USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=4 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 37 THR OG1 : rot 180:sc= 0.011 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -111:sc= 0.0103 (180deg=-0.00812) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 GLN : amide:sc= 1.12 K(o=1.1,f=-6.3!) USER MOD Single : A 14 ASN : amide:sc= 0.869 K(o=0.87,f=-2.8!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.49 X(o=-0.49,f=-0.15) USER MOD Single : A 26 LYS NZ :NH3+ 174:sc= 1.19 (180deg=1.17) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0.372 (180deg=0.36) USER MOD Single : A 35 HIS : no HD1:sc= -0.541 X(o=-0.54,f=-0.071) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ALA A 5 27.833 20.802 28.513 1.00 0.00 N ATOM 76 CA ALA A 5 28.410 21.201 27.223 1.00 0.00 C ATOM 77 C ALA A 5 27.416 21.228 26.034 1.00 0.00 C ATOM 78 O ALA A 5 27.828 21.427 24.892 1.00 0.00 O ATOM 79 CB ALA A 5 29.687 20.401 26.948 1.00 0.00 C ATOM 0 HA ALA A 5 28.682 22.253 27.315 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.107 20.704 25.989 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.413 20.591 27.739 1.00 0.00 H new ATOM 0 HB3 ALA A 5 29.451 19.337 26.920 1.00 0.00 H new ATOM 85 N LYS A 6 26.108 21.088 26.295 1.00 0.00 N ATOM 86 CA LYS A 6 25.035 21.008 25.284 1.00 0.00 C ATOM 87 C LYS A 6 24.042 22.179 25.356 1.00 0.00 C ATOM 88 O LYS A 6 23.040 22.180 24.639 1.00 0.00 O ATOM 89 CB LYS A 6 24.385 19.613 25.344 1.00 0.00 C ATOM 90 CG LYS A 6 25.354 18.564 24.769 1.00 0.00 C ATOM 91 CD LYS A 6 24.794 17.141 24.845 1.00 0.00 C ATOM 92 CE LYS A 6 25.780 16.189 24.171 1.00 0.00 C ATOM 93 NZ LYS A 6 25.375 14.777 24.339 1.00 0.00 N1+ ATOM 0 H LYS A 6 25.752 21.025 27.249 1.00 0.00 H new ATOM 0 HA LYS A 6 25.474 21.123 24.293 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.133 19.363 26.374 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.453 19.611 24.778 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.574 18.809 23.730 1.00 0.00 H new ATOM 0 HG3 LYS A 6 26.297 18.609 25.314 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.639 16.851 25.884 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.823 17.090 24.352 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.846 16.425 23.109 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.774 16.336 24.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 26.067 14.159 23.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 25.336 14.545 25.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 24.437 14.632 23.914 1.00 0.00 H new ATOM 107 N ASN A 7 24.327 23.183 26.195 1.00 0.00 N ATOM 108 CA ASN A 7 23.602 24.468 26.219 1.00 0.00 C ATOM 109 C ASN A 7 24.526 25.709 26.259 1.00 0.00 C ATOM 110 O ASN A 7 24.086 26.805 25.914 1.00 0.00 O ATOM 111 CB ASN A 7 22.613 24.521 27.400 1.00 0.00 C ATOM 112 CG ASN A 7 21.303 23.800 27.140 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.319 24.391 26.716 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.240 22.516 27.396 1.00 0.00 N ATOM 0 H ASN A 7 25.076 23.129 26.886 1.00 0.00 H new ATOM 0 HA ASN A 7 23.059 24.510 25.275 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.088 24.084 28.279 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.401 25.564 27.637 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.369 22.007 27.242 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.062 22.026 27.749 1.00 0.00 H new ATOM 121 N GLN A 8 25.790 25.550 26.665 1.00 0.00 N ATOM 122 CA GLN A 8 26.790 26.613 26.856 1.00 0.00 C ATOM 123 C GLN A 8 27.711 26.773 25.637 1.00 0.00 C ATOM 124 O GLN A 8 28.877 27.145 25.766 1.00 0.00 O ATOM 125 CB GLN A 8 27.582 26.395 28.152 1.00 0.00 C ATOM 126 CG GLN A 8 28.214 24.999 28.222 1.00 0.00 C ATOM 127 CD GLN A 8 27.286 24.059 28.968 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.456 23.361 28.388 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.382 24.057 30.269 1.00 0.00 N ATOM 0 H GLN A 8 26.166 24.627 26.882 1.00 0.00 H new ATOM 0 HA GLN A 8 26.250 27.555 26.953 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.365 27.150 28.228 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.921 26.535 29.007 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.399 24.622 27.216 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.179 25.050 28.726 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.078 24.644 30.730 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.762 23.469 30.825 1.00 0.00 H new ATOM 138 N PHE A 9 27.208 26.439 24.445 1.00 0.00 N ATOM 139 CA PHE A 9 27.946 26.561 23.180 1.00 0.00 C ATOM 140 C PHE A 9 29.219 25.693 23.185 1.00 0.00 C ATOM 141 O PHE A 9 30.250 26.049 22.616 1.00 0.00 O ATOM 142 CB PHE A 9 28.148 28.056 22.855 1.00 0.00 C ATOM 143 CG PHE A 9 26.862 28.855 23.004 1.00 0.00 C ATOM 144 CD1 PHE A 9 25.930 28.907 21.952 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.543 29.449 24.238 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.695 29.557 22.132 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.314 30.100 24.425 1.00 0.00 C ATOM 148 CZ PHE A 9 24.387 30.151 23.370 1.00 0.00 C ATOM 0 H PHE A 9 26.264 26.071 24.328 1.00 0.00 H new ATOM 0 HA PHE A 9 27.369 26.152 22.351 1.00 0.00 H new ATOM 0 HB2 PHE A 9 28.910 28.470 23.516 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.521 28.157 21.836 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.163 28.447 21.003 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.252 29.404 25.051 1.00 0.00 H new ATOM 0 HE1 PHE A 9 23.984 29.600 21.320 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.082 30.559 25.374 1.00 0.00 H new ATOM 0 HZ PHE A 9 23.438 30.646 23.509 1.00 0.00 H new ATOM 158 N GLY A 10 29.156 24.561 23.902 1.00 0.00 N ATOM 159 CA GLY A 10 30.273 23.629 24.088 1.00 0.00 C ATOM 160 C GLY A 10 31.483 24.185 24.854 1.00 0.00 C ATOM 161 O GLY A 10 32.507 23.500 24.910 1.00 0.00 O ATOM 0 H GLY A 10 28.305 24.263 24.379 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.904 22.750 24.616 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.610 23.294 23.107 1.00 0.00 H new ATOM 165 N CYS A 11 31.404 25.394 25.427 1.00 0.00 N ATOM 166 CA CYS A 11 32.513 26.083 26.059 1.00 0.00 C ATOM 167 C CYS A 11 32.628 25.604 27.502 1.00 0.00 C ATOM 168 O CYS A 11 31.630 25.561 28.226 1.00 0.00 O ATOM 169 CB CYS A 11 32.346 27.605 25.887 1.00 0.00 C ATOM 170 SG CYS A 11 31.671 28.567 27.275 1.00 0.00 S ATOM 0 H CYS A 11 30.535 25.927 25.459 1.00 0.00 H new ATOM 0 HA CYS A 11 33.464 25.846 25.583 1.00 0.00 H new ATOM 0 HB2 CYS A 11 33.323 28.020 25.641 1.00 0.00 H new ATOM 0 HB3 CYS A 11 31.702 27.772 25.024 1.00 0.00 H new ATOM 175 N PHE A 12 33.832 25.212 27.921 1.00 0.00 N ATOM 176 CA PHE A 12 34.064 24.935 29.339 1.00 0.00 C ATOM 177 C PHE A 12 35.524 25.105 29.796 1.00 0.00 C ATOM 178 O PHE A 12 36.435 25.193 28.967 1.00 0.00 O ATOM 179 CB PHE A 12 33.492 23.564 29.720 1.00 0.00 C ATOM 180 CG PHE A 12 34.424 22.383 29.550 1.00 0.00 C ATOM 181 CD1 PHE A 12 35.010 21.803 30.690 1.00 0.00 C ATOM 182 CD2 PHE A 12 34.696 21.849 28.277 1.00 0.00 C ATOM 183 CE1 PHE A 12 35.842 20.682 30.567 1.00 0.00 C ATOM 184 CE2 PHE A 12 35.544 20.733 28.152 1.00 0.00 C ATOM 185 CZ PHE A 12 36.112 20.143 29.298 1.00 0.00 C ATOM 0 H PHE A 12 34.643 25.082 27.316 1.00 0.00 H new ATOM 0 HA PHE A 12 33.523 25.706 29.888 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.174 23.603 30.762 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.599 23.386 29.120 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.818 22.224 31.666 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.255 22.295 27.398 1.00 0.00 H new ATOM 0 HE1 PHE A 12 36.276 20.232 31.448 1.00 0.00 H new ATOM 0 HE2 PHE A 12 35.760 20.328 27.175 1.00 0.00 H new ATOM 0 HZ PHE A 12 36.753 19.279 29.201 1.00 0.00 H new ATOM 195 N ALA A 13 35.749 25.135 31.115 1.00 0.00 N ATOM 196 CA ALA A 13 37.024 25.437 31.779 1.00 0.00 C ATOM 197 C ALA A 13 37.674 26.750 31.302 1.00 0.00 C ATOM 198 O ALA A 13 38.881 26.823 31.067 1.00 0.00 O ATOM 199 CB ALA A 13 37.951 24.219 31.727 1.00 0.00 C ATOM 0 H ALA A 13 35.006 24.938 31.785 1.00 0.00 H new ATOM 0 HA ALA A 13 36.814 25.634 32.830 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.892 24.457 32.223 1.00 0.00 H new ATOM 0 HB2 ALA A 13 37.476 23.379 32.233 1.00 0.00 H new ATOM 0 HB3 ALA A 13 38.145 23.954 30.688 1.00 0.00 H new ATOM 205 N ASN A 14 36.850 27.787 31.128 1.00 0.00 N ATOM 206 CA ASN A 14 37.214 29.086 30.549 1.00 0.00 C ATOM 207 C ASN A 14 37.734 29.043 29.089 1.00 0.00 C ATOM 208 O ASN A 14 38.328 30.022 28.628 1.00 0.00 O ATOM 209 CB ASN A 14 38.133 29.874 31.508 1.00 0.00 C ATOM 210 CG ASN A 14 37.512 30.198 32.834 1.00 0.00 C ATOM 211 OD1 ASN A 14 36.579 30.977 32.948 1.00 0.00 O ATOM 212 ND2 ASN A 14 38.030 29.640 33.891 1.00 0.00 N ATOM 0 H ASN A 14 35.867 27.744 31.398 1.00 0.00 H new ATOM 0 HA ASN A 14 36.279 29.637 30.448 1.00 0.00 H new ATOM 0 HB2 ASN A 14 39.042 29.296 31.677 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.432 30.804 31.024 1.00 0.00 H new ATOM 0 HD21 ASN A 14 37.656 29.854 34.816 1.00 0.00 H new ATOM 0 HD22 ASN A 14 38.809 28.989 33.794 1.00 0.00 H new ATOM 219 N VAL A 15 37.508 27.964 28.327 1.00 0.00 N ATOM 220 CA VAL A 15 37.952 27.853 26.922 1.00 0.00 C ATOM 221 C VAL A 15 36.830 28.260 25.960 1.00 0.00 C ATOM 222 O VAL A 15 35.647 28.064 26.227 1.00 0.00 O ATOM 223 CB VAL A 15 38.526 26.452 26.597 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.286 26.421 25.260 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.525 25.998 27.672 1.00 0.00 C ATOM 0 H VAL A 15 37.011 27.139 28.664 1.00 0.00 H new ATOM 0 HA VAL A 15 38.775 28.554 26.781 1.00 0.00 H new ATOM 0 HB VAL A 15 37.659 25.792 26.552 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.667 25.416 25.081 1.00 0.00 H new ATOM 0 HG12 VAL A 15 38.611 26.702 24.451 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.119 27.123 25.298 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.911 25.011 27.416 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.350 26.708 27.725 1.00 0.00 H new ATOM 0 HG23 VAL A 15 39.023 25.952 28.639 1.00 0.00 H new ATOM 235 N ASP A 16 37.209 28.777 24.798 1.00 0.00 N ATOM 236 CA ASP A 16 36.367 29.098 23.649 1.00 0.00 C ATOM 237 C ASP A 16 36.597 27.959 22.676 1.00 0.00 C ATOM 238 O ASP A 16 37.479 27.934 21.814 1.00 0.00 O ATOM 239 CB ASP A 16 36.687 30.498 23.104 1.00 0.00 C ATOM 240 CG ASP A 16 36.016 30.785 21.755 1.00 0.00 C ATOM 241 OD1 ASP A 16 36.762 31.116 20.798 1.00 0.00 O ATOM 242 OD2 ASP A 16 34.770 30.712 21.677 1.00 0.00 O1- ATOM 0 H ASP A 16 38.188 29.000 24.619 1.00 0.00 H new ATOM 0 HA ASP A 16 35.305 29.166 23.887 1.00 0.00 H new ATOM 0 HB2 ASP A 16 36.366 31.246 23.829 1.00 0.00 H new ATOM 0 HB3 ASP A 16 37.767 30.601 22.996 1.00 0.00 H new ATOM 247 N VAL A 17 35.858 26.922 23.020 1.00 0.00 N ATOM 248 CA VAL A 17 35.930 25.575 22.505 1.00 0.00 C ATOM 249 C VAL A 17 35.228 25.523 21.126 1.00 0.00 C ATOM 250 O VAL A 17 34.722 26.537 20.637 1.00 0.00 O ATOM 251 CB VAL A 17 35.327 24.710 23.624 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.337 23.217 23.247 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.015 24.769 24.975 1.00 0.00 C ATOM 0 H VAL A 17 35.130 27.012 23.729 1.00 0.00 H new ATOM 0 HA VAL A 17 36.930 25.199 22.289 1.00 0.00 H new ATOM 0 HB VAL A 17 34.330 25.141 23.720 1.00 0.00 H new ATOM 0 HG11 VAL A 17 34.904 22.634 24.060 1.00 0.00 H new ATOM 0 HG12 VAL A 17 34.751 23.067 22.340 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.363 22.892 23.074 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.495 24.116 25.677 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.049 24.440 24.871 1.00 0.00 H new ATOM 0 HG23 VAL A 17 35.995 25.793 25.349 1.00 0.00 H new ATOM 263 N LYS A 18 35.216 24.380 20.430 1.00 0.00 N ATOM 264 CA LYS A 18 34.787 24.265 19.014 1.00 0.00 C ATOM 265 C LYS A 18 33.300 24.541 18.710 1.00 0.00 C ATOM 266 O LYS A 18 32.923 24.562 17.534 1.00 0.00 O ATOM 267 CB LYS A 18 35.276 22.926 18.422 1.00 0.00 C ATOM 268 CG LYS A 18 36.789 22.678 18.592 1.00 0.00 C ATOM 269 CD LYS A 18 37.676 23.806 18.048 1.00 0.00 C ATOM 270 CE LYS A 18 39.157 23.507 18.294 1.00 0.00 C ATOM 271 NZ LYS A 18 39.991 24.658 17.890 1.00 0.00 N1+ ATOM 0 H LYS A 18 35.507 23.489 20.833 1.00 0.00 H new ATOM 0 HA LYS A 18 35.274 25.097 18.505 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.729 22.110 18.896 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.031 22.899 17.360 1.00 0.00 H new ATOM 0 HG2 LYS A 18 37.006 22.539 19.651 1.00 0.00 H new ATOM 0 HG3 LYS A 18 37.052 21.748 18.088 1.00 0.00 H new ATOM 0 HD2 LYS A 18 37.499 23.929 16.980 1.00 0.00 H new ATOM 0 HD3 LYS A 18 37.407 24.748 18.527 1.00 0.00 H new ATOM 0 HE2 LYS A 18 39.319 23.285 19.349 1.00 0.00 H new ATOM 0 HE3 LYS A 18 39.453 22.621 17.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 40.993 24.439 18.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 39.849 24.851 16.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 39.719 25.495 18.444 1.00 0.00 H new ATOM 285 N GLY A 19 32.470 24.792 19.728 1.00 0.00 N ATOM 286 CA GLY A 19 31.099 25.321 19.595 1.00 0.00 C ATOM 287 C GLY A 19 31.023 26.864 19.548 1.00 0.00 C ATOM 288 O GLY A 19 29.945 27.416 19.340 1.00 0.00 O ATOM 0 H GLY A 19 32.737 24.629 20.699 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.651 24.917 18.687 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.500 24.963 20.432 1.00 0.00 H new ATOM 292 N ASP A 20 32.174 27.534 19.695 1.00 0.00 N ATOM 293 CA ASP A 20 32.428 28.976 19.557 1.00 0.00 C ATOM 294 C ASP A 20 31.542 29.908 20.405 1.00 0.00 C ATOM 295 O ASP A 20 30.534 30.454 19.945 1.00 0.00 O ATOM 296 CB ASP A 20 32.394 29.405 18.088 1.00 0.00 C ATOM 297 CG ASP A 20 33.361 28.648 17.182 1.00 0.00 C ATOM 298 OD1 ASP A 20 34.591 28.888 17.254 1.00 0.00 O ATOM 299 OD2 ASP A 20 32.895 27.856 16.334 1.00 0.00 O1- ATOM 0 H ASP A 20 33.030 27.035 19.936 1.00 0.00 H new ATOM 0 HA ASP A 20 33.430 29.100 19.967 1.00 0.00 H new ATOM 0 HB2 ASP A 20 31.381 29.272 17.708 1.00 0.00 H new ATOM 0 HB3 ASP A 20 32.620 30.470 18.029 1.00 0.00 H new ATOM 304 N CYS A 21 32.013 30.231 21.610 1.00 0.00 N ATOM 305 CA CYS A 21 31.410 31.279 22.431 1.00 0.00 C ATOM 306 C CYS A 21 31.513 32.653 21.728 1.00 0.00 C ATOM 307 O CYS A 21 30.572 33.454 21.745 1.00 0.00 O ATOM 308 CB CYS A 21 32.092 31.255 23.812 1.00 0.00 C ATOM 309 SG CYS A 21 31.425 32.405 25.037 1.00 0.00 S ATOM 0 H CYS A 21 32.818 29.776 22.041 1.00 0.00 H new ATOM 0 HA CYS A 21 30.344 31.099 22.569 1.00 0.00 H new ATOM 0 HB2 CYS A 21 32.022 30.244 24.214 1.00 0.00 H new ATOM 0 HB3 CYS A 21 33.152 31.471 23.677 1.00 0.00 H new ATOM 314 N LYS A 22 32.619 32.865 20.995 1.00 0.00 N ATOM 315 CA LYS A 22 32.846 33.979 20.054 1.00 0.00 C ATOM 316 C LYS A 22 31.647 34.221 19.117 1.00 0.00 C ATOM 317 O LYS A 22 31.261 35.377 18.923 1.00 0.00 O ATOM 318 CB LYS A 22 34.115 33.605 19.252 1.00 0.00 C ATOM 319 CG LYS A 22 34.537 34.547 18.105 1.00 0.00 C ATOM 320 CD LYS A 22 35.125 35.898 18.540 1.00 0.00 C ATOM 321 CE LYS A 22 36.404 35.824 19.385 1.00 0.00 C ATOM 322 NZ LYS A 22 37.581 35.280 18.666 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.419 32.234 21.044 1.00 0.00 H new ATOM 0 HA LYS A 22 32.971 34.915 20.599 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.947 33.535 19.953 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.967 32.610 18.833 1.00 0.00 H new ATOM 0 HG2 LYS A 22 35.273 34.032 17.488 1.00 0.00 H new ATOM 0 HG3 LYS A 22 33.668 34.735 17.474 1.00 0.00 H new ATOM 0 HD2 LYS A 22 35.335 36.487 17.647 1.00 0.00 H new ATOM 0 HD3 LYS A 22 34.367 36.438 19.107 1.00 0.00 H new ATOM 0 HE2 LYS A 22 36.644 36.824 19.747 1.00 0.00 H new ATOM 0 HE3 LYS A 22 36.211 35.206 20.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 38.401 35.264 19.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 37.374 34.313 18.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 37.794 35.881 17.845 1.00 0.00 H new ATOM 336 N ARG A 23 31.048 33.163 18.542 1.00 0.00 N ATOM 337 CA ARG A 23 30.011 33.230 17.495 1.00 0.00 C ATOM 338 C ARG A 23 28.592 33.422 18.028 1.00 0.00 C ATOM 339 O ARG A 23 27.809 34.120 17.383 1.00 0.00 O ATOM 340 CB ARG A 23 30.103 31.975 16.618 1.00 0.00 C ATOM 341 CG ARG A 23 31.418 31.973 15.818 1.00 0.00 C ATOM 342 CD ARG A 23 31.541 30.788 14.855 1.00 0.00 C ATOM 343 NE ARG A 23 30.730 31.016 13.653 1.00 0.00 N ATOM 344 CZ ARG A 23 31.023 30.667 12.413 1.00 0.00 C ATOM 345 NH1 ARG A 23 32.054 29.944 12.095 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 30.273 31.032 11.420 1.00 0.00 N ATOM 0 H ARG A 23 31.280 32.204 18.802 1.00 0.00 H new ATOM 0 HA ARG A 23 30.212 34.124 16.905 1.00 0.00 H new ATOM 0 HB2 ARG A 23 30.049 31.083 17.242 1.00 0.00 H new ATOM 0 HB3 ARG A 23 29.254 31.938 15.935 1.00 0.00 H new ATOM 0 HG2 ARG A 23 31.492 32.901 15.252 1.00 0.00 H new ATOM 0 HG3 ARG A 23 32.258 31.956 16.513 1.00 0.00 H new ATOM 0 HD2 ARG A 23 32.585 30.646 14.575 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.217 29.873 15.351 1.00 0.00 H new ATOM 0 HE ARG A 23 29.841 31.497 13.790 1.00 0.00 H new ATOM 0 HH11 ARG A 23 32.689 29.614 12.822 1.00 0.00 H new ATOM 0 HH12 ARG A 23 32.229 29.706 11.119 1.00 0.00 H new ATOM 0 HH21 ARG A 23 29.442 31.598 11.590 1.00 0.00 H new ATOM 0 HH22 ARG A 23 30.515 30.753 10.469 1.00 0.00 H new ATOM 360 N HIS A 24 28.278 32.909 19.220 1.00 0.00 N ATOM 361 CA HIS A 24 27.025 33.234 19.923 1.00 0.00 C ATOM 362 C HIS A 24 26.932 34.741 20.184 1.00 0.00 C ATOM 363 O HIS A 24 25.973 35.393 19.766 1.00 0.00 O ATOM 364 CB HIS A 24 26.934 32.416 21.221 1.00 0.00 C ATOM 365 CG HIS A 24 26.025 32.991 22.284 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.650 33.228 22.189 1.00 0.00 N ATOM 367 CD2 HIS A 24 26.444 33.365 23.522 1.00 0.00 C ATOM 368 CE1 HIS A 24 24.278 33.693 23.396 1.00 0.00 C ATOM 369 NE2 HIS A 24 25.338 33.797 24.215 1.00 0.00 N ATOM 0 H HIS A 24 28.879 32.259 19.727 1.00 0.00 H new ATOM 0 HA HIS A 24 26.174 32.965 19.297 1.00 0.00 H new ATOM 0 HB2 HIS A 24 26.588 31.412 20.975 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.936 32.315 21.639 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.458 33.329 23.892 1.00 0.00 H new ATOM 0 HE1 HIS A 24 23.265 33.948 23.669 1.00 0.00 H new ATOM 0 HE2 HIS A 24 25.325 34.135 25.177 1.00 0.00 H new ATOM 377 N CYS A 25 27.978 35.325 20.770 1.00 0.00 N ATOM 378 CA CYS A 25 28.036 36.768 21.008 1.00 0.00 C ATOM 379 C CYS A 25 28.135 37.587 19.708 1.00 0.00 C ATOM 380 O CYS A 25 27.616 38.703 19.651 1.00 0.00 O ATOM 381 CB CYS A 25 29.181 37.038 21.983 1.00 0.00 C ATOM 382 SG CYS A 25 28.824 36.443 23.658 1.00 0.00 S ATOM 0 H CYS A 25 28.802 34.817 21.091 1.00 0.00 H new ATOM 0 HA CYS A 25 27.100 37.103 21.454 1.00 0.00 H new ATOM 0 HB2 CYS A 25 30.087 36.557 21.616 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.380 38.109 22.016 1.00 0.00 H new ATOM 387 N LYS A 26 28.699 37.030 18.622 1.00 0.00 N ATOM 388 CA LYS A 26 28.769 37.702 17.308 1.00 0.00 C ATOM 389 C LYS A 26 27.387 38.022 16.724 1.00 0.00 C ATOM 390 O LYS A 26 27.259 39.030 16.033 1.00 0.00 O ATOM 391 CB LYS A 26 29.586 36.853 16.323 1.00 0.00 C ATOM 392 CG LYS A 26 29.898 37.492 14.960 1.00 0.00 C ATOM 393 CD LYS A 26 30.818 38.723 15.013 1.00 0.00 C ATOM 394 CE LYS A 26 30.105 40.063 15.250 1.00 0.00 C ATOM 395 NZ LYS A 26 29.530 40.646 14.017 1.00 0.00 N1+ ATOM 0 H LYS A 26 29.120 36.101 18.628 1.00 0.00 H new ATOM 0 HA LYS A 26 29.267 38.658 17.467 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.530 36.591 16.801 1.00 0.00 H new ATOM 0 HB3 LYS A 26 29.048 35.922 16.148 1.00 0.00 H new ATOM 0 HG2 LYS A 26 30.360 36.740 14.320 1.00 0.00 H new ATOM 0 HG3 LYS A 26 28.959 37.779 14.487 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.551 38.575 15.806 1.00 0.00 H new ATOM 0 HD3 LYS A 26 31.370 38.784 14.075 1.00 0.00 H new ATOM 0 HE2 LYS A 26 29.309 39.919 15.981 1.00 0.00 H new ATOM 0 HE3 LYS A 26 30.811 40.771 15.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 28.978 41.493 14.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.298 40.907 13.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 28.910 39.948 13.559 1.00 0.00 H new ATOM 409 N ALA A 27 26.349 37.238 17.036 1.00 0.00 N ATOM 410 CA ALA A 27 24.983 37.503 16.569 1.00 0.00 C ATOM 411 C ALA A 27 24.410 38.794 17.183 1.00 0.00 C ATOM 412 O ALA A 27 23.614 39.504 16.573 1.00 0.00 O ATOM 413 CB ALA A 27 24.124 36.290 16.928 1.00 0.00 C ATOM 0 H ALA A 27 26.431 36.404 17.618 1.00 0.00 H new ATOM 0 HA ALA A 27 24.987 37.657 15.490 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.100 36.457 16.593 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.525 35.402 16.439 1.00 0.00 H new ATOM 0 HB3 ALA A 27 24.133 36.145 18.008 1.00 0.00 H new ATOM 419 N GLU A 28 24.872 39.126 18.388 1.00 0.00 N ATOM 420 CA GLU A 28 24.578 40.349 19.130 1.00 0.00 C ATOM 421 C GLU A 28 25.626 41.452 18.865 1.00 0.00 C ATOM 422 O GLU A 28 25.628 42.487 19.535 1.00 0.00 O ATOM 423 CB GLU A 28 24.484 39.971 20.616 1.00 0.00 C ATOM 424 CG GLU A 28 23.418 38.904 20.897 1.00 0.00 C ATOM 425 CD GLU A 28 21.979 39.372 20.626 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.633 40.544 20.923 1.00 0.00 O ATOM 427 OE2 GLU A 28 21.171 38.572 20.091 1.00 0.00 O1- ATOM 0 H GLU A 28 25.500 38.509 18.903 1.00 0.00 H new ATOM 0 HA GLU A 28 23.632 40.776 18.798 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.454 39.606 20.954 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.259 40.864 21.199 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.626 38.027 20.284 1.00 0.00 H new ATOM 0 HG3 GLU A 28 23.497 38.591 21.938 1.00 0.00 H new ATOM 434 N ASP A 29 26.515 41.233 17.889 1.00 0.00 N ATOM 435 CA ASP A 29 27.654 42.087 17.531 1.00 0.00 C ATOM 436 C ASP A 29 28.642 42.333 18.696 1.00 0.00 C ATOM 437 O ASP A 29 29.309 43.370 18.757 1.00 0.00 O ATOM 438 CB ASP A 29 27.162 43.348 16.800 1.00 0.00 C ATOM 439 CG ASP A 29 28.158 43.868 15.758 1.00 0.00 C ATOM 440 OD1 ASP A 29 28.422 43.121 14.781 1.00 0.00 O ATOM 441 OD2 ASP A 29 28.584 45.043 15.874 1.00 0.00 O1- ATOM 0 H ASP A 29 26.455 40.407 17.293 1.00 0.00 H new ATOM 0 HA ASP A 29 28.278 41.546 16.820 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.214 43.129 16.309 1.00 0.00 H new ATOM 0 HB3 ASP A 29 26.969 44.132 17.532 1.00 0.00 H new ATOM 446 N LYS A 30 28.751 41.360 19.615 1.00 0.00 N ATOM 447 CA LYS A 30 29.616 41.370 20.812 1.00 0.00 C ATOM 448 C LYS A 30 30.762 40.347 20.731 1.00 0.00 C ATOM 449 O LYS A 30 30.705 39.379 19.972 1.00 0.00 O ATOM 450 CB LYS A 30 28.786 41.049 22.075 1.00 0.00 C ATOM 451 CG LYS A 30 27.608 41.978 22.382 1.00 0.00 C ATOM 452 CD LYS A 30 28.050 43.406 22.718 1.00 0.00 C ATOM 453 CE LYS A 30 26.839 44.332 22.858 1.00 0.00 C ATOM 454 NZ LYS A 30 26.222 44.618 21.540 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.210 40.498 19.542 1.00 0.00 H new ATOM 0 HA LYS A 30 30.046 42.370 20.864 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.402 40.033 21.980 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.457 41.057 22.934 1.00 0.00 H new ATOM 0 HG2 LYS A 30 26.937 42.003 21.523 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.040 41.572 23.219 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.622 43.405 23.646 1.00 0.00 H new ATOM 0 HD3 LYS A 30 28.711 43.780 21.936 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.101 43.872 23.515 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.146 45.266 23.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.436 45.288 21.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 26.934 45.033 20.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 25.862 43.734 21.126 1.00 0.00 H new ATOM 468 N GLU A 31 31.786 40.536 21.559 1.00 0.00 N ATOM 469 CA GLU A 31 32.851 39.553 21.842 1.00 0.00 C ATOM 470 C GLU A 31 32.293 38.468 22.779 1.00 0.00 C ATOM 471 O GLU A 31 31.392 38.766 23.565 1.00 0.00 O ATOM 472 CB GLU A 31 34.030 40.241 22.547 1.00 0.00 C ATOM 473 CG GLU A 31 34.704 41.366 21.735 1.00 0.00 C ATOM 474 CD GLU A 31 35.808 40.856 20.797 1.00 0.00 C ATOM 475 OE1 GLU A 31 35.535 40.534 19.616 1.00 0.00 O ATOM 476 OE2 GLU A 31 36.988 40.848 21.230 1.00 0.00 O1- ATOM 0 H GLU A 31 31.910 41.407 22.075 1.00 0.00 H new ATOM 0 HA GLU A 31 33.190 39.116 20.903 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.678 40.655 23.492 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.780 39.488 22.789 1.00 0.00 H new ATOM 0 HG2 GLU A 31 33.947 41.884 21.147 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.129 42.097 22.423 1.00 0.00 H new ATOM 483 N GLY A 32 32.823 37.241 22.734 1.00 0.00 N ATOM 484 CA GLY A 32 32.331 36.107 23.531 1.00 0.00 C ATOM 485 C GLY A 32 33.451 35.288 24.169 1.00 0.00 C ATOM 486 O GLY A 32 34.288 34.724 23.458 1.00 0.00 O ATOM 0 H GLY A 32 33.615 37.002 22.137 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.672 36.481 24.314 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.732 35.456 22.894 1.00 0.00 H new ATOM 490 N ILE A 33 33.453 35.206 25.503 1.00 0.00 N ATOM 491 CA ILE A 33 34.427 34.442 26.291 1.00 0.00 C ATOM 492 C ILE A 33 33.735 33.547 27.327 1.00 0.00 C ATOM 493 O ILE A 33 32.662 33.845 27.855 1.00 0.00 O ATOM 494 CB ILE A 33 35.537 35.336 26.901 1.00 0.00 C ATOM 495 CG1 ILE A 33 35.101 36.743 27.350 1.00 0.00 C ATOM 496 CG2 ILE A 33 36.673 35.511 25.881 1.00 0.00 C ATOM 497 CD1 ILE A 33 34.061 36.751 28.471 1.00 0.00 C ATOM 0 H ILE A 33 32.759 35.681 26.080 1.00 0.00 H new ATOM 0 HA ILE A 33 34.944 33.775 25.601 1.00 0.00 H new ATOM 0 HB ILE A 33 35.843 34.805 27.802 1.00 0.00 H new ATOM 0 HG12 ILE A 33 35.981 37.295 27.682 1.00 0.00 H new ATOM 0 HG13 ILE A 33 34.696 37.277 26.490 1.00 0.00 H new ATOM 0 HG21 ILE A 33 37.453 36.140 26.310 1.00 0.00 H new ATOM 0 HG22 ILE A 33 37.090 34.536 25.630 1.00 0.00 H new ATOM 0 HG23 ILE A 33 36.283 35.982 24.979 1.00 0.00 H new ATOM 0 HD11 ILE A 33 33.810 37.780 28.727 1.00 0.00 H new ATOM 0 HD12 ILE A 33 33.163 36.230 28.138 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.468 36.248 29.348 1.00 0.00 H new ATOM 509 N CYS A 34 34.335 32.391 27.597 1.00 0.00 N ATOM 510 CA CYS A 34 33.737 31.405 28.484 1.00 0.00 C ATOM 511 C CYS A 34 34.061 31.726 29.952 1.00 0.00 C ATOM 512 O CYS A 34 35.226 31.758 30.352 1.00 0.00 O ATOM 513 CB CYS A 34 34.190 30.013 28.045 1.00 0.00 C ATOM 514 SG CYS A 34 33.178 28.648 28.652 1.00 0.00 S ATOM 0 H CYS A 34 35.238 32.116 27.211 1.00 0.00 H new ATOM 0 HA CYS A 34 32.650 31.434 28.415 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.202 29.979 26.956 1.00 0.00 H new ATOM 0 HB3 CYS A 34 35.216 29.860 28.380 1.00 0.00 H new ATOM 519 N HIS A 35 33.028 31.968 30.753 1.00 0.00 N ATOM 520 CA HIS A 35 33.088 32.059 32.219 1.00 0.00 C ATOM 521 C HIS A 35 32.876 30.679 32.863 1.00 0.00 C ATOM 522 O HIS A 35 31.760 30.291 33.226 1.00 0.00 O ATOM 523 CB HIS A 35 32.053 33.081 32.720 1.00 0.00 C ATOM 524 CG HIS A 35 32.457 34.524 32.560 1.00 0.00 C ATOM 525 ND1 HIS A 35 32.698 35.396 33.621 1.00 0.00 N ATOM 526 CD2 HIS A 35 32.577 35.215 31.389 1.00 0.00 C ATOM 527 CE1 HIS A 35 32.873 36.610 33.074 1.00 0.00 C ATOM 528 NE2 HIS A 35 32.849 36.521 31.735 1.00 0.00 N ATOM 0 H HIS A 35 32.086 32.113 30.390 1.00 0.00 H new ATOM 0 HA HIS A 35 34.080 32.403 32.513 1.00 0.00 H new ATOM 0 HB2 HIS A 35 31.117 32.920 32.186 1.00 0.00 H new ATOM 0 HB3 HIS A 35 31.855 32.889 33.775 1.00 0.00 H new ATOM 0 HD2 HIS A 35 32.478 34.817 30.390 1.00 0.00 H new ATOM 0 HE1 HIS A 35 33.013 37.525 33.631 1.00 0.00 H new ATOM 0 HE2 HIS A 35 33.006 37.290 31.084 1.00 0.00 H new ATOM 536 N GLY A 36 33.965 29.930 33.027 1.00 0.00 N ATOM 537 CA GLY A 36 33.967 28.585 33.600 1.00 0.00 C ATOM 538 C GLY A 36 33.271 27.579 32.682 1.00 0.00 C ATOM 539 O GLY A 36 33.837 27.231 31.649 1.00 0.00 O ATOM 0 H GLY A 36 34.895 30.250 32.758 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.994 28.266 33.777 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.467 28.601 34.568 1.00 0.00 H new ATOM 543 N THR A 37 32.063 27.132 33.040 1.00 0.00 N ATOM 544 CA THR A 37 31.191 26.235 32.244 1.00 0.00 C ATOM 545 C THR A 37 30.025 26.956 31.534 1.00 0.00 C ATOM 546 O THR A 37 29.121 26.285 31.032 1.00 0.00 O ATOM 547 CB THR A 37 30.653 25.077 33.113 1.00 0.00 C ATOM 548 OG1 THR A 37 30.037 25.572 34.285 1.00 0.00 O ATOM 549 CG2 THR A 37 31.757 24.113 33.544 1.00 0.00 C ATOM 0 H THR A 37 31.639 27.392 33.931 1.00 0.00 H new ATOM 0 HA THR A 37 31.828 25.837 31.454 1.00 0.00 H new ATOM 0 HB THR A 37 29.933 24.545 32.491 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.702 24.822 34.820 1.00 0.00 H new ATOM 0 HG21 THR A 37 31.328 23.317 34.153 1.00 0.00 H new ATOM 0 HG22 THR A 37 32.228 23.681 32.661 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.504 24.652 34.126 1.00 0.00 H new ATOM 557 N LYS A 38 30.010 28.303 31.498 1.00 0.00 N ATOM 558 CA LYS A 38 29.011 29.159 30.815 1.00 0.00 C ATOM 559 C LYS A 38 29.652 30.099 29.789 1.00 0.00 C ATOM 560 O LYS A 38 30.750 30.599 30.015 1.00 0.00 O ATOM 561 CB LYS A 38 28.239 30.005 31.847 1.00 0.00 C ATOM 562 CG LYS A 38 27.630 29.211 33.009 1.00 0.00 C ATOM 563 CD LYS A 38 26.613 28.161 32.550 1.00 0.00 C ATOM 564 CE LYS A 38 26.047 27.389 33.742 1.00 0.00 C ATOM 565 NZ LYS A 38 27.027 26.451 34.342 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.729 28.854 31.967 1.00 0.00 H new ATOM 0 HA LYS A 38 28.333 28.489 30.287 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.913 30.758 32.255 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.440 30.538 31.333 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.429 28.717 33.562 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.145 29.902 33.698 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.802 28.648 32.009 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.088 27.468 31.856 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.717 28.097 34.503 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.167 26.831 33.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 26.730 25.472 34.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 27.965 26.614 33.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 27.074 26.608 35.369 1.00 0.00 H new ATOM 579 N CYS A 39 28.949 30.426 28.707 1.00 0.00 N ATOM 580 CA CYS A 39 29.393 31.423 27.724 1.00 0.00 C ATOM 581 C CYS A 39 28.770 32.796 28.007 1.00 0.00 C ATOM 582 O CYS A 39 27.549 32.891 28.167 1.00 0.00 O ATOM 583 CB CYS A 39 29.004 30.946 26.327 1.00 0.00 C ATOM 584 SG CYS A 39 29.421 32.086 24.986 1.00 0.00 S ATOM 0 H CYS A 39 28.047 30.006 28.482 1.00 0.00 H new ATOM 0 HA CYS A 39 30.475 31.531 27.793 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.493 29.991 26.137 1.00 0.00 H new ATOM 0 HB3 CYS A 39 27.930 30.764 26.308 1.00 0.00 H new ATOM 589 N LYS A 40 29.574 33.867 28.036 1.00 0.00 N ATOM 590 CA LYS A 40 29.101 35.242 28.280 1.00 0.00 C ATOM 591 C LYS A 40 29.785 36.249 27.357 1.00 0.00 C ATOM 592 O LYS A 40 30.899 36.015 26.884 1.00 0.00 O ATOM 593 CB LYS A 40 29.277 35.614 29.765 1.00 0.00 C ATOM 594 CG LYS A 40 28.330 34.799 30.660 1.00 0.00 C ATOM 595 CD LYS A 40 28.388 35.192 32.138 1.00 0.00 C ATOM 596 CE LYS A 40 27.365 34.316 32.867 1.00 0.00 C ATOM 597 NZ LYS A 40 27.332 34.564 34.320 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.582 33.806 27.890 1.00 0.00 H new ATOM 0 HA LYS A 40 28.037 35.281 28.046 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.309 35.436 30.067 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.084 36.678 29.901 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.309 34.923 30.300 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.575 33.741 30.565 1.00 0.00 H new ATOM 0 HD2 LYS A 40 29.389 35.035 32.541 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.154 36.249 32.267 1.00 0.00 H new ATOM 0 HE2 LYS A 40 26.375 34.498 32.450 1.00 0.00 H new ATOM 0 HE3 LYS A 40 27.599 33.267 32.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 26.623 33.945 34.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 28.268 34.365 34.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 27.082 35.558 34.497 1.00 0.00 H new ATOM 611 N CYS A 41 29.121 37.371 27.093 1.00 0.00 N ATOM 612 CA CYS A 41 29.672 38.397 26.209 1.00 0.00 C ATOM 613 C CYS A 41 30.526 39.448 26.934 1.00 0.00 C ATOM 614 O CYS A 41 30.388 39.701 28.135 1.00 0.00 O ATOM 615 CB CYS A 41 28.595 39.022 25.317 1.00 0.00 C ATOM 616 SG CYS A 41 27.537 37.832 24.431 1.00 0.00 S ATOM 0 H CYS A 41 28.203 37.594 27.477 1.00 0.00 H new ATOM 0 HA CYS A 41 30.369 37.878 25.552 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.961 39.660 25.933 1.00 0.00 H new ATOM 0 HB3 CYS A 41 29.081 39.667 24.585 1.00 0.00 H new ATOM 621 N GLY A 42 31.419 40.067 26.160 1.00 0.00 N ATOM 622 CA GLY A 42 32.351 41.092 26.616 1.00 0.00 C ATOM 623 C GLY A 42 31.840 42.492 26.292 1.00 0.00 C ATOM 624 O GLY A 42 31.045 43.069 27.040 1.00 0.00 O ATOM 0 H GLY A 42 31.514 39.860 25.166 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.501 40.997 27.692 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.322 40.939 26.144 1.00 0.00 H new ATOM 628 N VAL A 43 32.292 43.013 25.152 1.00 0.00 N ATOM 629 CA VAL A 43 32.017 44.349 24.606 1.00 0.00 C ATOM 630 C VAL A 43 31.685 44.256 23.105 1.00 0.00 C ATOM 631 O VAL A 43 31.881 43.190 22.516 1.00 0.00 O ATOM 632 CB VAL A 43 33.250 45.265 24.834 1.00 0.00 C ATOM 633 CG1 VAL A 43 33.546 45.442 26.326 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.523 44.745 24.147 1.00 0.00 C ATOM 0 H VAL A 43 32.905 42.476 24.538 1.00 0.00 H new ATOM 0 HA VAL A 43 31.156 44.776 25.119 1.00 0.00 H new ATOM 0 HB VAL A 43 32.982 46.222 24.386 1.00 0.00 H new ATOM 0 HG11 VAL A 43 34.415 46.088 26.450 1.00 0.00 H new ATOM 0 HG12 VAL A 43 32.684 45.894 26.817 1.00 0.00 H new ATOM 0 HG13 VAL A 43 33.750 44.470 26.774 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.348 45.429 24.344 1.00 0.00 H new ATOM 0 HG22 VAL A 43 34.769 43.757 24.537 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.355 44.679 23.072 1.00 0.00 H new ATOM 644 N PRO A 44 31.181 45.327 22.465 1.00 0.00 N ATOM 645 CA PRO A 44 31.059 45.441 21.008 1.00 0.00 C ATOM 646 C PRO A 44 32.332 45.041 20.242 1.00 0.00 C ATOM 647 O PRO A 44 33.444 45.373 20.660 1.00 0.00 O ATOM 648 CB PRO A 44 30.718 46.917 20.770 1.00 0.00 C ATOM 649 CG PRO A 44 29.904 47.289 22.005 1.00 0.00 C ATOM 650 CD PRO A 44 30.585 46.487 23.112 1.00 0.00 C ATOM 0 HA PRO A 44 30.301 44.753 20.633 1.00 0.00 H new ATOM 0 HB2 PRO A 44 31.616 47.528 20.680 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.145 47.055 19.853 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.936 48.360 22.203 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.854 47.016 21.895 1.00 0.00 H new ATOM 0 HD2 PRO A 44 31.345 47.085 23.615 1.00 0.00 H new ATOM 0 HD3 PRO A 44 29.865 46.182 23.871 1.00 0.00 H new ATOM 658 N ILE A 45 32.177 44.371 19.092 1.00 0.00 N ATOM 659 CA ILE A 45 33.295 43.990 18.196 1.00 0.00 C ATOM 660 C ILE A 45 33.952 45.186 17.501 1.00 0.00 C ATOM 661 O ILE A 45 35.034 45.066 16.930 1.00 0.00 O ATOM 662 CB ILE A 45 32.847 42.955 17.143 1.00 0.00 C ATOM 663 CG1 ILE A 45 31.750 43.485 16.190 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.380 41.679 17.860 1.00 0.00 C ATOM 665 CD1 ILE A 45 32.245 44.224 14.940 1.00 0.00 C ATOM 0 H ILE A 45 31.265 44.072 18.747 1.00 0.00 H new ATOM 0 HA ILE A 45 34.047 43.542 18.846 1.00 0.00 H new ATOM 0 HB ILE A 45 33.707 42.737 16.509 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.136 42.643 15.871 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.102 44.157 16.752 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.062 40.943 17.122 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.202 41.271 18.449 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.545 41.917 18.519 1.00 0.00 H new ATOM 0 HD11 ILE A 45 31.390 44.550 14.347 1.00 0.00 H new ATOM 0 HD12 ILE A 45 32.831 45.093 15.239 1.00 0.00 H new ATOM 0 HD13 ILE A 45 32.866 43.555 14.344 1.00 0.00 H new