A 21 19.976 11.253 11.942 1.00 51.14 H new ATOM 0 HB2 LYS A 21 18.761 11.619 9.175 1.00 35.23 H new ATOM 0 HB3 LYS A 21 19.245 12.953 10.204 1.00 35.23 H new ATOM 0 HG2 LYS A 21 21.143 10.760 9.302 1.00 20.52 H new ATOM 0 HG3 LYS A 21 20.930 12.272 8.443 1.00 20.52 H new ATOM 0 HD2 LYS A 21 21.747 13.561 10.311 1.00 70.05 H new ATOM 0 HD3 LYS A 21 21.667 12.181 11.388 1.00 70.05 H new ATOM 0 HE2 LYS A 21 23.525 11.111 10.362 1.00 62.53 H new ATOM 0 HE3 LYS A 21 23.412 12.094 8.916 1.00 62.53 H new ATOM 0 HZ1 LYS A 21 25.247 12.794 10.309 1.00 41.03 H new ATOM 0 HZ2 LYS A 21 24.088 14.031 10.212 1.00 41.03 H new ATOM 0 HZ3 LYS A 21 24.198 13.079 11.614 1.00 41.03 H new ATOM 322 N VAL A 22 16.789 11.199 11.025 1.00 32.44 N ATOM 323 CA VAL A 22 15.436 11.488 11.486 1.00 50.23 C ATOM 324 C VAL A 22 15.152 10.809 12.821 1.00 64.23 C ATOM 325 O VAL A 22 14.361 11.301 13.625 1.00 73.20 O ATOM 326 CB VAL A 22 14.384 11.033 10.457 1.00 53.50 C ATOM 327 CG1 VAL A 22 12.979 11.318 10.968 1.00 65.21 C ATOM 328 CG2 VAL A 22 14.620 11.714 9.117 1.00 24.31 C ATOM 0 H VAL A 22 16.842 10.841 10.072 1.00 32.44 H new ATOM 0 HA VAL A 22 15.369 12.569 11.611 1.00 50.23 H new ATOM 0 HB VAL A 22 14.482 9.957 10.315 1.00 53.50 H new ATOM 0 HG11 VAL A 22 12.249 10.990 10.228 1.00 65.21 H new ATOM 0 HG12 VAL A 22 12.815 10.780 11.902 1.00 65.21 H new ATOM 0 HG13 VAL A 22 12.865 12.388 11.141 1.00 65.21 H new ATOM 0 HG21 VAL A 22 13.868 11.381 8.402 1.00 24.31 H new ATOM 0 HG22 VAL A 22 14.550 12.795 9.241 1.00 24.31 H new ATOM 0 HG23 VAL A 22 15.612 11.455 8.747 1.00 24.31 H new ATOM 338 N LYS A 23 15.805 9.674 13.051 1.00 13.42 N ATOM 339 CA LYS A 23 15.625 8.926 14.290 1.00 44.23 C ATOM 340 C LYS A 23 14.162 8.543 14.487 1.00 62.12 C ATOM 341 O LYS A 23 13.566 8.839 15.523 1.00 53.02 O ATOM 342 CB LYS A 23 16.113 9.751 15.483 1.00 32.01 C ATOM 343 CG LYS A 23 17.626 9.837 15.586 1.00 73.31 C ATOM 344 CD LYS A 23 18.079 9.995 17.028 1.00 54.03 C ATOM 345 CE LYS A 23 17.772 11.387 17.559 1.00 51.04 C ATOM 346 NZ LYS A 23 16.412 11.464 18.161 1.00 61.13 N ATOM 0 H LYS A 23 16.463 9.252 12.396 1.00 13.42 H new ATOM 0 HA LYS A 23 16.215 8.012 14.222 1.00 44.23 H new ATOM 0 HB2 LYS A 23 15.705 10.759 15.408 1.00 32.01 H new ATOM 0 HB3 LYS A 23 15.719 9.315 16.401 1.00 32.01 H new ATOM 0 HG2 LYS A 23 18.072 8.938 15.160 1.00 73.31 H new ATOM 0 HG3 LYS A 23 17.984 10.681 14.997 1.00 73.31 H new ATOM 0 HD2 LYS A 23 17.583 9.250 17.650 1.00 54.03 H new ATOM 0 HD3 LYS A 23 19.150 9.806 17.097 1.00 54.03 H new ATOM 0 HE2 LYS A 23 18.516 11.663 18.306 1.00 51.04 H new ATOM 0 HE3 LYS A 23 17.852 12.111 16.748 1.00 51.04 H new ATOM 0 HZ1 LYS A 23 16.370 12.266 18.822 1.00 61.13 H new ATOM 0 HZ2 LYS A 23 15.706 11.598 17.409 1.00 61.13 H new ATOM 0 HZ3 LYS A 23 16.209 10.582 18.673 1.00 61.13 H new ATOM 360 N THR A 24 13.589 7.881 13.487 1.00 75.22 N ATOM 361 CA THR A 24 12.196 7.457 13.551 1.00 73.45 C ATOM 362 C THR A 24 12.035 6.021 13.064 1.00 43.14 C ATOM 363 O THR A 24 12.287 5.719 11.897 1.00 42.41 O ATOM 364 CB THR A 24 11.289 8.376 12.710 1.00 4.02 C ATOM 365 OG1 THR A 24 11.360 9.718 13.204 1.00 2.22 O ATOM 366 CG2 THR A 24 9.847 7.893 12.745 1.00 64.12 C ATOM 0 H THR A 24 14.068 7.627 12.623 1.00 75.22 H new ATOM 0 HA THR A 24 11.895 7.520 14.597 1.00 73.45 H new ATOM 0 HB THR A 24 11.639 8.350 11.678 1.00 4.02 H new ATOM 0 HG1 THR A 24 10.928 10.324 12.567 1.00 2.22 H new ATOM 0 HG21 THR A 24 9.226 8.558 12.144 1.00 64.12 H new ATOM 0 HG22 THR A 24 9.792 6.882 12.342 1.00 64.12 H new ATOM 0 HG23 THR A 24 9.488 7.893 13.774 1.00 64.12 H new ATOM 374 N ASP A 25 11.614 5.140 13.964 1.00 62.42 N ATOM 375 CA ASP A 25 11.418 3.735 13.625 1.00 62.20 C ATOM 376 C ASP A 25 10.322 3.577 12.576 1.00 34.44 C ATOM 377 O ASP A 25 9.239 4.146 12.705 1.00 13.12 O ATOM 378 CB ASP A 25 11.064 2.931 14.877 1.00 71.21 C ATOM 379 CG ASP A 25 12.050 3.154 16.007 1.00 53.32 C ATOM 380 OD1 ASP A 25 13.174 2.616 15.928 1.00 35.13 O ATOM 381 OD2 ASP A 25 11.697 3.867 16.970 1.00 1.00 O ATOM 0 H ASP A 25 11.402 5.373 14.934 1.00 62.42 H new ATOM 0 HA ASP A 25 12.351 3.353 13.210 1.00 62.20 H new ATOM 0 HB2 ASP A 25 10.064 3.207 15.212 1.00 71.21 H new ATOM 0 HB3 ASP A 25 11.035 1.870 14.628 1.00 71.21 H new ATOM 386 N GLY A 26 10.611 2.799 11.537 1.00 11.31 N ATOM 387 CA GLY A 26 9.640 2.581 10.481 1.00 50.32 C ATOM 388 C GLY A 26 9.759 3.600 9.365 1.00 53.12 C ATOM 389 O GLY A 26 9.221 3.403 8.275 1.00 73.10 O ATOM 0 H GLY A 26 11.500 2.316 11.408 1.00 11.31 H new ATOM 0 HA2 GLY A 26 9.773 1.580 10.071 1.00 50.32 H new ATOM 0 HA3 GLY A 26 8.635 2.623 10.901 1.00 50.32 H new ATOM 393 N TYR A 27 10.463 4.693 9.636 1.00 22.03 N ATOM 394 CA TYR A 27 10.647 5.749 8.648 1.00 62.12 C ATOM 395 C TYR A 27 11.175 5.180 7.334 1.00 31.44 C ATOM 396 O TYR A 27 10.707 5.541 6.255 1.00 55.13 O ATOM 397 CB TYR A 27 11.610 6.812 9.179 1.00 22.23 C ATOM 398 CG TYR A 27 11.637 8.075 8.348 1.00 21.51 C ATOM 399 CD1 TYR A 27 10.655 9.046 8.494 1.00 54.32 C ATOM 400 CD2 TYR A 27 12.644 8.296 7.417 1.00 72.54 C ATOM 401 CE1 TYR A 27 10.675 10.201 7.736 1.00 15.41 C ATOM 402 CE2 TYR A 27 12.673 9.448 6.656 1.00 54.13 C ATOM 403 CZ TYR A 27 11.686 10.398 6.819 1.00 73.11 C ATOM 404 OH TYR A 27 11.710 11.547 6.062 1.00 70.32 O ATOM 0 H TYR A 27 10.916 4.871 10.532 1.00 22.03 H new ATOM 0 HA TYR A 27 9.677 6.209 8.461 1.00 62.12 H new ATOM 0 HB2 TYR A 27 11.330 7.066 10.201 1.00 22.23 H new ATOM 0 HB3 TYR A 27 12.615 6.392 9.219 1.00 22.23 H new ATOM 0 HD1 TYR A 27 9.862 8.896 9.212 1.00 54.32 H new ATOM 0 HD2 TYR A 27 13.418 7.554 7.286 1.00 72.54 H new ATOM 0 HE1 TYR A 27 9.903 10.946 7.861 1.00 15.41 H new ATOM 0 HE2 TYR A 27 13.464 9.604 5.937 1.00 54.13 H new ATOM 0 HH TYR A 27 12.456 12.113 6.350 1.00 70.32 H new ATOM 414 N PHE A 28 12.153 4.286 7.435 1.00 22.22 N ATOM 415 CA PHE A 28 12.746 3.665 6.256 1.00 4.34 C ATOM 416 C PHE A 28 11.682 2.967 5.415 1.00 14.33 C ATOM 417 O PHE A 28 11.661 3.094 4.191 1.00 71.53 O ATOM 418 CB PHE A 28 13.825 2.662 6.670 1.00 34.41 C ATOM 419 CG PHE A 28 14.350 1.841 5.527 1.00 34.32 C ATOM 420 CD1 PHE A 28 13.747 0.641 5.184 1.00 11.13 C ATOM 421 CD2 PHE A 28 15.446 2.269 4.795 1.00 35.34 C ATOM 422 CE1 PHE A 28 14.229 -0.117 4.134 1.00 54.54 C ATOM 423 CE2 PHE A 28 15.931 1.515 3.743 1.00 5.53 C ATOM 424 CZ PHE A 28 15.321 0.322 3.411 1.00 24.34 C ATOM 0 H PHE A 28 12.552 3.975 8.321 1.00 22.22 H new ATOM 0 HA PHE A 28 13.202 4.450 5.653 1.00 4.34 H new ATOM 0 HB2 PHE A 28 14.653 3.201 7.131 1.00 34.41 H new ATOM 0 HB3 PHE A 28 13.417 1.995 7.429 1.00 34.41 H new ATOM 0 HD1 PHE A 28 12.891 0.295 5.744 1.00 11.13 H new ATOM 0 HD2 PHE A 28 15.927 3.202 5.049 1.00 35.34 H new ATOM 0 HE1 PHE A 28 13.752 -1.052 3.879 1.00 54.54 H new ATOM 0 HE2 PHE A 28 16.787 1.859 3.181 1.00 5.53 H new ATOM 0 HZ PHE A 28 15.697 -0.267 2.587 1.00 24.34 H new ATOM 434 N TYR A 29 10.800 2.231 6.081 1.00 34.53 N ATOM 435 CA TYR A 29 9.734 1.509 5.396 1.00 15.41 C ATOM 436 C TYR A 29 8.633 2.465 4.943 1.00 24.52 C ATOM 437 O TYR A 29 7.898 2.178 3.999 1.00 31.35 O ATOM 438 CB TYR A 29 9.146 0.434 6.312 1.00 51.41 C ATOM 439 CG TYR A 29 7.905 -0.224 5.754 1.00 74.23 C ATOM 440 CD1 TYR A 29 7.998 -1.304 4.885 1.00 41.05 C ATOM 441 CD2 TYR A 29 6.638 0.233 6.097 1.00 40.04 C ATOM 442 CE1 TYR A 29 6.867 -1.908 4.372 1.00 74.14 C ATOM 443 CE2 TYR A 29 5.501 -0.366 5.590 1.00 50.13 C ATOM 444 CZ TYR A 29 5.620 -1.436 4.727 1.00 5.33 C ATOM 445 OH TYR A 29 4.491 -2.036 4.220 1.00 51.34 O ATOM 0 H TYR A 29 10.802 2.118 7.095 1.00 34.53 H new ATOM 0 HA TYR A 29 10.162 1.031 4.515 1.00 15.41 H new ATOM 0 HB2 TYR A 29 9.902 -0.330 6.493 1.00 51.41 H new ATOM 0 HB3 TYR A 29 8.907 0.882 7.277 1.00 51.41 H new ATOM 0 HD1 TYR A 29 8.972 -1.678 4.606 1.00 41.05 H new ATOM 0 HD2 TYR A 29 6.541 1.071 6.772 1.00 40.04 H new ATOM 0 HE1 TYR A 29 6.958 -2.746 3.696 1.00 74.14 H new ATOM 0 HE2 TYR A 29 4.524 0.001 5.868 1.00 50.13 H new ATOM 0 HH TYR A 29 3.695 -1.584 4.570 1.00 51.34 H new ATOM 455 N GLU A 30 8.529 3.602 5.624 1.00 71.32 N ATOM 456 CA GLU A 30 7.519 4.600 5.292 1.00 72.30 C ATOM 457 C GLU A 30 7.900 5.359 4.024 1.00 30.13 C ATOM 458 O GLU A 30 7.123 5.429 3.072 1.00 50.04 O ATOM 459 CB GLU A 30 7.339 5.581 6.452 1.00 35.44 C ATOM 460 CG GLU A 30 6.164 6.527 6.272 1.00 11.41 C ATOM 461 CD GLU A 30 5.866 7.332 7.522 1.00 0.13 C ATOM 462 OE1 GLU A 30 6.725 8.145 7.924 1.00 34.11 O ATOM 463 OE2 GLU A 30 4.773 7.149 8.099 1.00 63.23 O ATOM 0 H GLU A 30 9.131 3.855 6.408 1.00 71.32 H new ATOM 0 HA GLU A 30 6.577 4.081 5.115 1.00 72.30 H new ATOM 0 HB2 GLU A 30 7.203 5.018 7.375 1.00 35.44 H new ATOM 0 HB3 GLU A 30 8.251 6.166 6.567 1.00 35.44 H new ATOM 0 HG2 GLU A 30 6.374 7.208 5.447 1.00 11.41 H new ATOM 0 HG3 GLU A 30 5.280 5.953 5.994 1.00 11.41 H new ATOM 470 N CYS A 31 9.101 5.927 4.021 1.00 63.34 N ATOM 471 CA CYS A 31 9.587 6.682 2.872 1.00 1.01 C ATOM 472 C CYS A 31 9.686 5.791 1.637 1.00 23.24 C ATOM 473 O CYS A 31 9.571 6.263 0.506 1.00 11.21 O ATOM 474 CB CYS A 31 10.953 7.298 3.181 1.00 21.11 C ATOM 475 SG CYS A 31 12.239 6.080 3.607 1.00 71.32 S ATOM 0 H CYS A 31 9.756 5.879 4.801 1.00 63.34 H new ATOM 0 HA CYS A 31 8.874 7.480 2.666 1.00 1.01 H new ATOM 0 HB2 CYS A 31 11.284 7.873 2.316 1.00 21.11 H new ATOM 0 HB3 CYS A 31 10.844 8.000 4.008 1.00 21.11 H new ATOM 480 N CYS A 32 9.901 4.499 1.863 1.00 73.12 N ATOM 481 CA CYS A 32 10.016 3.540 0.770 1.00 12.35 C ATOM 482 C CYS A 32 8.702 3.432 0.001 1.00 44.30 C ATOM 483 O CYS A 32 8.685 3.054 -1.171 1.00 42.51 O ATOM 484 CB CYS A 32 10.418 2.166 1.310 1.00 11.31 C ATOM 485 SG CYS A 32 12.218 1.893 1.381 1.00 74.23 S ATOM 0 H CYS A 32 9.999 4.092 2.793 1.00 73.12 H new ATOM 0 HA CYS A 32 10.788 3.895 0.087 1.00 12.35 H new ATOM 0 HB2 CYS A 32 10.003 2.045 2.311 1.00 11.31 H new ATOM 0 HB3 CYS A 32 9.969 1.395 0.683 1.00 11.31 H new ATOM 490 N THR A 33 7.602 3.767 0.668 1.00 5.15 N ATOM 491 CA THR A 33 6.285 3.707 0.049 1.00 14.21 C ATOM 492 C THR A 33 5.534 5.022 0.226 1.00 51.13 C ATOM 493 O THR A 33 4.309 5.068 0.113 1.00 11.52 O ATOM 494 CB THR A 33 5.438 2.563 0.638 1.00 24.12 C ATOM 495 OG1 THR A 33 5.117 2.845 2.005 1.00 55.03 O ATOM 496 CG2 THR A 33 6.182 1.239 0.550 1.00 24.01 C ATOM 0 H THR A 33 7.598 4.083 1.638 1.00 5.15 H new ATOM 0 HA THR A 33 6.444 3.522 -1.013 1.00 14.21 H new ATOM 0 HB THR A 33 4.519 2.485 0.058 1.00 24.12 H new ATOM 0 HG1 THR A 33 4.577 2.114 2.372 1.00 55.03 H new ATOM 0 HG21 THR A 33 5.565 0.446 0.972 1.00 24.01 H new ATOM 0 HG22 THR A 33 6.400 1.013 -0.494 1.00 24.01 H new ATOM 0 HG23 THR A 33 7.115 1.308 1.109 1.00 24.01 H new ATOM 504 N SER A 34 6.276 6.090 0.502 1.00 21.53 N ATOM 505 CA SER A 34 5.680 7.406 0.698 1.00 75.34 C ATOM 506 C SER A 34 6.453 8.472 -0.072 1.00 10.33 C ATOM 507 O SER A 34 7.543 8.877 0.333 1.00 51.31 O ATOM 508 CB SER A 34 5.646 7.758 2.186 1.00 72.10 C ATOM 509 OG SER A 34 4.796 8.866 2.429 1.00 44.03 O ATOM 0 H SER A 34 7.292 6.069 0.595 1.00 21.53 H new ATOM 0 HA SER A 34 4.659 7.376 0.317 1.00 75.34 H new ATOM 0 HB2 SER A 34 5.300 6.898 2.759 1.00 72.10 H new ATOM 0 HB3 SER A 34 6.654 7.986 2.532 1.00 72.10 H new ATOM 0 HG SER A 34 5.167 9.410 3.155 1.00 44.03 H new ATOM 515 N ASP A 35 5.881 8.923 -1.183 1.00 20.42 N ATOM 516 CA ASP A 35 6.515 9.943 -2.010 1.00 11.04 C ATOM 517 C ASP A 35 6.598 11.272 -1.265 1.00 31.33 C ATOM 518 O ASP A 35 7.554 12.029 -1.431 1.00 10.14 O ATOM 519 CB ASP A 35 5.741 10.124 -3.316 1.00 40.34 C ATOM 520 CG ASP A 35 6.038 9.029 -4.322 1.00 4.40 C ATOM 521 OD1 ASP A 35 5.944 7.841 -3.950 1.00 4.21 O ATOM 522 OD2 ASP A 35 6.366 9.361 -5.481 1.00 21.31 O ATOM 0 H ASP A 35 4.979 8.598 -1.532 1.00 20.42 H new ATOM 0 HA ASP A 35 7.528 9.612 -2.240 1.00 11.04 H new ATOM 0 HB2 ASP A 35 4.672 10.137 -3.103 1.00 40.34 H new ATOM 0 HB3 ASP A 35 5.991 11.091 -3.752 1.00 40.34 H new ATOM 527 N SER A 36 5.589 11.548 -0.444 1.00 43.43 N ATOM 528 CA SER A 36 5.546 12.788 0.322 1.00 33.15 C ATOM 529 C SER A 36 6.643 12.810 1.382 1.00 45.43 C ATOM 530 O SER A 36 7.410 13.769 1.479 1.00 0.32 O ATOM 531 CB SER A 36 4.177 12.954 0.986 1.00 23.12 C ATOM 532 OG SER A 36 3.135 12.889 0.029 1.00 72.33 O ATOM 0 H SER A 36 4.792 10.930 -0.293 1.00 43.43 H new ATOM 0 HA SER A 36 5.712 13.617 -0.366 1.00 33.15 H new ATOM 0 HB2 SER A 36 4.036 12.175 1.735 1.00 23.12 H new ATOM 0 HB3 SER A 36 4.136 13.910 1.508 1.00 23.12 H new ATOM 0 HG SER A 36 2.271 12.996 0.479 1.00 72.33 H new ATOM 538 N THR A 37 6.714 11.746 2.175 1.00 35.12 N ATOM 539 CA THR A 37 7.715 11.642 3.228 1.00 5.24 C ATOM 540 C THR A 37 9.122 11.821 2.669 1.00 40.33 C ATOM 541 O THR A 37 10.036 12.237 3.381 1.00 22.11 O ATOM 542 CB THR A 37 7.632 10.285 3.952 1.00 71.23 C ATOM 543 OG1 THR A 37 6.289 10.042 4.384 1.00 74.11 O ATOM 544 CG2 THR A 37 8.569 10.251 5.149 1.00 3.23 C ATOM 0 H THR A 37 6.089 10.943 2.107 1.00 35.12 H new ATOM 0 HA THR A 37 7.506 12.439 3.941 1.00 5.24 H new ATOM 0 HB THR A 37 7.935 9.506 3.252 1.00 71.23 H new ATOM 0 HG1 THR A 37 6.291 9.368 5.095 1.00 74.11 H new ATOM 0 HG21 THR A 37 8.492 9.283 5.644 1.00 3.23 H new ATOM 0 HG22 THR A 37 9.594 10.407 4.813 1.00 3.23 H new ATOM 0 HG23 THR A 37 8.293 11.039 5.850 1.00 3.23 H new ATOM 552 N PHE A 38 9.289 11.506 1.389 1.00 61.23 N ATOM 553 CA PHE A 38 10.586 11.632 0.733 1.00 34.22 C ATOM 554 C PHE A 38 10.976 13.099 0.578 1.00 23.30 C ATOM 555 O PHE A 38 12.157 13.446 0.615 1.00 12.32 O ATOM 556 CB PHE A 38 10.556 10.952 -0.638 1.00 0.55 C ATOM 557 CG PHE A 38 11.921 10.645 -1.184 1.00 30.13 C ATOM 558 CD1 PHE A 38 12.741 9.721 -0.556 1.00 52.00 C ATOM 559 CD2 PHE A 38 12.384 11.280 -2.325 1.00 4.14 C ATOM 560 CE1 PHE A 38 13.997 9.435 -1.056 1.00 43.32 C ATOM 561 CE2 PHE A 38 13.640 10.998 -2.830 1.00 14.24 C ATOM 562 CZ PHE A 38 14.448 10.076 -2.194 1.00 34.30 C ATOM 0 H PHE A 38 8.543 11.162 0.785 1.00 61.23 H new ATOM 0 HA PHE A 38 11.331 11.140 1.358 1.00 34.22 H new ATOM 0 HB2 PHE A 38 9.987 10.026 -0.563 1.00 0.55 H new ATOM 0 HB3 PHE A 38 10.028 11.595 -1.342 1.00 0.55 H new ATOM 0 HD1 PHE A 38 12.394 9.218 0.335 1.00 52.00 H new ATOM 0 HD2 PHE A 38 11.757 12.003 -2.825 1.00 4.14 H new ATOM 0 HE1 PHE A 38 14.625 8.711 -0.558 1.00 43.32 H new ATOM 0 HE2 PHE A 38 13.989 11.498 -3.721 1.00 14.24 H new ATOM 0 HZ PHE A 38 15.430 9.856 -2.585 1.00 34.30 H new ATOM 572 N LYS A 39 9.976 13.956 0.403 1.00 21.31 N ATOM 573 CA LYS A 39 10.212 15.386 0.243 1.00 63.53 C ATOM 574 C LYS A 39 11.065 15.928 1.385 1.00 25.30 C ATOM 575 O LYS A 39 12.102 16.551 1.158 1.00 43.54 O ATOM 576 CB LYS A 39 8.882 16.140 0.183 1.00 30.43 C ATOM 577 CG LYS A 39 8.084 15.867 -1.080 1.00 61.30 C ATOM 578 CD LYS A 39 6.755 16.604 -1.070 1.00 62.43 C ATOM 579 CE LYS A 39 6.933 18.078 -1.400 1.00 71.20 C ATOM 580 NZ LYS A 39 5.823 18.906 -0.852 1.00 43.33 N ATOM 0 H LYS A 39 8.993 13.685 0.368 1.00 21.31 H new ATOM 0 HA LYS A 39 10.751 15.537 -0.692 1.00 63.53 H new ATOM 0 HB2 LYS A 39 8.280 15.867 1.049 1.00 30.43 H new ATOM 0 HB3 LYS A 39 9.077 17.210 0.255 1.00 30.43 H new ATOM 0 HG2 LYS A 39 8.664 16.172 -1.951 1.00 61.30 H new ATOM 0 HG3 LYS A 39 7.906 14.796 -1.175 1.00 61.30 H new ATOM 0 HD2 LYS A 39 6.079 16.147 -1.793 1.00 62.43 H new ATOM 0 HD3 LYS A 39 6.289 16.503 -0.090 1.00 62.43 H new ATOM 0 HE2 LYS A 39 7.882 18.429 -0.995 1.00 71.20 H new ATOM 0 HE3 LYS A 39 6.981 18.205 -2.481 1.00 71.20 H new ATOM 0 HZ1 LYS A 39 5.980 19.904 -1.098 1.00 43.33 H new ATOM 0 HZ2 LYS A 39 4.920 18.588 -1.258 1.00 43.33 H new ATOM 0 HZ3 LYS A 39 5.793 18.805 0.183 1.00 43.33 H new ATOM 594 N LYS A 40 10.624 15.685 2.614 1.00 34.33 N ATOM 595 CA LYS A 40 11.347 16.146 3.793 1.00 23.41 C ATOM 596 C LYS A 40 12.737 15.520 3.857 1.00 2.42 C ATOM 597 O LYS A 40 13.736 16.219 4.037 1.00 75.44 O ATOM 598 CB LYS A 40 10.564 15.805 5.063 1.00 4.12 C ATOM 599 CG LYS A 40 9.306 16.637 5.244 1.00 44.14 C ATOM 600 CD LYS A 40 8.131 16.042 4.487 1.00 70.13 C ATOM 601 CE LYS A 40 6.805 16.579 5.004 1.00 23.34 C ATOM 602 NZ LYS A 40 6.644 18.031 4.716 1.00 25.14 N ATOM 0 H LYS A 40 9.768 15.170 2.820 1.00 34.33 H new ATOM 0 HA LYS A 40 11.457 17.228 3.721 1.00 23.41 H new ATOM 0 HB2 LYS A 40 10.291 14.750 5.039 1.00 4.12 H new ATOM 0 HB3 LYS A 40 11.211 15.948 5.928 1.00 4.12 H new ATOM 0 HG2 LYS A 40 9.061 16.703 6.304 1.00 44.14 H new ATOM 0 HG3 LYS A 40 9.488 17.654 4.895 1.00 44.14 H new ATOM 0 HD2 LYS A 40 8.228 16.270 3.425 1.00 70.13 H new ATOM 0 HD3 LYS A 40 8.147 14.956 4.583 1.00 70.13 H new ATOM 0 HE2 LYS A 40 5.986 16.025 4.546 1.00 23.34 H new ATOM 0 HE3 LYS A 40 6.740 16.413 6.079 1.00 23.34 H new ATOM 0 HZ1 LYS A 40 5.728 18.358 5.084 1.00 25.14 H new ATOM 0 HZ2 LYS A 40 7.411 18.563 5.174 1.00 25.14 H new ATOM 0 HZ3 LYS A 40 6.680 18.187 3.688 1.00 25.14 H new ATOM 616 N CYS A 41 12.795 14.201 3.708 1.00 1.30 N ATOM 617 CA CYS A 41 14.062 13.482 3.748 1.00 63.43 C ATOM 618 C CYS A 41 15.045 14.053 2.730 1.00 52.53 C ATOM 619 O CYS A 41 16.247 14.124 2.985 1.00 74.10 O ATOM 620 CB CYS A 41 13.836 11.993 3.474 1.00 3.35 C ATOM 621 SG CYS A 41 15.371 11.031 3.283 1.00 42.14 S ATOM 0 H CYS A 41 11.979 13.608 3.558 1.00 1.30 H new ATOM 0 HA CYS A 41 14.487 13.602 4.744 1.00 63.43 H new ATOM 0 HB2 CYS A 41 13.253 11.568 4.291 1.00 3.35 H new ATOM 0 HB3 CYS A 41 13.239 11.888 2.568 1.00 3.35 H new ATOM 626 N GLN A 42 14.524 14.460 1.577 1.00 53.23 N ATOM 627 CA GLN A 42 15.355 15.025 0.520 1.00 1.34 C ATOM 628 C GLN A 42 15.974 16.347 0.963 1.00 11.02 C ATOM 629 O GLN A 42 17.094 16.680 0.576 1.00 62.22 O ATOM 630 CB GLN A 42 14.529 15.235 -0.750 1.00 44.41 C ATOM 631 CG GLN A 42 14.395 13.984 -1.602 1.00 71.41 C ATOM 632 CD GLN A 42 13.741 14.257 -2.942 1.00 14.20 C ATOM 633 OE1 GLN A 42 14.393 14.213 -3.985 1.00 44.11 O ATOM 634 NE2 GLN A 42 12.444 14.542 -2.921 1.00 32.13 N ATOM 0 H GLN A 42 13.531 14.409 1.351 1.00 53.23 H new ATOM 0 HA GLN A 42 16.160 14.321 0.309 1.00 1.34 H new ATOM 0 HB2 GLN A 42 13.534 15.584 -0.473 1.00 44.41 H new ATOM 0 HB3 GLN A 42 14.989 16.023 -1.346 1.00 44.41 H new ATOM 0 HG2 GLN A 42 15.383 13.553 -1.765 1.00 71.41 H new ATOM 0 HG3 GLN A 42 13.809 13.242 -1.061 1.00 71.41 H new ATOM 0 HE21 GLN A 42 11.942 14.568 -2.034 1.00 32.13 H new ATOM 0 HE22 GLN A 42 11.950 14.735 -3.792 1.00 32.13 H new ATOM 643 N ASP A 43 15.237 17.096 1.776 1.00 5.31 N ATOM 644 CA ASP A 43 15.714 18.382 2.272 1.00 2.04 C ATOM 645 C ASP A 43 16.837 18.190 3.287 1.00 45.33 C ATOM 646 O ASP A 43 17.821 18.932 3.287 1.00 20.14 O ATOM 647 CB ASP A 43 14.565 19.166 2.908 1.00 73.42 C ATOM 648 CG ASP A 43 14.808 20.662 2.895 1.00 15.03 C ATOM 649 OD1 ASP A 43 15.545 21.150 3.777 1.00 55.40 O ATOM 650 OD2 ASP A 43 14.260 21.345 2.004 1.00 32.04 O ATOM 0 H ASP A 43 14.308 16.835 2.105 1.00 5.31 H new ATOM 0 HA ASP A 43 16.105 18.947 1.426 1.00 2.04 H new ATOM 0 HB2 ASP A 43 13.640 18.946 2.375 1.00 73.42 H new ATOM 0 HB3 ASP A 43 14.427 18.832 3.936 1.00 73.42 H new ATOM 655 N LEU A 44 16.684 17.192 4.150 1.00 42.13 N ATOM 656 CA LEU A 44 17.685 16.903 5.171 1.00 42.02 C ATOM 657 C LEU A 44 19.030 16.565 4.535 1.00 73.51 C ATOM 658 O LEU A 44 20.057 17.149 4.882 1.00 63.52 O ATOM 659 CB LEU A 44 17.220 15.745 6.055 1.00 24.31 C ATOM 660 CG LEU A 44 15.822 15.881 6.659 1.00 22.42 C ATOM 661 CD1 LEU A 44 15.528 14.715 7.591 1.00 53.21 C ATOM 662 CD2 LEU A 44 15.687 17.204 7.398 1.00 31.12 C ATOM 0 H LEU A 44 15.876 16.569 4.163 1.00 42.13 H new ATOM 0 HA LEU A 44 17.809 17.794 5.786 1.00 42.02 H new ATOM 0 HB2 LEU A 44 17.252 14.829 5.465 1.00 24.31 H new ATOM 0 HB3 LEU A 44 17.935 15.625 6.869 1.00 24.31 H new ATOM 0 HG LEU A 44 15.093 15.865 5.849 1.00 22.42 H new ATOM 0 HD11 LEU A 44 14.529 14.828 8.012 1.00 53.21 H new ATOM 0 HD12 LEU A 44 15.583 13.780 7.033 1.00 53.21 H new ATOM 0 HD13 LEU A 44 16.262 14.700 8.397 1.00 53.21 H new ATOM 0 HD21 LEU A 44 14.686 17.284 7.821 1.00 31.12 H new ATOM 0 HD22 LEU A 44 16.425 17.250 8.199 1.00 31.12 H new ATOM 0 HD23 LEU A 44 15.854 18.027 6.704 1.00 31.12 H new ATOM 674 N LEU A 45 19.015 15.620 3.601 1.00 24.32 N ATOM 675 CA LEU A 45 20.234 15.205 2.914 1.00 35.42 C ATOM 676 C LEU A 45 20.851 16.370 2.148 1.00 1.34 C ATOM 677 O LEU A 45 22.059 16.400 1.910 1.00 31.01 O ATOM 678 CB LEU A 45 19.934 14.051 1.955 1.00 12.21 C ATOM 679 CG LEU A 45 19.248 12.829 2.568 1.00 4.41 C ATOM 680 CD1 LEU A 45 18.803 11.865 1.480 1.00 43.03 C ATOM 681 CD2 LEU A 45 20.178 12.134 3.552 1.00 51.11 C ATOM 0 H LEU A 45 18.173 15.127 3.302 1.00 24.32 H new ATOM 0 HA LEU A 45 20.949 14.869 3.665 1.00 35.42 H new ATOM 0 HB2 LEU A 45 19.305 14.429 1.149 1.00 12.21 H new ATOM 0 HB3 LEU A 45 20.872 13.728 1.503 1.00 12.21 H new ATOM 0 HG LEU A 45 18.364 13.165 3.110 1.00 4.41 H new ATOM 0 HD11 LEU A 45 18.317 11.002 1.935 1.00 43.03 H new ATOM 0 HD12 LEU A 45 18.101 12.367 0.814 1.00 43.03 H new ATOM 0 HD13 LEU A 45 19.671 11.534 0.910 1.00 43.03 H new ATOM 0 HD21 LEU A 45 19.674 11.267 3.979 1.00 51.11 H new ATOM 0 HD22 LEU A 45 21.080 11.810 3.033 1.00 51.11 H new ATOM 0 HD23 LEU A 45 20.447 12.826 4.350 1.00 51.11 H new ATOM 693 N HIS A 46 20.015 17.331 1.767 1.00 33.50 N ATOM 694 CA HIS A 46 20.479 18.501 1.031 1.00 60.25 C ATOM 695 C HIS A 46 20.572 19.717 1.946 1.00 2.45 C ATOM 696 O HIS A 46 21.139 20.745 1.573 1.00 10.03 O ATOM 697 CB HIS A 46 19.540 18.799 -0.139 1.00 24.00 C ATOM 698 CG HIS A 46 19.710 17.864 -1.297 1.00 4.32 C ATOM 699 ND1 HIS A 46 18.990 17.977 -2.467 1.00 43.33 N ATOM 700 CD2 HIS A 46 20.526 16.796 -1.460 1.00 50.42 C ATOM 701 CE1 HIS A 46 19.354 17.018 -3.300 1.00 3.41 C ATOM 702 NE2 HIS A 46 20.285 16.288 -2.713 1.00 44.20 N ATOM 0 H HIS A 46 19.013 17.322 1.956 1.00 33.50 H new ATOM 0 HA HIS A 46 21.474 18.284 0.643 1.00 60.25 H new ATOM 0 HB2 HIS A 46 18.509 18.747 0.211 1.00 24.00 H new ATOM 0 HB3 HIS A 46 19.710 19.820 -0.479 1.00 24.00 H new ATOM 0 HD2 HIS A 46 21.234 16.415 -0.739 1.00 50.42 H new ATOM 0 HE1 HIS A 46 18.958 16.858 -4.292 1.00 3.41 H new ATOM 0 HE2 HIS A 46 20.750 15.478 -3.124 1.00 44.20 H new