USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 7 ASN : amide:sc= -0.0184 X(o=0.29,f=0.29) USER MOD Set 1.2: A 8 GLN : amide:sc= 0.312 K(o=0.29,f=-6!) USER MOD Single : A 6 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0028) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 144:sc= 1.21 (180deg=0.148) USER MOD Single : A 24 HIS : no HD1:sc= -0.344 X(o=-0.34,f=-0.34) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 0.0903 (180deg=-0.0262) USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.269 F(o=-1.3,f=-0.27) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00897) USER MOD ----------------------------------------------------------------- ATOM 75 N ALA A 5 28.798 20.240 27.479 1.00 0.00 N ATOM 76 CA ALA A 5 29.191 21.409 26.679 1.00 0.00 C ATOM 77 C ALA A 5 28.101 21.978 25.735 1.00 0.00 C ATOM 78 O ALA A 5 28.174 23.143 25.344 1.00 0.00 O ATOM 79 CB ALA A 5 30.531 21.146 25.984 1.00 0.00 C ATOM 0 HA ALA A 5 29.322 22.228 27.387 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.812 22.018 25.394 1.00 0.00 H new ATOM 0 HB2 ALA A 5 31.298 20.952 26.734 1.00 0.00 H new ATOM 0 HB3 ALA A 5 30.437 20.280 25.329 1.00 0.00 H new ATOM 85 N LYS A 6 27.016 21.245 25.451 1.00 0.00 N ATOM 86 CA LYS A 6 25.982 21.580 24.444 1.00 0.00 C ATOM 87 C LYS A 6 24.928 22.537 24.997 1.00 0.00 C ATOM 88 O LYS A 6 23.865 22.727 24.413 1.00 0.00 O ATOM 89 CB LYS A 6 25.340 20.297 23.886 1.00 0.00 C ATOM 90 CG LYS A 6 26.269 19.558 22.917 1.00 0.00 C ATOM 91 CD LYS A 6 25.533 18.369 22.294 1.00 0.00 C ATOM 92 CE LYS A 6 26.403 17.619 21.289 1.00 0.00 C ATOM 93 NZ LYS A 6 26.667 18.387 20.048 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.820 20.367 25.931 1.00 0.00 H new ATOM 0 HA LYS A 6 26.476 22.102 23.625 1.00 0.00 H new ATOM 0 HB2 LYS A 6 25.078 19.635 24.712 1.00 0.00 H new ATOM 0 HB3 LYS A 6 24.412 20.550 23.374 1.00 0.00 H new ATOM 0 HG2 LYS A 6 26.608 20.237 22.135 1.00 0.00 H new ATOM 0 HG3 LYS A 6 27.157 19.211 23.445 1.00 0.00 H new ATOM 0 HD2 LYS A 6 25.218 17.685 23.082 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.629 18.722 21.798 1.00 0.00 H new ATOM 0 HE2 LYS A 6 27.353 17.366 21.760 1.00 0.00 H new ATOM 0 HE3 LYS A 6 25.916 16.679 21.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.248 17.815 19.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 25.765 18.621 19.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.173 19.264 20.284 1.00 0.00 H new ATOM 107 N ASN A 7 25.223 23.089 26.163 1.00 0.00 N ATOM 108 CA ASN A 7 24.351 23.873 27.021 1.00 0.00 C ATOM 109 C ASN A 7 25.042 25.204 27.385 1.00 0.00 C ATOM 110 O ASN A 7 24.464 26.062 28.057 1.00 0.00 O ATOM 111 CB ASN A 7 23.994 23.006 28.252 1.00 0.00 C ATOM 112 CG ASN A 7 23.766 21.531 27.928 1.00 0.00 C ATOM 113 OD1 ASN A 7 24.667 20.701 28.001 1.00 0.00 O ATOM 114 ND2 ASN A 7 22.580 21.166 27.508 1.00 0.00 N ATOM 0 H ASN A 7 26.155 22.992 26.566 1.00 0.00 H new ATOM 0 HA ASN A 7 23.422 24.143 26.520 1.00 0.00 H new ATOM 0 HB2 ASN A 7 24.796 23.086 28.985 1.00 0.00 H new ATOM 0 HB3 ASN A 7 23.095 23.408 28.718 1.00 0.00 H new ATOM 0 HD21 ASN A 7 22.409 20.196 27.244 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.828 21.852 27.446 1.00 0.00 H new ATOM 121 N GLN A 8 26.294 25.359 26.932 1.00 0.00 N ATOM 122 CA GLN A 8 27.182 26.505 27.095 1.00 0.00 C ATOM 123 C GLN A 8 28.006 26.747 25.815 1.00 0.00 C ATOM 124 O GLN A 8 29.208 27.000 25.860 1.00 0.00 O ATOM 125 CB GLN A 8 28.049 26.307 28.346 1.00 0.00 C ATOM 126 CG GLN A 8 28.816 24.972 28.400 1.00 0.00 C ATOM 127 CD GLN A 8 27.998 23.882 29.084 1.00 0.00 C ATOM 128 OE1 GLN A 8 27.339 23.065 28.457 1.00 0.00 O ATOM 129 NE2 GLN A 8 28.003 23.845 30.395 1.00 0.00 N ATOM 0 H GLN A 8 26.745 24.617 26.396 1.00 0.00 H new ATOM 0 HA GLN A 8 26.595 27.411 27.247 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.767 27.125 28.405 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.411 26.379 29.227 1.00 0.00 H new ATOM 0 HG2 GLN A 8 29.070 24.656 27.388 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.755 25.113 28.935 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.551 24.525 30.922 1.00 0.00 H new ATOM 0 HE22 GLN A 8 27.459 23.137 30.887 1.00 0.00 H new ATOM 138 N PHE A 9 27.363 26.645 24.650 1.00 0.00 N ATOM 139 CA PHE A 9 27.952 26.999 23.340 1.00 0.00 C ATOM 140 C PHE A 9 29.174 26.145 22.953 1.00 0.00 C ATOM 141 O PHE A 9 30.126 26.609 22.322 1.00 0.00 O ATOM 142 CB PHE A 9 28.229 28.510 23.263 1.00 0.00 C ATOM 143 CG PHE A 9 27.051 29.356 23.699 1.00 0.00 C ATOM 144 CD1 PHE A 9 26.013 29.630 22.792 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.953 29.802 25.030 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.877 30.336 23.220 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.816 30.510 25.457 1.00 0.00 C ATOM 148 CZ PHE A 9 24.773 30.766 24.553 1.00 0.00 C ATOM 0 H PHE A 9 26.402 26.309 24.580 1.00 0.00 H new ATOM 0 HA PHE A 9 27.207 26.755 22.583 1.00 0.00 H new ATOM 0 HB2 PHE A 9 29.090 28.747 23.888 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.497 28.772 22.239 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.089 29.298 21.767 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.754 29.600 25.726 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.081 30.549 22.522 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.745 30.856 26.478 1.00 0.00 H new ATOM 0 HZ PHE A 9 23.890 31.294 24.883 1.00 0.00 H new ATOM 158 N GLY A 10 29.190 24.891 23.411 1.00 0.00 N ATOM 159 CA GLY A 10 30.327 23.985 23.277 1.00 0.00 C ATOM 160 C GLY A 10 31.597 24.452 24.002 1.00 0.00 C ATOM 161 O GLY A 10 32.665 23.931 23.686 1.00 0.00 O ATOM 0 H GLY A 10 28.396 24.471 23.895 1.00 0.00 H new ATOM 0 HA2 GLY A 10 30.043 23.005 23.661 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.553 23.859 22.218 1.00 0.00 H new ATOM 165 N CYS A 11 31.510 25.404 24.942 1.00 0.00 N ATOM 166 CA CYS A 11 32.634 26.144 25.515 1.00 0.00 C ATOM 167 C CYS A 11 32.599 26.173 27.041 1.00 0.00 C ATOM 168 O CYS A 11 31.624 26.592 27.657 1.00 0.00 O ATOM 169 CB CYS A 11 32.566 27.543 24.921 1.00 0.00 C ATOM 170 SG CYS A 11 34.084 28.495 24.961 1.00 0.00 S ATOM 0 H CYS A 11 30.614 25.688 25.338 1.00 0.00 H new ATOM 0 HA CYS A 11 33.577 25.656 25.270 1.00 0.00 H new ATOM 0 HB2 CYS A 11 32.241 27.459 23.884 1.00 0.00 H new ATOM 0 HB3 CYS A 11 31.796 28.103 25.452 1.00 0.00 H new ATOM 175 N PHE A 12 33.674 25.687 27.658 1.00 0.00 N ATOM 176 CA PHE A 12 33.713 25.433 29.104 1.00 0.00 C ATOM 177 C PHE A 12 35.142 25.306 29.655 1.00 0.00 C ATOM 178 O PHE A 12 36.100 25.223 28.883 1.00 0.00 O ATOM 179 CB PHE A 12 32.904 24.157 29.404 1.00 0.00 C ATOM 180 CG PHE A 12 33.563 22.861 28.976 1.00 0.00 C ATOM 181 CD1 PHE A 12 34.113 22.011 29.952 1.00 0.00 C ATOM 182 CD2 PHE A 12 33.630 22.497 27.616 1.00 0.00 C ATOM 183 CE1 PHE A 12 34.712 20.800 29.574 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.215 21.275 27.241 1.00 0.00 C ATOM 185 CZ PHE A 12 34.747 20.420 28.221 1.00 0.00 C ATOM 0 H PHE A 12 34.542 25.457 27.175 1.00 0.00 H new ATOM 0 HA PHE A 12 33.272 26.294 29.607 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.711 24.112 30.476 1.00 0.00 H new ATOM 0 HB3 PHE A 12 31.936 24.235 28.909 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.074 22.291 30.994 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.231 23.158 26.861 1.00 0.00 H new ATOM 0 HE1 PHE A 12 35.148 20.158 30.325 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.256 20.993 26.199 1.00 0.00 H new ATOM 0 HZ PHE A 12 35.182 19.473 27.936 1.00 0.00 H new ATOM 195 N ALA A 13 35.273 25.218 30.983 1.00 0.00 N ATOM 196 CA ALA A 13 36.527 25.097 31.737 1.00 0.00 C ATOM 197 C ALA A 13 37.537 26.235 31.480 1.00 0.00 C ATOM 198 O ALA A 13 38.749 26.016 31.412 1.00 0.00 O ATOM 199 CB ALA A 13 37.087 23.681 31.567 1.00 0.00 C ATOM 0 H ALA A 13 34.459 25.230 31.597 1.00 0.00 H new ATOM 0 HA ALA A 13 36.305 25.236 32.795 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.018 23.588 32.126 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.365 22.956 31.943 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.277 23.489 30.511 1.00 0.00 H new ATOM 205 N ASN A 14 37.022 27.453 31.280 1.00 0.00 N ATOM 206 CA ASN A 14 37.788 28.620 30.815 1.00 0.00 C ATOM 207 C ASN A 14 38.612 28.341 29.531 1.00 0.00 C ATOM 208 O ASN A 14 39.774 28.754 29.438 1.00 0.00 O ATOM 209 CB ASN A 14 38.644 29.209 31.960 1.00 0.00 C ATOM 210 CG ASN A 14 37.870 29.796 33.106 1.00 0.00 C ATOM 211 OD1 ASN A 14 37.658 29.172 34.136 1.00 0.00 O ATOM 212 ND2 ASN A 14 37.514 31.047 32.971 1.00 0.00 N ATOM 0 H ASN A 14 36.037 27.662 31.440 1.00 0.00 H new ATOM 0 HA ASN A 14 37.064 29.380 30.521 1.00 0.00 H new ATOM 0 HB2 ASN A 14 39.293 28.424 32.347 1.00 0.00 H new ATOM 0 HB3 ASN A 14 39.291 29.983 31.546 1.00 0.00 H new ATOM 0 HD21 ASN A 14 37.045 31.529 33.738 1.00 0.00 H new ATOM 0 HD22 ASN A 14 37.705 31.540 32.099 1.00 0.00 H new ATOM 219 N VAL A 15 38.071 27.605 28.550 1.00 0.00 N ATOM 220 CA VAL A 15 38.745 27.338 27.261 1.00 0.00 C ATOM 221 C VAL A 15 38.032 28.156 26.169 1.00 0.00 C ATOM 222 O VAL A 15 36.900 28.602 26.359 1.00 0.00 O ATOM 223 CB VAL A 15 38.803 25.816 26.979 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.634 25.436 25.744 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.442 25.043 28.142 1.00 0.00 C ATOM 0 H VAL A 15 37.150 27.174 28.624 1.00 0.00 H new ATOM 0 HA VAL A 15 39.787 27.658 27.284 1.00 0.00 H new ATOM 0 HB VAL A 15 37.757 25.552 26.825 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.623 24.353 25.617 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.208 25.909 24.859 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.661 25.776 25.878 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.463 23.980 27.904 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.460 25.400 28.300 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.857 25.200 29.048 1.00 0.00 H new ATOM 235 N ASP A 16 38.670 28.366 25.019 1.00 0.00 N ATOM 236 CA ASP A 16 38.084 28.988 23.826 1.00 0.00 C ATOM 237 C ASP A 16 37.993 27.878 22.791 1.00 0.00 C ATOM 238 O ASP A 16 38.805 27.693 21.880 1.00 0.00 O ATOM 239 CB ASP A 16 38.873 30.251 23.434 1.00 0.00 C ATOM 240 CG ASP A 16 38.190 31.099 22.353 1.00 0.00 C ATOM 241 OD1 ASP A 16 37.091 31.647 22.615 1.00 0.00 O ATOM 242 OD2 ASP A 16 38.788 31.317 21.274 1.00 0.00 O1- ATOM 0 H ASP A 16 39.645 28.099 24.884 1.00 0.00 H new ATOM 0 HA ASP A 16 37.078 29.382 23.970 1.00 0.00 H new ATOM 0 HB2 ASP A 16 39.023 30.864 24.322 1.00 0.00 H new ATOM 0 HB3 ASP A 16 39.861 29.955 23.080 1.00 0.00 H new ATOM 247 N VAL A 17 37.029 27.033 23.141 1.00 0.00 N ATOM 248 CA VAL A 17 36.738 25.724 22.597 1.00 0.00 C ATOM 249 C VAL A 17 36.164 25.836 21.187 1.00 0.00 C ATOM 250 O VAL A 17 35.659 26.892 20.806 1.00 0.00 O ATOM 251 CB VAL A 17 35.781 25.036 23.576 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.643 23.543 23.213 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.175 25.020 25.040 1.00 0.00 C ATOM 0 H VAL A 17 36.373 27.277 23.883 1.00 0.00 H new ATOM 0 HA VAL A 17 37.643 25.125 22.494 1.00 0.00 H new ATOM 0 HB VAL A 17 34.878 25.637 23.472 1.00 0.00 H new ATOM 0 HG11 VAL A 17 34.961 23.060 23.913 1.00 0.00 H new ATOM 0 HG12 VAL A 17 35.250 23.450 22.201 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.620 23.063 23.269 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.409 24.502 25.617 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.127 24.503 25.155 1.00 0.00 H new ATOM 0 HG23 VAL A 17 36.272 26.044 25.402 1.00 0.00 H new ATOM 263 N LYS A 18 36.207 24.748 20.410 1.00 0.00 N ATOM 264 CA LYS A 18 35.805 24.721 18.986 1.00 0.00 C ATOM 265 C LYS A 18 34.313 24.997 18.725 1.00 0.00 C ATOM 266 O LYS A 18 33.952 25.333 17.599 1.00 0.00 O ATOM 267 CB LYS A 18 36.234 23.384 18.352 1.00 0.00 C ATOM 268 CG LYS A 18 37.719 23.021 18.542 1.00 0.00 C ATOM 269 CD LYS A 18 38.693 24.075 17.993 1.00 0.00 C ATOM 270 CE LYS A 18 40.127 23.610 18.256 1.00 0.00 C ATOM 271 NZ LYS A 18 41.111 24.522 17.635 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.527 23.842 20.753 1.00 0.00 H new ATOM 0 HA LYS A 18 36.325 25.554 18.513 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.623 22.586 18.775 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.018 23.419 17.284 1.00 0.00 H new ATOM 0 HG2 LYS A 18 37.915 22.878 19.605 1.00 0.00 H new ATOM 0 HG3 LYS A 18 37.916 22.068 18.051 1.00 0.00 H new ATOM 0 HD2 LYS A 18 38.533 24.216 16.924 1.00 0.00 H new ATOM 0 HD3 LYS A 18 38.515 25.038 18.472 1.00 0.00 H new ATOM 0 HE2 LYS A 18 40.303 23.559 19.330 1.00 0.00 H new ATOM 0 HE3 LYS A 18 40.263 22.603 17.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 42.073 24.180 17.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 40.957 24.551 16.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 40.996 25.477 18.030 1.00 0.00 H new ATOM 285 N GLY A 19 33.458 24.888 19.745 1.00 0.00 N ATOM 286 CA GLY A 19 32.056 25.331 19.689 1.00 0.00 C ATOM 287 C GLY A 19 31.890 26.847 19.530 1.00 0.00 C ATOM 288 O GLY A 19 30.909 27.298 18.944 1.00 0.00 O ATOM 0 H GLY A 19 33.719 24.485 20.645 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.560 24.832 18.856 1.00 0.00 H new ATOM 0 HA3 GLY A 19 31.548 25.013 20.599 1.00 0.00 H new ATOM 292 N ASP A 20 32.889 27.613 19.986 1.00 0.00 N ATOM 293 CA ASP A 20 33.004 29.075 19.935 1.00 0.00 C ATOM 294 C ASP A 20 31.752 29.850 20.382 1.00 0.00 C ATOM 295 O ASP A 20 30.848 30.121 19.584 1.00 0.00 O ATOM 296 CB ASP A 20 33.492 29.539 18.553 1.00 0.00 C ATOM 297 CG ASP A 20 35.013 29.704 18.490 1.00 0.00 C ATOM 298 OD1 ASP A 20 35.683 28.969 17.722 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.537 30.580 19.217 1.00 0.00 O1- ATOM 0 H ASP A 20 33.702 27.192 20.436 1.00 0.00 H new ATOM 0 HA ASP A 20 33.755 29.324 20.685 1.00 0.00 H new ATOM 0 HB2 ASP A 20 33.177 28.817 17.799 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.017 30.488 18.304 1.00 0.00 H new ATOM 304 N CYS A 21 31.746 30.338 21.629 1.00 0.00 N ATOM 305 CA CYS A 21 30.712 31.270 22.092 1.00 0.00 C ATOM 306 C CYS A 21 30.718 32.601 21.318 1.00 0.00 C ATOM 307 O CYS A 21 29.708 33.310 21.253 1.00 0.00 O ATOM 308 CB CYS A 21 30.863 31.514 23.594 1.00 0.00 C ATOM 309 SG CYS A 21 29.411 32.351 24.277 1.00 0.00 S ATOM 0 H CYS A 21 32.445 30.103 22.334 1.00 0.00 H new ATOM 0 HA CYS A 21 29.746 30.805 21.896 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.011 30.563 24.106 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.752 32.117 23.779 1.00 0.00 H new ATOM 314 N LYS A 22 31.856 32.917 20.684 1.00 0.00 N ATOM 315 CA LYS A 22 32.014 33.984 19.686 1.00 0.00 C ATOM 316 C LYS A 22 30.805 34.063 18.737 1.00 0.00 C ATOM 317 O LYS A 22 30.339 35.162 18.457 1.00 0.00 O ATOM 318 CB LYS A 22 33.290 33.664 18.878 1.00 0.00 C ATOM 319 CG LYS A 22 33.655 34.644 17.749 1.00 0.00 C ATOM 320 CD LYS A 22 34.316 35.943 18.218 1.00 0.00 C ATOM 321 CE LYS A 22 35.683 35.656 18.846 1.00 0.00 C ATOM 322 NZ LYS A 22 36.426 36.904 19.094 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.727 32.416 20.860 1.00 0.00 H new ATOM 0 HA LYS A 22 32.087 34.948 20.190 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.129 33.616 19.572 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.178 32.671 18.444 1.00 0.00 H new ATOM 0 HG2 LYS A 22 34.327 34.141 17.053 1.00 0.00 H new ATOM 0 HG3 LYS A 22 32.750 34.892 17.195 1.00 0.00 H new ATOM 0 HD2 LYS A 22 34.433 36.623 17.374 1.00 0.00 H new ATOM 0 HD3 LYS A 22 33.674 36.443 18.944 1.00 0.00 H new ATOM 0 HE2 LYS A 22 35.550 35.116 19.784 1.00 0.00 H new ATOM 0 HE3 LYS A 22 36.261 35.010 18.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 36.971 36.814 19.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 37.075 37.085 18.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 35.757 37.695 19.181 1.00 0.00 H new ATOM 336 N ARG A 23 30.270 32.923 18.276 1.00 0.00 N ATOM 337 CA ARG A 23 29.244 32.842 17.217 1.00 0.00 C ATOM 338 C ARG A 23 27.859 33.311 17.672 1.00 0.00 C ATOM 339 O ARG A 23 27.227 34.112 16.980 1.00 0.00 O ATOM 340 CB ARG A 23 29.213 31.417 16.633 1.00 0.00 C ATOM 341 CG ARG A 23 30.604 31.002 16.140 1.00 0.00 C ATOM 342 CD ARG A 23 30.608 29.672 15.402 1.00 0.00 C ATOM 343 NE ARG A 23 30.356 28.495 16.242 1.00 0.00 N ATOM 344 CZ ARG A 23 30.027 27.312 15.757 1.00 0.00 C ATOM 345 NH1 ARG A 23 29.951 27.059 14.481 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 29.777 26.330 16.561 1.00 0.00 N ATOM 0 H ARG A 23 30.543 32.008 18.635 1.00 0.00 H new ATOM 0 HA ARG A 23 29.529 33.541 16.430 1.00 0.00 H new ATOM 0 HB2 ARG A 23 28.867 30.715 17.392 1.00 0.00 H new ATOM 0 HB3 ARG A 23 28.501 31.372 15.809 1.00 0.00 H new ATOM 0 HG2 ARG A 23 30.994 31.777 15.480 1.00 0.00 H new ATOM 0 HG3 ARG A 23 31.280 30.939 16.993 1.00 0.00 H new ATOM 0 HD2 ARG A 23 29.853 29.707 14.617 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.573 29.549 14.911 1.00 0.00 H new ATOM 0 HE ARG A 23 30.439 28.596 17.254 1.00 0.00 H new ATOM 0 HH11 ARG A 23 30.151 27.794 13.803 1.00 0.00 H new ATOM 0 HH12 ARG A 23 29.692 26.126 14.161 1.00 0.00 H new ATOM 0 HH21 ARG A 23 29.834 26.470 17.570 1.00 0.00 H new ATOM 0 HH22 ARG A 23 29.523 25.416 16.186 1.00 0.00 H new ATOM 360 N HIS A 24 27.429 32.908 18.869 1.00 0.00 N ATOM 361 CA HIS A 24 26.227 33.430 19.537 1.00 0.00 C ATOM 362 C HIS A 24 26.353 34.934 19.805 1.00 0.00 C ATOM 363 O HIS A 24 25.429 35.692 19.504 1.00 0.00 O ATOM 364 CB HIS A 24 25.976 32.624 20.826 1.00 0.00 C ATOM 365 CG HIS A 24 25.122 33.320 21.864 1.00 0.00 C ATOM 366 ND1 HIS A 24 23.743 33.564 21.790 1.00 0.00 N ATOM 367 CD2 HIS A 24 25.602 33.874 23.014 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.443 34.289 22.883 1.00 0.00 C ATOM 369 NE2 HIS A 24 24.536 34.478 23.639 1.00 0.00 N ATOM 0 H HIS A 24 27.913 32.196 19.415 1.00 0.00 H new ATOM 0 HA HIS A 24 25.363 33.309 18.883 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.499 31.681 20.559 1.00 0.00 H new ATOM 0 HB3 HIS A 24 26.938 32.378 21.275 1.00 0.00 H new ATOM 0 HD2 HIS A 24 26.623 33.844 23.366 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.459 34.667 23.119 1.00 0.00 H new ATOM 0 HE2 HIS A 24 24.570 34.983 24.525 1.00 0.00 H new ATOM 377 N CYS A 25 27.507 35.396 20.291 1.00 0.00 N ATOM 378 CA CYS A 25 27.713 36.819 20.577 1.00 0.00 C ATOM 379 C CYS A 25 27.916 37.687 19.315 1.00 0.00 C ATOM 380 O CYS A 25 27.497 38.844 19.310 1.00 0.00 O ATOM 381 CB CYS A 25 28.831 36.949 21.610 1.00 0.00 C ATOM 382 SG CYS A 25 28.359 36.328 23.249 1.00 0.00 S ATOM 0 H CYS A 25 28.314 34.806 20.495 1.00 0.00 H new ATOM 0 HA CYS A 25 26.797 37.229 21.002 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.707 36.403 21.259 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.120 37.997 21.694 1.00 0.00 H new ATOM 387 N LYS A 26 28.408 37.137 18.194 1.00 0.00 N ATOM 388 CA LYS A 26 28.522 37.838 16.893 1.00 0.00 C ATOM 389 C LYS A 26 27.152 38.261 16.341 1.00 0.00 C ATOM 390 O LYS A 26 27.055 39.255 15.619 1.00 0.00 O ATOM 391 CB LYS A 26 29.292 36.929 15.911 1.00 0.00 C ATOM 392 CG LYS A 26 29.588 37.489 14.505 1.00 0.00 C ATOM 393 CD LYS A 26 30.580 38.668 14.480 1.00 0.00 C ATOM 394 CE LYS A 26 29.905 40.042 14.365 1.00 0.00 C ATOM 395 NZ LYS A 26 29.477 40.346 12.978 1.00 0.00 N1+ ATOM 0 H LYS A 26 28.746 36.175 18.159 1.00 0.00 H new ATOM 0 HA LYS A 26 29.077 38.766 17.032 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.242 36.663 16.374 1.00 0.00 H new ATOM 0 HB3 LYS A 26 28.725 36.005 15.793 1.00 0.00 H new ATOM 0 HG2 LYS A 26 29.983 36.685 13.884 1.00 0.00 H new ATOM 0 HG3 LYS A 26 28.650 37.810 14.051 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.182 38.644 15.388 1.00 0.00 H new ATOM 0 HD3 LYS A 26 31.264 38.538 13.641 1.00 0.00 H new ATOM 0 HE2 LYS A 26 29.038 40.075 15.025 1.00 0.00 H new ATOM 0 HE3 LYS A 26 30.596 40.813 14.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.027 41.283 12.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.306 40.342 12.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 28.797 39.626 12.659 1.00 0.00 H new ATOM 409 N ALA A 27 26.082 37.575 16.740 1.00 0.00 N ATOM 410 CA ALA A 27 24.698 37.961 16.462 1.00 0.00 C ATOM 411 C ALA A 27 24.194 39.140 17.328 1.00 0.00 C ATOM 412 O ALA A 27 23.229 39.812 16.964 1.00 0.00 O ATOM 413 CB ALA A 27 23.841 36.720 16.684 1.00 0.00 C ATOM 0 H ALA A 27 26.155 36.713 17.280 1.00 0.00 H new ATOM 0 HA ALA A 27 24.632 38.323 15.436 1.00 0.00 H new ATOM 0 HB1 ALA A 27 22.796 36.960 16.488 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.165 35.929 16.008 1.00 0.00 H new ATOM 0 HB3 ALA A 27 23.949 36.383 17.715 1.00 0.00 H new ATOM 419 N GLU A 28 24.850 39.416 18.456 1.00 0.00 N ATOM 420 CA GLU A 28 24.591 40.537 19.381 1.00 0.00 C ATOM 421 C GLU A 28 25.557 41.723 19.138 1.00 0.00 C ATOM 422 O GLU A 28 25.557 42.700 19.891 1.00 0.00 O ATOM 423 CB GLU A 28 24.715 40.025 20.833 1.00 0.00 C ATOM 424 CG GLU A 28 23.725 38.922 21.236 1.00 0.00 C ATOM 425 CD GLU A 28 22.505 39.488 21.965 1.00 0.00 C ATOM 426 OE1 GLU A 28 22.340 39.204 23.179 1.00 0.00 O ATOM 427 OE2 GLU A 28 21.744 40.275 21.352 1.00 0.00 O1- ATOM 0 H GLU A 28 25.624 38.832 18.774 1.00 0.00 H new ATOM 0 HA GLU A 28 23.583 40.910 19.201 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.728 39.651 20.982 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.585 40.870 21.509 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.399 38.384 20.346 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.229 38.199 21.878 1.00 0.00 H new ATOM 434 N ASP A 29 26.394 41.643 18.091 1.00 0.00 N ATOM 435 CA ASP A 29 27.536 42.536 17.809 1.00 0.00 C ATOM 436 C ASP A 29 28.646 42.483 18.889 1.00 0.00 C ATOM 437 O ASP A 29 29.493 43.372 18.955 1.00 0.00 O ATOM 438 CB ASP A 29 27.029 43.952 17.458 1.00 0.00 C ATOM 439 CG ASP A 29 28.081 44.869 16.826 1.00 0.00 C ATOM 440 OD1 ASP A 29 28.536 45.847 17.471 1.00 0.00 O ATOM 441 OD2 ASP A 29 28.381 44.680 15.623 1.00 0.00 O1- ATOM 0 H ASP A 29 26.290 40.918 17.381 1.00 0.00 H new ATOM 0 HA ASP A 29 28.052 42.164 16.924 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.186 43.862 16.773 1.00 0.00 H new ATOM 0 HB3 ASP A 29 26.653 44.424 18.366 1.00 0.00 H new ATOM 446 N LYS A 30 28.671 41.429 19.723 1.00 0.00 N ATOM 447 CA LYS A 30 29.564 41.281 20.890 1.00 0.00 C ATOM 448 C LYS A 30 30.607 40.158 20.749 1.00 0.00 C ATOM 449 O LYS A 30 30.456 39.232 19.956 1.00 0.00 O ATOM 450 CB LYS A 30 28.754 40.982 22.163 1.00 0.00 C ATOM 451 CG LYS A 30 27.675 41.983 22.577 1.00 0.00 C ATOM 452 CD LYS A 30 28.248 43.354 22.952 1.00 0.00 C ATOM 453 CE LYS A 30 27.124 44.356 23.218 1.00 0.00 C ATOM 454 NZ LYS A 30 26.362 44.635 21.981 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.050 40.629 19.601 1.00 0.00 H new ATOM 0 HA LYS A 30 30.089 42.234 20.953 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.277 40.010 22.035 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.456 40.886 22.991 1.00 0.00 H new ATOM 0 HG2 LYS A 30 26.964 42.103 21.759 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.120 41.582 23.425 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.876 43.261 23.838 1.00 0.00 H new ATOM 0 HD3 LYS A 30 28.885 43.720 22.147 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.454 43.962 23.982 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.543 45.283 23.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.732 45.447 22.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.023 44.853 21.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 25.795 43.801 21.727 1.00 0.00 H new ATOM 468 N GLU A 31 31.634 40.203 21.594 1.00 0.00 N ATOM 469 CA GLU A 31 32.584 39.101 21.831 1.00 0.00 C ATOM 470 C GLU A 31 31.931 38.044 22.740 1.00 0.00 C ATOM 471 O GLU A 31 31.038 38.393 23.509 1.00 0.00 O ATOM 472 CB GLU A 31 33.850 39.631 22.520 1.00 0.00 C ATOM 473 CG GLU A 31 34.722 40.532 21.636 1.00 0.00 C ATOM 474 CD GLU A 31 35.535 39.716 20.625 1.00 0.00 C ATOM 475 OE1 GLU A 31 34.976 39.214 19.625 1.00 0.00 O ATOM 476 OE2 GLU A 31 36.758 39.509 20.825 1.00 0.00 O1- ATOM 0 H GLU A 31 31.841 41.030 22.154 1.00 0.00 H new ATOM 0 HA GLU A 31 32.851 38.658 20.872 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.558 40.188 23.410 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.448 38.784 22.856 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.089 41.243 21.105 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.398 41.113 22.263 1.00 0.00 H new ATOM 483 N GLY A 32 32.371 36.779 22.710 1.00 0.00 N ATOM 484 CA GLY A 32 31.791 35.696 23.526 1.00 0.00 C ATOM 485 C GLY A 32 32.818 34.991 24.414 1.00 0.00 C ATOM 486 O GLY A 32 33.700 34.314 23.880 1.00 0.00 O ATOM 0 H GLY A 32 33.143 36.473 22.117 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.000 36.107 24.153 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.327 34.963 22.867 1.00 0.00 H new ATOM 490 N ILE A 33 32.713 35.125 25.744 1.00 0.00 N ATOM 491 CA ILE A 33 33.685 34.565 26.705 1.00 0.00 C ATOM 492 C ILE A 33 33.094 33.522 27.669 1.00 0.00 C ATOM 493 O ILE A 33 32.115 33.747 28.381 1.00 0.00 O ATOM 494 CB ILE A 33 34.557 35.645 27.392 1.00 0.00 C ATOM 495 CG1 ILE A 33 33.823 36.882 27.950 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.613 36.141 26.384 1.00 0.00 C ATOM 497 CD1 ILE A 33 33.036 36.632 29.238 1.00 0.00 C ATOM 0 H ILE A 33 31.946 35.628 26.190 1.00 0.00 H new ATOM 0 HA ILE A 33 34.380 33.987 26.096 1.00 0.00 H new ATOM 0 HB ILE A 33 34.976 35.141 28.263 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.554 37.669 28.134 1.00 0.00 H new ATOM 0 HG13 ILE A 33 33.138 37.255 27.189 1.00 0.00 H new ATOM 0 HG21 ILE A 33 36.235 36.903 26.854 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.238 35.305 26.071 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.114 36.567 25.514 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.554 37.557 29.555 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.277 35.870 29.059 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.715 36.291 30.019 1.00 0.00 H new ATOM 509 N CYS A 34 33.718 32.346 27.690 1.00 0.00 N ATOM 510 CA CYS A 34 33.273 31.152 28.409 1.00 0.00 C ATOM 511 C CYS A 34 33.958 31.068 29.791 1.00 0.00 C ATOM 512 O CYS A 34 34.809 30.214 30.042 1.00 0.00 O ATOM 513 CB CYS A 34 33.505 29.927 27.505 1.00 0.00 C ATOM 514 SG CYS A 34 33.403 30.235 25.721 1.00 0.00 S ATOM 0 H CYS A 34 34.589 32.191 27.182 1.00 0.00 H new ATOM 0 HA CYS A 34 32.206 31.192 28.627 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.489 29.515 27.728 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.773 29.163 27.765 1.00 0.00 H new ATOM 519 N HIS A 35 33.623 32.019 30.670 1.00 0.00 N ATOM 520 CA HIS A 35 34.260 32.331 31.974 1.00 0.00 C ATOM 521 C HIS A 35 34.118 31.267 33.095 1.00 0.00 C ATOM 522 O HIS A 35 34.057 31.589 34.283 1.00 0.00 O ATOM 523 CB HIS A 35 33.759 33.715 32.429 1.00 0.00 C ATOM 524 CG HIS A 35 32.268 33.748 32.670 1.00 0.00 C ATOM 525 ND1 HIS A 35 31.320 34.002 31.726 1.00 0.00 N flip ATOM 526 CD2 HIS A 35 31.629 33.441 33.874 1.00 0.00 C flip ATOM 527 CE1 HIS A 35 30.105 33.814 32.340 1.00 0.00 C flip ATOM 528 NE2 HIS A 35 30.314 33.482 33.616 1.00 0.00 N flip ATOM 0 H HIS A 35 32.840 32.645 30.483 1.00 0.00 H new ATOM 0 HA HIS A 35 35.336 32.328 31.797 1.00 0.00 H new ATOM 0 HB2 HIS A 35 34.277 34.001 33.345 1.00 0.00 H new ATOM 0 HB3 HIS A 35 34.017 34.456 31.673 1.00 0.00 H new ATOM 0 HD2 HIS A 35 32.099 33.216 34.820 1.00 0.00 H new ATOM 0 HE1 HIS A 35 29.139 33.918 31.868 1.00 0.00 H new ATOM 0 HE2 HIS A 35 29.579 33.288 34.296 1.00 0.00 H new ATOM 536 N GLY A 36 34.040 29.989 32.737 1.00 0.00 N ATOM 537 CA GLY A 36 33.787 28.865 33.640 1.00 0.00 C ATOM 538 C GLY A 36 33.139 27.733 32.859 1.00 0.00 C ATOM 539 O GLY A 36 33.673 27.314 31.835 1.00 0.00 O ATOM 0 H GLY A 36 34.156 29.693 31.768 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.721 28.526 34.088 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.137 29.178 34.457 1.00 0.00 H new ATOM 543 N THR A 37 31.971 27.264 33.296 1.00 0.00 N ATOM 544 CA THR A 37 31.115 26.329 32.544 1.00 0.00 C ATOM 545 C THR A 37 29.886 26.992 31.910 1.00 0.00 C ATOM 546 O THR A 37 29.059 26.284 31.339 1.00 0.00 O ATOM 547 CB THR A 37 30.718 25.100 33.378 1.00 0.00 C ATOM 548 OG1 THR A 37 29.968 25.447 34.529 1.00 0.00 O ATOM 549 CG2 THR A 37 31.948 24.297 33.801 1.00 0.00 C ATOM 0 H THR A 37 31.579 27.525 34.201 1.00 0.00 H new ATOM 0 HA THR A 37 31.735 25.983 31.717 1.00 0.00 H new ATOM 0 HB THR A 37 30.088 24.487 32.733 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.737 24.635 35.026 1.00 0.00 H new ATOM 0 HG21 THR A 37 31.635 23.434 34.389 1.00 0.00 H new ATOM 0 HG22 THR A 37 32.483 23.957 32.914 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.605 24.927 34.402 1.00 0.00 H new ATOM 557 N LYS A 38 29.763 28.326 31.972 1.00 0.00 N ATOM 558 CA LYS A 38 28.770 29.150 31.258 1.00 0.00 C ATOM 559 C LYS A 38 29.466 30.155 30.330 1.00 0.00 C ATOM 560 O LYS A 38 30.684 30.336 30.396 1.00 0.00 O ATOM 561 CB LYS A 38 27.871 29.901 32.264 1.00 0.00 C ATOM 562 CG LYS A 38 27.307 29.052 33.411 1.00 0.00 C ATOM 563 CD LYS A 38 26.359 27.930 32.969 1.00 0.00 C ATOM 564 CE LYS A 38 26.016 27.024 34.157 1.00 0.00 C ATOM 565 NZ LYS A 38 25.132 27.676 35.153 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.385 28.891 32.551 1.00 0.00 H new ATOM 0 HA LYS A 38 28.150 28.487 30.654 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.444 30.723 32.692 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.037 30.343 31.719 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.138 28.612 33.962 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.777 29.706 34.103 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.446 28.358 32.554 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.824 27.343 32.177 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.532 26.120 33.788 1.00 0.00 H new ATOM 0 HE3 LYS A 38 26.939 26.714 34.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 24.937 27.013 35.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 25.601 28.524 35.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 24.238 27.948 34.698 1.00 0.00 H new ATOM 579 N CYS A 39 28.693 30.851 29.497 1.00 0.00 N ATOM 580 CA CYS A 39 29.175 31.975 28.693 1.00 0.00 C ATOM 581 C CYS A 39 28.395 33.280 28.939 1.00 0.00 C ATOM 582 O CYS A 39 27.201 33.290 29.262 1.00 0.00 O ATOM 583 CB CYS A 39 29.182 31.590 27.210 1.00 0.00 C ATOM 584 SG CYS A 39 29.967 32.833 26.154 1.00 0.00 S ATOM 0 H CYS A 39 27.703 30.648 29.359 1.00 0.00 H new ATOM 0 HA CYS A 39 30.196 32.186 29.011 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.703 30.640 27.090 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.156 31.435 26.877 1.00 0.00 H new ATOM 589 N LYS A 40 29.099 34.397 28.745 1.00 0.00 N ATOM 590 CA LYS A 40 28.615 35.781 28.743 1.00 0.00 C ATOM 591 C LYS A 40 29.170 36.485 27.501 1.00 0.00 C ATOM 592 O LYS A 40 30.301 36.201 27.098 1.00 0.00 O ATOM 593 CB LYS A 40 29.068 36.433 30.069 1.00 0.00 C ATOM 594 CG LYS A 40 29.611 37.861 29.966 1.00 0.00 C ATOM 595 CD LYS A 40 30.055 38.415 31.323 1.00 0.00 C ATOM 596 CE LYS A 40 28.880 39.004 32.105 1.00 0.00 C ATOM 597 NZ LYS A 40 28.481 40.336 31.595 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.103 34.355 28.571 1.00 0.00 H new ATOM 0 HA LYS A 40 27.528 35.850 28.690 1.00 0.00 H new ATOM 0 HB2 LYS A 40 28.222 36.436 30.756 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.839 35.804 30.515 1.00 0.00 H new ATOM 0 HG2 LYS A 40 30.455 37.877 29.276 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.843 38.510 29.545 1.00 0.00 H new ATOM 0 HD2 LYS A 40 30.519 37.620 31.907 1.00 0.00 H new ATOM 0 HD3 LYS A 40 30.813 39.183 31.172 1.00 0.00 H new ATOM 0 HE2 LYS A 40 28.030 38.325 32.046 1.00 0.00 H new ATOM 0 HE3 LYS A 40 29.151 39.086 33.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 27.751 40.741 32.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 29.310 40.964 31.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 28.101 40.239 30.632 1.00 0.00 H new ATOM 611 N CYS A 41 28.429 37.433 26.924 1.00 0.00 N ATOM 612 CA CYS A 41 29.033 38.302 25.918 1.00 0.00 C ATOM 613 C CYS A 41 29.855 39.413 26.575 1.00 0.00 C ATOM 614 O CYS A 41 29.431 40.008 27.569 1.00 0.00 O ATOM 615 CB CYS A 41 28.034 38.899 24.941 1.00 0.00 C ATOM 616 SG CYS A 41 27.041 37.710 23.984 1.00 0.00 S ATOM 0 H CYS A 41 27.446 37.614 27.127 1.00 0.00 H new ATOM 0 HA CYS A 41 29.690 37.658 25.333 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.354 39.545 25.497 1.00 0.00 H new ATOM 0 HB3 CYS A 41 28.576 39.535 24.241 1.00 0.00 H new ATOM 621 N GLY A 42 31.015 39.704 25.991 1.00 0.00 N ATOM 622 CA GLY A 42 32.014 40.602 26.552 1.00 0.00 C ATOM 623 C GLY A 42 31.702 42.060 26.246 1.00 0.00 C ATOM 624 O GLY A 42 31.022 42.742 27.011 1.00 0.00 O ATOM 0 H GLY A 42 31.291 39.310 25.091 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.064 40.460 27.632 1.00 0.00 H new ATOM 0 HA3 GLY A 42 32.996 40.349 26.151 1.00 0.00 H new ATOM 628 N VAL A 43 32.200 42.528 25.103 1.00 0.00 N ATOM 629 CA VAL A 43 32.097 43.904 24.609 1.00 0.00 C ATOM 630 C VAL A 43 31.812 43.919 23.102 1.00 0.00 C ATOM 631 O VAL A 43 31.976 42.881 22.457 1.00 0.00 O ATOM 632 CB VAL A 43 33.405 44.676 24.909 1.00 0.00 C ATOM 633 CG1 VAL A 43 33.641 44.773 26.415 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.645 44.045 24.259 1.00 0.00 C ATOM 0 H VAL A 43 32.715 41.926 24.460 1.00 0.00 H new ATOM 0 HA VAL A 43 31.269 44.393 25.122 1.00 0.00 H new ATOM 0 HB VAL A 43 33.268 45.667 24.477 1.00 0.00 H new ATOM 0 HG11 VAL A 43 34.565 45.319 26.604 1.00 0.00 H new ATOM 0 HG12 VAL A 43 32.807 45.298 26.881 1.00 0.00 H new ATOM 0 HG13 VAL A 43 33.719 43.771 26.836 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.527 44.635 24.509 1.00 0.00 H new ATOM 0 HG22 VAL A 43 34.772 43.028 24.629 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.517 44.024 23.177 1.00 0.00 H new ATOM 644 N PRO A 44 31.378 45.054 22.522 1.00 0.00 N ATOM 645 CA PRO A 44 31.298 45.259 21.076 1.00 0.00 C ATOM 646 C PRO A 44 32.590 44.851 20.359 1.00 0.00 C ATOM 647 O PRO A 44 33.682 45.247 20.776 1.00 0.00 O ATOM 648 CB PRO A 44 31.001 46.752 20.903 1.00 0.00 C ATOM 649 CG PRO A 44 30.266 47.136 22.185 1.00 0.00 C ATOM 650 CD PRO A 44 30.897 46.226 23.232 1.00 0.00 C ATOM 0 HA PRO A 44 30.525 44.635 20.628 1.00 0.00 H new ATOM 0 HB2 PRO A 44 31.917 47.329 20.781 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.388 46.937 20.021 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.406 48.189 22.430 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.192 46.968 22.100 1.00 0.00 H new ATOM 0 HD2 PRO A 44 31.715 46.732 23.744 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.169 45.947 23.993 1.00 0.00 H new ATOM 658 N ILE A 45 32.476 44.059 19.289 1.00 0.00 N ATOM 659 CA ILE A 45 33.632 43.422 18.623 1.00 0.00 C ATOM 660 C ILE A 45 34.586 44.390 17.930 1.00 0.00 C ATOM 661 O ILE A 45 35.723 44.013 17.651 1.00 0.00 O ATOM 662 CB ILE A 45 33.181 42.361 17.596 1.00 0.00 C ATOM 663 CG1 ILE A 45 32.448 42.968 16.378 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.327 41.273 18.247 1.00 0.00 C ATOM 665 CD1 ILE A 45 33.399 43.159 15.187 1.00 0.00 C ATOM 0 H ILE A 45 31.581 43.837 18.854 1.00 0.00 H new ATOM 0 HA ILE A 45 34.182 42.959 19.442 1.00 0.00 H new ATOM 0 HB ILE A 45 34.098 41.905 17.221 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.624 42.317 16.086 1.00 0.00 H new ATOM 0 HG13 ILE A 45 32.013 43.928 16.655 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.029 40.545 17.493 1.00 0.00 H new ATOM 0 HG22 ILE A 45 32.905 40.774 19.025 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.438 41.724 18.688 1.00 0.00 H new ATOM 0 HD11 ILE A 45 32.850 43.588 14.348 1.00 0.00 H new ATOM 0 HD12 ILE A 45 34.209 43.831 15.472 1.00 0.00 H new ATOM 0 HD13 ILE A 45 33.814 42.194 14.894 1.00 0.00 H new