USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=8 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 Single : A 7 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.38) USER MOD Single : A 8 SER OG : rot 170:sc= -0.465 USER MOD Single : A 17 GLN : amide:sc= -0.0671 K(o=-0.067,f=-1.2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.07 USER MOD Single : A 27 TYR OH : rot 100:sc= -0.705 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -72:sc= 0.0442 USER MOD Single : A 34 SER OG : rot 89:sc= 0.941 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0718 USER MOD Single : A 37 THR OG1 : rot -160:sc= -0.14 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= -0.04 X(o=-0.04,f=-0.1) USER MOD Single : A 46 HIS : no HD1:sc= -0.13 X(o=-0.13,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 11.572 0.767 -2.942 1.00 3.33 N ATOM 60 CA CYS A 5 13.001 0.638 -2.681 1.00 70.04 C ATOM 61 C CYS A 5 13.547 -0.658 -3.274 1.00 33.00 C ATOM 62 O CYS A 5 14.721 -0.742 -3.633 1.00 13.53 O ATOM 63 CB CYS A 5 13.272 0.677 -1.176 1.00 40.32 C ATOM 64 SG CYS A 5 13.168 2.343 -0.445 1.00 64.33 S ATOM 0 HA CYS A 5 13.509 1.477 -3.156 1.00 70.04 H new ATOM 0 HB2 CYS A 5 12.558 0.025 -0.672 1.00 40.32 H new ATOM 0 HB3 CYS A 5 14.265 0.270 -0.986 1.00 40.32 H new ATOM 69 N GLU A 6 12.685 -1.666 -3.373 1.00 43.22 N ATOM 70 CA GLU A 6 13.082 -2.957 -3.922 1.00 33.44 C ATOM 71 C GLU A 6 13.600 -2.807 -5.349 1.00 0.51 C ATOM 72 O GLU A 6 14.515 -3.515 -5.766 1.00 70.12 O ATOM 73 CB GLU A 6 11.902 -3.931 -3.896 1.00 74.12 C ATOM 74 CG GLU A 6 12.318 -5.389 -3.803 1.00 74.53 C ATOM 75 CD GLU A 6 11.210 -6.340 -4.215 1.00 40.55 C ATOM 76 OE1 GLU A 6 10.404 -5.967 -5.093 1.00 53.30 O ATOM 77 OE2 GLU A 6 11.150 -7.457 -3.660 1.00 1.50 O ATOM 0 H GLU A 6 11.709 -1.613 -3.081 1.00 43.22 H new ATOM 0 HA GLU A 6 13.886 -3.354 -3.303 1.00 33.44 H new ATOM 0 HB2 GLU A 6 11.262 -3.690 -3.048 1.00 74.12 H new ATOM 0 HB3 GLU A 6 11.305 -3.789 -4.797 1.00 74.12 H new ATOM 0 HG2 GLU A 6 13.189 -5.555 -4.437 1.00 74.53 H new ATOM 0 HG3 GLU A 6 12.621 -5.612 -2.780 1.00 74.53 H new ATOM 84 N ASN A 7 13.007 -1.878 -6.092 1.00 41.04 N ATOM 85 CA ASN A 7 13.408 -1.634 -7.473 1.00 75.14 C ATOM 86 C ASN A 7 14.390 -0.470 -7.557 1.00 61.05 C ATOM 87 O ASN A 7 15.201 -0.394 -8.480 1.00 64.51 O ATOM 88 CB ASN A 7 12.180 -1.343 -8.339 1.00 34.24 C ATOM 89 CG ASN A 7 11.292 -0.269 -7.740 1.00 31.21 C ATOM 90 OD1 ASN A 7 10.379 -0.562 -6.968 1.00 73.10 O ATOM 91 ND2 ASN A 7 11.557 0.983 -8.095 1.00 30.24 N ATOM 0 H ASN A 7 12.248 -1.282 -5.761 1.00 41.04 H new ATOM 0 HA ASN A 7 13.903 -2.531 -7.845 1.00 75.14 H new ATOM 0 HB2 ASN A 7 12.504 -1.031 -9.332 1.00 34.24 H new ATOM 0 HB3 ASN A 7 11.603 -2.259 -8.466 1.00 34.24 H new ATOM 0 HD21 ASN A 7 10.993 1.748 -7.725 1.00 30.24 H new ATOM 0 HD22 ASN A 7 12.324 1.179 -8.738 1.00 30.24 H new ATOM 98 N SER A 8 14.311 0.435 -6.587 1.00 41.13 N ATOM 99 CA SER A 8 15.191 1.597 -6.553 1.00 11.52 C ATOM 100 C SER A 8 16.259 1.439 -5.475 1.00 30.50 C ATOM 101 O SER A 8 15.988 1.611 -4.286 1.00 2.02 O ATOM 102 CB SER A 8 14.380 2.870 -6.300 1.00 22.13 C ATOM 103 OG SER A 8 15.179 4.027 -6.476 1.00 0.14 O ATOM 0 H SER A 8 13.647 0.386 -5.814 1.00 41.13 H new ATOM 0 HA SER A 8 15.686 1.675 -7.521 1.00 11.52 H new ATOM 0 HB2 SER A 8 13.530 2.904 -6.981 1.00 22.13 H new ATOM 0 HB3 SER A 8 13.977 2.853 -5.287 1.00 22.13 H new ATOM 0 HG SER A 8 14.608 4.823 -6.468 1.00 0.14 H new ATOM 109 N LEU A 9 17.474 1.109 -5.899 1.00 72.52 N ATOM 110 CA LEU A 9 18.585 0.926 -4.972 1.00 33.35 C ATOM 111 C LEU A 9 18.968 2.247 -4.313 1.00 55.43 C ATOM 112 O LEU A 9 19.326 2.285 -3.136 1.00 61.01 O ATOM 113 CB LEU A 9 19.793 0.338 -5.702 1.00 24.32 C ATOM 114 CG LEU A 9 20.535 1.286 -6.644 1.00 41.50 C ATOM 115 CD1 LEU A 9 21.642 2.019 -5.902 1.00 22.44 C ATOM 116 CD2 LEU A 9 21.102 0.523 -7.832 1.00 54.13 C ATOM 0 H LEU A 9 17.715 0.963 -6.879 1.00 72.52 H new ATOM 0 HA LEU A 9 18.266 0.232 -4.194 1.00 33.35 H new ATOM 0 HB2 LEU A 9 20.499 -0.028 -4.957 1.00 24.32 H new ATOM 0 HB3 LEU A 9 19.460 -0.526 -6.277 1.00 24.32 H new ATOM 0 HG LEU A 9 19.825 2.024 -7.017 1.00 41.50 H new ATOM 0 HD11 LEU A 9 22.159 2.689 -6.589 1.00 22.44 H new ATOM 0 HD12 LEU A 9 21.211 2.598 -5.085 1.00 22.44 H new ATOM 0 HD13 LEU A 9 22.351 1.296 -5.499 1.00 22.44 H new ATOM 0 HD21 LEU A 9 21.627 1.214 -8.492 1.00 54.13 H new ATOM 0 HD22 LEU A 9 21.797 -0.238 -7.477 1.00 54.13 H new ATOM 0 HD23 LEU A 9 20.289 0.046 -8.379 1.00 54.13 H new ATOM 128 N ARG A 10 18.887 3.330 -5.080 1.00 71.32 N ATOM 129 CA ARG A 10 19.224 4.654 -4.571 1.00 71.32 C ATOM 130 C ARG A 10 18.217 5.103 -3.516 1.00 41.03 C ATOM 131 O ARG A 10 18.560 5.837 -2.589 1.00 63.13 O ATOM 132 CB ARG A 10 19.266 5.668 -5.716 1.00 23.13 C ATOM 133 CG ARG A 10 20.637 5.804 -6.358 1.00 2.41 C ATOM 134 CD ARG A 10 20.674 6.953 -7.354 1.00 10.35 C ATOM 135 NE ARG A 10 21.806 6.847 -8.270 1.00 2.41 N ATOM 136 CZ ARG A 10 21.877 7.494 -9.428 1.00 71.54 C ATOM 137 NH1 ARG A 10 20.886 8.288 -9.810 1.00 4.13 N ATOM 138 NH2 ARG A 10 22.941 7.346 -10.208 1.00 35.11 N ATOM 0 H ARG A 10 18.591 3.316 -6.056 1.00 71.32 H new ATOM 0 HA ARG A 10 20.209 4.598 -4.108 1.00 71.32 H new ATOM 0 HB2 ARG A 10 18.545 5.373 -6.478 1.00 23.13 H new ATOM 0 HB3 ARG A 10 18.952 6.642 -5.340 1.00 23.13 H new ATOM 0 HG2 ARG A 10 21.388 5.967 -5.585 1.00 2.41 H new ATOM 0 HG3 ARG A 10 20.897 4.874 -6.864 1.00 2.41 H new ATOM 0 HD2 ARG A 10 19.746 6.968 -7.925 1.00 10.35 H new ATOM 0 HD3 ARG A 10 20.731 7.898 -6.815 1.00 10.35 H new ATOM 0 HE ARG A 10 22.585 6.243 -8.006 1.00 2.41 H new ATOM 0 HH11 ARG A 10 20.066 8.403 -9.214 1.00 4.13 H new ATOM 0 HH12 ARG A 10 20.944 8.783 -10.700 1.00 4.13 H new ATOM 0 HH21 ARG A 10 23.705 6.735 -9.918 1.00 35.11 H new ATOM 0 HH22 ARG A 10 22.995 7.843 -11.097 1.00 35.11 H new ATOM 152 N ARG A 11 16.974 4.658 -3.665 1.00 33.12 N ATOM 153 CA ARG A 11 15.917 5.016 -2.726 1.00 70.53 C ATOM 154 C ARG A 11 16.180 4.405 -1.353 1.00 31.40 C ATOM 155 O ARG A 11 15.899 5.021 -0.326 1.00 33.55 O ATOM 156 CB ARG A 11 14.559 4.548 -3.253 1.00 14.45 C ATOM 157 CG ARG A 11 13.380 5.268 -2.618 1.00 75.04 C ATOM 158 CD ARG A 11 13.269 6.701 -3.115 1.00 73.13 C ATOM 159 NE ARG A 11 12.608 6.780 -4.416 1.00 25.34 N ATOM 160 CZ ARG A 11 12.726 7.816 -5.238 1.00 10.42 C ATOM 161 NH1 ARG A 11 13.475 8.856 -4.896 1.00 53.04 N ATOM 162 NH2 ARG A 11 12.094 7.814 -6.405 1.00 1.34 N ATOM 0 H ARG A 11 16.674 4.049 -4.426 1.00 33.12 H new ATOM 0 HA ARG A 11 15.906 6.101 -2.625 1.00 70.53 H new ATOM 0 HB2 ARG A 11 14.526 4.697 -4.332 1.00 14.45 H new ATOM 0 HB3 ARG A 11 14.459 3.477 -3.075 1.00 14.45 H new ATOM 0 HG2 ARG A 11 12.459 4.731 -2.845 1.00 75.04 H new ATOM 0 HG3 ARG A 11 13.492 5.265 -1.534 1.00 75.04 H new ATOM 0 HD2 ARG A 11 12.713 7.294 -2.389 1.00 73.13 H new ATOM 0 HD3 ARG A 11 14.265 7.138 -3.187 1.00 73.13 H new ATOM 0 HE ARG A 11 12.024 5.996 -4.709 1.00 25.34 H new ATOM 0 HH11 ARG A 11 13.962 8.861 -4.000 1.00 53.04 H new ATOM 0 HH12 ARG A 11 13.564 9.651 -5.529 1.00 53.04 H new ATOM 0 HH21 ARG A 11 11.517 7.016 -6.671 1.00 1.34 H new ATOM 0 HH22 ARG A 11 12.185 8.610 -7.036 1.00 1.34 H new ATOM 176 N GLU A 12 16.720 3.190 -1.345 1.00 21.02 N ATOM 177 CA GLU A 12 17.019 2.496 -0.098 1.00 2.03 C ATOM 178 C GLU A 12 18.170 3.174 0.640 1.00 41.41 C ATOM 179 O GLU A 12 18.057 3.502 1.822 1.00 75.25 O ATOM 180 CB GLU A 12 17.368 1.032 -0.374 1.00 3.12 C ATOM 181 CG GLU A 12 17.912 0.297 0.840 1.00 62.24 C ATOM 182 CD GLU A 12 17.528 -1.170 0.853 1.00 25.12 C ATOM 183 OE1 GLU A 12 16.317 -1.465 0.923 1.00 72.13 O ATOM 184 OE2 GLU A 12 18.439 -2.023 0.795 1.00 52.33 O ATOM 0 H GLU A 12 16.959 2.667 -2.187 1.00 21.02 H new ATOM 0 HA GLU A 12 16.131 2.538 0.533 1.00 2.03 H new ATOM 0 HB2 GLU A 12 16.477 0.516 -0.732 1.00 3.12 H new ATOM 0 HB3 GLU A 12 18.105 0.988 -1.176 1.00 3.12 H new ATOM 0 HG2 GLU A 12 18.998 0.385 0.857 1.00 62.24 H new ATOM 0 HG3 GLU A 12 17.540 0.774 1.746 1.00 62.24 H new ATOM 191 N ILE A 13 19.277 3.381 -0.066 1.00 12.34 N ATOM 192 CA ILE A 13 20.448 4.021 0.521 1.00 31.43 C ATOM 193 C ILE A 13 20.098 5.391 1.092 1.00 62.13 C ATOM 194 O ILE A 13 20.616 5.791 2.134 1.00 43.44 O ATOM 195 CB ILE A 13 21.579 4.180 -0.512 1.00 1.34 C ATOM 196 CG1 ILE A 13 21.956 2.820 -1.102 1.00 50.01 C ATOM 197 CG2 ILE A 13 22.791 4.840 0.128 1.00 3.33 C ATOM 198 CD1 ILE A 13 22.825 2.917 -2.336 1.00 71.04 C ATOM 0 H ILE A 13 19.387 3.115 -1.044 1.00 12.34 H new ATOM 0 HA ILE A 13 20.792 3.372 1.327 1.00 31.43 H new ATOM 0 HB ILE A 13 21.225 4.820 -1.321 1.00 1.34 H new ATOM 0 HG12 ILE A 13 22.479 2.237 -0.344 1.00 50.01 H new ATOM 0 HG13 ILE A 13 21.045 2.276 -1.351 1.00 50.01 H new ATOM 0 HG21 ILE A 13 23.582 4.946 -0.614 1.00 3.33 H new ATOM 0 HG22 ILE A 13 22.513 5.824 0.504 1.00 3.33 H new ATOM 0 HG23 ILE A 13 23.148 4.224 0.953 1.00 3.33 H new ATOM 0 HD11 ILE A 13 23.053 1.915 -2.700 1.00 71.04 H new ATOM 0 HD12 ILE A 13 22.296 3.473 -3.110 1.00 71.04 H new ATOM 0 HD13 ILE A 13 23.753 3.433 -2.088 1.00 71.04 H new ATOM 210 N ALA A 14 19.214 6.105 0.402 1.00 24.21 N ATOM 211 CA ALA A 14 18.792 7.429 0.842 1.00 61.32 C ATOM 212 C ALA A 14 17.936 7.342 2.101 1.00 73.15 C ATOM 213 O ALA A 14 18.133 8.099 3.051 1.00 15.33 O ATOM 214 CB ALA A 14 18.030 8.136 -0.269 1.00 63.24 C ATOM 0 H ALA A 14 18.777 5.789 -0.463 1.00 24.21 H new ATOM 0 HA ALA A 14 19.685 8.007 1.081 1.00 61.32 H new ATOM 0 HB1 ALA A 14 17.721 9.124 0.073 1.00 63.24 H new ATOM 0 HB2 ALA A 14 18.674 8.240 -1.143 1.00 63.24 H new ATOM 0 HB3 ALA A 14 17.149 7.552 -0.535 1.00 63.24 H new ATOM 220 N CYS A 15 16.984 6.414 2.100 1.00 1.43 N ATOM 221 CA CYS A 15 16.096 6.229 3.242 1.00 62.24 C ATOM 222 C CYS A 15 16.882 5.802 4.478 1.00 12.23 C ATOM 223 O CYS A 15 16.612 6.262 5.587 1.00 23.11 O ATOM 224 CB CYS A 15 15.027 5.184 2.918 1.00 72.33 C ATOM 225 SG CYS A 15 13.500 5.878 2.208 1.00 54.13 S ATOM 0 H CYS A 15 16.808 5.779 1.321 1.00 1.43 H new ATOM 0 HA CYS A 15 15.611 7.182 3.453 1.00 62.24 H new ATOM 0 HB2 CYS A 15 15.443 4.459 2.219 1.00 72.33 H new ATOM 0 HB3 CYS A 15 14.777 4.641 3.829 1.00 72.33 H new ATOM 230 N GLY A 16 17.856 4.919 4.279 1.00 50.44 N ATOM 231 CA GLY A 16 18.666 4.445 5.386 1.00 50.55 C ATOM 232 C GLY A 16 19.273 5.580 6.187 1.00 62.21 C ATOM 233 O GLY A 16 19.270 5.549 7.417 1.00 11.32 O ATOM 0 H GLY A 16 18.099 4.523 3.371 1.00 50.44 H new ATOM 0 HA2 GLY A 16 18.053 3.828 6.043 1.00 50.55 H new ATOM 0 HA3 GLY A 16 19.463 3.808 5.003 1.00 50.55 H new ATOM 237 N GLN A 17 19.797 6.582 5.488 1.00 30.22 N ATOM 238 CA GLN A 17 20.413 7.730 6.144 1.00 72.53 C ATOM 239 C GLN A 17 19.382 8.514 6.949 1.00 24.24 C ATOM 240 O GLN A 17 19.548 8.725 8.151 1.00 22.22 O ATOM 241 CB GLN A 17 21.070 8.643 5.108 1.00 64.13 C ATOM 242 CG GLN A 17 22.238 7.996 4.380 1.00 10.12 C ATOM 243 CD GLN A 17 23.113 9.007 3.666 1.00 3.35 C ATOM 244 OE1 GLN A 17 23.283 10.136 4.130 1.00 74.43 O ATOM 245 NE2 GLN A 17 23.676 8.608 2.532 1.00 75.42 N ATOM 0 H GLN A 17 19.807 6.622 4.469 1.00 30.22 H new ATOM 0 HA GLN A 17 21.177 7.360 6.828 1.00 72.53 H new ATOM 0 HB2 GLN A 17 20.321 8.947 4.377 1.00 64.13 H new ATOM 0 HB3 GLN A 17 21.419 9.549 5.604 1.00 64.13 H new ATOM 0 HG2 GLN A 17 22.843 7.438 5.095 1.00 10.12 H new ATOM 0 HG3 GLN A 17 21.856 7.276 3.656 1.00 10.12 H new ATOM 0 HE21 GLN A 17 23.508 7.664 2.184 1.00 75.42 H new ATOM 0 HE22 GLN A 17 24.276 9.245 2.009 1.00 75.42 H new ATOM 254 N CYS A 18 18.318 8.944 6.280 1.00 2.11 N ATOM 255 CA CYS A 18 17.260 9.706 6.933 1.00 45.23 C ATOM 256 C CYS A 18 16.674 8.928 8.107 1.00 24.40 C ATOM 257 O CYS A 18 16.243 9.514 9.100 1.00 20.41 O ATOM 258 CB CYS A 18 16.156 10.047 5.930 1.00 31.14 C ATOM 259 SG CYS A 18 16.333 11.687 5.158 1.00 14.33 S ATOM 0 H CYS A 18 18.165 8.778 5.285 1.00 2.11 H new ATOM 0 HA CYS A 18 17.694 10.630 7.314 1.00 45.23 H new ATOM 0 HB2 CYS A 18 16.144 9.288 5.147 1.00 31.14 H new ATOM 0 HB3 CYS A 18 15.192 9.998 6.436 1.00 31.14 H new ATOM 264 N ARG A 19 16.663 7.604 7.986 1.00 51.34 N ATOM 265 CA ARG A 19 16.129 6.745 9.036 1.00 44.31 C ATOM 266 C ARG A 19 16.873 6.967 10.350 1.00 40.13 C ATOM 267 O ARG A 19 16.276 6.931 11.426 1.00 24.00 O ATOM 268 CB ARG A 19 16.230 5.276 8.623 1.00 72.25 C ATOM 269 CG ARG A 19 15.722 4.310 9.680 1.00 31.41 C ATOM 270 CD ARG A 19 16.156 2.882 9.386 1.00 45.45 C ATOM 271 NE ARG A 19 17.292 2.475 10.209 1.00 72.01 N ATOM 272 CZ ARG A 19 17.190 2.152 11.493 1.00 13.04 C ATOM 273 NH1 ARG A 19 16.010 2.188 12.098 1.00 42.42 N ATOM 274 NH2 ARG A 19 18.269 1.791 12.176 1.00 50.22 N ATOM 0 H ARG A 19 17.018 7.103 7.171 1.00 51.34 H new ATOM 0 HA ARG A 19 15.080 7.003 9.183 1.00 44.31 H new ATOM 0 HB2 ARG A 19 15.664 5.126 7.704 1.00 72.25 H new ATOM 0 HB3 ARG A 19 17.270 5.041 8.398 1.00 72.25 H new ATOM 0 HG2 ARG A 19 16.096 4.611 10.659 1.00 31.41 H new ATOM 0 HG3 ARG A 19 14.634 4.358 9.726 1.00 31.41 H new ATOM 0 HD2 ARG A 19 15.320 2.205 9.562 1.00 45.45 H new ATOM 0 HD3 ARG A 19 16.421 2.793 8.333 1.00 45.45 H new ATOM 0 HE ARG A 19 18.214 2.437 9.774 1.00 72.01 H new ATOM 0 HH11 ARG A 19 15.178 2.464 11.577 1.00 42.42 H new ATOM 0 HH12 ARG A 19 15.935 1.939 13.084 1.00 42.42 H new ATOM 0 HH21 ARG A 19 19.178 1.761 11.715 1.00 50.22 H new ATOM 0 HH22 ARG A 19 18.189 1.543 13.162 1.00 50.22 H new ATOM 288 N ASP A 20 18.178 7.196 10.253 1.00 20.14 N ATOM 289 CA ASP A 20 19.003 7.424 11.434 1.00 44.12 C ATOM 290 C ASP A 20 18.902 8.874 11.896 1.00 53.41 C ATOM 291 O ASP A 20 18.614 9.147 13.061 1.00 2.55 O ATOM 292 CB ASP A 20 20.462 7.071 11.138 1.00 10.05 C ATOM 293 CG ASP A 20 21.272 6.852 12.401 1.00 11.53 C ATOM 294 OD1 ASP A 20 21.294 7.762 13.257 1.00 35.45 O ATOM 295 OD2 ASP A 20 21.883 5.772 12.534 1.00 63.02 O ATOM 0 H ASP A 20 18.687 7.229 9.370 1.00 20.14 H new ATOM 0 HA ASP A 20 18.636 6.780 12.233 1.00 44.12 H new ATOM 0 HB2 ASP A 20 20.498 6.170 10.526 1.00 10.05 H new ATOM 0 HB3 ASP A 20 20.915 7.872 10.553 1.00 10.05 H new ATOM 300 N LYS A 21 19.141 9.802 10.975 1.00 74.44 N ATOM 301 CA LYS A 21 19.076 11.225 11.286 1.00 61.41 C ATOM 302 C LYS A 21 17.717 11.592 11.874 1.00 25.10 C ATOM 303 O LYS A 21 17.631 12.108 12.988 1.00 22.35 O ATOM 304 CB LYS A 21 19.341 12.055 10.028 1.00 13.32 C ATOM 305 CG LYS A 21 20.817 12.238 9.719 1.00 14.24 C ATOM 306 CD LYS A 21 21.413 13.390 10.511 1.00 42.14 C ATOM 307 CE LYS A 21 22.908 13.521 10.263 1.00 23.12 C ATOM 308 NZ LYS A 21 23.384 14.917 10.467 1.00 3.04 N ATOM 0 H LYS A 21 19.382 9.593 10.006 1.00 74.44 H new ATOM 0 HA LYS A 21 19.844 11.445 12.028 1.00 61.41 H new ATOM 0 HB2 LYS A 21 18.857 11.575 9.178 1.00 13.32 H new ATOM 0 HB3 LYS A 21 18.879 13.035 10.146 1.00 13.32 H new ATOM 0 HG2 LYS A 21 21.355 11.319 9.951 1.00 14.24 H new ATOM 0 HG3 LYS A 21 20.946 12.423 8.653 1.00 14.24 H new ATOM 0 HD2 LYS A 21 20.914 14.319 10.235 1.00 42.14 H new ATOM 0 HD3 LYS A 21 21.232 13.234 11.574 1.00 42.14 H new ATOM 0 HE2 LYS A 21 23.447 12.852 10.933 1.00 23.12 H new ATOM 0 HE3 LYS A 21 23.136 13.205 9.245 1.00 23.12 H new ATOM 0 HZ1 LYS A 21 24.407 14.964 10.288 1.00 3.04 H new ATOM 0 HZ2 LYS A 21 22.888 15.552 9.810 1.00 3.04 H new ATOM 0 HZ3 LYS A 21 23.189 15.211 11.446 1.00 3.04 H new ATOM 322 N VAL A 22 16.658 11.322 11.118 1.00 32.53 N ATOM 323 CA VAL A 22 15.303 11.621 11.566 1.00 40.20 C ATOM 324 C VAL A 22 15.007 10.956 12.905 1.00 21.14 C ATOM 325 O VAL A 22 14.154 11.416 13.665 1.00 23.01 O ATOM 326 CB VAL A 22 14.256 11.161 10.534 1.00 22.12 C ATOM 327 CG1 VAL A 22 12.849 11.452 11.034 1.00 45.30 C ATOM 328 CG2 VAL A 22 14.503 11.830 9.191 1.00 51.44 C ATOM 0 H VAL A 22 16.712 10.897 10.192 1.00 32.53 H new ATOM 0 HA VAL A 22 15.239 12.703 11.680 1.00 40.20 H new ATOM 0 HB VAL A 22 14.352 10.083 10.400 1.00 22.12 H new ATOM 0 HG11 VAL A 22 12.123 11.120 10.292 1.00 45.30 H new ATOM 0 HG12 VAL A 22 12.679 10.921 11.971 1.00 45.30 H new ATOM 0 HG13 VAL A 22 12.736 12.524 11.198 1.00 45.30 H new ATOM 0 HG21 VAL A 22 13.754 11.494 8.474 1.00 51.44 H new ATOM 0 HG22 VAL A 22 14.436 12.912 9.306 1.00 51.44 H new ATOM 0 HG23 VAL A 22 15.497 11.565 8.830 1.00 51.44 H new ATOM 338 N LYS A 23 15.718 9.870 13.190 1.00 75.20 N ATOM 339 CA LYS A 23 15.534 9.140 14.439 1.00 53.21 C ATOM 340 C LYS A 23 14.078 8.721 14.615 1.00 54.10 C ATOM 341 O LYS A 23 13.457 9.009 15.639 1.00 53.43 O ATOM 342 CB LYS A 23 15.975 10.000 15.626 1.00 50.05 C ATOM 343 CG LYS A 23 17.482 10.053 15.811 1.00 35.03 C ATOM 344 CD LYS A 23 18.049 8.687 16.160 1.00 13.22 C ATOM 345 CE LYS A 23 19.505 8.781 16.590 1.00 54.50 C ATOM 346 NZ LYS A 23 20.121 7.437 16.759 1.00 23.41 N ATOM 0 H LYS A 23 16.428 9.476 12.572 1.00 75.20 H new ATOM 0 HA LYS A 23 16.150 8.242 14.400 1.00 53.21 H new ATOM 0 HB2 LYS A 23 15.598 11.014 15.490 1.00 50.05 H new ATOM 0 HB3 LYS A 23 15.519 9.610 16.536 1.00 50.05 H new ATOM 0 HG2 LYS A 23 17.949 10.419 14.897 1.00 35.03 H new ATOM 0 HG3 LYS A 23 17.728 10.763 16.601 1.00 35.03 H new ATOM 0 HD2 LYS A 23 17.460 8.241 16.962 1.00 13.22 H new ATOM 0 HD3 LYS A 23 17.965 8.026 15.297 1.00 13.22 H new ATOM 0 HE2 LYS A 23 20.067 9.347 15.847 1.00 54.50 H new ATOM 0 HE3 LYS A 23 19.572 9.332 17.528 1.00 54.50 H new ATOM 0 HZ1 LYS A 23 21.113 7.544 17.052 1.00 23.41 H new ATOM 0 HZ2 LYS A 23 19.601 6.905 17.486 1.00 23.41 H new ATOM 0 HZ3 LYS A 23 20.081 6.921 15.857 1.00 23.41 H new ATOM 360 N THR A 24 13.538 8.038 13.611 1.00 74.54 N ATOM 361 CA THR A 24 12.155 7.578 13.655 1.00 41.42 C ATOM 362 C THR A 24 12.038 6.139 13.168 1.00 61.31 C ATOM 363 O THR A 24 12.315 5.842 12.006 1.00 70.14 O ATOM 364 CB THR A 24 11.238 8.474 12.800 1.00 63.42 C ATOM 365 OG1 THR A 24 11.271 9.819 13.290 1.00 23.40 O ATOM 366 CG2 THR A 24 9.808 7.957 12.818 1.00 73.22 C ATOM 0 H THR A 24 14.037 7.791 12.757 1.00 74.54 H new ATOM 0 HA THR A 24 11.837 7.633 14.696 1.00 41.42 H new ATOM 0 HB THR A 24 11.602 8.454 11.773 1.00 63.42 H new ATOM 0 HG1 THR A 24 10.687 10.382 12.740 1.00 23.40 H new ATOM 0 HG21 THR A 24 9.179 8.605 12.208 1.00 73.22 H new ATOM 0 HG22 THR A 24 9.782 6.944 12.417 1.00 73.22 H new ATOM 0 HG23 THR A 24 9.436 7.951 13.843 1.00 73.22 H new ATOM 374 N ASP A 25 11.626 5.248 14.063 1.00 12.12 N ATOM 375 CA ASP A 25 11.470 3.838 13.724 1.00 43.42 C ATOM 376 C ASP A 25 10.390 3.651 12.663 1.00 21.21 C ATOM 377 O ASP A 25 9.291 4.191 12.780 1.00 72.42 O ATOM 378 CB ASP A 25 11.123 3.027 14.973 1.00 73.54 C ATOM 379 CG ASP A 25 12.201 3.108 16.035 1.00 64.23 C ATOM 380 OD1 ASP A 25 13.364 3.392 15.679 1.00 52.34 O ATOM 381 OD2 ASP A 25 11.883 2.886 17.222 1.00 4.01 O ATOM 0 H ASP A 25 11.394 5.477 15.029 1.00 12.12 H new ATOM 0 HA ASP A 25 12.417 3.479 13.320 1.00 43.42 H new ATOM 0 HB2 ASP A 25 10.182 3.388 15.387 1.00 73.54 H new ATOM 0 HB3 ASP A 25 10.969 1.984 14.694 1.00 73.54 H new ATOM 386 N GLY A 26 10.712 2.882 11.627 1.00 41.10 N ATOM 387 CA GLY A 26 9.759 2.638 10.560 1.00 43.11 C ATOM 388 C GLY A 26 9.863 3.660 9.445 1.00 15.45 C ATOM 389 O GLY A 26 9.329 3.456 8.355 1.00 53.31 O ATOM 0 H GLY A 26 11.615 2.424 11.508 1.00 41.10 H new ATOM 0 HA2 GLY A 26 9.923 1.641 10.151 1.00 43.11 H new ATOM 0 HA3 GLY A 26 8.749 2.652 10.969 1.00 43.11 H new ATOM 393 N TYR A 27 10.549 4.764 9.719 1.00 1.12 N ATOM 394 CA TYR A 27 10.717 5.824 8.732 1.00 11.34 C ATOM 395 C TYR A 27 11.265 5.267 7.422 1.00 55.21 C ATOM 396 O TYR A 27 10.769 5.588 6.342 1.00 53.53 O ATOM 397 CB TYR A 27 11.654 6.907 9.270 1.00 21.14 C ATOM 398 CG TYR A 27 11.668 8.166 8.434 1.00 41.23 C ATOM 399 CD1 TYR A 27 10.764 9.193 8.673 1.00 13.21 C ATOM 400 CD2 TYR A 27 12.587 8.329 7.404 1.00 11.11 C ATOM 401 CE1 TYR A 27 10.773 10.345 7.910 1.00 15.05 C ATOM 402 CE2 TYR A 27 12.604 9.478 6.637 1.00 0.23 C ATOM 403 CZ TYR A 27 11.695 10.483 6.894 1.00 34.10 C ATOM 404 OH TYR A 27 11.708 11.629 6.133 1.00 14.41 O ATOM 0 H TYR A 27 10.998 4.948 10.616 1.00 1.12 H new ATOM 0 HA TYR A 27 9.738 6.263 8.538 1.00 11.34 H new ATOM 0 HB2 TYR A 27 11.357 7.160 10.288 1.00 21.14 H new ATOM 0 HB3 TYR A 27 12.666 6.506 9.324 1.00 21.14 H new ATOM 0 HD1 TYR A 27 10.041 9.089 9.469 1.00 13.21 H new ATOM 0 HD2 TYR A 27 13.300 7.544 7.200 1.00 11.11 H new ATOM 0 HE1 TYR A 27 10.062 11.133 8.108 1.00 15.05 H new ATOM 0 HE2 TYR A 27 13.325 9.589 5.841 1.00 0.23 H new ATOM 0 HH TYR A 27 12.419 12.224 6.450 1.00 14.41 H new ATOM 414 N PHE A 28 12.291 4.429 7.526 1.00 54.11 N ATOM 415 CA PHE A 28 12.907 3.826 6.350 1.00 4.20 C ATOM 416 C PHE A 28 11.864 3.116 5.492 1.00 10.33 C ATOM 417 O PHE A 28 11.849 3.258 4.269 1.00 23.13 O ATOM 418 CB PHE A 28 13.997 2.838 6.770 1.00 61.41 C ATOM 419 CG PHE A 28 14.548 2.032 5.628 1.00 32.01 C ATOM 420 CD1 PHE A 28 13.953 0.838 5.255 1.00 34.30 C ATOM 421 CD2 PHE A 28 15.660 2.469 4.928 1.00 44.25 C ATOM 422 CE1 PHE A 28 14.458 0.094 4.205 1.00 11.23 C ATOM 423 CE2 PHE A 28 16.170 1.730 3.877 1.00 50.15 C ATOM 424 CZ PHE A 28 15.567 0.542 3.514 1.00 22.54 C ATOM 0 H PHE A 28 12.713 4.152 8.412 1.00 54.11 H new ATOM 0 HA PHE A 28 13.357 4.623 5.757 1.00 4.20 H new ATOM 0 HB2 PHE A 28 14.811 3.387 7.243 1.00 61.41 H new ATOM 0 HB3 PHE A 28 13.592 2.160 7.521 1.00 61.41 H new ATOM 0 HD1 PHE A 28 13.085 0.484 5.791 1.00 34.30 H new ATOM 0 HD2 PHE A 28 16.135 3.398 5.207 1.00 44.25 H new ATOM 0 HE1 PHE A 28 13.986 -0.836 3.925 1.00 11.23 H new ATOM 0 HE2 PHE A 28 17.039 2.081 3.340 1.00 50.15 H new ATOM 0 HZ PHE A 28 15.962 -0.036 2.691 1.00 22.54 H new ATOM 434 N TYR A 29 10.993 2.352 6.142 1.00 3.33 N ATOM 435 CA TYR A 29 9.948 1.617 5.440 1.00 10.40 C ATOM 436 C TYR A 29 8.832 2.555 4.990 1.00 73.34 C ATOM 437 O TYR A 29 8.115 2.268 4.031 1.00 20.24 O ATOM 438 CB TYR A 29 9.376 0.519 6.338 1.00 12.54 C ATOM 439 CG TYR A 29 8.614 -0.545 5.583 1.00 72.55 C ATOM 440 CD1 TYR A 29 7.280 -0.361 5.238 1.00 2.15 C ATOM 441 CD2 TYR A 29 9.227 -1.736 5.213 1.00 34.43 C ATOM 442 CE1 TYR A 29 6.580 -1.331 4.549 1.00 74.35 C ATOM 443 CE2 TYR A 29 8.534 -2.712 4.522 1.00 3.40 C ATOM 444 CZ TYR A 29 7.211 -2.505 4.192 1.00 1.42 C ATOM 445 OH TYR A 29 6.518 -3.474 3.505 1.00 74.22 O ATOM 0 H TYR A 29 10.990 2.226 7.154 1.00 3.33 H new ATOM 0 HA TYR A 29 10.392 1.159 4.556 1.00 10.40 H new ATOM 0 HB2 TYR A 29 10.192 0.049 6.887 1.00 12.54 H new ATOM 0 HB3 TYR A 29 8.715 0.973 7.076 1.00 12.54 H new ATOM 0 HD1 TYR A 29 6.782 0.557 5.514 1.00 2.15 H new ATOM 0 HD2 TYR A 29 10.263 -1.902 5.470 1.00 34.43 H new ATOM 0 HE1 TYR A 29 5.544 -1.172 4.291 1.00 74.35 H new ATOM 0 HE2 TYR A 29 9.026 -3.632 4.242 1.00 3.40 H new ATOM 0 HH TYR A 29 7.108 -4.236 3.330 1.00 74.22 H new ATOM 455 N GLU A 30 8.692 3.677 5.689 1.00 71.23 N ATOM 456 CA GLU A 30 7.663 4.657 5.361 1.00 20.22 C ATOM 457 C GLU A 30 8.024 5.421 4.090 1.00 31.53 C ATOM 458 O GLU A 30 7.240 5.478 3.143 1.00 75.32 O ATOM 459 CB GLU A 30 7.473 5.636 6.521 1.00 13.32 C ATOM 460 CG GLU A 30 6.382 6.666 6.276 1.00 63.20 C ATOM 461 CD GLU A 30 6.125 7.542 7.486 1.00 14.22 C ATOM 462 OE1 GLU A 30 7.045 8.285 7.887 1.00 43.02 O ATOM 463 OE2 GLU A 30 5.003 7.485 8.033 1.00 43.43 O ATOM 0 H GLU A 30 9.277 3.930 6.485 1.00 71.23 H new ATOM 0 HA GLU A 30 6.729 4.122 5.189 1.00 20.22 H new ATOM 0 HB2 GLU A 30 7.234 5.074 7.424 1.00 13.32 H new ATOM 0 HB3 GLU A 30 8.414 6.153 6.707 1.00 13.32 H new ATOM 0 HG2 GLU A 30 6.664 7.294 5.431 1.00 63.20 H new ATOM 0 HG3 GLU A 30 5.460 6.154 6.000 1.00 63.20 H new ATOM 470 N CYS A 31 9.216 6.007 4.078 1.00 63.21 N ATOM 471 CA CYS A 31 9.683 6.768 2.925 1.00 14.35 C ATOM 472 C CYS A 31 9.822 5.870 1.700 1.00 20.30 C ATOM 473 O CYS A 31 9.697 6.327 0.564 1.00 42.05 O ATOM 474 CB CYS A 31 11.024 7.436 3.237 1.00 34.55 C ATOM 475 SG CYS A 31 12.329 6.275 3.754 1.00 22.12 S ATOM 0 H CYS A 31 9.877 5.970 4.854 1.00 63.21 H new ATOM 0 HA CYS A 31 8.943 7.538 2.706 1.00 14.35 H new ATOM 0 HB2 CYS A 31 11.363 7.977 2.353 1.00 34.55 H new ATOM 0 HB3 CYS A 31 10.876 8.174 4.025 1.00 34.55 H new ATOM 480 N CYS A 32 10.081 4.589 1.939 1.00 24.41 N ATOM 481 CA CYS A 32 10.238 3.625 0.857 1.00 62.43 C ATOM 482 C CYS A 32 8.934 3.461 0.081 1.00 44.11 C ATOM 483 O CYS A 32 8.939 3.082 -1.091 1.00 52.40 O ATOM 484 CB CYS A 32 10.687 2.272 1.412 1.00 63.51 C ATOM 485 SG CYS A 32 12.495 2.057 1.476 1.00 2.33 S ATOM 0 H CYS A 32 10.187 4.194 2.874 1.00 24.41 H new ATOM 0 HA CYS A 32 11.001 4.002 0.176 1.00 62.43 H new ATOM 0 HB2 CYS A 32 10.282 2.151 2.417 1.00 63.51 H new ATOM 0 HB3 CYS A 32 10.259 1.479 0.798 1.00 63.51 H new ATOM 490 N THR A 33 7.818 3.749 0.743 1.00 40.52 N ATOM 491 CA THR A 33 6.507 3.634 0.117 1.00 31.00 C ATOM 492 C THR A 33 5.721 4.934 0.244 1.00 73.21 C ATOM 493 O THR A 33 4.496 4.944 0.122 1.00 71.03 O ATOM 494 CB THR A 33 5.687 2.488 0.739 1.00 15.20 C ATOM 495 OG1 THR A 33 5.510 2.717 2.141 1.00 10.44 O ATOM 496 CG2 THR A 33 6.375 1.149 0.522 1.00 43.45 C ATOM 0 H THR A 33 7.796 4.064 1.713 1.00 40.52 H new ATOM 0 HA THR A 33 6.678 3.418 -0.938 1.00 31.00 H new ATOM 0 HB THR A 33 4.713 2.461 0.250 1.00 15.20 H new ATOM 0 HG1 THR A 33 6.359 2.566 2.607 1.00 10.44 H new ATOM 0 HG21 THR A 33 5.777 0.356 0.970 1.00 43.45 H new ATOM 0 HG22 THR A 33 6.481 0.964 -0.547 1.00 43.45 H new ATOM 0 HG23 THR A 33 7.361 1.167 0.987 1.00 43.45 H new ATOM 504 N SER A 34 6.433 6.029 0.489 1.00 14.10 N ATOM 505 CA SER A 34 5.800 7.335 0.636 1.00 63.15 C ATOM 506 C SER A 34 6.551 8.395 -0.165 1.00 20.11 C ATOM 507 O SER A 34 7.606 8.872 0.253 1.00 42.23 O ATOM 508 CB SER A 34 5.747 7.737 2.111 1.00 73.42 C ATOM 509 OG SER A 34 4.935 6.843 2.853 1.00 5.04 O ATOM 0 H SER A 34 7.448 6.038 0.590 1.00 14.10 H new ATOM 0 HA SER A 34 4.783 7.264 0.250 1.00 63.15 H new ATOM 0 HB2 SER A 34 6.755 7.747 2.525 1.00 73.42 H new ATOM 0 HB3 SER A 34 5.355 8.750 2.202 1.00 73.42 H new ATOM 0 HG SER A 34 5.482 6.098 3.179 1.00 5.04 H new ATOM 515 N ASP A 35 5.999 8.758 -1.317 1.00 71.13 N ATOM 516 CA ASP A 35 6.614 9.762 -2.177 1.00 44.12 C ATOM 517 C ASP A 35 6.610 11.131 -1.504 1.00 30.24 C ATOM 518 O ASP A 35 7.508 11.944 -1.721 1.00 63.24 O ATOM 519 CB ASP A 35 5.880 9.837 -3.517 1.00 31.23 C ATOM 520 CG ASP A 35 4.484 10.411 -3.380 1.00 54.41 C ATOM 521 OD1 ASP A 35 3.543 9.631 -3.123 1.00 71.24 O ATOM 522 OD2 ASP A 35 4.332 11.642 -3.529 1.00 33.30 O ATOM 0 H ASP A 35 5.126 8.372 -1.677 1.00 71.13 H new ATOM 0 HA ASP A 35 7.648 9.467 -2.354 1.00 44.12 H new ATOM 0 HB2 ASP A 35 6.456 10.451 -4.210 1.00 31.23 H new ATOM 0 HB3 ASP A 35 5.819 8.839 -3.951 1.00 31.23 H new ATOM 527 N SER A 36 5.592 11.379 -0.685 1.00 62.24 N ATOM 528 CA SER A 36 5.468 12.651 0.016 1.00 1.04 C ATOM 529 C SER A 36 6.459 12.732 1.173 1.00 1.15 C ATOM 530 O SER A 36 7.122 13.751 1.369 1.00 4.20 O ATOM 531 CB SER A 36 4.041 12.833 0.538 1.00 25.32 C ATOM 532 OG SER A 36 3.744 11.887 1.550 1.00 23.45 O ATOM 0 H SER A 36 4.842 10.716 -0.491 1.00 62.24 H new ATOM 0 HA SER A 36 5.694 13.450 -0.690 1.00 1.04 H new ATOM 0 HB2 SER A 36 3.921 13.842 0.932 1.00 25.32 H new ATOM 0 HB3 SER A 36 3.333 12.725 -0.284 1.00 25.32 H new ATOM 0 HG SER A 36 2.827 12.025 1.868 1.00 23.45 H new ATOM 538 N THR A 37 6.555 11.650 1.940 1.00 72.35 N ATOM 539 CA THR A 37 7.463 11.597 3.078 1.00 10.01 C ATOM 540 C THR A 37 8.907 11.813 2.640 1.00 10.22 C ATOM 541 O THR A 37 9.737 12.289 3.415 1.00 13.33 O ATOM 542 CB THR A 37 7.359 10.250 3.818 1.00 60.12 C ATOM 543 OG1 THR A 37 6.001 10.003 4.197 1.00 34.04 O ATOM 544 CG2 THR A 37 8.246 10.241 5.054 1.00 51.33 C ATOM 0 H THR A 37 6.014 10.798 1.793 1.00 72.35 H new ATOM 0 HA THR A 37 7.168 12.399 3.755 1.00 10.01 H new ATOM 0 HB THR A 37 7.696 9.463 3.143 1.00 60.12 H new ATOM 0 HG1 THR A 37 5.978 9.339 4.918 1.00 34.04 H new ATOM 0 HG21 THR A 37 8.156 9.280 5.560 1.00 51.33 H new ATOM 0 HG22 THR A 37 9.283 10.400 4.759 1.00 51.33 H new ATOM 0 HG23 THR A 37 7.936 11.037 5.730 1.00 51.33 H new ATOM 552 N PHE A 38 9.201 11.461 1.393 1.00 42.10 N ATOM 553 CA PHE A 38 10.546 11.617 0.852 1.00 63.32 C ATOM 554 C PHE A 38 10.895 13.092 0.677 1.00 21.13 C ATOM 555 O PHE A 38 12.054 13.488 0.807 1.00 72.43 O ATOM 556 CB PHE A 38 10.666 10.890 -0.490 1.00 4.54 C ATOM 557 CG PHE A 38 12.073 10.486 -0.829 1.00 34.15 C ATOM 558 CD1 PHE A 38 12.600 9.298 -0.349 1.00 45.01 C ATOM 559 CD2 PHE A 38 12.867 11.294 -1.626 1.00 52.01 C ATOM 560 CE1 PHE A 38 13.894 8.923 -0.659 1.00 61.44 C ATOM 561 CE2 PHE A 38 14.161 10.924 -1.940 1.00 72.30 C ATOM 562 CZ PHE A 38 14.675 9.737 -1.455 1.00 45.21 C ATOM 0 H PHE A 38 8.526 11.066 0.738 1.00 42.10 H new ATOM 0 HA PHE A 38 11.249 11.178 1.560 1.00 63.32 H new ATOM 0 HB2 PHE A 38 10.036 10.001 -0.470 1.00 4.54 H new ATOM 0 HB3 PHE A 38 10.282 11.536 -1.280 1.00 4.54 H new ATOM 0 HD1 PHE A 38 11.993 8.658 0.274 1.00 45.01 H new ATOM 0 HD2 PHE A 38 12.470 12.224 -2.006 1.00 52.01 H new ATOM 0 HE1 PHE A 38 14.294 7.994 -0.279 1.00 61.44 H new ATOM 0 HE2 PHE A 38 14.770 11.562 -2.564 1.00 72.30 H new ATOM 0 HZ PHE A 38 15.686 9.446 -1.698 1.00 45.21 H new ATOM 572 N LYS A 39 9.884 13.902 0.382 1.00 60.32 N ATOM 573 CA LYS A 39 10.081 15.334 0.190 1.00 71.44 C ATOM 574 C LYS A 39 10.833 15.942 1.369 1.00 40.53 C ATOM 575 O LYS A 39 11.852 16.610 1.191 1.00 63.34 O ATOM 576 CB LYS A 39 8.732 16.036 0.014 1.00 65.43 C ATOM 577 CG LYS A 39 7.965 15.579 -1.215 1.00 12.22 C ATOM 578 CD LYS A 39 6.818 16.522 -1.538 1.00 42.42 C ATOM 579 CE LYS A 39 7.300 17.741 -2.310 1.00 0.43 C ATOM 580 NZ LYS A 39 6.251 18.796 -2.392 1.00 64.54 N ATOM 0 H LYS A 39 8.919 13.591 0.271 1.00 60.32 H new ATOM 0 HA LYS A 39 10.678 15.476 -0.711 1.00 71.44 H new ATOM 0 HB2 LYS A 39 8.122 15.859 0.900 1.00 65.43 H new ATOM 0 HB3 LYS A 39 8.897 17.112 -0.050 1.00 65.43 H new ATOM 0 HG2 LYS A 39 8.642 15.522 -2.067 1.00 12.22 H new ATOM 0 HG3 LYS A 39 7.576 14.574 -1.050 1.00 12.22 H new ATOM 0 HD2 LYS A 39 6.065 15.994 -2.123 1.00 42.42 H new ATOM 0 HD3 LYS A 39 6.337 16.842 -0.614 1.00 42.42 H new ATOM 0 HE2 LYS A 39 8.188 18.149 -1.827 1.00 0.43 H new ATOM 0 HE3 LYS A 39 7.593 17.441 -3.316 1.00 0.43 H new ATOM 0 HZ1 LYS A 39 6.618 19.610 -2.925 1.00 64.54 H new ATOM 0 HZ2 LYS A 39 5.413 18.415 -2.875 1.00 64.54 H new ATOM 0 HZ3 LYS A 39 5.989 19.101 -1.433 1.00 64.54 H new ATOM 594 N LYS A 40 10.325 15.707 2.574 1.00 51.43 N ATOM 595 CA LYS A 40 10.950 16.230 3.783 1.00 35.22 C ATOM 596 C LYS A 40 12.371 15.698 3.934 1.00 3.44 C ATOM 597 O LYS A 40 13.298 16.452 4.231 1.00 5.43 O ATOM 598 CB LYS A 40 10.120 15.855 5.013 1.00 31.42 C ATOM 599 CG LYS A 40 8.960 16.800 5.276 1.00 61.51 C ATOM 600 CD LYS A 40 7.934 16.748 4.156 1.00 3.12 C ATOM 601 CE LYS A 40 6.584 17.280 4.612 1.00 3.31 C ATOM 602 NZ LYS A 40 5.559 17.187 3.536 1.00 21.01 N ATOM 0 H LYS A 40 9.482 15.157 2.739 1.00 51.43 H new ATOM 0 HA LYS A 40 10.995 17.316 3.699 1.00 35.22 H new ATOM 0 HB2 LYS A 40 9.732 14.844 4.885 1.00 31.42 H new ATOM 0 HB3 LYS A 40 10.770 15.839 5.888 1.00 31.42 H new ATOM 0 HG2 LYS A 40 8.483 16.538 6.220 1.00 61.51 H new ATOM 0 HG3 LYS A 40 9.335 17.818 5.380 1.00 61.51 H new ATOM 0 HD2 LYS A 40 8.289 17.333 3.308 1.00 3.12 H new ATOM 0 HD3 LYS A 40 7.823 15.720 3.810 1.00 3.12 H new ATOM 0 HE2 LYS A 40 6.248 16.718 5.483 1.00 3.31 H new ATOM 0 HE3 LYS A 40 6.690 18.319 4.924 1.00 3.31 H new ATOM 0 HZ1 LYS A 40 4.653 17.559 3.886 1.00 21.01 H new ATOM 0 HZ2 LYS A 40 5.868 17.744 2.714 1.00 21.01 H new ATOM 0 HZ3 LYS A 40 5.439 16.193 3.256 1.00 21.01 H new ATOM 616 N CYS A 41 12.537 14.396 3.727 1.00 15.32 N ATOM 617 CA CYS A 41 13.845 13.764 3.839 1.00 22.33 C ATOM 618 C CYS A 41 14.839 14.395 2.869 1.00 5.10 C ATOM 619 O CYS A 41 16.004 14.605 3.208 1.00 14.41 O ATOM 620 CB CYS A 41 13.734 12.262 3.568 1.00 50.24 C ATOM 621 SG CYS A 41 15.338 11.403 3.471 1.00 54.31 S ATOM 0 H CYS A 41 11.781 13.758 3.480 1.00 15.32 H new ATOM 0 HA CYS A 41 14.209 13.917 4.855 1.00 22.33 H new ATOM 0 HB2 CYS A 41 13.136 11.805 4.356 1.00 50.24 H new ATOM 0 HB3 CYS A 41 13.196 12.111 2.632 1.00 50.24 H new ATOM 626 N GLN A 42 14.371 14.695 1.662 1.00 71.52 N ATOM 627 CA GLN A 42 15.219 15.301 0.643 1.00 40.33 C ATOM 628 C GLN A 42 15.865 16.581 1.163 1.00 0.03 C ATOM 629 O GLN A 42 17.007 16.893 0.826 1.00 23.23 O ATOM 630 CB GLN A 42 14.404 15.603 -0.616 1.00 33.01 C ATOM 631 CG GLN A 42 14.389 14.461 -1.619 1.00 51.24 C ATOM 632 CD GLN A 42 14.161 14.936 -3.041 1.00 13.42 C ATOM 633 OE1 GLN A 42 14.909 15.767 -3.558 1.00 34.14 O ATOM 634 NE2 GLN A 42 13.123 14.411 -3.682 1.00 23.43 N ATOM 0 H GLN A 42 13.409 14.528 1.366 1.00 71.52 H new ATOM 0 HA GLN A 42 16.008 14.592 0.395 1.00 40.33 H new ATOM 0 HB2 GLN A 42 13.379 15.836 -0.328 1.00 33.01 H new ATOM 0 HB3 GLN A 42 14.810 16.493 -1.097 1.00 33.01 H new ATOM 0 HG2 GLN A 42 15.336 13.924 -1.567 1.00 51.24 H new ATOM 0 HG3 GLN A 42 13.606 13.753 -1.346 1.00 51.24 H new ATOM 0 HE21 GLN A 42 12.529 13.725 -3.215 1.00 23.43 H new ATOM 0 HE22 GLN A 42 12.920 14.693 -4.641 1.00 23.43 H new ATOM 643 N ASP A 43 15.127 17.318 1.986 1.00 53.25 N ATOM 644 CA ASP A 43 15.628 18.564 2.554 1.00 52.45 C ATOM 645 C ASP A 43 16.725 18.292 3.577 1.00 5.23 C ATOM 646 O ASP A 43 17.743 18.986 3.612 1.00 33.01 O ATOM 647 CB ASP A 43 14.487 19.347 3.206 1.00 44.30 C ATOM 648 CG ASP A 43 14.834 20.808 3.416 1.00 51.22 C ATOM 649 OD1 ASP A 43 16.016 21.168 3.238 1.00 2.54 O ATOM 650 OD2 ASP A 43 13.923 21.591 3.758 1.00 10.23 O ATOM 0 H ASP A 43 14.180 17.074 2.275 1.00 53.25 H new ATOM 0 HA ASP A 43 16.051 19.160 1.745 1.00 52.45 H new ATOM 0 HB2 ASP A 43 13.597 19.274 2.581 1.00 44.30 H new ATOM 0 HB3 ASP A 43 14.241 18.893 4.166 1.00 44.30 H new ATOM 655 N LEU A 44 16.513 17.279 4.410 1.00 14.41 N ATOM 656 CA LEU A 44 17.483 16.916 5.436 1.00 25.44 C ATOM 657 C LEU A 44 18.832 16.571 4.812 1.00 0.05 C ATOM 658 O LEU A 44 19.868 17.104 5.213 1.00 31.32 O ATOM 659 CB LEU A 44 16.970 15.730 6.255 1.00 34.01 C ATOM 660 CG LEU A 44 15.535 15.843 6.772 1.00 71.31 C ATOM 661 CD1 LEU A 44 15.138 14.582 7.524 1.00 72.24 C ATOM 662 CD2 LEU A 44 15.384 17.067 7.663 1.00 54.01 C ATOM 0 H LEU A 44 15.677 16.694 4.395 1.00 14.41 H new ATOM 0 HA LEU A 44 17.616 17.774 6.095 1.00 25.44 H new ATOM 0 HB2 LEU A 44 17.045 14.831 5.642 1.00 34.01 H new ATOM 0 HB3 LEU A 44 17.633 15.590 7.109 1.00 34.01 H new ATOM 0 HG LEU A 44 14.869 15.957 5.917 1.00 71.31 H new ATOM 0 HD11 LEU A 44 14.114 14.681 7.885 1.00 72.24 H new ATOM 0 HD12 LEU A 44 15.207 13.723 6.856 1.00 72.24 H new ATOM 0 HD13 LEU A 44 15.809 14.437 8.371 1.00 72.24 H new ATOM 0 HD21 LEU A 44 14.357 17.131 8.022 1.00 54.01 H new ATOM 0 HD22 LEU A 44 16.061 16.984 8.513 1.00 54.01 H new ATOM 0 HD23 LEU A 44 15.626 17.964 7.093 1.00 54.01 H new ATOM 674 N LEU A 45 18.812 15.679 3.828 1.00 30.14 N ATOM 675 CA LEU A 45 20.033 15.264 3.146 1.00 2.45 C ATOM 676 C LEU A 45 20.627 16.418 2.345 1.00 64.14 C ATOM 677 O LEU A 45 21.834 16.463 2.103 1.00 1.31 O ATOM 678 CB LEU A 45 19.748 14.080 2.222 1.00 34.51 C ATOM 679 CG LEU A 45 19.088 12.864 2.874 1.00 62.51 C ATOM 680 CD1 LEU A 45 18.730 11.824 1.824 1.00 71.34 C ATOM 681 CD2 LEU A 45 20.003 12.263 3.931 1.00 45.10 C ATOM 0 H LEU A 45 17.964 15.229 3.484 1.00 30.14 H new ATOM 0 HA LEU A 45 20.757 14.960 3.902 1.00 2.45 H new ATOM 0 HB2 LEU A 45 19.107 14.424 1.410 1.00 34.51 H new ATOM 0 HB3 LEU A 45 20.688 13.761 1.773 1.00 34.51 H new ATOM 0 HG LEU A 45 18.169 13.191 3.361 1.00 62.51 H new ATOM 0 HD11 LEU A 45 18.262 10.966 2.306 1.00 71.34 H new ATOM 0 HD12 LEU A 45 18.037 12.258 1.103 1.00 71.34 H new ATOM 0 HD13 LEU A 45 19.634 11.501 1.309 1.00 71.34 H new ATOM 0 HD21 LEU A 45 19.517 11.399 4.384 1.00 45.10 H new ATOM 0 HD22 LEU A 45 20.939 11.951 3.467 1.00 45.10 H new ATOM 0 HD23 LEU A 45 20.209 13.008 4.700 1.00 45.10 H new ATOM 693 N HIS A 46 19.772 17.350 1.936 1.00 43.01 N ATOM 694 CA HIS A 46 20.213 18.506 1.163 1.00 3.04 C ATOM 695 C HIS A 46 20.261 19.756 2.036 1.00 3.52 C ATOM 696 O HIS A 46 19.996 20.863 1.566 1.00 14.44 O ATOM 697 CB HIS A 46 19.281 18.736 -0.027 1.00 4.22 C ATOM 698 CG HIS A 46 19.871 19.614 -1.088 1.00 35.03 C ATOM 699 ND1 HIS A 46 20.940 19.234 -1.871 1.00 30.12 N ATOM 700 CD2 HIS A 46 19.532 20.860 -1.495 1.00 22.24 C ATOM 701 CE1 HIS A 46 21.235 20.209 -2.712 1.00 62.42 C ATOM 702 NE2 HIS A 46 20.395 21.207 -2.505 1.00 23.33 N ATOM 0 H HIS A 46 18.770 17.327 2.127 1.00 43.01 H new ATOM 0 HA HIS A 46 21.218 18.303 0.793 1.00 3.04 H new ATOM 0 HB2 HIS A 46 19.022 17.773 -0.467 1.00 4.22 H new ATOM 0 HB3 HIS A 46 18.353 19.184 0.330 1.00 4.22 H new ATOM 0 HD2 HIS A 46 18.732 21.468 -1.099 1.00 22.24 H new ATOM 0 HE1 HIS A 46 22.028 20.193 -3.445 1.00 62.42 H new ATOM 0 HE2 HIS A 46 20.388 22.092 -3.013 1.00 23.33 H new