USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 510 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 26 GLN : amide:sc= -0.126 K(o=-0.13,f=-1.4) USER MOD Set 1.2: A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 154:sc= -0.0759 (180deg=-0.379) USER MOD Single : A 19 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.164) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 25:sc= 0.474 USER MOD Single : A 25 SER OG : rot -13:sc= 0.0169 USER MOD Single : A 34 GLN : amide:sc= 0.227 K(o=0.23,f=-0.65) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= 0.435 K(o=0.43,f=-6.8!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 169:sc= -0.0159 (180deg=-0.162) USER MOD Single : A 49 MET CE :methyl 151:sc= -0.429 (180deg=-1.57!) USER MOD Single : A 51 THR OG1 : rot 78:sc= 0.928 USER MOD Single : A 52 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0321) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0662 USER MOD Single : A 60 ASN : amide:sc= 1.14 K(o=1.1,f=-8.4!) USER MOD Single : A 62 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0904) USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 167:sc= 0 (180deg=-0.313) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -3:sc= -3.91! USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -11.841 1.549 2.983 1.00 0.41 N ATOM 131 CA GLU A 9 -11.048 1.127 4.147 1.00 0.38 C ATOM 132 C GLU A 9 -9.769 0.432 3.694 1.00 0.34 C ATOM 133 O GLU A 9 -8.684 0.712 4.208 1.00 0.43 O ATOM 134 CB GLU A 9 -11.871 0.208 5.057 1.00 0.42 C ATOM 135 CG GLU A 9 -13.045 0.917 5.723 1.00 0.62 C ATOM 136 CD GLU A 9 -13.911 -0.020 6.536 1.00 1.46 C ATOM 137 OE1 GLU A 9 -13.361 -0.782 7.352 1.00 2.19 O ATOM 138 OE2 GLU A 9 -15.147 0.026 6.376 1.00 2.23 O ATOM 0 HA GLU A 9 -10.774 2.014 4.719 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -12.247 -0.631 4.471 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -11.221 -0.207 5.827 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -12.666 1.708 6.370 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.655 1.397 4.958 1.00 0.62 H new ATOM 145 N LEU A 10 -9.905 -0.431 2.682 1.00 0.28 N ATOM 146 CA LEU A 10 -8.760 -1.113 2.069 1.00 0.29 C ATOM 147 C LEU A 10 -7.777 -0.084 1.503 1.00 0.26 C ATOM 148 O LEU A 10 -6.564 -0.287 1.538 1.00 0.30 O ATOM 149 CB LEU A 10 -9.249 -2.071 0.963 1.00 0.35 C ATOM 150 CG LEU A 10 -8.207 -2.497 -0.087 1.00 0.35 C ATOM 151 CD1 LEU A 10 -7.083 -3.298 0.562 1.00 0.60 C ATOM 152 CD2 LEU A 10 -8.874 -3.301 -1.203 1.00 1.01 C ATOM 0 H LEU A 10 -10.804 -0.675 2.267 1.00 0.28 H new ATOM 0 HA LEU A 10 -8.242 -1.699 2.828 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -9.641 -2.970 1.439 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -10.082 -1.596 0.444 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.771 -1.599 -0.525 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -6.358 -3.589 -0.198 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.591 -2.687 1.318 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.496 -4.191 1.030 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -8.124 -3.595 -1.938 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -9.338 -4.193 -0.782 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.636 -2.689 -1.687 1.00 1.01 H new ATOM 164 N VAL A 11 -8.316 1.040 1.021 1.00 0.26 N ATOM 165 CA VAL A 11 -7.496 2.116 0.467 1.00 0.29 C ATOM 166 C VAL A 11 -6.771 2.897 1.580 1.00 0.29 C ATOM 167 O VAL A 11 -5.548 2.992 1.545 1.00 0.37 O ATOM 168 CB VAL A 11 -8.334 3.064 -0.439 1.00 0.36 C ATOM 169 CG1 VAL A 11 -7.624 4.399 -0.675 1.00 0.43 C ATOM 170 CG2 VAL A 11 -8.644 2.384 -1.773 1.00 0.49 C ATOM 0 H VAL A 11 -9.319 1.226 1.004 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.734 1.656 -0.162 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.269 3.276 0.080 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.242 5.032 -1.312 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.459 4.897 0.280 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -6.665 4.220 -1.162 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -9.231 3.058 -2.397 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -7.712 2.138 -2.281 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.211 1.471 -1.593 1.00 0.49 H new ATOM 180 N LYS A 12 -7.503 3.394 2.599 1.00 0.26 N ATOM 181 CA LYS A 12 -6.868 4.118 3.737 1.00 0.30 C ATOM 182 C LYS A 12 -5.735 3.289 4.338 1.00 0.27 C ATOM 183 O LYS A 12 -4.651 3.801 4.635 1.00 0.32 O ATOM 184 CB LYS A 12 -7.897 4.432 4.849 1.00 0.38 C ATOM 185 CG LYS A 12 -8.518 5.817 4.744 1.00 1.15 C ATOM 186 CD LYS A 12 -9.452 5.888 3.554 1.00 2.01 C ATOM 187 CE LYS A 12 -9.605 7.307 3.013 1.00 2.92 C ATOM 188 NZ LYS A 12 -10.838 7.970 3.519 1.00 3.46 N ATOM 0 H LYS A 12 -8.518 3.313 2.664 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.472 5.054 3.342 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -8.691 3.686 4.817 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -7.409 4.336 5.819 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -9.065 6.047 5.658 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -7.734 6.567 4.644 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -9.076 5.240 2.762 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -10.431 5.505 3.842 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -8.734 7.898 3.296 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -9.630 7.278 1.924 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -10.901 8.931 3.126 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -11.672 7.421 3.228 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -10.803 8.022 4.557 1.00 3.46 H new ATOM 202 N ALA A 13 -6.011 2.001 4.482 1.00 0.25 N ATOM 203 CA ALA A 13 -5.040 1.033 4.999 1.00 0.26 C ATOM 204 C ALA A 13 -3.823 0.916 4.068 1.00 0.22 C ATOM 205 O ALA A 13 -2.686 1.038 4.517 1.00 0.22 O ATOM 206 CB ALA A 13 -5.702 -0.328 5.191 1.00 0.30 C ATOM 0 H ALA A 13 -6.915 1.592 4.245 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.686 1.390 5.966 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -4.970 -1.038 5.575 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.525 -0.236 5.900 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.085 -0.684 4.235 1.00 0.30 H new ATOM 212 N PHE A 14 -4.086 0.720 2.767 1.00 0.21 N ATOM 213 CA PHE A 14 -3.032 0.614 1.736 1.00 0.19 C ATOM 214 C PHE A 14 -2.059 1.800 1.801 1.00 0.17 C ATOM 215 O PHE A 14 -0.865 1.624 2.059 1.00 0.21 O ATOM 216 CB PHE A 14 -3.672 0.553 0.342 1.00 0.19 C ATOM 217 CG PHE A 14 -2.726 0.103 -0.741 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.498 -1.244 -0.967 1.00 1.22 C ATOM 219 CD2 PHE A 14 -2.062 1.031 -1.526 1.00 1.16 C ATOM 220 CE1 PHE A 14 -1.635 -1.655 -1.959 1.00 1.21 C ATOM 221 CE2 PHE A 14 -1.190 0.622 -2.518 1.00 1.17 C ATOM 222 CZ PHE A 14 -0.979 -0.723 -2.730 1.00 0.16 C ATOM 0 H PHE A 14 -5.032 0.630 2.396 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.469 -0.299 1.927 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.524 -0.126 0.373 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -4.060 1.539 0.087 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.002 -1.980 -0.359 1.00 1.22 H new ATOM 0 HD2 PHE A 14 -2.227 2.086 -1.361 1.00 1.16 H new ATOM 0 HE1 PHE A 14 -1.473 -2.709 -2.132 1.00 1.21 H new ATOM 0 HE2 PHE A 14 -0.676 1.354 -3.124 1.00 1.17 H new ATOM 0 HZ PHE A 14 -0.297 -1.046 -3.503 1.00 0.16 H new ATOM 232 N LYS A 15 -2.602 3.009 1.609 1.00 0.17 N ATOM 233 CA LYS A 15 -1.825 4.261 1.675 1.00 0.17 C ATOM 234 C LYS A 15 -0.973 4.339 2.955 1.00 0.14 C ATOM 235 O LYS A 15 0.203 4.692 2.904 1.00 0.14 O ATOM 236 CB LYS A 15 -2.765 5.484 1.626 1.00 0.25 C ATOM 237 CG LYS A 15 -3.858 5.413 0.561 1.00 0.64 C ATOM 238 CD LYS A 15 -3.341 5.784 -0.824 1.00 0.58 C ATOM 239 CE LYS A 15 -4.080 6.984 -1.425 1.00 0.82 C ATOM 240 NZ LYS A 15 -4.050 8.183 -0.538 1.00 0.93 N ATOM 0 H LYS A 15 -3.591 3.151 1.404 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.159 4.268 0.812 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.236 5.601 2.602 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -2.166 6.378 1.452 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -4.271 4.405 0.534 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -4.672 6.084 0.834 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -2.277 6.011 -0.762 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -3.446 4.927 -1.489 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -3.632 7.237 -2.386 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -5.116 6.707 -1.619 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -4.147 9.043 -1.114 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -4.835 8.131 0.142 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -3.147 8.211 -0.023 1.00 0.93 H new ATOM 254 N ALA A 16 -1.584 3.989 4.094 1.00 0.15 N ATOM 255 CA ALA A 16 -0.903 4.007 5.398 1.00 0.16 C ATOM 256 C ALA A 16 0.286 3.038 5.444 1.00 0.15 C ATOM 257 O ALA A 16 1.379 3.422 5.858 1.00 0.18 O ATOM 258 CB ALA A 16 -1.896 3.692 6.518 1.00 0.20 C ATOM 0 H ALA A 16 -2.557 3.687 4.140 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.505 5.011 5.545 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.379 3.708 7.478 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.690 4.438 6.521 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.327 2.704 6.355 1.00 0.20 H new ATOM 264 N LEU A 17 0.076 1.787 4.997 1.00 0.15 N ATOM 265 CA LEU A 17 1.138 0.761 4.986 1.00 0.17 C ATOM 266 C LEU A 17 2.383 1.242 4.232 1.00 0.15 C ATOM 267 O LEU A 17 3.511 1.049 4.688 1.00 0.19 O ATOM 268 CB LEU A 17 0.632 -0.541 4.341 1.00 0.21 C ATOM 269 CG LEU A 17 -0.474 -1.284 5.101 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.565 -2.726 4.623 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.254 -1.230 6.608 1.00 0.33 C ATOM 0 H LEU A 17 -0.821 1.460 4.638 1.00 0.15 H new ATOM 0 HA LEU A 17 1.409 0.574 6.025 1.00 0.17 H new ATOM 0 HB2 LEU A 17 0.265 -0.309 3.341 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.479 -1.216 4.221 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.419 -0.782 4.891 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.354 -3.242 5.171 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -0.793 -2.742 3.557 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.386 -3.228 4.798 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -1.057 -1.767 7.112 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.702 -1.693 6.853 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.249 -0.191 6.938 1.00 0.33 H new ATOM 283 N LEU A 18 2.162 1.876 3.079 1.00 0.12 N ATOM 284 CA LEU A 18 3.260 2.413 2.265 1.00 0.12 C ATOM 285 C LEU A 18 3.927 3.603 2.955 1.00 0.13 C ATOM 286 O LEU A 18 5.150 3.656 3.081 1.00 0.15 O ATOM 287 CB LEU A 18 2.749 2.846 0.888 1.00 0.12 C ATOM 288 CG LEU A 18 1.978 1.783 0.108 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.144 2.447 -0.975 1.00 0.22 C ATOM 290 CD2 LEU A 18 2.926 0.743 -0.483 1.00 0.15 C ATOM 0 H LEU A 18 1.234 2.031 2.686 1.00 0.12 H new ATOM 0 HA LEU A 18 3.997 1.619 2.144 1.00 0.12 H new ATOM 0 HB2 LEU A 18 2.105 3.716 1.016 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.601 3.166 0.288 1.00 0.12 H new ATOM 0 HG LEU A 18 1.309 1.260 0.791 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.595 1.686 -1.530 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.439 3.141 -0.517 1.00 0.22 H new ATOM 0 HD13 LEU A 18 1.799 2.991 -1.656 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.351 -0.002 -1.033 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.627 1.232 -1.159 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.477 0.255 0.321 1.00 0.15 H new ATOM 302 N LYS A 19 3.109 4.553 3.417 1.00 0.17 N ATOM 303 CA LYS A 19 3.604 5.771 4.069 1.00 0.21 C ATOM 304 C LYS A 19 4.360 5.480 5.383 1.00 0.24 C ATOM 305 O LYS A 19 5.136 6.318 5.845 1.00 0.32 O ATOM 306 CB LYS A 19 2.441 6.746 4.302 1.00 0.23 C ATOM 307 CG LYS A 19 1.856 7.297 2.998 1.00 0.25 C ATOM 308 CD LYS A 19 0.596 8.127 3.237 1.00 0.38 C ATOM 309 CE LYS A 19 0.908 9.513 3.808 1.00 0.80 C ATOM 310 NZ LYS A 19 0.792 9.558 5.290 1.00 1.39 N ATOM 0 H LYS A 19 2.092 4.502 3.351 1.00 0.17 H new ATOM 0 HA LYS A 19 4.330 6.231 3.399 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.655 6.239 4.862 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.787 7.576 4.919 1.00 0.23 H new ATOM 0 HG2 LYS A 19 2.604 7.911 2.497 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.622 6.469 2.328 1.00 0.25 H new ATOM 0 HD2 LYS A 19 0.054 8.238 2.298 1.00 0.38 H new ATOM 0 HD3 LYS A 19 -0.062 7.594 3.924 1.00 0.38 H new ATOM 0 HE2 LYS A 19 1.917 9.803 3.517 1.00 0.80 H new ATOM 0 HE3 LYS A 19 0.228 10.244 3.371 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 1.428 10.290 5.666 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 -0.189 9.782 5.555 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 1.056 8.634 5.687 1.00 1.39 H new ATOM 324 N GLU A 20 4.185 4.271 5.940 1.00 0.26 N ATOM 325 CA GLU A 20 4.922 3.849 7.144 1.00 0.30 C ATOM 326 C GLU A 20 6.390 3.513 6.810 1.00 0.27 C ATOM 327 O GLU A 20 7.241 3.499 7.702 1.00 0.30 O ATOM 328 CB GLU A 20 4.258 2.618 7.789 1.00 0.39 C ATOM 329 CG GLU A 20 2.994 2.933 8.595 1.00 0.48 C ATOM 330 CD GLU A 20 2.903 2.173 9.906 1.00 1.05 C ATOM 331 OE1 GLU A 20 3.521 1.097 10.021 1.00 1.75 O ATOM 332 OE2 GLU A 20 2.201 2.645 10.817 1.00 1.76 O ATOM 0 H GLU A 20 3.541 3.569 5.577 1.00 0.26 H new ATOM 0 HA GLU A 20 4.899 4.683 7.846 1.00 0.30 H new ATOM 0 HB2 GLU A 20 4.006 1.903 7.005 1.00 0.39 H new ATOM 0 HB3 GLU A 20 4.981 2.132 8.444 1.00 0.39 H new ATOM 0 HG2 GLU A 20 2.963 4.003 8.802 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.119 2.700 7.988 1.00 0.48 H new ATOM 339 N GLU A 21 6.659 3.197 5.532 1.00 0.24 N ATOM 340 CA GLU A 21 8.005 2.834 5.057 1.00 0.26 C ATOM 341 C GLU A 21 8.466 1.525 5.716 1.00 0.28 C ATOM 342 O GLU A 21 9.385 1.513 6.540 1.00 0.42 O ATOM 343 CB GLU A 21 9.010 3.977 5.316 1.00 0.28 C ATOM 344 CG GLU A 21 8.532 5.343 4.813 1.00 0.33 C ATOM 345 CD GLU A 21 9.257 6.513 5.449 1.00 0.44 C ATOM 346 OE1 GLU A 21 9.837 6.339 6.539 1.00 1.19 O ATOM 347 OE2 GLU A 21 9.206 7.620 4.880 1.00 1.17 O ATOM 0 H GLU A 21 5.950 3.186 4.799 1.00 0.24 H new ATOM 0 HA GLU A 21 7.961 2.676 3.979 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.205 4.042 6.386 1.00 0.28 H new ATOM 0 HB3 GLU A 21 9.957 3.733 4.834 1.00 0.28 H new ATOM 0 HG2 GLU A 21 8.664 5.389 3.732 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.464 5.439 5.008 1.00 0.33 H new ATOM 354 N LYS A 22 7.778 0.434 5.363 1.00 0.24 N ATOM 355 CA LYS A 22 8.005 -0.884 5.966 1.00 0.27 C ATOM 356 C LYS A 22 8.182 -1.979 4.903 1.00 0.33 C ATOM 357 O LYS A 22 9.143 -2.749 4.942 1.00 0.74 O ATOM 358 CB LYS A 22 6.808 -1.200 6.886 1.00 0.37 C ATOM 359 CG LYS A 22 6.623 -2.669 7.256 1.00 0.95 C ATOM 360 CD LYS A 22 7.715 -3.177 8.188 1.00 1.24 C ATOM 361 CE LYS A 22 7.617 -4.689 8.377 1.00 1.69 C ATOM 362 NZ LYS A 22 8.655 -5.421 7.602 1.00 2.44 N ATOM 0 H LYS A 22 7.048 0.440 4.651 1.00 0.24 H new ATOM 0 HA LYS A 22 8.931 -0.862 6.541 1.00 0.27 H new ATOM 0 HB2 LYS A 22 6.919 -0.625 7.805 1.00 0.37 H new ATOM 0 HB3 LYS A 22 5.898 -0.850 6.399 1.00 0.37 H new ATOM 0 HG2 LYS A 22 5.652 -2.801 7.733 1.00 0.95 H new ATOM 0 HG3 LYS A 22 6.616 -3.271 6.347 1.00 0.95 H new ATOM 0 HD2 LYS A 22 8.693 -2.921 7.781 1.00 1.24 H new ATOM 0 HD3 LYS A 22 7.632 -2.680 9.155 1.00 1.24 H new ATOM 0 HE2 LYS A 22 7.720 -4.929 9.435 1.00 1.69 H new ATOM 0 HE3 LYS A 22 6.628 -5.029 8.068 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 8.550 -6.443 7.761 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 8.542 -5.214 6.589 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 9.600 -5.117 7.914 1.00 2.44 H new ATOM 376 N PHE A 23 7.211 -2.071 3.997 1.00 0.25 N ATOM 377 CA PHE A 23 7.169 -3.123 2.968 1.00 0.25 C ATOM 378 C PHE A 23 8.023 -2.784 1.755 1.00 0.23 C ATOM 379 O PHE A 23 7.939 -1.684 1.223 1.00 0.30 O ATOM 380 CB PHE A 23 5.719 -3.327 2.541 1.00 0.36 C ATOM 381 CG PHE A 23 4.821 -3.587 3.725 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.827 -4.829 4.340 1.00 1.25 C ATOM 383 CD2 PHE A 23 4.079 -2.566 4.301 1.00 1.22 C ATOM 384 CE1 PHE A 23 4.052 -5.072 5.456 1.00 1.27 C ATOM 385 CE2 PHE A 23 3.304 -2.807 5.420 1.00 1.21 C ATOM 386 CZ PHE A 23 3.290 -4.061 5.995 1.00 0.35 C ATOM 0 H PHE A 23 6.427 -1.420 3.950 1.00 0.25 H new ATOM 0 HA PHE A 23 7.579 -4.037 3.398 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.369 -2.444 2.006 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.658 -4.165 1.847 1.00 0.36 H new ATOM 0 HD1 PHE A 23 5.447 -5.618 3.940 1.00 1.25 H new ATOM 0 HD2 PHE A 23 4.107 -1.575 3.872 1.00 1.22 H new ATOM 0 HE1 PHE A 23 4.044 -6.054 5.905 1.00 1.27 H new ATOM 0 HE2 PHE A 23 2.709 -2.012 5.845 1.00 1.21 H new ATOM 0 HZ PHE A 23 2.682 -4.249 6.867 1.00 0.35 H new ATOM 396 N SER A 24 8.802 -3.761 1.293 1.00 0.22 N ATOM 397 CA SER A 24 9.681 -3.584 0.130 1.00 0.27 C ATOM 398 C SER A 24 9.095 -4.208 -1.140 1.00 0.26 C ATOM 399 O SER A 24 9.434 -3.788 -2.246 1.00 0.44 O ATOM 400 CB SER A 24 11.082 -4.161 0.422 1.00 0.37 C ATOM 401 OG SER A 24 11.021 -5.348 1.203 1.00 1.04 O ATOM 0 H SER A 24 8.844 -4.692 1.708 1.00 0.22 H new ATOM 0 HA SER A 24 9.768 -2.513 -0.051 1.00 0.27 H new ATOM 0 HB2 SER A 24 11.589 -4.373 -0.519 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.679 -3.414 0.945 1.00 0.37 H new ATOM 0 HG SER A 24 10.153 -5.783 1.070 1.00 1.04 H new ATOM 407 N SER A 25 8.224 -5.202 -0.980 1.00 0.21 N ATOM 408 CA SER A 25 7.588 -5.866 -2.122 1.00 0.22 C ATOM 409 C SER A 25 6.068 -5.918 -1.946 1.00 0.20 C ATOM 410 O SER A 25 5.539 -5.660 -0.860 1.00 0.24 O ATOM 411 CB SER A 25 8.169 -7.281 -2.323 1.00 0.31 C ATOM 412 OG SER A 25 8.400 -7.942 -1.089 1.00 0.43 O ATOM 0 H SER A 25 7.941 -5.568 -0.071 1.00 0.21 H new ATOM 0 HA SER A 25 7.802 -5.282 -3.017 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.482 -7.872 -2.928 1.00 0.31 H new ATOM 0 HB3 SER A 25 9.104 -7.213 -2.878 1.00 0.31 H new ATOM 0 HG SER A 25 8.333 -7.297 -0.355 1.00 0.43 H new ATOM 418 N GLN A 26 5.377 -6.233 -3.043 1.00 0.22 N ATOM 419 CA GLN A 26 3.910 -6.323 -3.071 1.00 0.23 C ATOM 420 C GLN A 26 3.392 -7.413 -2.120 1.00 0.27 C ATOM 421 O GLN A 26 2.662 -7.120 -1.178 1.00 0.44 O ATOM 422 CB GLN A 26 3.446 -6.608 -4.506 1.00 0.33 C ATOM 423 CG GLN A 26 4.238 -5.852 -5.574 1.00 0.48 C ATOM 424 CD GLN A 26 3.668 -6.022 -6.973 1.00 0.76 C ATOM 425 OE1 GLN A 26 3.088 -7.058 -7.293 1.00 1.53 O ATOM 426 NE2 GLN A 26 3.837 -5.012 -7.815 1.00 0.81 N ATOM 0 H GLN A 26 5.817 -6.434 -3.941 1.00 0.22 H new ATOM 0 HA GLN A 26 3.501 -5.371 -2.732 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.526 -7.678 -4.698 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.392 -6.346 -4.596 1.00 0.33 H new ATOM 0 HG2 GLN A 26 4.255 -4.792 -5.322 1.00 0.48 H new ATOM 0 HG3 GLN A 26 5.271 -6.199 -5.565 1.00 0.48 H new ATOM 0 HE21 GLN A 26 4.324 -4.169 -7.510 1.00 0.81 H new ATOM 0 HE22 GLN A 26 3.480 -5.077 -8.768 1.00 0.81 H new ATOM 435 N GLY A 27 3.832 -8.652 -2.353 1.00 0.23 N ATOM 436 CA GLY A 27 3.429 -9.819 -1.540 1.00 0.25 C ATOM 437 C GLY A 27 3.347 -9.572 -0.030 1.00 0.23 C ATOM 438 O GLY A 27 2.440 -10.080 0.638 1.00 0.30 O ATOM 0 H GLY A 27 4.478 -8.882 -3.108 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.455 -10.164 -1.888 1.00 0.25 H new ATOM 0 HA3 GLY A 27 4.137 -10.628 -1.721 1.00 0.25 H new ATOM 442 N GLU A 28 4.286 -8.784 0.506 1.00 0.22 N ATOM 443 CA GLU A 28 4.312 -8.463 1.939 1.00 0.25 C ATOM 444 C GLU A 28 3.098 -7.619 2.367 1.00 0.20 C ATOM 445 O GLU A 28 2.457 -7.916 3.375 1.00 0.24 O ATOM 446 CB GLU A 28 5.610 -7.723 2.293 1.00 0.34 C ATOM 447 CG GLU A 28 6.875 -8.410 1.792 1.00 0.96 C ATOM 448 CD GLU A 28 8.132 -7.651 2.162 1.00 1.05 C ATOM 449 OE1 GLU A 28 8.481 -6.697 1.440 1.00 1.59 O ATOM 450 OE2 GLU A 28 8.742 -7.973 3.199 1.00 1.62 O ATOM 0 H GLU A 28 5.040 -8.356 -0.032 1.00 0.22 H new ATOM 0 HA GLU A 28 4.267 -9.407 2.482 1.00 0.25 H new ATOM 0 HB2 GLU A 28 5.567 -6.717 1.877 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.671 -7.617 3.376 1.00 0.34 H new ATOM 0 HG2 GLU A 28 6.927 -9.417 2.207 1.00 0.96 H new ATOM 0 HG3 GLU A 28 6.823 -8.514 0.708 1.00 0.96 H new ATOM 457 N ILE A 29 2.793 -6.558 1.606 1.00 0.17 N ATOM 458 CA ILE A 29 1.646 -5.683 1.915 1.00 0.15 C ATOM 459 C ILE A 29 0.305 -6.374 1.578 1.00 0.14 C ATOM 460 O ILE A 29 -0.738 -6.022 2.139 1.00 0.16 O ATOM 461 CB ILE A 29 1.780 -4.260 1.258 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.453 -3.701 0.726 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.829 -4.235 0.150 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.596 -2.302 0.151 1.00 0.16 C ATOM 0 H ILE A 29 3.319 -6.284 0.776 1.00 0.17 H new ATOM 0 HA ILE A 29 1.652 -5.510 2.991 1.00 0.15 H new ATOM 0 HB ILE A 29 2.105 -3.610 2.070 1.00 0.16 H new ATOM 0 HG12 ILE A 29 0.065 -4.368 -0.044 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.280 -3.685 1.533 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.886 -3.233 -0.274 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.800 -4.511 0.562 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.551 -4.944 -0.630 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.373 -1.956 -0.210 1.00 0.16 H new ATOM 0 HD12 ILE A 29 0.957 -1.625 0.926 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.306 -2.319 -0.675 1.00 0.16 H new ATOM 476 N VAL A 30 0.357 -7.426 0.743 1.00 0.14 N ATOM 477 CA VAL A 30 -0.824 -8.249 0.445 1.00 0.16 C ATOM 478 C VAL A 30 -1.254 -8.990 1.720 1.00 0.17 C ATOM 479 O VAL A 30 -2.402 -8.883 2.169 1.00 0.24 O ATOM 480 CB VAL A 30 -0.543 -9.292 -0.679 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.797 -10.078 -1.017 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.007 -8.630 -1.942 1.00 0.23 C ATOM 0 H VAL A 30 1.206 -7.725 0.263 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.614 -7.585 0.095 1.00 0.16 H new ATOM 0 HB VAL A 30 0.217 -9.972 -0.295 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.574 -10.799 -1.804 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -2.146 -10.606 -0.129 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.573 -9.394 -1.361 1.00 0.29 H new ATOM 0 HG21 VAL A 30 0.176 -9.390 -2.701 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -0.738 -7.913 -2.315 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.925 -8.113 -1.714 1.00 0.23 H new ATOM 492 N ALA A 31 -0.286 -9.678 2.336 1.00 0.17 N ATOM 493 CA ALA A 31 -0.512 -10.403 3.589 1.00 0.21 C ATOM 494 C ALA A 31 -0.825 -9.442 4.745 1.00 0.21 C ATOM 495 O ALA A 31 -1.564 -9.789 5.665 1.00 0.26 O ATOM 496 CB ALA A 31 0.697 -11.265 3.932 1.00 0.25 C ATOM 0 H ALA A 31 0.668 -9.747 1.983 1.00 0.17 H new ATOM 0 HA ALA A 31 -1.378 -11.049 3.446 1.00 0.21 H new ATOM 0 HB1 ALA A 31 0.512 -11.796 4.866 1.00 0.25 H new ATOM 0 HB2 ALA A 31 0.869 -11.985 3.132 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.576 -10.631 4.044 1.00 0.25 H new ATOM 502 N ALA A 32 -0.268 -8.227 4.679 1.00 0.18 N ATOM 503 CA ALA A 32 -0.493 -7.206 5.709 1.00 0.20 C ATOM 504 C ALA A 32 -1.967 -6.791 5.782 1.00 0.18 C ATOM 505 O ALA A 32 -2.566 -6.790 6.859 1.00 0.24 O ATOM 506 CB ALA A 32 0.391 -5.988 5.463 1.00 0.21 C ATOM 0 H ALA A 32 0.344 -7.926 3.920 1.00 0.18 H new ATOM 0 HA ALA A 32 -0.224 -7.646 6.669 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.208 -5.243 6.238 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.439 -6.288 5.488 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.159 -5.561 4.487 1.00 0.21 H new ATOM 512 N LEU A 33 -2.562 -6.464 4.625 1.00 0.15 N ATOM 513 CA LEU A 33 -3.979 -6.074 4.582 1.00 0.15 C ATOM 514 C LEU A 33 -4.896 -7.292 4.827 1.00 0.17 C ATOM 515 O LEU A 33 -5.987 -7.155 5.386 1.00 0.21 O ATOM 516 CB LEU A 33 -4.326 -5.344 3.271 1.00 0.21 C ATOM 517 CG LEU A 33 -3.560 -4.022 3.042 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.712 -3.528 1.611 1.00 0.47 C ATOM 519 CD2 LEU A 33 -4.034 -2.948 4.009 1.00 0.37 C ATOM 0 H LEU A 33 -2.092 -6.461 3.719 1.00 0.15 H new ATOM 0 HA LEU A 33 -4.155 -5.366 5.392 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -4.125 -6.014 2.435 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.396 -5.134 3.261 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.505 -4.226 3.224 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -3.160 -2.596 1.487 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -3.319 -4.277 0.924 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.767 -3.356 1.395 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.481 -2.026 3.829 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -5.098 -2.767 3.859 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -3.863 -3.280 5.033 1.00 0.37 H new ATOM 531 N GLN A 34 -4.403 -8.500 4.536 1.00 0.20 N ATOM 532 CA GLN A 34 -5.160 -9.723 4.839 1.00 0.26 C ATOM 533 C GLN A 34 -5.327 -9.892 6.360 1.00 0.29 C ATOM 534 O GLN A 34 -6.410 -10.230 6.838 1.00 0.38 O ATOM 535 CB GLN A 34 -4.477 -10.958 4.238 1.00 0.29 C ATOM 536 CG GLN A 34 -4.767 -11.158 2.750 1.00 0.33 C ATOM 537 CD GLN A 34 -3.867 -12.203 2.103 1.00 0.58 C ATOM 538 OE1 GLN A 34 -3.147 -12.930 2.791 1.00 1.12 O ATOM 539 NE2 GLN A 34 -3.907 -12.292 0.781 1.00 0.58 N ATOM 0 H GLN A 34 -3.496 -8.659 4.097 1.00 0.20 H new ATOM 0 HA GLN A 34 -6.147 -9.627 4.387 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.400 -10.872 4.381 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -4.801 -11.844 4.785 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -5.808 -11.456 2.625 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.643 -10.208 2.230 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -4.516 -11.672 0.246 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -3.329 -12.980 0.298 1.00 0.58 H new ATOM 548 N GLU A 35 -4.260 -9.594 7.111 1.00 0.28 N ATOM 549 CA GLU A 35 -4.286 -9.658 8.577 1.00 0.34 C ATOM 550 C GLU A 35 -5.079 -8.480 9.178 1.00 0.34 C ATOM 551 O GLU A 35 -5.629 -8.593 10.276 1.00 0.45 O ATOM 552 CB GLU A 35 -2.852 -9.664 9.131 1.00 0.37 C ATOM 553 CG GLU A 35 -2.056 -10.918 8.779 1.00 0.65 C ATOM 554 CD GLU A 35 -2.571 -12.158 9.482 1.00 1.20 C ATOM 555 OE1 GLU A 35 -2.900 -12.071 10.681 1.00 1.78 O ATOM 556 OE2 GLU A 35 -2.680 -13.212 8.823 1.00 1.94 O ATOM 0 H GLU A 35 -3.362 -9.304 6.724 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.788 -10.582 8.863 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -2.322 -8.791 8.750 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.892 -9.564 10.216 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -2.093 -11.075 7.701 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -1.010 -10.765 9.043 1.00 0.65 H new ATOM 563 N GLN A 36 -5.122 -7.353 8.453 1.00 0.26 N ATOM 564 CA GLN A 36 -5.864 -6.161 8.881 1.00 0.28 C ATOM 565 C GLN A 36 -7.373 -6.435 8.930 1.00 0.30 C ATOM 566 O GLN A 36 -8.006 -6.299 9.980 1.00 0.39 O ATOM 567 CB GLN A 36 -5.566 -4.998 7.924 1.00 0.26 C ATOM 568 CG GLN A 36 -4.179 -4.384 8.120 1.00 0.31 C ATOM 569 CD GLN A 36 -4.215 -3.057 8.859 1.00 0.49 C ATOM 570 OE1 GLN A 36 -4.469 -3.012 10.060 1.00 1.42 O ATOM 571 NE2 GLN A 36 -3.987 -1.969 8.137 1.00 0.65 N ATOM 0 H GLN A 36 -4.645 -7.243 7.558 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.541 -5.895 9.887 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.656 -5.352 6.897 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -6.320 -4.223 8.061 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.553 -5.084 8.673 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.711 -4.238 7.146 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -3.780 -2.052 7.142 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -4.019 -1.049 8.577 1.00 0.65 H new ATOM 580 N GLY A 37 -7.942 -6.822 7.787 1.00 0.28 N ATOM 581 CA GLY A 37 -9.364 -7.133 7.725 1.00 0.33 C ATOM 582 C GLY A 37 -9.925 -7.101 6.311 1.00 0.34 C ATOM 583 O GLY A 37 -11.075 -6.707 6.108 1.00 0.46 O ATOM 0 H GLY A 37 -7.444 -6.926 6.903 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.532 -8.121 8.153 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.912 -6.421 8.342 1.00 0.33 H new ATOM 587 N PHE A 38 -9.114 -7.516 5.331 1.00 0.30 N ATOM 588 CA PHE A 38 -9.538 -7.546 3.923 1.00 0.34 C ATOM 589 C PHE A 38 -9.179 -8.898 3.305 1.00 0.45 C ATOM 590 O PHE A 38 -8.003 -9.215 3.124 1.00 0.83 O ATOM 591 CB PHE A 38 -8.886 -6.399 3.143 1.00 0.31 C ATOM 592 CG PHE A 38 -8.932 -5.077 3.862 1.00 0.26 C ATOM 593 CD1 PHE A 38 -10.032 -4.250 3.739 1.00 1.19 C ATOM 594 CD2 PHE A 38 -7.885 -4.672 4.683 1.00 1.24 C ATOM 595 CE1 PHE A 38 -10.083 -3.041 4.401 1.00 1.19 C ATOM 596 CE2 PHE A 38 -7.932 -3.467 5.347 1.00 1.26 C ATOM 597 CZ PHE A 38 -9.030 -2.650 5.206 1.00 0.29 C ATOM 0 H PHE A 38 -8.158 -7.837 5.486 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.619 -7.415 3.873 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.847 -6.655 2.938 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -9.385 -6.296 2.179 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.861 -4.554 3.117 1.00 1.19 H new ATOM 0 HD2 PHE A 38 -7.023 -5.312 4.801 1.00 1.24 H new ATOM 0 HE1 PHE A 38 -10.945 -2.400 4.290 1.00 1.19 H new ATOM 0 HE2 PHE A 38 -7.109 -3.164 5.977 1.00 1.26 H new ATOM 0 HZ PHE A 38 -9.069 -1.703 5.724 1.00 0.29 H new ATOM 607 N ASP A 39 -10.201 -9.715 3.027 1.00 0.46 N ATOM 608 CA ASP A 39 -10.005 -11.086 2.517 1.00 0.58 C ATOM 609 C ASP A 39 -10.039 -11.178 0.989 1.00 0.69 C ATOM 610 O ASP A 39 -9.747 -12.232 0.418 1.00 1.55 O ATOM 611 CB ASP A 39 -11.054 -12.034 3.128 1.00 0.72 C ATOM 612 CG ASP A 39 -10.540 -13.449 3.324 1.00 1.53 C ATOM 613 OD1 ASP A 39 -9.489 -13.613 3.972 1.00 2.24 O ATOM 614 OD2 ASP A 39 -11.188 -14.394 2.835 1.00 2.21 O ATOM 0 H ASP A 39 -11.180 -9.453 3.146 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.004 -11.389 2.823 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -11.378 -11.636 4.090 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -11.931 -12.059 2.482 1.00 0.72 H new ATOM 619 N ASN A 40 -10.385 -10.082 0.337 1.00 0.95 N ATOM 620 CA ASN A 40 -10.448 -10.025 -1.129 1.00 1.07 C ATOM 621 C ASN A 40 -9.183 -9.381 -1.708 1.00 0.91 C ATOM 622 O ASN A 40 -9.229 -8.711 -2.744 1.00 1.18 O ATOM 623 CB ASN A 40 -11.706 -9.254 -1.579 1.00 1.35 C ATOM 624 CG ASN A 40 -12.267 -9.772 -2.895 1.00 1.76 C ATOM 625 OD1 ASN A 40 -12.808 -10.877 -2.956 1.00 2.30 O ATOM 626 ND2 ASN A 40 -12.131 -8.991 -3.957 1.00 2.30 N ATOM 0 H ASN A 40 -10.631 -9.206 0.798 1.00 0.95 H new ATOM 0 HA ASN A 40 -10.509 -11.045 -1.510 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -12.471 -9.331 -0.806 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -11.463 -8.197 -1.683 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -12.480 -9.299 -4.865 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -11.677 -8.082 -3.867 1.00 2.30 H new ATOM 633 N ILE A 41 -8.053 -9.589 -1.026 1.00 0.58 N ATOM 634 CA ILE A 41 -6.773 -9.009 -1.428 1.00 0.44 C ATOM 635 C ILE A 41 -5.824 -10.087 -1.947 1.00 0.39 C ATOM 636 O ILE A 41 -5.701 -11.168 -1.366 1.00 0.62 O ATOM 637 CB ILE A 41 -6.121 -8.223 -0.248 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.614 -6.771 -0.249 1.00 0.60 C ATOM 639 CG2 ILE A 41 -4.596 -8.236 -0.300 1.00 0.39 C ATOM 640 CD1 ILE A 41 -8.112 -6.632 -0.369 1.00 1.68 C ATOM 0 H ILE A 41 -8.002 -10.162 -0.184 1.00 0.58 H new ATOM 0 HA ILE A 41 -6.965 -8.306 -2.239 1.00 0.44 H new ATOM 0 HB ILE A 41 -6.423 -8.728 0.670 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -6.287 -6.286 0.671 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -6.143 -6.238 -1.075 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.198 -7.674 0.545 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -4.239 -9.265 -0.252 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.260 -7.778 -1.230 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -8.381 -5.576 -0.362 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -8.446 -7.086 -1.302 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -8.592 -7.134 0.471 1.00 1.68 H new ATOM 652 N ASN A 42 -5.144 -9.751 -3.032 1.00 0.33 N ATOM 653 CA ASN A 42 -4.145 -10.626 -3.658 1.00 0.31 C ATOM 654 C ASN A 42 -3.013 -9.777 -4.256 1.00 0.24 C ATOM 655 O ASN A 42 -3.052 -8.542 -4.187 1.00 0.25 O ATOM 656 CB ASN A 42 -4.789 -11.542 -4.728 1.00 0.40 C ATOM 657 CG ASN A 42 -5.511 -10.797 -5.851 1.00 0.48 C ATOM 658 OD1 ASN A 42 -5.390 -9.581 -5.993 1.00 0.66 O ATOM 659 ND2 ASN A 42 -6.279 -11.523 -6.652 1.00 0.91 N ATOM 0 H ASN A 42 -5.265 -8.859 -3.512 1.00 0.33 H new ATOM 0 HA ASN A 42 -3.724 -11.278 -2.893 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -4.012 -12.169 -5.166 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.498 -12.209 -4.238 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -6.790 -11.075 -7.412 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -6.358 -12.530 -6.508 1.00 0.91 H new ATOM 666 N GLN A 43 -2.018 -10.436 -4.858 1.00 0.24 N ATOM 667 CA GLN A 43 -0.876 -9.740 -5.473 1.00 0.26 C ATOM 668 C GLN A 43 -1.326 -8.742 -6.553 1.00 0.22 C ATOM 669 O GLN A 43 -0.784 -7.640 -6.654 1.00 0.24 O ATOM 670 CB GLN A 43 0.110 -10.757 -6.072 1.00 0.37 C ATOM 671 CG GLN A 43 1.470 -10.158 -6.432 1.00 0.56 C ATOM 672 CD GLN A 43 1.752 -10.177 -7.925 1.00 0.88 C ATOM 673 OE1 GLN A 43 1.391 -9.251 -8.650 1.00 1.66 O ATOM 674 NE2 GLN A 43 2.368 -11.248 -8.395 1.00 1.43 N ATOM 0 H GLN A 43 -1.978 -11.452 -4.934 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.377 -9.174 -4.686 1.00 0.26 H new ATOM 0 HB2 GLN A 43 0.258 -11.569 -5.360 1.00 0.37 H new ATOM 0 HB3 GLN A 43 -0.332 -11.195 -6.967 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.514 -9.130 -6.073 1.00 0.56 H new ATOM 0 HG3 GLN A 43 2.253 -10.711 -5.913 1.00 0.56 H new ATOM 0 HE21 GLN A 43 2.651 -11.994 -7.759 1.00 1.43 H new ATOM 0 HE22 GLN A 43 2.560 -11.329 -9.393 1.00 1.43 H new ATOM 683 N SER A 44 -2.350 -9.120 -7.323 1.00 0.25 N ATOM 684 CA SER A 44 -2.899 -8.270 -8.377 1.00 0.29 C ATOM 685 C SER A 44 -3.529 -6.988 -7.806 1.00 0.28 C ATOM 686 O SER A 44 -3.308 -5.901 -8.331 1.00 0.34 O ATOM 687 CB SER A 44 -3.931 -9.066 -9.185 1.00 0.36 C ATOM 688 OG SER A 44 -3.365 -10.268 -9.703 1.00 0.83 O ATOM 0 H SER A 44 -2.819 -10.021 -7.232 1.00 0.25 H new ATOM 0 HA SER A 44 -2.083 -7.961 -9.030 1.00 0.29 H new ATOM 0 HB2 SER A 44 -4.785 -9.307 -8.552 1.00 0.36 H new ATOM 0 HB3 SER A 44 -4.305 -8.454 -10.006 1.00 0.36 H new ATOM 0 HG SER A 44 -4.045 -10.757 -10.212 1.00 0.83 H new ATOM 694 N LYS A 45 -4.267 -7.118 -6.695 1.00 0.27 N ATOM 695 CA LYS A 45 -4.896 -5.968 -6.019 1.00 0.30 C ATOM 696 C LYS A 45 -3.836 -4.979 -5.498 1.00 0.22 C ATOM 697 O LYS A 45 -4.010 -3.762 -5.577 1.00 0.26 O ATOM 698 CB LYS A 45 -5.777 -6.460 -4.848 1.00 0.39 C ATOM 699 CG LYS A 45 -7.042 -5.641 -4.626 1.00 0.64 C ATOM 700 CD LYS A 45 -8.210 -6.188 -5.436 1.00 1.44 C ATOM 701 CE LYS A 45 -9.484 -5.391 -5.195 1.00 1.92 C ATOM 702 NZ LYS A 45 -9.343 -3.970 -5.611 1.00 2.16 N ATOM 0 H LYS A 45 -4.446 -8.014 -6.241 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.518 -5.447 -6.747 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -6.058 -7.497 -5.031 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.185 -6.447 -3.933 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -7.299 -5.646 -3.567 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -6.859 -4.603 -4.905 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -7.960 -6.163 -6.497 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -8.378 -7.232 -5.172 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -10.307 -5.849 -5.744 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -9.743 -5.434 -4.137 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -10.277 -3.512 -5.606 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -8.711 -3.476 -4.949 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -8.942 -3.927 -6.570 1.00 2.16 H new ATOM 716 N VAL A 46 -2.744 -5.531 -4.970 1.00 0.17 N ATOM 717 CA VAL A 46 -1.624 -4.751 -4.425 1.00 0.15 C ATOM 718 C VAL A 46 -0.801 -4.096 -5.550 1.00 0.15 C ATOM 719 O VAL A 46 -0.432 -2.926 -5.451 1.00 0.20 O ATOM 720 CB VAL A 46 -0.763 -5.662 -3.509 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.592 -5.058 -3.180 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.533 -5.955 -2.221 1.00 0.22 C ATOM 0 H VAL A 46 -2.607 -6.540 -4.906 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.011 -3.931 -3.820 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.569 -6.585 -4.055 1.00 0.18 H new ATOM 0 HG11 VAL A 46 1.148 -5.740 -2.537 1.00 0.23 H new ATOM 0 HG12 VAL A 46 1.150 -4.892 -4.102 1.00 0.23 H new ATOM 0 HG13 VAL A 46 0.451 -4.108 -2.665 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -0.932 -6.595 -1.575 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -1.749 -5.019 -1.705 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.468 -6.460 -2.463 1.00 0.22 H new ATOM 732 N SER A 47 -0.607 -4.821 -6.653 1.00 0.17 N ATOM 733 CA SER A 47 0.088 -4.290 -7.832 1.00 0.21 C ATOM 734 C SER A 47 -0.760 -3.214 -8.526 1.00 0.22 C ATOM 735 O SER A 47 -0.228 -2.214 -9.021 1.00 0.24 O ATOM 736 CB SER A 47 0.400 -5.435 -8.807 1.00 0.29 C ATOM 737 OG SER A 47 1.029 -4.968 -9.993 1.00 1.26 O ATOM 0 H SER A 47 -0.923 -5.785 -6.757 1.00 0.17 H new ATOM 0 HA SER A 47 1.022 -3.829 -7.510 1.00 0.21 H new ATOM 0 HB2 SER A 47 1.046 -6.163 -8.316 1.00 0.29 H new ATOM 0 HB3 SER A 47 -0.524 -5.952 -9.066 1.00 0.29 H new ATOM 0 HG SER A 47 1.212 -5.726 -10.586 1.00 1.26 H new ATOM 743 N ARG A 48 -2.084 -3.415 -8.538 1.00 0.23 N ATOM 744 CA ARG A 48 -3.011 -2.457 -9.151 1.00 0.26 C ATOM 745 C ARG A 48 -3.019 -1.136 -8.381 1.00 0.20 C ATOM 746 O ARG A 48 -2.868 -0.069 -8.975 1.00 0.22 O ATOM 747 CB ARG A 48 -4.434 -3.034 -9.231 1.00 0.32 C ATOM 748 CG ARG A 48 -4.666 -3.901 -10.464 1.00 0.41 C ATOM 749 CD ARG A 48 -6.138 -4.239 -10.656 1.00 1.03 C ATOM 750 NE ARG A 48 -6.963 -3.033 -10.826 1.00 1.58 N ATOM 751 CZ ARG A 48 -8.075 -2.972 -11.560 1.00 2.32 C ATOM 752 NH1 ARG A 48 -8.514 -4.049 -12.204 1.00 2.75 N ATOM 753 NH2 ARG A 48 -8.745 -1.833 -11.640 1.00 3.20 N ATOM 0 H ARG A 48 -2.537 -4.233 -8.130 1.00 0.23 H new ATOM 0 HA ARG A 48 -2.662 -2.265 -10.166 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.629 -3.627 -8.337 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -5.152 -2.214 -9.232 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -4.295 -3.381 -11.347 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -4.092 -4.823 -10.372 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -6.251 -4.882 -11.529 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -6.495 -4.804 -9.795 1.00 1.03 H new ATOM 0 HE ARG A 48 -6.663 -2.183 -10.349 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -8.000 -4.927 -12.138 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -9.365 -3.997 -12.764 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -8.410 -1.008 -11.142 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -9.596 -1.780 -12.200 1.00 3.20 H new ATOM 767 N MET A 49 -3.143 -1.219 -7.052 1.00 0.17 N ATOM 768 CA MET A 49 -3.124 -0.026 -6.196 1.00 0.16 C ATOM 769 C MET A 49 -1.753 0.670 -6.232 1.00 0.13 C ATOM 770 O MET A 49 -1.682 1.895 -6.192 1.00 0.14 O ATOM 771 CB MET A 49 -3.504 -0.387 -4.754 1.00 0.18 C ATOM 772 CG MET A 49 -5.008 -0.504 -4.532 1.00 0.27 C ATOM 773 SD MET A 49 -5.441 -0.810 -2.807 1.00 1.49 S ATOM 774 CE MET A 49 -5.185 -2.582 -2.704 1.00 2.00 C ATOM 0 H MET A 49 -3.257 -2.097 -6.546 1.00 0.17 H new ATOM 0 HA MET A 49 -3.864 0.672 -6.587 1.00 0.16 H new ATOM 0 HB2 MET A 49 -3.031 -1.332 -4.488 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.103 0.371 -4.081 1.00 0.18 H new ATOM 0 HG2 MET A 49 -5.492 0.414 -4.866 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.399 -1.313 -5.149 1.00 0.27 H new ATOM 0 HE1 MET A 49 -4.903 -2.850 -1.686 1.00 2.00 H new ATOM 0 HE2 MET A 49 -6.106 -3.099 -2.974 1.00 2.00 H new ATOM 0 HE3 MET A 49 -4.390 -2.875 -3.390 1.00 2.00 H new ATOM 784 N LEU A 50 -0.669 -0.116 -6.357 1.00 0.13 N ATOM 785 CA LEU A 50 0.689 0.442 -6.461 1.00 0.14 C ATOM 786 C LEU A 50 0.844 1.300 -7.724 1.00 0.17 C ATOM 787 O LEU A 50 1.325 2.434 -7.662 1.00 0.21 O ATOM 788 CB LEU A 50 1.753 -0.674 -6.449 1.00 0.18 C ATOM 789 CG LEU A 50 2.222 -1.090 -5.054 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.826 -2.486 -5.070 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.214 -0.085 -4.496 1.00 0.32 C ATOM 0 H LEU A 50 -0.707 -1.135 -6.388 1.00 0.13 H new ATOM 0 HA LEU A 50 0.843 1.078 -5.590 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.349 -1.549 -6.958 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.617 -0.341 -7.024 1.00 0.18 H new ATOM 0 HG LEU A 50 1.349 -1.109 -4.402 1.00 0.19 H new ATOM 0 HD11 LEU A 50 3.150 -2.754 -4.064 1.00 0.33 H new ATOM 0 HD12 LEU A 50 2.079 -3.202 -5.413 1.00 0.33 H new ATOM 0 HD13 LEU A 50 3.682 -2.504 -5.744 1.00 0.33 H new ATOM 0 HD21 LEU A 50 3.533 -0.402 -3.503 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.081 -0.025 -5.154 1.00 0.32 H new ATOM 0 HD23 LEU A 50 2.741 0.895 -4.429 1.00 0.32 H new ATOM 803 N THR A 51 0.405 0.757 -8.863 1.00 0.19 N ATOM 804 CA THR A 51 0.467 1.467 -10.150 1.00 0.23 C ATOM 805 C THR A 51 -0.540 2.628 -10.196 1.00 0.24 C ATOM 806 O THR A 51 -0.216 3.723 -10.661 1.00 0.32 O ATOM 807 CB THR A 51 0.209 0.484 -11.310 1.00 0.28 C ATOM 808 OG1 THR A 51 0.947 -0.718 -11.123 1.00 0.35 O ATOM 809 CG2 THR A 51 0.573 1.045 -12.676 1.00 0.34 C ATOM 0 H THR A 51 0.000 -0.177 -8.923 1.00 0.19 H new ATOM 0 HA THR A 51 1.466 1.889 -10.257 1.00 0.23 H new ATOM 0 HB THR A 51 -0.865 0.297 -11.293 1.00 0.28 H new ATOM 0 HG1 THR A 51 0.492 -1.282 -10.463 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.365 0.299 -13.443 1.00 0.34 H new ATOM 0 HG22 THR A 51 -0.018 1.940 -12.871 1.00 0.34 H new ATOM 0 HG23 THR A 51 1.633 1.299 -12.695 1.00 0.34 H new ATOM 817 N LYS A 52 -1.745 2.386 -9.668 1.00 0.20 N ATOM 818 CA LYS A 52 -2.819 3.387 -9.625 1.00 0.22 C ATOM 819 C LYS A 52 -2.418 4.617 -8.803 1.00 0.24 C ATOM 820 O LYS A 52 -2.477 5.748 -9.290 1.00 0.32 O ATOM 821 CB LYS A 52 -4.088 2.744 -9.031 1.00 0.22 C ATOM 822 CG LYS A 52 -5.330 3.628 -9.093 1.00 0.32 C ATOM 823 CD LYS A 52 -5.500 4.481 -7.835 1.00 0.46 C ATOM 824 CE LYS A 52 -6.945 4.921 -7.645 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.434 5.726 -8.797 1.00 1.23 N ATOM 0 H LYS A 52 -2.004 1.489 -9.257 1.00 0.20 H new ATOM 0 HA LYS A 52 -3.013 3.725 -10.643 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.292 1.814 -9.562 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.895 2.482 -7.991 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -5.266 4.279 -9.965 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.212 3.002 -9.227 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -5.175 3.913 -6.963 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -4.858 5.359 -7.901 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -7.579 4.043 -7.520 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -7.029 5.508 -6.730 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -8.377 6.106 -8.579 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -6.777 6.512 -8.975 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -7.490 5.123 -9.643 1.00 1.23 H new ATOM 839 N PHE A 53 -2.006 4.382 -7.559 1.00 0.23 N ATOM 840 CA PHE A 53 -1.601 5.459 -6.649 1.00 0.27 C ATOM 841 C PHE A 53 -0.238 6.051 -7.035 1.00 0.31 C ATOM 842 O PHE A 53 -0.011 7.249 -6.872 1.00 0.49 O ATOM 843 CB PHE A 53 -1.564 4.941 -5.197 1.00 0.25 C ATOM 844 CG PHE A 53 -2.934 4.691 -4.605 1.00 0.27 C ATOM 845 CD1 PHE A 53 -3.913 5.674 -4.656 1.00 1.24 C ATOM 846 CD2 PHE A 53 -3.244 3.480 -4.001 1.00 1.13 C ATOM 847 CE1 PHE A 53 -5.166 5.453 -4.123 1.00 1.27 C ATOM 848 CE2 PHE A 53 -4.496 3.255 -3.465 1.00 1.13 C ATOM 849 CZ PHE A 53 -5.459 4.243 -3.526 1.00 0.37 C ATOM 0 H PHE A 53 -1.943 3.449 -7.153 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.341 6.255 -6.730 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -0.990 4.015 -5.166 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.036 5.665 -4.576 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -3.691 6.624 -5.119 1.00 1.24 H new ATOM 0 HD2 PHE A 53 -2.495 2.703 -3.950 1.00 1.13 H new ATOM 0 HE1 PHE A 53 -5.918 6.227 -4.173 1.00 1.27 H new ATOM 0 HE2 PHE A 53 -4.722 2.308 -2.999 1.00 1.13 H new ATOM 0 HZ PHE A 53 -6.439 4.070 -3.108 1.00 0.37 H new ATOM 859 N GLY A 54 0.661 5.210 -7.552 1.00 0.27 N ATOM 860 CA GLY A 54 1.988 5.673 -7.950 1.00 0.32 C ATOM 861 C GLY A 54 2.964 5.706 -6.789 1.00 0.28 C ATOM 862 O GLY A 54 3.467 6.768 -6.420 1.00 0.32 O ATOM 0 H GLY A 54 0.495 4.215 -7.703 1.00 0.27 H new ATOM 0 HA2 GLY A 54 2.378 5.020 -8.730 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.907 6.671 -8.381 1.00 0.32 H new ATOM 866 N ALA A 55 3.214 4.540 -6.194 1.00 0.25 N ATOM 867 CA ALA A 55 4.131 4.429 -5.058 1.00 0.24 C ATOM 868 C ALA A 55 5.592 4.394 -5.518 1.00 0.25 C ATOM 869 O ALA A 55 5.922 3.780 -6.538 1.00 0.43 O ATOM 870 CB ALA A 55 3.809 3.193 -4.229 1.00 0.30 C ATOM 0 H ALA A 55 2.793 3.656 -6.480 1.00 0.25 H new ATOM 0 HA ALA A 55 3.996 5.315 -4.437 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.501 3.128 -3.389 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.788 3.263 -3.853 1.00 0.30 H new ATOM 0 HB3 ALA A 55 3.907 2.303 -4.850 1.00 0.30 H new ATOM 876 N VAL A 56 6.454 5.035 -4.734 1.00 0.22 N ATOM 877 CA VAL A 56 7.895 5.092 -5.003 1.00 0.26 C ATOM 878 C VAL A 56 8.670 4.226 -3.993 1.00 0.26 C ATOM 879 O VAL A 56 8.147 3.884 -2.935 1.00 0.39 O ATOM 880 CB VAL A 56 8.405 6.561 -4.945 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.848 7.362 -6.117 1.00 0.55 C ATOM 882 CG2 VAL A 56 8.025 7.228 -3.622 1.00 0.44 C ATOM 0 H VAL A 56 6.175 5.533 -3.889 1.00 0.22 H new ATOM 0 HA VAL A 56 8.068 4.700 -6.005 1.00 0.26 H new ATOM 0 HB VAL A 56 9.493 6.541 -5.013 1.00 0.34 H new ATOM 0 HG11 VAL A 56 8.213 8.388 -6.063 1.00 0.55 H new ATOM 0 HG12 VAL A 56 8.173 6.910 -7.054 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.759 7.362 -6.073 1.00 0.55 H new ATOM 0 HG21 VAL A 56 8.395 8.253 -3.612 1.00 0.44 H new ATOM 0 HG22 VAL A 56 6.940 7.233 -3.515 1.00 0.44 H new ATOM 0 HG23 VAL A 56 8.468 6.674 -2.795 1.00 0.44 H new ATOM 892 N ARG A 57 9.906 3.856 -4.335 1.00 0.39 N ATOM 893 CA ARG A 57 10.760 3.056 -3.442 1.00 0.41 C ATOM 894 C ARG A 57 11.962 3.882 -2.986 1.00 0.46 C ATOM 895 O ARG A 57 12.576 4.590 -3.787 1.00 0.58 O ATOM 896 CB ARG A 57 11.260 1.783 -4.138 1.00 0.48 C ATOM 897 CG ARG A 57 10.179 0.746 -4.406 1.00 0.65 C ATOM 898 CD ARG A 57 10.735 -0.480 -5.125 1.00 0.87 C ATOM 899 NE ARG A 57 11.824 -1.099 -4.365 1.00 0.83 N ATOM 900 CZ ARG A 57 11.956 -2.406 -4.152 1.00 1.10 C ATOM 901 NH1 ARG A 57 11.083 -3.269 -4.653 1.00 1.87 N ATOM 902 NH2 ARG A 57 12.979 -2.836 -3.437 1.00 1.34 N ATOM 0 H ARG A 57 10.342 4.096 -5.225 1.00 0.39 H new ATOM 0 HA ARG A 57 10.158 2.768 -2.580 1.00 0.41 H new ATOM 0 HB2 ARG A 57 11.724 2.060 -5.085 1.00 0.48 H new ATOM 0 HB3 ARG A 57 12.037 1.329 -3.523 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.727 0.440 -3.462 1.00 0.65 H new ATOM 0 HG3 ARG A 57 9.388 1.193 -5.008 1.00 0.65 H new ATOM 0 HD2 ARG A 57 9.937 -1.207 -5.278 1.00 0.87 H new ATOM 0 HD3 ARG A 57 11.097 -0.192 -6.112 1.00 0.87 H new ATOM 0 HE ARG A 57 12.534 -0.482 -3.970 1.00 0.83 H new ATOM 0 HH11 ARG A 57 10.297 -2.934 -5.210 1.00 1.87 H new ATOM 0 HH12 ARG A 57 11.197 -4.268 -4.481 1.00 1.87 H new ATOM 0 HH21 ARG A 57 13.652 -2.170 -3.058 1.00 1.34 H new ATOM 0 HH22 ARG A 57 13.096 -3.834 -3.263 1.00 1.34 H new ATOM 916 N THR A 58 12.283 3.804 -1.698 1.00 0.44 N ATOM 917 CA THR A 58 13.425 4.553 -1.151 1.00 0.54 C ATOM 918 C THR A 58 13.889 3.982 0.200 1.00 0.50 C ATOM 919 O THR A 58 13.399 2.946 0.655 1.00 0.44 O ATOM 920 CB THR A 58 13.067 6.057 -1.033 1.00 0.69 C ATOM 921 OG1 THR A 58 14.236 6.868 -1.037 1.00 1.32 O ATOM 922 CG2 THR A 58 12.267 6.413 0.206 1.00 1.17 C ATOM 0 H THR A 58 11.779 3.238 -1.015 1.00 0.44 H new ATOM 0 HA THR A 58 14.262 4.447 -1.842 1.00 0.54 H new ATOM 0 HB THR A 58 12.445 6.253 -1.907 1.00 0.69 H new ATOM 0 HG1 THR A 58 13.980 7.811 -0.963 1.00 1.32 H new ATOM 0 HG21 THR A 58 12.059 7.483 0.210 1.00 1.17 H new ATOM 0 HG22 THR A 58 11.327 5.861 0.203 1.00 1.17 H new ATOM 0 HG23 THR A 58 12.839 6.151 1.096 1.00 1.17 H new ATOM 930 N ARG A 59 14.855 4.670 0.818 1.00 0.59 N ATOM 931 CA ARG A 59 15.398 4.285 2.122 1.00 0.63 C ATOM 932 C ARG A 59 14.470 4.744 3.252 1.00 0.69 C ATOM 933 O ARG A 59 13.996 5.881 3.239 1.00 0.83 O ATOM 934 CB ARG A 59 16.787 4.929 2.307 1.00 0.78 C ATOM 935 CG ARG A 59 17.958 4.026 1.939 1.00 1.38 C ATOM 936 CD ARG A 59 19.251 4.514 2.581 1.00 1.32 C ATOM 937 NE ARG A 59 20.408 3.698 2.212 1.00 1.45 N ATOM 938 CZ ARG A 59 21.657 3.955 2.611 1.00 1.72 C ATOM 939 NH1 ARG A 59 21.901 5.009 3.384 1.00 2.35 N ATOM 940 NH2 ARG A 59 22.654 3.163 2.243 1.00 2.08 N ATOM 0 H ARG A 59 15.282 5.510 0.427 1.00 0.59 H new ATOM 0 HA ARG A 59 15.482 3.199 2.159 1.00 0.63 H new ATOM 0 HB2 ARG A 59 16.838 5.833 1.700 1.00 0.78 H new ATOM 0 HB3 ARG A 59 16.895 5.237 3.347 1.00 0.78 H new ATOM 0 HG2 ARG A 59 17.750 3.006 2.263 1.00 1.38 H new ATOM 0 HG3 ARG A 59 18.074 3.999 0.856 1.00 1.38 H new ATOM 0 HD2 ARG A 59 19.431 5.547 2.285 1.00 1.32 H new ATOM 0 HD3 ARG A 59 19.138 4.508 3.665 1.00 1.32 H new ATOM 0 HE ARG A 59 20.252 2.886 1.615 1.00 1.45 H new ATOM 0 HH11 ARG A 59 21.136 5.619 3.671 1.00 2.35 H new ATOM 0 HH12 ARG A 59 22.854 5.207 3.690 1.00 2.35 H new ATOM 0 HH21 ARG A 59 22.470 2.352 1.652 1.00 2.08 H new ATOM 0 HH22 ARG A 59 23.605 3.364 2.551 1.00 2.08 H new ATOM 954 N ASN A 60 14.247 3.879 4.246 1.00 0.68 N ATOM 955 CA ASN A 60 13.412 4.229 5.409 1.00 0.81 C ATOM 956 C ASN A 60 14.288 4.701 6.585 1.00 0.95 C ATOM 957 O ASN A 60 15.456 5.062 6.395 1.00 1.04 O ATOM 958 CB ASN A 60 12.494 3.045 5.811 1.00 0.82 C ATOM 959 CG ASN A 60 13.205 1.869 6.475 1.00 0.78 C ATOM 960 OD1 ASN A 60 14.433 1.810 6.532 1.00 1.00 O ATOM 961 ND2 ASN A 60 12.426 0.929 6.992 1.00 0.83 N ATOM 0 H ASN A 60 14.629 2.934 4.273 1.00 0.68 H new ATOM 0 HA ASN A 60 12.763 5.059 5.130 1.00 0.81 H new ATOM 0 HB2 ASN A 60 11.726 3.416 6.490 1.00 0.82 H new ATOM 0 HB3 ASN A 60 11.983 2.683 4.919 1.00 0.82 H new ATOM 0 HD21 ASN A 60 12.841 0.122 7.457 1.00 0.83 H new ATOM 0 HD22 ASN A 60 11.412 1.013 6.925 1.00 0.83 H new ATOM 968 N ALA A 61 13.728 4.661 7.800 1.00 1.04 N ATOM 969 CA ALA A 61 14.435 5.095 9.016 1.00 1.20 C ATOM 970 C ALA A 61 15.729 4.303 9.272 1.00 1.20 C ATOM 971 O ALA A 61 16.648 4.816 9.914 1.00 1.38 O ATOM 972 CB ALA A 61 13.510 4.996 10.227 1.00 1.32 C ATOM 0 H ALA A 61 12.778 4.330 7.970 1.00 1.04 H new ATOM 0 HA ALA A 61 14.726 6.133 8.858 1.00 1.20 H new ATOM 0 HB1 ALA A 61 14.044 5.320 11.120 1.00 1.32 H new ATOM 0 HB2 ALA A 61 12.640 5.634 10.073 1.00 1.32 H new ATOM 0 HB3 ALA A 61 13.185 3.963 10.353 1.00 1.32 H new ATOM 978 N LYS A 62 15.794 3.054 8.793 1.00 1.07 N ATOM 979 CA LYS A 62 16.989 2.215 8.963 1.00 1.12 C ATOM 980 C LYS A 62 17.603 1.799 7.620 1.00 1.01 C ATOM 981 O LYS A 62 18.190 0.721 7.504 1.00 1.02 O ATOM 982 CB LYS A 62 16.673 0.970 9.788 1.00 1.21 C ATOM 983 CG LYS A 62 16.483 1.248 11.278 1.00 1.40 C ATOM 984 CD LYS A 62 15.009 1.347 11.657 1.00 2.00 C ATOM 985 CE LYS A 62 14.800 2.215 12.894 1.00 2.34 C ATOM 986 NZ LYS A 62 15.648 1.776 14.037 1.00 2.62 N ATOM 0 H LYS A 62 15.034 2.602 8.285 1.00 1.07 H new ATOM 0 HA LYS A 62 17.720 2.824 9.495 1.00 1.12 H new ATOM 0 HB2 LYS A 62 15.768 0.506 9.396 1.00 1.21 H new ATOM 0 HB3 LYS A 62 17.480 0.248 9.663 1.00 1.21 H new ATOM 0 HG2 LYS A 62 16.954 0.454 11.858 1.00 1.40 H new ATOM 0 HG3 LYS A 62 16.988 2.177 11.541 1.00 1.40 H new ATOM 0 HD2 LYS A 62 14.446 1.763 10.822 1.00 2.00 H new ATOM 0 HD3 LYS A 62 14.613 0.348 11.842 1.00 2.00 H new ATOM 0 HE2 LYS A 62 15.029 3.253 12.651 1.00 2.34 H new ATOM 0 HE3 LYS A 62 13.751 2.180 13.187 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 15.355 2.278 14.899 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 15.537 0.752 14.178 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 16.645 1.991 13.833 1.00 2.62 H new ATOM 1000 N MET A 63 17.495 2.672 6.622 1.00 0.97 N ATOM 1001 CA MET A 63 18.140 2.470 5.316 1.00 0.94 C ATOM 1002 C MET A 63 17.603 1.269 4.513 1.00 0.80 C ATOM 1003 O MET A 63 18.257 0.828 3.565 1.00 0.86 O ATOM 1004 CB MET A 63 19.668 2.325 5.494 1.00 1.12 C ATOM 1005 CG MET A 63 20.277 3.225 6.558 1.00 1.30 C ATOM 1006 SD MET A 63 19.720 4.939 6.447 1.00 2.18 S ATOM 1007 CE MET A 63 19.930 5.488 8.139 1.00 3.12 C ATOM 0 H MET A 63 16.961 3.538 6.689 1.00 0.97 H new ATOM 0 HA MET A 63 17.896 3.358 4.734 1.00 0.94 H new ATOM 0 HB2 MET A 63 19.893 1.288 5.744 1.00 1.12 H new ATOM 0 HB3 MET A 63 20.152 2.536 4.540 1.00 1.12 H new ATOM 0 HG2 MET A 63 20.027 2.832 7.543 1.00 1.30 H new ATOM 0 HG3 MET A 63 21.363 3.197 6.470 1.00 1.30 H new ATOM 0 HE1 MET A 63 19.625 6.531 8.224 1.00 3.12 H new ATOM 0 HE2 MET A 63 19.316 4.876 8.799 1.00 3.12 H new ATOM 0 HE3 MET A 63 20.977 5.392 8.425 1.00 3.12 H new ATOM 1017 N GLU A 64 16.416 0.762 4.854 1.00 0.73 N ATOM 1018 CA GLU A 64 15.820 -0.362 4.118 1.00 0.64 C ATOM 1019 C GLU A 64 15.160 0.137 2.830 1.00 0.52 C ATOM 1020 O GLU A 64 14.401 1.109 2.855 1.00 0.49 O ATOM 1021 CB GLU A 64 14.779 -1.105 4.977 1.00 0.70 C ATOM 1022 CG GLU A 64 15.310 -1.579 6.327 1.00 0.88 C ATOM 1023 CD GLU A 64 14.314 -2.425 7.099 1.00 1.35 C ATOM 1024 OE1 GLU A 64 13.268 -2.800 6.524 1.00 2.03 O ATOM 1025 OE2 GLU A 64 14.579 -2.718 8.280 1.00 1.79 O ATOM 0 H GLU A 64 15.850 1.107 5.629 1.00 0.73 H new ATOM 0 HA GLU A 64 16.622 -1.058 3.870 1.00 0.64 H new ATOM 0 HB2 GLU A 64 13.926 -0.447 5.145 1.00 0.70 H new ATOM 0 HB3 GLU A 64 14.412 -1.967 4.420 1.00 0.70 H new ATOM 0 HG2 GLU A 64 16.221 -2.156 6.169 1.00 0.88 H new ATOM 0 HG3 GLU A 64 15.582 -0.711 6.928 1.00 0.88 H new ATOM 1032 N MET A 65 15.455 -0.531 1.713 1.00 0.52 N ATOM 1033 CA MET A 65 14.866 -0.177 0.417 1.00 0.48 C ATOM 1034 C MET A 65 13.408 -0.641 0.360 1.00 0.43 C ATOM 1035 O MET A 65 13.131 -1.784 -0.014 1.00 0.62 O ATOM 1036 CB MET A 65 15.671 -0.817 -0.726 1.00 0.58 C ATOM 1037 CG MET A 65 17.108 -0.312 -0.827 1.00 0.71 C ATOM 1038 SD MET A 65 17.358 0.810 -2.222 1.00 1.38 S ATOM 1039 CE MET A 65 16.632 2.314 -1.577 1.00 1.18 C ATOM 0 H MET A 65 16.099 -1.321 1.678 1.00 0.52 H new ATOM 0 HA MET A 65 14.897 0.906 0.301 1.00 0.48 H new ATOM 0 HB2 MET A 65 15.685 -1.898 -0.587 1.00 0.58 H new ATOM 0 HB3 MET A 65 15.161 -0.624 -1.670 1.00 0.58 H new ATOM 0 HG2 MET A 65 17.374 0.200 0.098 1.00 0.71 H new ATOM 0 HG3 MET A 65 17.782 -1.163 -0.926 1.00 0.71 H new ATOM 0 HE1 MET A 65 16.908 3.154 -2.215 1.00 1.18 H new ATOM 0 HE2 MET A 65 15.547 2.215 -1.557 1.00 1.18 H new ATOM 0 HE3 MET A 65 16.999 2.490 -0.566 1.00 1.18 H new ATOM 1049 N VAL A 66 12.489 0.230 0.793 1.00 0.32 N ATOM 1050 CA VAL A 66 11.063 -0.107 0.873 1.00 0.28 C ATOM 1051 C VAL A 66 10.177 0.851 0.070 1.00 0.25 C ATOM 1052 O VAL A 66 10.609 1.916 -0.374 1.00 0.30 O ATOM 1053 CB VAL A 66 10.568 -0.130 2.350 1.00 0.29 C ATOM 1054 CG1 VAL A 66 11.278 -1.220 3.144 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.761 1.228 3.019 1.00 0.31 C ATOM 0 H VAL A 66 12.710 1.179 1.095 1.00 0.32 H new ATOM 0 HA VAL A 66 10.973 -1.101 0.436 1.00 0.28 H new ATOM 0 HB VAL A 66 9.501 -0.352 2.337 1.00 0.29 H new ATOM 0 HG11 VAL A 66 10.915 -1.216 4.172 1.00 0.32 H new ATOM 0 HG12 VAL A 66 11.075 -2.191 2.691 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.352 -1.034 3.137 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.406 1.180 4.049 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.819 1.490 3.012 1.00 0.31 H new ATOM 0 HG23 VAL A 66 10.196 1.985 2.475 1.00 0.31 H new ATOM 1065 N TYR A 67 8.919 0.443 -0.081 1.00 0.23 N ATOM 1066 CA TYR A 67 7.887 1.228 -0.751 1.00 0.22 C ATOM 1067 C TYR A 67 7.447 2.398 0.131 1.00 0.23 C ATOM 1068 O TYR A 67 7.387 2.275 1.358 1.00 0.36 O ATOM 1069 CB TYR A 67 6.647 0.349 -1.045 1.00 0.22 C ATOM 1070 CG TYR A 67 6.655 -0.369 -2.382 1.00 0.20 C ATOM 1071 CD1 TYR A 67 6.969 0.304 -3.556 1.00 1.16 C ATOM 1072 CD2 TYR A 67 6.268 -1.702 -2.474 1.00 1.15 C ATOM 1073 CE1 TYR A 67 6.951 -0.344 -4.776 1.00 1.13 C ATOM 1074 CE2 TYR A 67 6.244 -2.360 -3.690 1.00 1.19 C ATOM 1075 CZ TYR A 67 6.585 -1.677 -4.837 1.00 0.26 C ATOM 1076 OH TYR A 67 6.565 -2.326 -6.048 1.00 0.32 O ATOM 0 H TYR A 67 8.584 -0.456 0.264 1.00 0.23 H new ATOM 0 HA TYR A 67 8.308 1.604 -1.684 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.555 -0.395 -0.254 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.758 0.978 -0.996 1.00 0.22 H new ATOM 0 HD1 TYR A 67 7.231 1.351 -3.514 1.00 1.16 H new ATOM 0 HD2 TYR A 67 5.981 -2.233 -1.579 1.00 1.15 H new ATOM 0 HE1 TYR A 67 7.221 0.187 -5.677 1.00 1.13 H new ATOM 0 HE2 TYR A 67 5.960 -3.401 -3.740 1.00 1.19 H new ATOM 0 HH TYR A 67 6.287 -3.257 -5.916 1.00 0.32 H new ATOM 1086 N CYS A 68 7.039 3.481 -0.507 1.00 0.17 N ATOM 1087 CA CYS A 68 6.522 4.655 0.189 1.00 0.17 C ATOM 1088 C CYS A 68 5.669 5.489 -0.755 1.00 0.20 C ATOM 1089 O CYS A 68 5.759 5.358 -1.978 1.00 0.27 O ATOM 1090 CB CYS A 68 7.660 5.503 0.782 1.00 0.16 C ATOM 1091 SG CYS A 68 9.061 5.776 -0.331 1.00 1.61 S ATOM 0 H CYS A 68 7.055 3.575 -1.523 1.00 0.17 H new ATOM 0 HA CYS A 68 5.902 4.312 1.017 1.00 0.17 H new ATOM 0 HB2 CYS A 68 7.256 6.471 1.079 1.00 0.16 H new ATOM 0 HB3 CYS A 68 8.023 5.017 1.688 1.00 0.16 H new ATOM 0 HG CYS A 68 8.862 5.135 -1.444 1.00 1.61 H new ATOM 1097 N LEU A 69 4.803 6.316 -0.185 1.00 0.21 N ATOM 1098 CA LEU A 69 3.910 7.157 -0.974 1.00 0.25 C ATOM 1099 C LEU A 69 4.457 8.578 -1.087 1.00 0.30 C ATOM 1100 O LEU A 69 4.891 9.157 -0.088 1.00 0.41 O ATOM 1101 CB LEU A 69 2.513 7.177 -0.339 1.00 0.36 C ATOM 1102 CG LEU A 69 1.362 7.260 -1.340 1.00 0.48 C ATOM 1103 CD1 LEU A 69 1.278 5.980 -2.167 1.00 0.61 C ATOM 1104 CD2 LEU A 69 0.050 7.524 -0.615 1.00 0.94 C ATOM 0 H LEU A 69 4.699 6.423 0.824 1.00 0.21 H new ATOM 0 HA LEU A 69 3.841 6.738 -1.978 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.389 6.277 0.264 1.00 0.36 H new ATOM 0 HB3 LEU A 69 2.449 8.027 0.340 1.00 0.36 H new ATOM 0 HG LEU A 69 1.551 8.090 -2.020 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.452 6.057 -2.874 1.00 0.61 H new ATOM 0 HD12 LEU A 69 2.211 5.837 -2.712 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.111 5.130 -1.506 1.00 0.61 H new ATOM 0 HD21 LEU A 69 -0.762 7.581 -1.340 1.00 0.94 H new ATOM 0 HD22 LEU A 69 -0.147 6.714 0.087 1.00 0.94 H new ATOM 0 HD23 LEU A 69 0.118 8.467 -0.072 1.00 0.94 H new ATOM 1116 N PRO A 70 4.449 9.164 -2.305 1.00 0.37 N ATOM 1117 CA PRO A 70 4.885 10.544 -2.505 1.00 0.51 C ATOM 1118 C PRO A 70 3.869 11.538 -1.923 1.00 0.71 C ATOM 1119 O PRO A 70 2.680 11.229 -1.807 1.00 1.00 O ATOM 1120 CB PRO A 70 5.015 10.693 -4.026 1.00 0.70 C ATOM 1121 CG PRO A 70 4.263 9.551 -4.636 1.00 0.64 C ATOM 1122 CD PRO A 70 3.927 8.560 -3.546 1.00 0.41 C ATOM 0 HA PRO A 70 5.824 10.759 -1.995 1.00 0.51 H new ATOM 0 HB2 PRO A 70 4.606 11.647 -4.358 1.00 0.70 H new ATOM 0 HB3 PRO A 70 6.062 10.673 -4.329 1.00 0.70 H new ATOM 0 HG2 PRO A 70 3.352 9.910 -5.115 1.00 0.64 H new ATOM 0 HG3 PRO A 70 4.863 9.073 -5.410 1.00 0.64 H new ATOM 0 HD2 PRO A 70 2.852 8.394 -3.482 1.00 0.41 H new ATOM 0 HD3 PRO A 70 4.388 7.591 -3.738 1.00 0.41 H new