USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 470 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 43 LYS NZ :NH3+ 179:sc= -0.0718 (180deg=-0.0817) USER MOD Set 1.2: A 50 GLN : amide:sc= -0.0174 K(o=-0.089,f=-2.4!) USER MOD Set 2.1: A 16 GLN : amide:sc= 0.178 K(o=-0.83,f=-3.8) USER MOD Set 2.2: A 24 THR OG1 : rot -154:sc= -1.01! USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -141:sc= -0.966! USER MOD Single : A 18 LYS NZ :NH3+ 146:sc= -2.99! (180deg=-4.76!) USER MOD Single : A 19 SER OG : rot -99:sc= 1.22 USER MOD Single : A 25 MET CE :methyl 175:sc= -10! (180deg=-10.3!) USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= 1.14 (180deg=0.817) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.205 K(o=-0.2,f=-9.1!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -40:sc= 0.0862 USER MOD Single : A 38 ASN : amide:sc= 0.216 K(o=0.22,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.56 K(o=-2.6,f=-3.2) USER MOD Single : A 57 TYR OH : rot 23:sc= 0.874 USER MOD Single : A 59 LYS NZ :NH3+ 138:sc= 0.0402 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -170:sc= 0.68 (180deg=0.119) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -10.969 0.375 6.050 1.00 0.40 N ATOM 91 CA GLU A 7 -10.205 1.586 6.334 1.00 0.30 C ATOM 92 C GLU A 7 -9.535 2.070 5.056 1.00 0.21 C ATOM 93 O GLU A 7 -8.741 1.349 4.457 1.00 0.27 O ATOM 94 CB GLU A 7 -9.157 1.313 7.411 1.00 0.41 C ATOM 95 CG GLU A 7 -8.653 2.563 8.116 1.00 0.62 C ATOM 96 CD GLU A 7 -7.882 2.240 9.375 1.00 0.89 C ATOM 97 OE1 GLU A 7 -8.479 1.670 10.308 1.00 1.62 O ATOM 98 OE2 GLU A 7 -6.673 2.544 9.437 1.00 1.75 O ATOM 0 HA GLU A 7 -10.880 2.359 6.702 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.581 0.636 8.153 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.310 0.798 6.957 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -8.015 3.128 7.437 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -9.499 3.203 8.365 1.00 0.62 H new ATOM 105 N LEU A 8 -9.862 3.274 4.630 1.00 0.28 N ATOM 106 CA LEU A 8 -9.305 3.808 3.403 1.00 0.22 C ATOM 107 C LEU A 8 -8.068 4.655 3.635 1.00 0.18 C ATOM 108 O LEU A 8 -7.917 5.335 4.655 1.00 0.23 O ATOM 109 CB LEU A 8 -10.357 4.620 2.657 1.00 0.25 C ATOM 110 CG LEU A 8 -11.487 3.784 2.063 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.575 4.667 1.461 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.948 2.816 1.022 1.00 0.32 C ATOM 0 H LEU A 8 -10.508 3.899 5.113 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.999 2.953 2.800 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.784 5.355 3.339 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.870 5.175 1.855 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.935 3.209 2.873 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.365 4.040 1.047 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.992 5.310 2.236 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.148 5.282 0.669 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.770 2.229 0.611 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.465 3.375 0.221 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.223 2.148 1.487 1.00 0.32 H new ATOM 124 N VAL A 9 -7.183 4.584 2.662 1.00 0.13 N ATOM 125 CA VAL A 9 -5.942 5.339 2.670 1.00 0.12 C ATOM 126 C VAL A 9 -5.751 6.053 1.342 1.00 0.11 C ATOM 127 O VAL A 9 -6.325 5.668 0.325 1.00 0.11 O ATOM 128 CB VAL A 9 -4.705 4.454 2.922 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.528 4.174 4.395 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.788 3.160 2.140 1.00 0.13 C ATOM 0 H VAL A 9 -7.303 3.997 1.836 1.00 0.13 H new ATOM 0 HA VAL A 9 -6.026 6.053 3.489 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.831 5.004 2.573 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.648 3.548 4.543 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.399 5.114 4.931 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.409 3.658 4.776 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.902 2.557 2.338 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.677 2.608 2.443 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.845 3.382 1.074 1.00 0.13 H new ATOM 140 N LEU A 10 -4.942 7.086 1.363 1.00 0.11 N ATOM 141 CA LEU A 10 -4.656 7.858 0.169 1.00 0.11 C ATOM 142 C LEU A 10 -3.228 7.603 -0.268 1.00 0.11 C ATOM 143 O LEU A 10 -2.322 7.589 0.565 1.00 0.12 O ATOM 144 CB LEU A 10 -4.855 9.348 0.442 1.00 0.13 C ATOM 145 CG LEU A 10 -4.459 10.279 -0.707 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.596 10.413 -1.711 1.00 0.16 C ATOM 147 CD2 LEU A 10 -4.049 11.639 -0.167 1.00 0.18 C ATOM 0 H LEU A 10 -4.464 7.416 2.201 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.339 7.553 -0.624 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.904 9.520 0.683 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.276 9.620 1.325 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.605 9.844 -1.226 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.292 11.079 -2.518 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.837 9.432 -2.121 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.474 10.824 -1.213 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.770 12.290 -0.995 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.884 12.081 0.377 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.199 11.522 0.505 1.00 0.18 H new ATOM 159 N ALA A 11 -3.028 7.381 -1.557 1.00 0.11 N ATOM 160 CA ALA A 11 -1.694 7.137 -2.079 1.00 0.12 C ATOM 161 C ALA A 11 -0.982 8.460 -2.351 1.00 0.12 C ATOM 162 O ALA A 11 -1.367 9.210 -3.254 1.00 0.14 O ATOM 163 CB ALA A 11 -1.758 6.304 -3.348 1.00 0.13 C ATOM 0 H ALA A 11 -3.769 7.365 -2.258 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.129 6.581 -1.331 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.749 6.133 -3.722 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.232 5.347 -3.131 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.340 6.834 -4.102 1.00 0.13 H new ATOM 169 N LEU A 12 0.038 8.754 -1.558 1.00 0.13 N ATOM 170 CA LEU A 12 0.793 9.989 -1.691 1.00 0.14 C ATOM 171 C LEU A 12 1.733 9.989 -2.891 1.00 0.15 C ATOM 172 O LEU A 12 1.936 11.024 -3.524 1.00 0.19 O ATOM 173 CB LEU A 12 1.606 10.241 -0.424 1.00 0.16 C ATOM 174 CG LEU A 12 0.808 10.820 0.741 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.146 9.789 1.309 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.742 11.346 1.826 1.00 0.21 C ATOM 0 H LEU A 12 0.364 8.145 -0.807 1.00 0.13 H new ATOM 0 HA LEU A 12 0.062 10.783 -1.847 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.058 9.302 -0.106 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.422 10.923 -0.662 1.00 0.16 H new ATOM 0 HG LEU A 12 0.218 11.655 0.364 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.703 10.226 2.138 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.842 9.470 0.533 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.419 8.928 1.666 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.153 11.754 2.647 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.365 10.532 2.196 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.377 12.129 1.411 1.00 0.21 H new ATOM 188 N TYR A 13 2.319 8.845 -3.200 1.00 0.15 N ATOM 189 CA TYR A 13 3.260 8.766 -4.312 1.00 0.17 C ATOM 190 C TYR A 13 2.994 7.540 -5.170 1.00 0.16 C ATOM 191 O TYR A 13 2.202 6.670 -4.805 1.00 0.16 O ATOM 192 CB TYR A 13 4.708 8.709 -3.792 1.00 0.19 C ATOM 193 CG TYR A 13 4.948 9.467 -2.507 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.227 10.825 -2.519 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.907 8.818 -1.282 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.446 11.518 -1.345 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.124 9.503 -0.104 1.00 0.19 C ATOM 198 CZ TYR A 13 5.397 10.851 -0.142 1.00 0.21 C ATOM 199 OH TYR A 13 5.612 11.539 1.029 1.00 0.24 O ATOM 0 H TYR A 13 2.165 7.966 -2.706 1.00 0.15 H new ATOM 0 HA TYR A 13 3.123 9.661 -4.919 1.00 0.17 H new ATOM 0 HB2 TYR A 13 4.984 7.666 -3.639 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.372 9.105 -4.561 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.274 11.349 -3.462 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.702 7.758 -1.250 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.655 12.577 -1.371 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.080 8.984 0.842 1.00 0.19 H new ATOM 0 HH TYR A 13 5.542 10.923 1.788 1.00 0.24 H new ATOM 209 N ASP A 14 3.649 7.493 -6.320 1.00 0.17 N ATOM 210 CA ASP A 14 3.533 6.376 -7.227 1.00 0.17 C ATOM 211 C ASP A 14 4.468 5.284 -6.756 1.00 0.16 C ATOM 212 O ASP A 14 5.619 5.548 -6.404 1.00 0.21 O ATOM 213 CB ASP A 14 3.891 6.796 -8.655 1.00 0.23 C ATOM 214 CG ASP A 14 3.661 5.696 -9.675 1.00 1.05 C ATOM 215 OD1 ASP A 14 4.413 4.701 -9.677 1.00 1.06 O ATOM 216 OD2 ASP A 14 2.726 5.827 -10.494 1.00 2.02 O ATOM 0 H ASP A 14 4.274 8.231 -6.645 1.00 0.17 H new ATOM 0 HA ASP A 14 2.504 6.016 -7.235 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.298 7.668 -8.930 1.00 0.23 H new ATOM 0 HB3 ASP A 14 4.937 7.099 -8.686 1.00 0.23 H new ATOM 221 N TYR A 15 3.977 4.076 -6.733 1.00 0.13 N ATOM 222 CA TYR A 15 4.783 2.955 -6.287 1.00 0.12 C ATOM 223 C TYR A 15 4.675 1.786 -7.252 1.00 0.14 C ATOM 224 O TYR A 15 3.609 1.525 -7.807 1.00 0.18 O ATOM 225 CB TYR A 15 4.380 2.507 -4.879 1.00 0.13 C ATOM 226 CG TYR A 15 5.240 1.377 -4.354 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.585 1.585 -4.077 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.720 0.102 -4.157 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.385 0.562 -3.620 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.518 -0.930 -3.700 1.00 0.26 C ATOM 231 CZ TYR A 15 6.852 -0.692 -3.433 1.00 0.29 C ATOM 232 OH TYR A 15 7.656 -1.709 -2.975 1.00 0.37 O ATOM 0 H TYR A 15 3.027 3.835 -7.015 1.00 0.13 H new ATOM 0 HA TYR A 15 5.819 3.292 -6.260 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.449 3.356 -4.199 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.337 2.190 -4.888 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.011 2.567 -4.223 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.677 -0.085 -4.364 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.428 0.744 -3.409 1.00 0.27 H new ATOM 0 HE2 TYR A 15 5.101 -1.915 -3.553 1.00 0.26 H new ATOM 0 HH TYR A 15 7.426 -2.541 -3.438 1.00 0.37 H new ATOM 242 N GLN A 16 5.782 1.082 -7.427 1.00 0.14 N ATOM 243 CA GLN A 16 5.840 -0.065 -8.314 1.00 0.18 C ATOM 244 C GLN A 16 6.069 -1.328 -7.493 1.00 0.16 C ATOM 245 O GLN A 16 7.037 -1.409 -6.733 1.00 0.18 O ATOM 246 CB GLN A 16 6.986 0.113 -9.321 1.00 0.25 C ATOM 247 CG GLN A 16 6.562 0.196 -10.782 1.00 0.65 C ATOM 248 CD GLN A 16 5.491 -0.816 -11.149 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.364 -0.448 -11.475 1.00 1.25 O ATOM 250 NE2 GLN A 16 5.818 -2.101 -11.080 1.00 1.92 N ATOM 0 H GLN A 16 6.664 1.291 -6.958 1.00 0.14 H new ATOM 0 HA GLN A 16 4.899 -0.150 -8.857 1.00 0.18 H new ATOM 0 HB2 GLN A 16 7.534 1.021 -9.067 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.680 -0.720 -9.208 1.00 0.25 H new ATOM 0 HG2 GLN A 16 6.192 1.200 -10.990 1.00 0.65 H new ATOM 0 HG3 GLN A 16 7.434 0.040 -11.417 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.762 -2.373 -10.806 1.00 1.92 H new ATOM 0 HE22 GLN A 16 5.125 -2.816 -11.301 1.00 1.92 H new ATOM 259 N GLU A 17 5.172 -2.295 -7.636 1.00 0.16 N ATOM 260 CA GLU A 17 5.273 -3.559 -6.913 1.00 0.17 C ATOM 261 C GLU A 17 6.551 -4.294 -7.297 1.00 0.19 C ATOM 262 O GLU A 17 6.912 -4.350 -8.476 1.00 0.24 O ATOM 263 CB GLU A 17 4.059 -4.439 -7.218 1.00 0.19 C ATOM 264 CG GLU A 17 3.779 -4.597 -8.702 1.00 0.25 C ATOM 265 CD GLU A 17 2.505 -5.363 -8.977 1.00 0.31 C ATOM 266 OE1 GLU A 17 1.424 -4.913 -8.543 1.00 0.41 O ATOM 267 OE2 GLU A 17 2.575 -6.419 -9.644 1.00 0.56 O ATOM 0 H GLU A 17 4.360 -2.228 -8.250 1.00 0.16 H new ATOM 0 HA GLU A 17 5.300 -3.343 -5.845 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.216 -5.425 -6.780 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.180 -4.012 -6.735 1.00 0.19 H new ATOM 0 HG2 GLU A 17 3.712 -3.611 -9.162 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.616 -5.112 -9.173 1.00 0.25 H new ATOM 274 N LYS A 18 7.246 -4.839 -6.309 1.00 0.23 N ATOM 275 CA LYS A 18 8.483 -5.561 -6.579 1.00 0.27 C ATOM 276 C LYS A 18 8.284 -7.070 -6.471 1.00 0.36 C ATOM 277 O LYS A 18 8.810 -7.831 -7.281 1.00 0.47 O ATOM 278 CB LYS A 18 9.590 -5.125 -5.617 1.00 0.33 C ATOM 279 CG LYS A 18 9.847 -3.616 -5.591 1.00 0.32 C ATOM 280 CD LYS A 18 10.907 -3.233 -4.560 1.00 0.43 C ATOM 281 CE LYS A 18 10.371 -3.274 -3.127 1.00 0.53 C ATOM 282 NZ LYS A 18 10.035 -4.653 -2.680 1.00 0.63 N ATOM 0 H LYS A 18 6.980 -4.797 -5.325 1.00 0.23 H new ATOM 0 HA LYS A 18 8.778 -5.320 -7.600 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.331 -5.455 -4.611 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.514 -5.634 -5.891 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.167 -3.286 -6.579 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.917 -3.094 -5.366 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.756 -3.911 -4.647 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.276 -2.231 -4.778 1.00 0.43 H new ATOM 0 HE2 LYS A 18 11.114 -2.849 -2.453 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.482 -2.647 -3.058 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.235 -4.747 -1.664 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.026 -4.838 -2.852 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.608 -5.339 -3.211 1.00 0.63 H new ATOM 296 N SER A 19 7.512 -7.505 -5.484 1.00 0.38 N ATOM 297 CA SER A 19 7.279 -8.923 -5.276 1.00 0.47 C ATOM 298 C SER A 19 5.828 -9.279 -5.591 1.00 0.34 C ATOM 299 O SER A 19 4.997 -8.388 -5.779 1.00 0.25 O ATOM 300 CB SER A 19 7.632 -9.288 -3.828 1.00 0.62 C ATOM 301 OG SER A 19 6.825 -8.571 -2.903 1.00 0.71 O ATOM 0 H SER A 19 7.038 -6.895 -4.817 1.00 0.38 H new ATOM 0 HA SER A 19 7.914 -9.497 -5.950 1.00 0.47 H new ATOM 0 HB2 SER A 19 7.497 -10.359 -3.678 1.00 0.62 H new ATOM 0 HB3 SER A 19 8.684 -9.070 -3.642 1.00 0.62 H new ATOM 0 HG SER A 19 7.325 -7.801 -2.561 1.00 0.71 H new ATOM 307 N PRO A 20 5.499 -10.583 -5.670 1.00 0.41 N ATOM 308 CA PRO A 20 4.132 -11.042 -5.943 1.00 0.39 C ATOM 309 C PRO A 20 3.174 -10.686 -4.808 1.00 0.30 C ATOM 310 O PRO A 20 1.961 -10.866 -4.922 1.00 0.37 O ATOM 311 CB PRO A 20 4.287 -12.565 -6.054 1.00 0.49 C ATOM 312 CG PRO A 20 5.726 -12.773 -6.349 1.00 0.62 C ATOM 313 CD PRO A 20 6.423 -11.722 -5.550 1.00 0.58 C ATOM 0 HA PRO A 20 3.710 -10.578 -6.834 1.00 0.39 H new ATOM 0 HB2 PRO A 20 3.996 -13.062 -5.128 1.00 0.49 H new ATOM 0 HB3 PRO A 20 3.657 -12.971 -6.845 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.051 -13.773 -6.060 1.00 0.62 H new ATOM 0 HG3 PRO A 20 5.933 -12.666 -7.414 1.00 0.62 H new ATOM 0 HD2 PRO A 20 6.564 -12.025 -4.513 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.410 -11.491 -5.952 1.00 0.58 H new ATOM 321 N ALA A 21 3.731 -10.182 -3.711 1.00 0.24 N ATOM 322 CA ALA A 21 2.944 -9.788 -2.555 1.00 0.24 C ATOM 323 C ALA A 21 2.944 -8.278 -2.430 1.00 0.19 C ATOM 324 O ALA A 21 2.729 -7.724 -1.358 1.00 0.30 O ATOM 325 CB ALA A 21 3.487 -10.423 -1.283 1.00 0.39 C ATOM 0 H ALA A 21 4.735 -10.037 -3.602 1.00 0.24 H new ATOM 0 HA ALA A 21 1.921 -10.139 -2.695 1.00 0.24 H new ATOM 0 HB1 ALA A 21 2.880 -10.112 -0.433 1.00 0.39 H new ATOM 0 HB2 ALA A 21 3.453 -11.509 -1.375 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.518 -10.104 -1.129 1.00 0.39 H new ATOM 331 N GLU A 22 3.193 -7.625 -3.546 1.00 0.22 N ATOM 332 CA GLU A 22 3.232 -6.177 -3.609 1.00 0.16 C ATOM 333 C GLU A 22 2.242 -5.699 -4.653 1.00 0.13 C ATOM 334 O GLU A 22 1.924 -6.438 -5.588 1.00 0.17 O ATOM 335 CB GLU A 22 4.642 -5.688 -3.957 1.00 0.22 C ATOM 336 CG GLU A 22 5.430 -5.196 -2.760 1.00 0.20 C ATOM 337 CD GLU A 22 6.916 -5.186 -3.007 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.423 -4.235 -3.631 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.592 -6.132 -2.574 1.00 0.66 O ATOM 0 H GLU A 22 3.375 -8.084 -4.438 1.00 0.22 H new ATOM 0 HA GLU A 22 2.964 -5.770 -2.634 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.191 -6.500 -4.433 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.567 -4.882 -4.687 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.102 -4.189 -2.503 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.213 -5.831 -1.901 1.00 0.20 H new ATOM 346 N VAL A 23 1.741 -4.484 -4.498 1.00 0.10 N ATOM 347 CA VAL A 23 0.798 -3.943 -5.463 1.00 0.10 C ATOM 348 C VAL A 23 1.172 -2.529 -5.872 1.00 0.11 C ATOM 349 O VAL A 23 1.536 -1.693 -5.043 1.00 0.18 O ATOM 350 CB VAL A 23 -0.665 -3.966 -4.961 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.295 -5.324 -5.199 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.765 -3.576 -3.497 1.00 0.11 C ATOM 0 H VAL A 23 1.968 -3.860 -3.723 1.00 0.10 H new ATOM 0 HA VAL A 23 0.859 -4.600 -6.331 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.218 -3.223 -5.536 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.323 -5.316 -4.838 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.287 -5.547 -6.266 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.729 -6.087 -4.664 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.809 -3.605 -3.183 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.186 -4.275 -2.894 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.373 -2.568 -3.361 1.00 0.11 H new ATOM 362 N THR A 24 1.103 -2.289 -7.166 1.00 0.13 N ATOM 363 CA THR A 24 1.419 -0.989 -7.725 1.00 0.13 C ATOM 364 C THR A 24 0.285 0.007 -7.473 1.00 0.14 C ATOM 365 O THR A 24 -0.882 -0.273 -7.759 1.00 0.19 O ATOM 366 CB THR A 24 1.705 -1.101 -9.239 1.00 0.16 C ATOM 367 OG1 THR A 24 2.986 -1.704 -9.450 1.00 0.21 O ATOM 368 CG2 THR A 24 1.667 0.256 -9.922 1.00 0.17 C ATOM 0 H THR A 24 0.828 -2.986 -7.858 1.00 0.13 H new ATOM 0 HA THR A 24 2.316 -0.620 -7.227 1.00 0.13 H new ATOM 0 HB THR A 24 0.923 -1.722 -9.676 1.00 0.16 H new ATOM 0 HG1 THR A 24 3.347 -1.412 -10.313 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.873 0.134 -10.985 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.681 0.701 -9.792 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.420 0.908 -9.479 1.00 0.17 H new ATOM 376 N MET A 25 0.644 1.161 -6.925 1.00 0.14 N ATOM 377 CA MET A 25 -0.320 2.211 -6.631 1.00 0.15 C ATOM 378 C MET A 25 0.097 3.502 -7.322 1.00 0.15 C ATOM 379 O MET A 25 1.235 3.628 -7.782 1.00 0.18 O ATOM 380 CB MET A 25 -0.442 2.448 -5.118 1.00 0.18 C ATOM 381 CG MET A 25 0.817 3.022 -4.479 1.00 0.20 C ATOM 382 SD MET A 25 0.524 3.736 -2.848 1.00 0.30 S ATOM 383 CE MET A 25 -0.526 2.495 -2.107 1.00 0.56 C ATOM 0 H MET A 25 1.605 1.394 -6.674 1.00 0.14 H new ATOM 0 HA MET A 25 -1.293 1.892 -7.005 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.274 3.128 -4.933 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.687 1.504 -4.631 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.565 2.234 -4.394 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.233 3.787 -5.134 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.717 2.755 -1.066 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.471 2.447 -2.648 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.032 1.525 -2.154 1.00 0.56 H new ATOM 393 N LYS A 26 -0.817 4.455 -7.392 1.00 0.17 N ATOM 394 CA LYS A 26 -0.539 5.736 -8.034 1.00 0.19 C ATOM 395 C LYS A 26 -1.030 6.880 -7.163 1.00 0.18 C ATOM 396 O LYS A 26 -2.072 6.775 -6.518 1.00 0.19 O ATOM 397 CB LYS A 26 -1.192 5.834 -9.425 1.00 0.23 C ATOM 398 CG LYS A 26 -0.345 5.261 -10.548 1.00 0.43 C ATOM 399 CD LYS A 26 -0.498 3.755 -10.662 1.00 0.70 C ATOM 400 CE LYS A 26 0.515 3.166 -11.631 1.00 1.43 C ATOM 401 NZ LYS A 26 1.916 3.337 -11.150 1.00 2.63 N ATOM 0 H LYS A 26 -1.760 4.369 -7.013 1.00 0.17 H new ATOM 0 HA LYS A 26 0.541 5.806 -8.160 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.149 5.312 -9.403 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.405 6.881 -9.642 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.630 5.727 -11.491 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.703 5.507 -10.374 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -0.372 3.300 -9.680 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.507 3.515 -10.997 1.00 0.70 H new ATOM 0 HE2 LYS A 26 0.307 2.105 -11.772 1.00 1.43 H new ATOM 0 HE3 LYS A 26 0.405 3.644 -12.604 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 2.543 2.690 -11.669 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 2.221 4.318 -11.311 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 1.963 3.123 -10.133 1.00 2.63 H new ATOM 415 N LYS A 27 -0.271 7.967 -7.149 1.00 0.20 N ATOM 416 CA LYS A 27 -0.624 9.149 -6.364 1.00 0.21 C ATOM 417 C LYS A 27 -1.991 9.677 -6.791 1.00 0.20 C ATOM 418 O LYS A 27 -2.254 9.867 -7.984 1.00 0.23 O ATOM 419 CB LYS A 27 0.455 10.244 -6.507 1.00 0.28 C ATOM 420 CG LYS A 27 -0.086 11.668 -6.544 1.00 0.30 C ATOM 421 CD LYS A 27 -0.323 12.236 -5.150 1.00 0.43 C ATOM 422 CE LYS A 27 -0.623 13.725 -5.208 1.00 0.98 C ATOM 423 NZ LYS A 27 -0.587 14.362 -3.863 1.00 1.29 N ATOM 0 H LYS A 27 0.599 8.058 -7.674 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.676 8.864 -5.313 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.155 10.157 -5.676 1.00 0.28 H new ATOM 0 HB3 LYS A 27 1.021 10.061 -7.420 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.617 12.307 -7.079 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.021 11.684 -7.104 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.154 11.713 -4.678 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.556 12.063 -4.529 1.00 0.43 H new ATOM 0 HE2 LYS A 27 0.102 14.214 -5.859 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.606 13.878 -5.654 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -0.798 15.376 -3.954 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -1.296 13.915 -3.248 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 0.358 14.240 -3.447 1.00 1.29 H new ATOM 437 N GLY A 28 -2.865 9.880 -5.817 1.00 0.21 N ATOM 438 CA GLY A 28 -4.196 10.381 -6.117 1.00 0.23 C ATOM 439 C GLY A 28 -5.231 9.280 -6.087 1.00 0.23 C ATOM 440 O GLY A 28 -6.423 9.532 -6.253 1.00 0.29 O ATOM 0 H GLY A 28 -2.681 9.709 -4.828 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.465 11.152 -5.395 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.194 10.851 -7.100 1.00 0.23 H new ATOM 444 N ASP A 29 -4.774 8.054 -5.875 1.00 0.21 N ATOM 445 CA ASP A 29 -5.665 6.912 -5.828 1.00 0.22 C ATOM 446 C ASP A 29 -5.982 6.565 -4.391 1.00 0.19 C ATOM 447 O ASP A 29 -5.174 6.805 -3.487 1.00 0.20 O ATOM 448 CB ASP A 29 -5.053 5.701 -6.533 1.00 0.24 C ATOM 449 CG ASP A 29 -5.498 5.588 -7.975 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.721 5.593 -8.227 1.00 0.77 O ATOM 451 OD2 ASP A 29 -4.628 5.486 -8.866 1.00 0.80 O ATOM 0 H ASP A 29 -3.789 7.828 -5.733 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.584 7.178 -6.350 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.966 5.773 -6.496 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -5.331 4.793 -5.997 1.00 0.24 H new ATOM 456 N ILE A 30 -7.160 6.012 -4.179 1.00 0.19 N ATOM 457 CA ILE A 30 -7.590 5.629 -2.853 1.00 0.18 C ATOM 458 C ILE A 30 -7.394 4.130 -2.685 1.00 0.17 C ATOM 459 O ILE A 30 -7.916 3.330 -3.461 1.00 0.23 O ATOM 460 CB ILE A 30 -9.070 6.026 -2.594 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.195 7.506 -2.192 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.690 5.147 -1.513 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.550 8.484 -3.156 1.00 0.22 C ATOM 0 H ILE A 30 -7.839 5.818 -4.915 1.00 0.19 H new ATOM 0 HA ILE A 30 -6.987 6.163 -2.119 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.610 5.875 -3.529 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.252 7.754 -2.098 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.747 7.639 -1.207 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.726 5.446 -1.351 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.658 4.104 -1.829 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.130 5.262 -0.585 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.689 9.501 -2.790 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.484 8.269 -3.234 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.013 8.386 -4.138 1.00 0.22 H new ATOM 475 N LEU A 31 -6.612 3.764 -1.688 1.00 0.15 N ATOM 476 CA LEU A 31 -6.320 2.370 -1.412 1.00 0.15 C ATOM 477 C LEU A 31 -7.129 1.899 -0.218 1.00 0.14 C ATOM 478 O LEU A 31 -7.506 2.696 0.638 1.00 0.17 O ATOM 479 CB LEU A 31 -4.827 2.184 -1.119 1.00 0.16 C ATOM 480 CG LEU A 31 -3.910 1.933 -2.325 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.068 0.516 -2.846 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.163 2.940 -3.437 1.00 0.18 C ATOM 0 H LEU A 31 -6.163 4.420 -1.049 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.587 1.781 -2.289 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.469 3.073 -0.600 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.718 1.347 -0.429 1.00 0.16 H new ATOM 0 HG LEU A 31 -2.883 2.061 -1.983 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.407 0.366 -3.700 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.810 -0.192 -2.059 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.101 0.355 -3.154 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.497 2.732 -4.274 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.198 2.863 -3.769 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -3.975 3.947 -3.065 1.00 0.18 H new ATOM 494 N THR A 32 -7.404 0.615 -0.169 1.00 0.16 N ATOM 495 CA THR A 32 -8.142 0.050 0.938 1.00 0.16 C ATOM 496 C THR A 32 -7.190 -0.709 1.850 1.00 0.14 C ATOM 497 O THR A 32 -6.474 -1.599 1.399 1.00 0.15 O ATOM 498 CB THR A 32 -9.255 -0.888 0.452 1.00 0.19 C ATOM 499 OG1 THR A 32 -10.043 -0.235 -0.552 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.142 -1.292 1.613 1.00 0.20 C ATOM 0 H THR A 32 -7.127 -0.058 -0.884 1.00 0.16 H new ATOM 0 HA THR A 32 -8.609 0.868 1.487 1.00 0.16 H new ATOM 0 HB THR A 32 -8.798 -1.781 0.025 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.750 -0.841 -0.858 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.928 -1.957 1.256 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.545 -1.807 2.365 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.592 -0.402 2.054 1.00 0.20 H new ATOM 508 N LEU A 33 -7.173 -0.344 3.123 1.00 0.13 N ATOM 509 CA LEU A 33 -6.292 -0.986 4.084 1.00 0.12 C ATOM 510 C LEU A 33 -6.821 -2.355 4.471 1.00 0.13 C ATOM 511 O LEU A 33 -7.993 -2.508 4.815 1.00 0.20 O ATOM 512 CB LEU A 33 -6.130 -0.136 5.342 1.00 0.13 C ATOM 513 CG LEU A 33 -4.793 0.590 5.485 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.737 1.309 6.818 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.619 -0.366 5.363 1.00 0.13 C ATOM 0 H LEU A 33 -7.760 0.393 3.514 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.319 -1.097 3.605 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -6.929 0.605 5.362 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.269 -0.778 6.212 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.718 1.314 4.674 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.781 1.824 6.914 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.548 2.035 6.874 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.841 0.585 7.626 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.686 0.188 5.470 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.683 -1.123 6.145 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.644 -0.850 4.387 1.00 0.13 H new ATOM 527 N LEU A 34 -5.952 -3.341 4.398 1.00 0.13 N ATOM 528 CA LEU A 34 -6.299 -4.705 4.753 1.00 0.14 C ATOM 529 C LEU A 34 -5.599 -5.086 6.050 1.00 0.16 C ATOM 530 O LEU A 34 -6.169 -5.755 6.912 1.00 0.19 O ATOM 531 CB LEU A 34 -5.890 -5.662 3.631 1.00 0.15 C ATOM 532 CG LEU A 34 -6.274 -5.215 2.218 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.842 -6.253 1.194 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.774 -4.965 2.120 1.00 0.20 C ATOM 0 H LEU A 34 -4.986 -3.222 4.092 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.378 -4.777 4.893 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.809 -5.800 3.670 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.343 -6.635 3.822 1.00 0.15 H new ATOM 0 HG LEU A 34 -5.756 -4.280 2.004 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.123 -5.918 0.196 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.761 -6.383 1.242 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.332 -7.203 1.410 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.025 -4.648 1.108 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.312 -5.883 2.357 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.060 -4.185 2.825 1.00 0.20 H new ATOM 546 N ASN A 35 -4.359 -4.637 6.181 1.00 0.15 N ATOM 547 CA ASN A 35 -3.556 -4.909 7.365 1.00 0.17 C ATOM 548 C ASN A 35 -2.451 -3.872 7.509 1.00 0.16 C ATOM 549 O ASN A 35 -1.849 -3.455 6.519 1.00 0.24 O ATOM 550 CB ASN A 35 -2.941 -6.306 7.285 1.00 0.20 C ATOM 551 CG ASN A 35 -2.203 -6.691 8.549 1.00 0.26 C ATOM 552 OD1 ASN A 35 -1.036 -6.348 8.727 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.878 -7.407 9.435 1.00 0.56 N ATOM 0 H ASN A 35 -3.883 -4.077 5.474 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.208 -4.857 8.237 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.728 -7.035 7.092 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -2.254 -6.348 6.440 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -2.431 -7.695 10.305 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -3.845 -7.670 9.247 1.00 0.56 H new ATOM 560 N SER A 36 -2.194 -3.456 8.735 1.00 0.17 N ATOM 561 CA SER A 36 -1.165 -2.476 9.010 1.00 0.17 C ATOM 562 C SER A 36 -0.326 -2.908 10.215 1.00 0.21 C ATOM 563 O SER A 36 0.098 -2.076 11.019 1.00 0.26 O ATOM 564 CB SER A 36 -1.820 -1.112 9.259 1.00 0.21 C ATOM 565 OG SER A 36 -2.950 -1.241 10.107 1.00 0.29 O ATOM 0 H SER A 36 -2.690 -3.787 9.562 1.00 0.17 H new ATOM 0 HA SER A 36 -0.498 -2.397 8.151 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.096 -0.434 9.711 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.121 -0.670 8.309 1.00 0.21 H new ATOM 0 HG SER A 36 -3.351 -0.359 10.254 1.00 0.29 H new ATOM 571 N THR A 37 -0.075 -4.219 10.330 1.00 0.23 N ATOM 572 CA THR A 37 0.714 -4.757 11.441 1.00 0.30 C ATOM 573 C THR A 37 2.194 -4.416 11.274 1.00 0.28 C ATOM 574 O THR A 37 3.002 -4.613 12.182 1.00 0.32 O ATOM 575 CB THR A 37 0.540 -6.290 11.597 1.00 0.36 C ATOM 576 OG1 THR A 37 0.972 -6.712 12.901 1.00 0.44 O ATOM 577 CG2 THR A 37 1.320 -7.063 10.541 1.00 0.37 C ATOM 0 H THR A 37 -0.406 -4.922 9.669 1.00 0.23 H new ATOM 0 HA THR A 37 0.338 -4.286 12.349 1.00 0.30 H new ATOM 0 HB THR A 37 -0.521 -6.505 11.467 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.782 -6.221 13.152 1.00 0.44 H new ATOM 0 HG21 THR A 37 1.170 -8.133 10.688 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.968 -6.780 9.549 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.381 -6.830 10.630 1.00 0.37 H new ATOM 585 N ASN A 38 2.538 -3.897 10.110 1.00 0.22 N ATOM 586 CA ASN A 38 3.903 -3.513 9.812 1.00 0.21 C ATOM 587 C ASN A 38 3.972 -1.991 9.807 1.00 0.20 C ATOM 588 O ASN A 38 3.010 -1.327 9.437 1.00 0.23 O ATOM 589 CB ASN A 38 4.318 -4.120 8.469 1.00 0.21 C ATOM 590 CG ASN A 38 5.806 -3.988 8.150 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.443 -2.996 8.486 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.371 -4.987 7.478 1.00 0.27 N ATOM 0 H ASN A 38 1.881 -3.731 9.348 1.00 0.22 H new ATOM 0 HA ASN A 38 4.599 -3.888 10.562 1.00 0.21 H new ATOM 0 HB2 ASN A 38 4.050 -5.177 8.463 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.745 -3.641 7.675 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.359 -4.940 7.229 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.816 -5.800 7.211 1.00 0.27 H new ATOM 599 N LYS A 39 5.086 -1.446 10.252 1.00 0.20 N ATOM 600 CA LYS A 39 5.270 -0.031 10.355 1.00 0.23 C ATOM 601 C LYS A 39 5.813 0.595 9.068 1.00 0.18 C ATOM 602 O LYS A 39 5.662 1.797 8.845 1.00 0.25 O ATOM 603 CB LYS A 39 6.250 0.185 11.494 1.00 0.38 C ATOM 604 CG LYS A 39 5.750 -0.273 12.860 1.00 1.06 C ATOM 605 CD LYS A 39 6.902 -0.438 13.839 1.00 1.56 C ATOM 606 CE LYS A 39 6.422 -0.996 15.170 1.00 2.65 C ATOM 607 NZ LYS A 39 7.550 -1.251 16.103 1.00 3.36 N ATOM 0 H LYS A 39 5.894 -1.990 10.554 1.00 0.20 H new ATOM 0 HA LYS A 39 4.309 0.452 10.534 1.00 0.23 H new ATOM 0 HB2 LYS A 39 7.175 -0.344 11.265 1.00 0.38 H new ATOM 0 HB3 LYS A 39 6.495 1.246 11.549 1.00 0.38 H new ATOM 0 HG2 LYS A 39 5.037 0.453 13.252 1.00 1.06 H new ATOM 0 HG3 LYS A 39 5.218 -1.219 12.757 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.652 -1.104 13.412 1.00 1.56 H new ATOM 0 HD3 LYS A 39 7.386 0.525 14.000 1.00 1.56 H new ATOM 0 HE2 LYS A 39 5.724 -0.295 15.627 1.00 2.65 H new ATOM 0 HE3 LYS A 39 5.876 -1.923 14.999 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 7.181 -1.631 16.998 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 8.203 -1.940 15.678 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 8.056 -0.361 16.287 1.00 3.36 H new ATOM 621 N ASP A 40 6.445 -0.209 8.229 1.00 0.17 N ATOM 622 CA ASP A 40 7.021 0.302 6.988 1.00 0.16 C ATOM 623 C ASP A 40 6.242 -0.168 5.770 1.00 0.13 C ATOM 624 O ASP A 40 6.305 0.445 4.703 1.00 0.14 O ATOM 625 CB ASP A 40 8.479 -0.134 6.860 1.00 0.22 C ATOM 626 CG ASP A 40 9.381 0.531 7.878 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.568 1.764 7.800 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.907 -0.176 8.763 1.00 0.64 O ATOM 0 H ASP A 40 6.574 -1.210 8.379 1.00 0.17 H new ATOM 0 HA ASP A 40 6.966 1.390 7.029 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.542 -1.216 6.977 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.837 0.099 5.857 1.00 0.22 H new ATOM 633 N TRP A 41 5.500 -1.248 5.934 1.00 0.11 N ATOM 634 CA TRP A 41 4.725 -1.819 4.837 1.00 0.11 C ATOM 635 C TRP A 41 3.280 -2.075 5.252 1.00 0.10 C ATOM 636 O TRP A 41 3.021 -2.673 6.293 1.00 0.13 O ATOM 637 CB TRP A 41 5.373 -3.125 4.366 1.00 0.11 C ATOM 638 CG TRP A 41 6.746 -2.931 3.800 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.920 -2.948 4.493 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.090 -2.681 2.433 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.970 -2.718 3.642 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.489 -2.555 2.374 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.353 -2.551 1.251 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.166 -2.307 1.184 1.00 0.22 C ATOM 645 CZ3 TRP A 41 7.026 -2.306 0.072 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.420 -2.186 0.045 1.00 0.20 C ATOM 0 H TRP A 41 5.415 -1.752 6.817 1.00 0.11 H new ATOM 0 HA TRP A 41 4.718 -1.100 4.018 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.427 -3.819 5.205 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.737 -3.587 3.610 1.00 0.11 H new ATOM 0 HD1 TRP A 41 8.010 -3.118 5.556 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.953 -2.675 3.912 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.277 -2.641 1.261 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.242 -2.214 1.161 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.467 -2.205 -0.847 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.916 -1.994 -0.895 1.00 0.20 H new ATOM 657 N TRP A 42 2.341 -1.628 4.430 1.00 0.09 N ATOM 658 CA TRP A 42 0.928 -1.816 4.720 1.00 0.10 C ATOM 659 C TRP A 42 0.262 -2.648 3.627 1.00 0.11 C ATOM 660 O TRP A 42 0.525 -2.454 2.440 1.00 0.12 O ATOM 661 CB TRP A 42 0.222 -0.460 4.871 1.00 0.10 C ATOM 662 CG TRP A 42 0.435 0.163 6.221 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.226 -0.324 7.215 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.137 1.377 6.731 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.178 0.498 8.308 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.356 1.552 8.036 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.011 2.333 6.216 1.00 0.14 C ATOM 668 CZ2 TRP A 42 0.002 2.638 8.827 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.362 3.415 7.006 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.852 3.557 8.295 1.00 0.19 C ATOM 0 H TRP A 42 2.532 -1.134 3.559 1.00 0.09 H new ATOM 0 HA TRP A 42 0.841 -2.355 5.663 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.585 0.221 4.101 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.847 -0.592 4.702 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.809 -1.231 7.151 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.677 0.347 9.185 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.408 2.232 5.217 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.390 2.750 9.829 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.041 4.160 6.617 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.140 4.414 8.885 1.00 0.19 H new ATOM 681 N LYS A 43 -0.578 -3.593 4.037 1.00 0.12 N ATOM 682 CA LYS A 43 -1.294 -4.448 3.102 1.00 0.15 C ATOM 683 C LYS A 43 -2.543 -3.722 2.624 1.00 0.12 C ATOM 684 O LYS A 43 -3.397 -3.366 3.433 1.00 0.13 O ATOM 685 CB LYS A 43 -1.681 -5.763 3.786 1.00 0.22 C ATOM 686 CG LYS A 43 -2.266 -6.819 2.847 1.00 0.27 C ATOM 687 CD LYS A 43 -2.764 -8.021 3.636 1.00 0.43 C ATOM 688 CE LYS A 43 -3.036 -9.237 2.759 1.00 1.04 C ATOM 689 NZ LYS A 43 -3.931 -8.932 1.608 1.00 1.83 N ATOM 0 H LYS A 43 -0.779 -3.785 5.018 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.654 -4.675 2.249 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.799 -6.178 4.273 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.408 -5.550 4.570 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -3.087 -6.389 2.273 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.508 -7.136 2.131 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -2.025 -8.284 4.393 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -3.678 -7.749 4.164 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -2.090 -9.627 2.384 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.487 -10.023 3.365 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -4.067 -9.791 1.037 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -4.851 -8.602 1.962 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -3.500 -8.190 1.020 1.00 1.83 H new ATOM 703 N VAL A 44 -2.649 -3.495 1.325 1.00 0.12 N ATOM 704 CA VAL A 44 -3.795 -2.789 0.768 1.00 0.12 C ATOM 705 C VAL A 44 -4.351 -3.497 -0.464 1.00 0.12 C ATOM 706 O VAL A 44 -3.771 -4.464 -0.962 1.00 0.17 O ATOM 707 CB VAL A 44 -3.434 -1.335 0.391 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.233 -0.481 1.635 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.193 -1.308 -0.487 1.00 0.17 C ATOM 0 H VAL A 44 -1.957 -3.788 0.636 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.558 -2.780 1.546 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.266 -0.913 -0.172 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -2.980 0.537 1.340 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.151 -0.471 2.222 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.423 -0.897 2.235 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -1.952 -0.277 -0.744 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.356 -1.753 0.052 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.380 -1.875 -1.399 1.00 0.17 H new ATOM 719 N GLU A 45 -5.495 -3.015 -0.931 1.00 0.13 N ATOM 720 CA GLU A 45 -6.160 -3.566 -2.102 1.00 0.16 C ATOM 721 C GLU A 45 -6.466 -2.461 -3.115 1.00 0.16 C ATOM 722 O GLU A 45 -6.956 -1.392 -2.743 1.00 0.18 O ATOM 723 CB GLU A 45 -7.456 -4.259 -1.675 1.00 0.27 C ATOM 724 CG GLU A 45 -8.128 -5.051 -2.781 1.00 0.40 C ATOM 725 CD GLU A 45 -9.174 -6.016 -2.262 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.489 -5.976 -1.051 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.684 -6.829 -3.067 1.00 0.93 O ATOM 0 H GLU A 45 -5.988 -2.229 -0.507 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.499 -4.292 -2.575 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.240 -4.929 -0.843 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.153 -3.507 -1.306 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.595 -4.361 -3.484 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.371 -5.607 -3.335 1.00 0.40 H new ATOM 734 N VAL A 46 -6.152 -2.717 -4.384 1.00 0.18 N ATOM 735 CA VAL A 46 -6.410 -1.758 -5.460 1.00 0.21 C ATOM 736 C VAL A 46 -7.157 -2.433 -6.581 1.00 0.24 C ATOM 737 O VAL A 46 -6.627 -3.364 -7.176 1.00 0.25 O ATOM 738 CB VAL A 46 -5.137 -1.171 -6.105 1.00 0.21 C ATOM 739 CG1 VAL A 46 -5.066 0.332 -5.921 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.895 -1.864 -5.596 1.00 0.26 C ATOM 0 H VAL A 46 -5.716 -3.585 -4.695 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.972 -0.954 -4.985 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.191 -1.357 -7.178 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.157 0.713 -6.387 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.935 0.797 -6.386 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -5.055 0.568 -4.857 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -3.015 -1.428 -6.069 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.825 -1.739 -4.515 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.947 -2.926 -5.836 1.00 0.26 H new ATOM 750 N ASN A 47 -8.368 -1.951 -6.843 1.00 0.31 N ATOM 751 CA ASN A 47 -9.264 -2.422 -7.911 1.00 0.40 C ATOM 752 C ASN A 47 -9.625 -3.898 -7.788 1.00 0.46 C ATOM 753 O ASN A 47 -10.797 -4.262 -7.667 1.00 0.94 O ATOM 754 CB ASN A 47 -8.712 -2.083 -9.323 1.00 0.46 C ATOM 755 CG ASN A 47 -7.418 -2.779 -9.746 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.434 -3.935 -10.169 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.288 -2.073 -9.670 1.00 0.88 N ATOM 0 H ASN A 47 -8.775 -1.190 -6.299 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.196 -1.871 -7.780 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.482 -2.325 -10.055 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.550 -1.006 -9.374 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.406 -2.489 -9.967 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.307 -1.117 -9.315 1.00 0.88 H new ATOM 764 N ASP A 48 -8.619 -4.719 -7.792 1.00 0.33 N ATOM 765 CA ASP A 48 -8.782 -6.172 -7.702 1.00 0.32 C ATOM 766 C ASP A 48 -7.504 -6.847 -7.210 1.00 0.28 C ATOM 767 O ASP A 48 -7.508 -8.031 -6.878 1.00 0.33 O ATOM 768 CB ASP A 48 -9.162 -6.744 -9.074 1.00 0.38 C ATOM 769 CG ASP A 48 -9.646 -8.179 -9.000 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.812 -8.399 -8.608 1.00 0.62 O ATOM 771 OD2 ASP A 48 -8.868 -9.094 -9.342 1.00 0.52 O ATOM 0 H ASP A 48 -7.647 -4.416 -7.858 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.577 -6.373 -6.984 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -9.942 -6.125 -9.517 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.298 -6.691 -9.736 1.00 0.38 H new ATOM 776 N ARG A 49 -6.415 -6.093 -7.141 1.00 0.23 N ATOM 777 CA ARG A 49 -5.136 -6.643 -6.716 1.00 0.21 C ATOM 778 C ARG A 49 -4.893 -6.379 -5.243 1.00 0.19 C ATOM 779 O ARG A 49 -5.194 -5.298 -4.737 1.00 0.30 O ATOM 780 CB ARG A 49 -3.986 -6.046 -7.535 1.00 0.25 C ATOM 781 CG ARG A 49 -4.048 -6.355 -9.027 1.00 0.31 C ATOM 782 CD ARG A 49 -3.947 -7.852 -9.308 1.00 0.35 C ATOM 783 NE ARG A 49 -5.239 -8.538 -9.193 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.373 -9.852 -9.016 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.301 -10.636 -8.956 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.583 -10.387 -8.903 1.00 0.51 N ATOM 0 H ARG A 49 -6.392 -5.100 -7.374 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.172 -7.720 -6.882 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -3.984 -4.964 -7.400 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.042 -6.419 -7.138 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -4.982 -5.972 -9.438 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.238 -5.835 -9.538 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.548 -8.003 -10.311 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.238 -8.301 -8.612 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.087 -7.974 -9.252 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.368 -10.233 -9.046 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.411 -11.641 -8.820 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.410 -9.792 -8.952 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.685 -11.393 -8.768 1.00 0.51 H new ATOM 800 N GLN A 50 -4.355 -7.374 -4.563 1.00 0.15 N ATOM 801 CA GLN A 50 -4.046 -7.259 -3.149 1.00 0.14 C ATOM 802 C GLN A 50 -2.553 -7.421 -2.936 1.00 0.12 C ATOM 803 O GLN A 50 -1.911 -8.253 -3.582 1.00 0.18 O ATOM 804 CB GLN A 50 -4.789 -8.316 -2.331 1.00 0.18 C ATOM 805 CG GLN A 50 -6.280 -8.069 -2.207 1.00 0.24 C ATOM 806 CD GLN A 50 -6.939 -9.007 -1.204 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.269 -9.537 -0.314 1.00 1.21 O ATOM 808 NE2 GLN A 50 -8.251 -9.193 -1.296 1.00 1.19 N ATOM 0 H GLN A 50 -4.121 -8.279 -4.971 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.367 -6.273 -2.813 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.630 -9.292 -2.789 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.354 -8.358 -1.332 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.451 -7.036 -1.902 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.750 -8.196 -3.183 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.779 -8.742 -2.043 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -8.731 -9.787 -0.620 1.00 1.19 H new ATOM 817 N GLY A 51 -2.005 -6.627 -2.036 1.00 0.10 N ATOM 818 CA GLY A 51 -0.591 -6.711 -1.745 1.00 0.10 C ATOM 819 C GLY A 51 -0.104 -5.600 -0.854 1.00 0.09 C ATOM 820 O GLY A 51 -0.894 -4.808 -0.346 1.00 0.11 O ATOM 0 H GLY A 51 -2.513 -5.924 -1.500 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.380 -7.669 -1.269 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.032 -6.690 -2.680 1.00 0.10 H new ATOM 824 N PHE A 52 1.195 -5.555 -0.659 1.00 0.09 N ATOM 825 CA PHE A 52 1.812 -4.591 0.227 1.00 0.09 C ATOM 826 C PHE A 52 2.393 -3.384 -0.493 1.00 0.09 C ATOM 827 O PHE A 52 2.826 -3.464 -1.645 1.00 0.09 O ATOM 828 CB PHE A 52 2.915 -5.285 1.010 1.00 0.11 C ATOM 829 CG PHE A 52 2.395 -6.215 2.063 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.771 -7.405 1.712 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.529 -5.898 3.404 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.291 -8.261 2.686 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.051 -6.749 4.380 1.00 0.16 C ATOM 834 CZ PHE A 52 1.433 -7.933 4.022 1.00 0.19 C ATOM 0 H PHE A 52 1.856 -6.187 -1.111 1.00 0.09 H new ATOM 0 HA PHE A 52 1.028 -4.213 0.883 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.545 -5.845 0.319 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.548 -4.532 1.480 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.660 -7.664 0.669 1.00 0.16 H new ATOM 0 HD2 PHE A 52 3.012 -4.975 3.689 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.806 -9.184 2.404 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.160 -6.490 5.423 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.062 -8.601 4.785 1.00 0.19 H new ATOM 844 N VAL A 53 2.369 -2.264 0.219 1.00 0.10 N ATOM 845 CA VAL A 53 2.913 -1.001 -0.253 1.00 0.10 C ATOM 846 C VAL A 53 3.588 -0.285 0.910 1.00 0.10 C ATOM 847 O VAL A 53 3.316 -0.594 2.075 1.00 0.10 O ATOM 848 CB VAL A 53 1.823 -0.068 -0.827 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.073 -0.739 -1.956 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.862 0.375 0.265 1.00 0.11 C ATOM 0 H VAL A 53 1.965 -2.209 1.154 1.00 0.10 H new ATOM 0 HA VAL A 53 3.621 -1.229 -1.050 1.00 0.10 H new ATOM 0 HB VAL A 53 2.317 0.817 -1.228 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.312 -0.060 -2.341 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.770 -0.994 -2.755 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.596 -1.647 -1.587 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.103 1.031 -0.162 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.381 -0.499 0.703 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.412 0.912 1.038 1.00 0.11 H new ATOM 860 N PRO A 54 4.493 0.655 0.625 1.00 0.10 N ATOM 861 CA PRO A 54 5.172 1.426 1.664 1.00 0.11 C ATOM 862 C PRO A 54 4.179 2.229 2.497 1.00 0.10 C ATOM 863 O PRO A 54 3.376 2.984 1.949 1.00 0.10 O ATOM 864 CB PRO A 54 6.069 2.380 0.873 1.00 0.11 C ATOM 865 CG PRO A 54 6.245 1.727 -0.449 1.00 0.12 C ATOM 866 CD PRO A 54 4.949 1.025 -0.722 1.00 0.12 C ATOM 0 HA PRO A 54 5.714 0.788 2.362 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.608 3.363 0.771 1.00 0.11 H new ATOM 0 HB3 PRO A 54 7.027 2.527 1.372 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.465 2.461 -1.224 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.077 1.023 -0.432 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.235 1.675 -1.227 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.088 0.150 -1.357 1.00 0.12 H new ATOM 874 N ALA A 55 4.235 2.069 3.811 1.00 0.11 N ATOM 875 CA ALA A 55 3.338 2.793 4.708 1.00 0.11 C ATOM 876 C ALA A 55 3.582 4.294 4.598 1.00 0.12 C ATOM 877 O ALA A 55 2.681 5.102 4.811 1.00 0.16 O ATOM 878 CB ALA A 55 3.536 2.329 6.137 1.00 0.12 C ATOM 0 H ALA A 55 4.890 1.446 4.282 1.00 0.11 H new ATOM 0 HA ALA A 55 2.309 2.585 4.416 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.861 2.877 6.794 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.323 1.262 6.206 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.567 2.513 6.440 1.00 0.12 H new ATOM 884 N ALA A 56 4.812 4.651 4.243 1.00 0.12 N ATOM 885 CA ALA A 56 5.203 6.047 4.088 1.00 0.15 C ATOM 886 C ALA A 56 4.652 6.634 2.792 1.00 0.14 C ATOM 887 O ALA A 56 4.794 7.826 2.529 1.00 0.17 O ATOM 888 CB ALA A 56 6.720 6.175 4.112 1.00 0.17 C ATOM 0 H ALA A 56 5.562 3.985 4.056 1.00 0.12 H new ATOM 0 HA ALA A 56 4.782 6.608 4.923 1.00 0.15 H new ATOM 0 HB1 ALA A 56 6.999 7.222 3.995 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.102 5.802 5.062 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.147 5.593 3.296 1.00 0.17 H new ATOM 894 N TYR A 57 4.011 5.792 1.995 1.00 0.12 N ATOM 895 CA TYR A 57 3.452 6.218 0.715 1.00 0.12 C ATOM 896 C TYR A 57 1.946 6.326 0.806 1.00 0.12 C ATOM 897 O TYR A 57 1.271 6.631 -0.177 1.00 0.13 O ATOM 898 CB TYR A 57 3.805 5.215 -0.392 1.00 0.11 C ATOM 899 CG TYR A 57 5.190 5.379 -0.974 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.311 5.426 -0.157 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.372 5.488 -2.346 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.573 5.579 -0.687 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.633 5.641 -2.888 1.00 0.14 C ATOM 904 CZ TYR A 57 7.733 5.688 -2.054 1.00 0.14 C ATOM 905 OH TYR A 57 8.993 5.841 -2.588 1.00 0.17 O ATOM 0 H TYR A 57 3.863 4.806 2.211 1.00 0.12 H new ATOM 0 HA TYR A 57 3.879 7.192 0.475 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.711 4.205 0.008 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.074 5.309 -1.195 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.192 5.341 0.913 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.513 5.453 -3.000 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.434 5.614 -0.036 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.758 5.723 -3.958 1.00 0.14 H new ATOM 0 HH TYR A 57 9.660 5.503 -1.955 1.00 0.17 H new ATOM 915 N VAL A 58 1.425 6.103 1.996 1.00 0.13 N ATOM 916 CA VAL A 58 -0.005 6.118 2.203 1.00 0.13 C ATOM 917 C VAL A 58 -0.381 6.915 3.456 1.00 0.16 C ATOM 918 O VAL A 58 0.401 7.006 4.405 1.00 0.19 O ATOM 919 CB VAL A 58 -0.515 4.660 2.283 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.223 4.369 3.590 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.408 4.332 1.100 1.00 0.12 C ATOM 0 H VAL A 58 1.973 5.909 2.834 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.485 6.619 1.362 1.00 0.13 H new ATOM 0 HB VAL A 58 0.362 4.014 2.244 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.562 3.333 3.597 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.536 4.532 4.420 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.081 5.033 3.694 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.754 3.301 1.180 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.267 5.003 1.095 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.846 4.456 0.174 1.00 0.12 H new ATOM 931 N LYS A 59 -1.567 7.513 3.436 1.00 0.16 N ATOM 932 CA LYS A 59 -2.062 8.303 4.560 1.00 0.21 C ATOM 933 C LYS A 59 -3.490 7.881 4.904 1.00 0.17 C ATOM 934 O LYS A 59 -4.305 7.665 4.007 1.00 0.16 O ATOM 935 CB LYS A 59 -2.012 9.803 4.200 1.00 0.28 C ATOM 936 CG LYS A 59 -3.082 10.653 4.873 1.00 0.25 C ATOM 937 CD LYS A 59 -3.740 11.600 3.879 1.00 0.43 C ATOM 938 CE LYS A 59 -5.241 11.691 4.105 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.586 12.512 5.294 1.00 0.53 N ATOM 0 H LYS A 59 -2.210 7.465 2.646 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.431 8.130 5.432 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -1.032 10.195 4.470 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -2.110 9.907 3.119 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.838 10.006 5.317 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.636 11.227 5.685 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.296 12.591 3.971 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.544 11.256 2.863 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.713 12.120 3.221 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.648 10.688 4.229 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.399 13.121 5.071 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -5.829 11.887 6.089 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.772 13.104 5.555 1.00 0.53 H new ATOM 953 N LYS A 60 -3.777 7.744 6.197 1.00 0.18 N ATOM 954 CA LYS A 60 -5.121 7.362 6.647 1.00 0.18 C ATOM 955 C LYS A 60 -6.127 8.432 6.247 1.00 0.20 C ATOM 956 O LYS A 60 -5.894 9.624 6.456 1.00 0.25 O ATOM 957 CB LYS A 60 -5.206 7.189 8.184 1.00 0.20 C ATOM 958 CG LYS A 60 -5.319 5.760 8.711 1.00 0.59 C ATOM 959 CD LYS A 60 -4.049 4.980 8.489 1.00 0.19 C ATOM 960 CE LYS A 60 -3.717 4.124 9.701 1.00 0.35 C ATOM 961 NZ LYS A 60 -3.988 2.682 9.478 1.00 0.84 N ATOM 0 H LYS A 60 -3.104 7.890 6.950 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.345 6.407 6.173 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.321 7.645 8.627 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -6.068 7.752 8.542 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.550 5.783 9.776 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.148 5.254 8.215 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.157 4.345 7.609 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.227 5.667 8.288 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -2.666 4.256 9.957 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -4.299 4.471 10.555 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -3.907 2.170 10.380 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -4.949 2.564 9.098 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -3.298 2.300 8.800 1.00 0.84 H new ATOM 975 N LEU A 61 -7.230 8.009 5.659 1.00 0.22 N ATOM 976 CA LEU A 61 -8.278 8.943 5.261 1.00 0.27 C ATOM 977 C LEU A 61 -9.297 9.119 6.381 1.00 0.42 C ATOM 978 O LEU A 61 -10.053 10.087 6.401 1.00 0.54 O ATOM 979 CB LEU A 61 -8.990 8.462 3.998 1.00 0.24 C ATOM 980 CG LEU A 61 -8.172 8.532 2.710 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.833 7.702 1.627 1.00 0.24 C ATOM 982 CD2 LEU A 61 -8.016 9.973 2.246 1.00 0.26 C ATOM 0 H LEU A 61 -7.427 7.031 5.445 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.802 9.902 5.055 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.305 7.430 4.151 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.895 9.055 3.865 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.180 8.128 2.911 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.242 7.759 0.713 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.898 6.664 1.953 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.835 8.086 1.435 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.430 9.998 1.327 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.000 10.404 2.061 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.506 10.550 3.017 1.00 0.26 H new ATOM 1081 N PRO B 6 11.318 0.548 2.957 1.00 0.27 N ATOM 1082 CA PRO B 6 10.845 0.812 1.595 1.00 0.25 C ATOM 1083 C PRO B 6 11.601 1.969 0.945 1.00 0.23 C ATOM 1084 O PRO B 6 12.207 2.787 1.646 1.00 0.29 O ATOM 1085 CB PRO B 6 9.372 1.181 1.796 1.00 0.38 C ATOM 1086 CG PRO B 6 9.298 1.699 3.191 1.00 0.50 C ATOM 1087 CD PRO B 6 10.321 0.928 3.973 1.00 0.44 C ATOM 0 HA PRO B 6 10.995 -0.041 0.933 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.051 1.934 1.077 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.725 0.314 1.661 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.508 2.768 3.222 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.301 1.558 3.607 1.00 0.50 H new ATOM 0 HD2 PRO B 6 10.764 1.535 4.762 1.00 0.44 H new ATOM 0 HD3 PRO B 6 9.883 0.053 4.452 1.00 0.44 H new ATOM 1095 N PRO B 7 11.581 2.050 -0.401 1.00 0.31 N ATOM 1096 CA PRO B 7 12.258 3.116 -1.146 1.00 0.38 C ATOM 1097 C PRO B 7 11.830 4.501 -0.663 1.00 0.30 C ATOM 1098 O PRO B 7 10.636 4.772 -0.521 1.00 0.32 O ATOM 1099 CB PRO B 7 11.816 2.893 -2.603 1.00 0.54 C ATOM 1100 CG PRO B 7 10.675 1.934 -2.533 1.00 0.61 C ATOM 1101 CD PRO B 7 10.905 1.108 -1.303 1.00 0.47 C ATOM 0 HA PRO B 7 13.340 3.080 -1.017 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.512 3.831 -3.068 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.632 2.489 -3.203 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.724 2.463 -2.476 1.00 0.61 H new ATOM 0 HG3 PRO B 7 10.638 1.306 -3.423 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.969 0.743 -0.880 1.00 0.47 H new ATOM 0 HD3 PRO B 7 11.522 0.234 -1.512 1.00 0.47 H new