USER MOD reduce.3.24.130724 H: found=0, std=0, add=544, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 546 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 61 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 64 HIS : no HD1:sc= -1.49 K(o=-0.44,f=-1.4!) USER MOD Set 1.3: A 65 THR OG1 : rot 82:sc= 1.05 USER MOD Single : A 17 SER OG : rot 27:sc= 0.0497 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 163:sc= -0.0367 (180deg=-0.384) USER MOD Single : A 42 CYS SG : rot -52:sc= -2.25! USER MOD Single : A 49 HIS : no HE2:sc= -0.0572 K(o=-0.057,f=-1) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.361 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -165:sc= -0.0117 (180deg=-0.381) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 175:sc= -1.66 (180deg=-1.79) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.219 K(o=-0.22,f=-1.4) USER MOD Single : A 84 ASN : amide:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 88 ASN : amide:sc= -0.0549 X(o=-0.055,f=0) USER MOD Single : A 90 HIS : no HD1:sc= -0.0143 X(o=-0.014,f=0) USER MOD Single : A 92 TYR OH : rot -171:sc= 0.239 USER MOD Single : A 94 THR OG1 : rot -15:sc= 0.483 USER MOD Single : A 95 GLN : amide:sc= -0.159 K(o=-0.16,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 167 N SER A 17 -10.278 1.908 -4.212 1.00 0.74 N ATOM 168 CA SER A 17 -9.964 0.977 -3.136 1.00 0.68 C ATOM 169 C SER A 17 -8.519 0.504 -3.249 1.00 0.58 C ATOM 170 O SER A 17 -7.769 0.982 -4.101 1.00 0.56 O ATOM 171 CB SER A 17 -10.913 -0.222 -3.175 1.00 0.75 C ATOM 172 OG SER A 17 -12.261 0.189 -3.025 1.00 1.54 O ATOM 0 HA SER A 17 -10.091 1.494 -2.185 1.00 0.68 H new ATOM 0 HB2 SER A 17 -10.794 -0.753 -4.120 1.00 0.75 H new ATOM 0 HB3 SER A 17 -10.652 -0.922 -2.381 1.00 0.75 H new ATOM 0 HG SER A 17 -12.360 1.109 -3.347 1.00 1.54 H new ATOM 178 N VAL A 18 -8.135 -0.439 -2.392 1.00 0.58 N ATOM 179 CA VAL A 18 -6.778 -0.974 -2.402 1.00 0.53 C ATOM 180 C VAL A 18 -6.383 -1.439 -3.802 1.00 0.49 C ATOM 181 O VAL A 18 -5.198 -1.502 -4.135 1.00 0.46 O ATOM 182 CB VAL A 18 -6.628 -2.144 -1.407 1.00 0.59 C ATOM 183 CG1 VAL A 18 -7.534 -3.302 -1.798 1.00 0.65 C ATOM 184 CG2 VAL A 18 -5.176 -2.595 -1.321 1.00 0.60 C ATOM 0 H VAL A 18 -8.744 -0.847 -1.683 1.00 0.58 H new ATOM 0 HA VAL A 18 -6.112 -0.167 -2.095 1.00 0.53 H new ATOM 0 HB VAL A 18 -6.932 -1.795 -0.420 1.00 0.59 H new ATOM 0 HG11 VAL A 18 -7.413 -4.116 -1.084 1.00 0.65 H new ATOM 0 HG12 VAL A 18 -8.572 -2.969 -1.796 1.00 0.65 H new ATOM 0 HG13 VAL A 18 -7.267 -3.652 -2.795 1.00 0.65 H new ATOM 0 HG21 VAL A 18 -5.093 -3.421 -0.614 1.00 0.60 H new ATOM 0 HG22 VAL A 18 -4.838 -2.923 -2.304 1.00 0.60 H new ATOM 0 HG23 VAL A 18 -4.556 -1.764 -0.983 1.00 0.60 H new ATOM 194 N ALA A 19 -7.385 -1.751 -4.621 1.00 0.54 N ATOM 195 CA ALA A 19 -7.143 -2.199 -5.988 1.00 0.56 C ATOM 196 C ALA A 19 -6.328 -1.165 -6.756 1.00 0.50 C ATOM 197 O ALA A 19 -5.255 -1.469 -7.277 1.00 0.54 O ATOM 198 CB ALA A 19 -8.462 -2.471 -6.696 1.00 0.63 C ATOM 0 H ALA A 19 -8.370 -1.702 -4.361 1.00 0.54 H new ATOM 0 HA ALA A 19 -6.571 -3.126 -5.951 1.00 0.56 H new ATOM 0 HB1 ALA A 19 -8.266 -2.805 -7.715 1.00 0.63 H new ATOM 0 HB2 ALA A 19 -9.010 -3.246 -6.160 1.00 0.63 H new ATOM 0 HB3 ALA A 19 -9.057 -1.558 -6.721 1.00 0.63 H new ATOM 204 N GLU A 20 -6.845 0.060 -6.825 1.00 0.44 N ATOM 205 CA GLU A 20 -6.155 1.140 -7.518 1.00 0.40 C ATOM 206 C GLU A 20 -4.902 1.538 -6.747 1.00 0.40 C ATOM 207 O GLU A 20 -3.886 1.917 -7.335 1.00 0.39 O ATOM 208 CB GLU A 20 -7.078 2.350 -7.678 1.00 0.40 C ATOM 209 CG GLU A 20 -6.446 3.503 -8.441 1.00 1.02 C ATOM 210 CD GLU A 20 -6.047 3.121 -9.853 1.00 1.57 C ATOM 211 OE1 GLU A 20 -6.885 3.268 -10.767 1.00 1.95 O ATOM 212 OE2 GLU A 20 -4.896 2.677 -10.044 1.00 2.03 O ATOM 0 H GLU A 20 -7.738 0.327 -6.410 1.00 0.44 H new ATOM 0 HA GLU A 20 -5.867 0.789 -8.509 1.00 0.40 H new ATOM 0 HB2 GLU A 20 -7.986 2.038 -8.195 1.00 0.40 H new ATOM 0 HB3 GLU A 20 -7.378 2.700 -6.690 1.00 0.40 H new ATOM 0 HG2 GLU A 20 -7.148 4.336 -8.479 1.00 1.02 H new ATOM 0 HG3 GLU A 20 -5.566 3.852 -7.901 1.00 1.02 H new ATOM 219 N VAL A 21 -4.985 1.445 -5.422 1.00 0.42 N ATOM 220 CA VAL A 21 -3.860 1.776 -4.558 1.00 0.45 C ATOM 221 C VAL A 21 -2.632 0.959 -4.940 1.00 0.44 C ATOM 222 O VAL A 21 -1.501 1.375 -4.700 1.00 0.48 O ATOM 223 CB VAL A 21 -4.200 1.528 -3.074 1.00 0.54 C ATOM 224 CG1 VAL A 21 -3.005 1.836 -2.183 1.00 0.81 C ATOM 225 CG2 VAL A 21 -5.403 2.359 -2.660 1.00 1.10 C ATOM 0 H VAL A 21 -5.822 1.142 -4.925 1.00 0.42 H new ATOM 0 HA VAL A 21 -3.646 2.836 -4.694 1.00 0.45 H new ATOM 0 HB VAL A 21 -4.448 0.473 -2.953 1.00 0.54 H new ATOM 0 HG11 VAL A 21 -3.271 1.653 -1.142 1.00 0.81 H new ATOM 0 HG12 VAL A 21 -2.168 1.195 -2.462 1.00 0.81 H new ATOM 0 HG13 VAL A 21 -2.719 2.881 -2.306 1.00 0.81 H new ATOM 0 HG21 VAL A 21 -5.630 2.173 -1.610 1.00 1.10 H new ATOM 0 HG22 VAL A 21 -5.180 3.417 -2.801 1.00 1.10 H new ATOM 0 HG23 VAL A 21 -6.263 2.085 -3.271 1.00 1.10 H new ATOM 235 N GLU A 22 -2.863 -0.209 -5.535 1.00 0.42 N ATOM 236 CA GLU A 22 -1.772 -1.079 -5.963 1.00 0.45 C ATOM 237 C GLU A 22 -0.790 -0.308 -6.836 1.00 0.42 C ATOM 238 O GLU A 22 0.412 -0.283 -6.570 1.00 0.44 O ATOM 239 CB GLU A 22 -2.321 -2.279 -6.735 1.00 0.50 C ATOM 240 CG GLU A 22 -1.268 -3.328 -7.058 1.00 0.98 C ATOM 241 CD GLU A 22 -1.837 -4.506 -7.825 1.00 1.57 C ATOM 242 OE1 GLU A 22 -1.841 -4.455 -9.074 1.00 1.74 O ATOM 243 OE2 GLU A 22 -2.277 -5.480 -7.179 1.00 2.29 O ATOM 0 H GLU A 22 -3.795 -0.574 -5.731 1.00 0.42 H new ATOM 0 HA GLU A 22 -1.250 -1.438 -5.076 1.00 0.45 H new ATOM 0 HB2 GLU A 22 -3.117 -2.742 -6.152 1.00 0.50 H new ATOM 0 HB3 GLU A 22 -2.770 -1.928 -7.664 1.00 0.50 H new ATOM 0 HG2 GLU A 22 -0.470 -2.869 -7.642 1.00 0.98 H new ATOM 0 HG3 GLU A 22 -0.819 -3.685 -6.131 1.00 0.98 H new ATOM 250 N ALA A 23 -1.314 0.318 -7.884 1.00 0.42 N ATOM 251 CA ALA A 23 -0.494 1.104 -8.795 1.00 0.43 C ATOM 252 C ALA A 23 0.038 2.351 -8.098 1.00 0.42 C ATOM 253 O ALA A 23 1.181 2.760 -8.313 1.00 0.45 O ATOM 254 CB ALA A 23 -1.296 1.490 -10.028 1.00 0.42 C ATOM 0 H ALA A 23 -2.305 0.295 -8.123 1.00 0.42 H new ATOM 0 HA ALA A 23 0.355 0.495 -9.106 1.00 0.43 H new ATOM 0 HB1 ALA A 23 -0.670 2.077 -10.700 1.00 0.42 H new ATOM 0 HB2 ALA A 23 -1.632 0.589 -10.540 1.00 0.42 H new ATOM 0 HB3 ALA A 23 -2.161 2.081 -9.729 1.00 0.42 H new ATOM 260 N LEU A 24 -0.802 2.949 -7.260 1.00 0.41 N ATOM 261 CA LEU A 24 -0.426 4.150 -6.518 1.00 0.43 C ATOM 262 C LEU A 24 0.859 3.918 -5.731 1.00 0.44 C ATOM 263 O LEU A 24 1.864 4.603 -5.936 1.00 0.37 O ATOM 264 CB LEU A 24 -1.554 4.556 -5.566 1.00 0.46 C ATOM 265 CG LEU A 24 -1.246 5.753 -4.665 1.00 0.54 C ATOM 266 CD1 LEU A 24 -1.204 7.039 -5.478 1.00 0.63 C ATOM 267 CD2 LEU A 24 -2.276 5.856 -3.550 1.00 0.61 C ATOM 0 H LEU A 24 -1.750 2.622 -7.076 1.00 0.41 H new ATOM 0 HA LEU A 24 -0.254 4.955 -7.233 1.00 0.43 H new ATOM 0 HB2 LEU A 24 -2.441 4.785 -6.156 1.00 0.46 H new ATOM 0 HB3 LEU A 24 -1.802 3.702 -4.936 1.00 0.46 H new ATOM 0 HG LEU A 24 -0.265 5.603 -4.215 1.00 0.54 H new ATOM 0 HD11 LEU A 24 -0.984 7.879 -4.819 1.00 0.63 H new ATOM 0 HD12 LEU A 24 -0.429 6.962 -6.240 1.00 0.63 H new ATOM 0 HD13 LEU A 24 -2.170 7.198 -5.958 1.00 0.63 H new ATOM 0 HD21 LEU A 24 -2.043 6.713 -2.917 1.00 0.61 H new ATOM 0 HD22 LEU A 24 -3.269 5.983 -3.982 1.00 0.61 H new ATOM 0 HD23 LEU A 24 -2.255 4.946 -2.950 1.00 0.61 H new ATOM 279 N VAL A 25 0.818 2.945 -4.826 1.00 0.65 N ATOM 280 CA VAL A 25 1.973 2.615 -4.007 1.00 0.72 C ATOM 281 C VAL A 25 3.138 2.153 -4.874 1.00 0.69 C ATOM 282 O VAL A 25 4.301 2.287 -4.494 1.00 0.67 O ATOM 283 CB VAL A 25 1.637 1.523 -2.974 1.00 0.97 C ATOM 284 CG1 VAL A 25 0.514 1.983 -2.059 1.00 2.08 C ATOM 285 CG2 VAL A 25 1.269 0.221 -3.667 1.00 0.38 C ATOM 0 H VAL A 25 -0.006 2.372 -4.643 1.00 0.65 H new ATOM 0 HA VAL A 25 2.259 3.522 -3.474 1.00 0.72 H new ATOM 0 HB VAL A 25 2.523 1.343 -2.365 1.00 0.97 H new ATOM 0 HG11 VAL A 25 0.290 1.199 -1.336 1.00 2.08 H new ATOM 0 HG12 VAL A 25 0.821 2.886 -1.532 1.00 2.08 H new ATOM 0 HG13 VAL A 25 -0.376 2.194 -2.653 1.00 2.08 H new ATOM 0 HG21 VAL A 25 1.035 -0.536 -2.919 1.00 0.38 H new ATOM 0 HG22 VAL A 25 0.400 0.381 -4.305 1.00 0.38 H new ATOM 0 HG23 VAL A 25 2.108 -0.117 -4.276 1.00 0.38 H new ATOM 295 N GLN A 26 2.818 1.604 -6.043 1.00 0.74 N ATOM 296 CA GLN A 26 3.840 1.141 -6.972 1.00 0.80 C ATOM 297 C GLN A 26 4.608 2.334 -7.529 1.00 0.70 C ATOM 298 O GLN A 26 5.742 2.206 -7.991 1.00 0.77 O ATOM 299 CB GLN A 26 3.206 0.340 -8.111 1.00 0.91 C ATOM 300 CG GLN A 26 4.216 -0.229 -9.096 1.00 1.03 C ATOM 301 CD GLN A 26 3.561 -1.013 -10.216 1.00 1.59 C ATOM 302 OE1 GLN A 26 2.432 -0.723 -10.615 1.00 2.06 O ATOM 303 NE2 GLN A 26 4.269 -2.011 -10.732 1.00 2.43 N ATOM 0 H GLN A 26 1.860 1.470 -6.367 1.00 0.74 H new ATOM 0 HA GLN A 26 4.532 0.489 -6.439 1.00 0.80 H new ATOM 0 HB2 GLN A 26 2.624 -0.479 -7.687 1.00 0.91 H new ATOM 0 HB3 GLN A 26 2.508 0.981 -8.650 1.00 0.91 H new ATOM 0 HG2 GLN A 26 4.801 0.586 -9.522 1.00 1.03 H new ATOM 0 HG3 GLN A 26 4.912 -0.877 -8.563 1.00 1.03 H new ATOM 0 HE21 GLN A 26 5.201 -2.216 -10.370 1.00 2.43 H new ATOM 0 HE22 GLN A 26 3.881 -2.573 -11.490 1.00 2.43 H new ATOM 312 N ALA A 27 3.963 3.493 -7.497 1.00 0.56 N ATOM 313 CA ALA A 27 4.568 4.727 -7.974 1.00 0.51 C ATOM 314 C ALA A 27 5.351 5.426 -6.863 1.00 0.46 C ATOM 315 O ALA A 27 6.326 6.130 -7.129 1.00 0.49 O ATOM 316 CB ALA A 27 3.502 5.656 -8.534 1.00 0.45 C ATOM 0 H ALA A 27 3.013 3.603 -7.142 1.00 0.56 H new ATOM 0 HA ALA A 27 5.268 4.472 -8.769 1.00 0.51 H new ATOM 0 HB1 ALA A 27 3.969 6.575 -8.887 1.00 0.45 H new ATOM 0 HB2 ALA A 27 2.992 5.166 -9.364 1.00 0.45 H new ATOM 0 HB3 ALA A 27 2.779 5.893 -7.753 1.00 0.45 H new ATOM 322 N VAL A 28 4.917 5.233 -5.617 1.00 0.41 N ATOM 323 CA VAL A 28 5.575 5.864 -4.473 1.00 0.37 C ATOM 324 C VAL A 28 6.758 5.045 -3.959 1.00 0.39 C ATOM 325 O VAL A 28 7.620 5.567 -3.258 1.00 0.37 O ATOM 326 CB VAL A 28 4.589 6.099 -3.308 1.00 0.37 C ATOM 327 CG1 VAL A 28 3.302 6.733 -3.813 1.00 0.39 C ATOM 328 CG2 VAL A 28 4.301 4.799 -2.568 1.00 0.44 C ATOM 0 H VAL A 28 4.117 4.648 -5.375 1.00 0.41 H new ATOM 0 HA VAL A 28 5.944 6.823 -4.836 1.00 0.37 H new ATOM 0 HB VAL A 28 5.054 6.789 -2.604 1.00 0.37 H new ATOM 0 HG11 VAL A 28 2.621 6.890 -2.976 1.00 0.39 H new ATOM 0 HG12 VAL A 28 3.528 7.691 -4.282 1.00 0.39 H new ATOM 0 HG13 VAL A 28 2.833 6.073 -4.543 1.00 0.39 H new ATOM 0 HG21 VAL A 28 3.604 4.991 -1.752 1.00 0.44 H new ATOM 0 HG22 VAL A 28 3.862 4.077 -3.257 1.00 0.44 H new ATOM 0 HG23 VAL A 28 5.230 4.397 -2.164 1.00 0.44 H new ATOM 338 N GLU A 29 6.801 3.763 -4.300 1.00 0.45 N ATOM 339 CA GLU A 29 7.888 2.898 -3.847 1.00 0.49 C ATOM 340 C GLU A 29 9.238 3.356 -4.398 1.00 0.49 C ATOM 341 O GLU A 29 10.284 2.862 -3.976 1.00 0.53 O ATOM 342 CB GLU A 29 7.627 1.444 -4.242 1.00 0.62 C ATOM 343 CG GLU A 29 7.148 1.273 -5.671 1.00 0.70 C ATOM 344 CD GLU A 29 7.233 -0.164 -6.147 1.00 0.96 C ATOM 345 OE1 GLU A 29 6.264 -0.920 -5.926 1.00 1.11 O ATOM 346 OE2 GLU A 29 8.268 -0.532 -6.740 1.00 1.13 O ATOM 0 H GLU A 29 6.104 3.301 -4.883 1.00 0.45 H new ATOM 0 HA GLU A 29 7.925 2.967 -2.760 1.00 0.49 H new ATOM 0 HB2 GLU A 29 8.544 0.870 -4.105 1.00 0.62 H new ATOM 0 HB3 GLU A 29 6.883 1.022 -3.567 1.00 0.62 H new ATOM 0 HG2 GLU A 29 6.117 1.617 -5.748 1.00 0.70 H new ATOM 0 HG3 GLU A 29 7.745 1.905 -6.328 1.00 0.70 H new ATOM 353 N LYS A 30 9.214 4.296 -5.339 1.00 0.49 N ATOM 354 CA LYS A 30 10.446 4.802 -5.938 1.00 0.55 C ATOM 355 C LYS A 30 10.771 6.220 -5.465 1.00 0.50 C ATOM 356 O LYS A 30 11.930 6.541 -5.208 1.00 0.52 O ATOM 357 CB LYS A 30 10.343 4.779 -7.463 1.00 0.66 C ATOM 358 CG LYS A 30 9.178 5.591 -8.006 1.00 0.64 C ATOM 359 CD LYS A 30 9.278 5.784 -9.511 1.00 0.74 C ATOM 360 CE LYS A 30 9.125 4.467 -10.258 1.00 1.25 C ATOM 361 NZ LYS A 30 9.219 4.650 -11.733 1.00 1.48 N ATOM 0 H LYS A 30 8.361 4.721 -5.702 1.00 0.49 H new ATOM 0 HA LYS A 30 11.255 4.147 -5.616 1.00 0.55 H new ATOM 0 HB2 LYS A 30 11.271 5.162 -7.887 1.00 0.66 H new ATOM 0 HB3 LYS A 30 10.242 3.746 -7.797 1.00 0.66 H new ATOM 0 HG2 LYS A 30 8.241 5.089 -7.765 1.00 0.64 H new ATOM 0 HG3 LYS A 30 9.153 6.564 -7.515 1.00 0.64 H new ATOM 0 HD2 LYS A 30 8.508 6.481 -9.841 1.00 0.74 H new ATOM 0 HD3 LYS A 30 10.240 6.233 -9.757 1.00 0.74 H new ATOM 0 HE2 LYS A 30 9.897 3.771 -9.929 1.00 1.25 H new ATOM 0 HE3 LYS A 30 8.164 4.018 -10.009 1.00 1.25 H new ATOM 0 HZ1 LYS A 30 9.110 3.730 -12.205 1.00 1.48 H new ATOM 0 HZ2 LYS A 30 8.467 5.294 -12.052 1.00 1.48 H new ATOM 0 HZ3 LYS A 30 10.146 5.055 -11.974 1.00 1.48 H new ATOM 375 N LEU A 31 9.748 7.066 -5.355 1.00 0.47 N ATOM 376 CA LEU A 31 9.946 8.449 -4.925 1.00 0.48 C ATOM 377 C LEU A 31 9.121 8.777 -3.685 1.00 0.39 C ATOM 378 O LEU A 31 8.726 9.925 -3.475 1.00 0.46 O ATOM 379 CB LEU A 31 9.592 9.411 -6.067 1.00 0.61 C ATOM 380 CG LEU A 31 8.304 9.083 -6.828 1.00 0.63 C ATOM 381 CD1 LEU A 31 7.077 9.449 -6.007 1.00 0.58 C ATOM 382 CD2 LEU A 31 8.282 9.804 -8.168 1.00 0.81 C ATOM 0 H LEU A 31 8.779 6.820 -5.556 1.00 0.47 H new ATOM 0 HA LEU A 31 10.997 8.570 -4.664 1.00 0.48 H new ATOM 0 HB2 LEU A 31 9.506 10.417 -5.658 1.00 0.61 H new ATOM 0 HB3 LEU A 31 10.419 9.425 -6.777 1.00 0.61 H new ATOM 0 HG LEU A 31 8.281 8.008 -7.009 1.00 0.63 H new ATOM 0 HD11 LEU A 31 6.176 9.206 -6.571 1.00 0.58 H new ATOM 0 HD12 LEU A 31 7.083 8.887 -5.073 1.00 0.58 H new ATOM 0 HD13 LEU A 31 7.091 10.517 -5.788 1.00 0.58 H new ATOM 0 HD21 LEU A 31 7.360 9.561 -8.697 1.00 0.81 H new ATOM 0 HD22 LEU A 31 8.332 10.880 -8.003 1.00 0.81 H new ATOM 0 HD23 LEU A 31 9.137 9.488 -8.765 1.00 0.81 H new ATOM 394 N GLY A 32 8.875 7.767 -2.860 1.00 0.31 N ATOM 395 CA GLY A 32 8.094 7.968 -1.650 1.00 0.33 C ATOM 396 C GLY A 32 8.916 8.532 -0.508 1.00 0.29 C ATOM 397 O GLY A 32 10.068 8.925 -0.696 1.00 0.29 O ATOM 0 H GLY A 32 9.201 6.812 -3.005 1.00 0.31 H new ATOM 0 HA2 GLY A 32 7.267 8.644 -1.865 1.00 0.33 H new ATOM 0 HA3 GLY A 32 7.657 7.018 -1.343 1.00 0.33 H new ATOM 401 N THR A 33 8.321 8.569 0.680 1.00 0.34 N ATOM 402 CA THR A 33 9.000 9.090 1.861 1.00 0.39 C ATOM 403 C THR A 33 8.570 8.345 3.122 1.00 0.45 C ATOM 404 O THR A 33 9.364 8.165 4.046 1.00 0.54 O ATOM 405 CB THR A 33 8.725 10.596 2.048 1.00 0.50 C ATOM 406 OG1 THR A 33 9.081 11.310 0.858 1.00 1.33 O ATOM 407 CG2 THR A 33 9.508 11.151 3.228 1.00 1.32 C ATOM 0 H THR A 33 7.369 8.244 0.850 1.00 0.34 H new ATOM 0 HA THR A 33 10.068 8.939 1.702 1.00 0.39 H new ATOM 0 HB THR A 33 7.661 10.724 2.247 1.00 0.50 H new ATOM 0 HG1 THR A 33 8.902 12.265 0.984 1.00 1.33 H new ATOM 0 HG21 THR A 33 9.296 12.215 3.338 1.00 1.32 H new ATOM 0 HG22 THR A 33 9.215 10.627 4.138 1.00 1.32 H new ATOM 0 HG23 THR A 33 10.575 11.010 3.055 1.00 1.32 H new ATOM 415 N GLY A 34 7.314 7.909 3.157 1.00 0.45 N ATOM 416 CA GLY A 34 6.811 7.192 4.313 1.00 0.56 C ATOM 417 C GLY A 34 5.384 6.716 4.131 1.00 0.54 C ATOM 418 O GLY A 34 4.660 6.534 5.110 1.00 0.65 O ATOM 0 H GLY A 34 6.637 8.040 2.405 1.00 0.45 H new ATOM 0 HA2 GLY A 34 7.453 6.334 4.511 1.00 0.56 H new ATOM 0 HA3 GLY A 34 6.865 7.839 5.188 1.00 0.56 H new ATOM 422 N ARG A 35 4.985 6.515 2.871 1.00 0.44 N ATOM 423 CA ARG A 35 3.636 6.057 2.530 1.00 0.45 C ATOM 424 C ARG A 35 2.570 6.743 3.385 1.00 0.52 C ATOM 425 O ARG A 35 1.492 6.194 3.611 1.00 0.57 O ATOM 426 CB ARG A 35 3.532 4.531 2.667 1.00 0.56 C ATOM 427 CG ARG A 35 3.682 4.018 4.092 1.00 0.88 C ATOM 428 CD ARG A 35 3.678 2.499 4.142 1.00 1.19 C ATOM 429 NE ARG A 35 4.787 1.922 3.385 1.00 2.24 N ATOM 430 CZ ARG A 35 5.691 1.101 3.909 1.00 3.15 C ATOM 431 NH1 ARG A 35 5.628 0.769 5.192 1.00 3.22 N ATOM 432 NH2 ARG A 35 6.664 0.612 3.151 1.00 4.26 N ATOM 0 H ARG A 35 5.587 6.665 2.061 1.00 0.44 H new ATOM 0 HA ARG A 35 3.452 6.331 1.491 1.00 0.45 H new ATOM 0 HB2 ARG A 35 2.567 4.208 2.277 1.00 0.56 H new ATOM 0 HB3 ARG A 35 4.298 4.069 2.045 1.00 0.56 H new ATOM 0 HG2 ARG A 35 4.612 4.394 4.519 1.00 0.88 H new ATOM 0 HG3 ARG A 35 2.869 4.405 4.706 1.00 0.88 H new ATOM 0 HD2 ARG A 35 3.738 2.171 5.180 1.00 1.19 H new ATOM 0 HD3 ARG A 35 2.735 2.126 3.744 1.00 1.19 H new ATOM 0 HE ARG A 35 4.872 2.163 2.398 1.00 2.24 H new ATOM 0 HH11 ARG A 35 4.884 1.144 5.780 1.00 3.22 H new ATOM 0 HH12 ARG A 35 6.324 0.138 5.590 1.00 3.22 H new ATOM 0 HH21 ARG A 35 6.719 0.866 2.165 1.00 4.26 H new ATOM 0 HH22 ARG A 35 7.357 -0.018 3.555 1.00 4.26 H new ATOM 446 N TRP A 36 2.878 7.955 3.839 1.00 0.56 N ATOM 447 CA TRP A 36 1.955 8.722 4.668 1.00 0.69 C ATOM 448 C TRP A 36 0.799 9.267 3.838 1.00 0.68 C ATOM 449 O TRP A 36 -0.357 9.220 4.259 1.00 0.74 O ATOM 450 CB TRP A 36 2.693 9.865 5.369 1.00 0.83 C ATOM 451 CG TRP A 36 3.587 10.652 4.459 1.00 1.00 C ATOM 452 CD1 TRP A 36 4.888 10.375 4.152 1.00 0.77 C ATOM 453 CD2 TRP A 36 3.252 11.847 3.744 1.00 2.14 C ATOM 454 NE1 TRP A 36 5.381 11.321 3.288 1.00 1.60 N ATOM 455 CE2 TRP A 36 4.396 12.235 3.022 1.00 2.56 C ATOM 456 CE3 TRP A 36 2.094 12.624 3.642 1.00 2.97 C ATOM 457 CZ2 TRP A 36 4.416 13.367 2.209 1.00 3.80 C ATOM 458 CZ3 TRP A 36 2.116 13.747 2.836 1.00 4.19 C ATOM 459 CH2 TRP A 36 3.268 14.109 2.128 1.00 4.61 C ATOM 0 H TRP A 36 3.761 8.427 3.646 1.00 0.56 H new ATOM 0 HA TRP A 36 1.543 8.054 5.424 1.00 0.69 H new ATOM 0 HB2 TRP A 36 1.961 10.538 5.816 1.00 0.83 H new ATOM 0 HB3 TRP A 36 3.289 9.455 6.184 1.00 0.83 H new ATOM 0 HD1 TRP A 36 5.448 9.534 4.533 1.00 0.77 H new ATOM 0 HE1 TRP A 36 6.327 11.340 2.906 1.00 1.60 H new ATOM 0 HE3 TRP A 36 1.199 12.352 4.183 1.00 2.97 H new ATOM 0 HZ2 TRP A 36 5.304 13.649 1.663 1.00 3.80 H new ATOM 0 HZ3 TRP A 36 1.228 14.356 2.751 1.00 4.19 H new ATOM 0 HH2 TRP A 36 3.251 14.991 1.505 1.00 4.61 H new ATOM 470 N ARG A 37 1.112 9.784 2.655 1.00 0.66 N ATOM 471 CA ARG A 37 0.091 10.325 1.769 1.00 0.72 C ATOM 472 C ARG A 37 -0.829 9.210 1.285 1.00 0.59 C ATOM 473 O ARG A 37 -2.028 9.415 1.082 1.00 0.64 O ATOM 474 CB ARG A 37 0.739 11.026 0.577 1.00 0.84 C ATOM 475 CG ARG A 37 1.730 10.153 -0.174 1.00 0.76 C ATOM 476 CD ARG A 37 2.375 10.903 -1.328 1.00 0.98 C ATOM 477 NE ARG A 37 1.397 11.303 -2.335 1.00 1.73 N ATOM 478 CZ ARG A 37 1.725 11.776 -3.535 1.00 2.17 C ATOM 479 NH1 ARG A 37 3.000 11.906 -3.876 1.00 1.73 N ATOM 480 NH2 ARG A 37 0.775 12.118 -4.395 1.00 3.30 N ATOM 0 H ARG A 37 2.062 9.839 2.289 1.00 0.66 H new ATOM 0 HA ARG A 37 -0.500 11.054 2.323 1.00 0.72 H new ATOM 0 HB2 ARG A 37 -0.041 11.351 -0.111 1.00 0.84 H new ATOM 0 HB3 ARG A 37 1.250 11.923 0.927 1.00 0.84 H new ATOM 0 HG2 ARG A 37 2.503 9.806 0.512 1.00 0.76 H new ATOM 0 HG3 ARG A 37 1.220 9.268 -0.554 1.00 0.76 H new ATOM 0 HD2 ARG A 37 2.884 11.788 -0.946 1.00 0.98 H new ATOM 0 HD3 ARG A 37 3.135 10.273 -1.791 1.00 0.98 H new ATOM 0 HE ARG A 37 0.407 11.215 -2.106 1.00 1.73 H new ATOM 0 HH11 ARG A 37 3.733 11.643 -3.218 1.00 1.73 H new ATOM 0 HH12 ARG A 37 3.247 12.269 -4.797 1.00 1.73 H new ATOM 0 HH21 ARG A 37 -0.207 12.019 -4.137 1.00 3.30 H new ATOM 0 HH22 ARG A 37 1.026 12.481 -5.315 1.00 3.30 H new ATOM 494 N ASP A 38 -0.254 8.023 1.113 1.00 0.48 N ATOM 495 CA ASP A 38 -1.007 6.864 0.655 1.00 0.48 C ATOM 496 C ASP A 38 -2.030 6.433 1.696 1.00 0.54 C ATOM 497 O ASP A 38 -3.221 6.358 1.407 1.00 0.59 O ATOM 498 CB ASP A 38 -0.061 5.706 0.339 1.00 0.53 C ATOM 499 CG ASP A 38 0.941 6.055 -0.744 1.00 0.58 C ATOM 500 OD1 ASP A 38 2.032 6.558 -0.403 1.00 0.52 O ATOM 501 OD2 ASP A 38 0.635 5.825 -1.932 1.00 0.78 O ATOM 0 H ASP A 38 0.735 7.840 1.285 1.00 0.48 H new ATOM 0 HA ASP A 38 -1.539 7.145 -0.254 1.00 0.48 H new ATOM 0 HB2 ASP A 38 0.473 5.419 1.245 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -0.644 4.840 0.025 1.00 0.53 H new ATOM 506 N VAL A 39 -1.564 6.152 2.908 1.00 0.64 N ATOM 507 CA VAL A 39 -2.449 5.726 3.988 1.00 0.83 C ATOM 508 C VAL A 39 -3.542 6.757 4.252 1.00 0.85 C ATOM 509 O VAL A 39 -4.646 6.410 4.678 1.00 0.96 O ATOM 510 CB VAL A 39 -1.665 5.472 5.292 1.00 1.05 C ATOM 511 CG1 VAL A 39 -0.857 6.699 5.682 1.00 2.01 C ATOM 512 CG2 VAL A 39 -2.604 5.072 6.418 1.00 1.87 C ATOM 0 H VAL A 39 -0.579 6.211 3.168 1.00 0.64 H new ATOM 0 HA VAL A 39 -2.911 4.793 3.664 1.00 0.83 H new ATOM 0 HB VAL A 39 -0.974 4.648 5.115 1.00 1.05 H new ATOM 0 HG11 VAL A 39 -0.312 6.498 6.604 1.00 2.01 H new ATOM 0 HG12 VAL A 39 -0.150 6.937 4.887 1.00 2.01 H new ATOM 0 HG13 VAL A 39 -1.529 7.544 5.835 1.00 2.01 H new ATOM 0 HG21 VAL A 39 -2.029 4.898 7.327 1.00 1.87 H new ATOM 0 HG22 VAL A 39 -3.325 5.871 6.592 1.00 1.87 H new ATOM 0 HG23 VAL A 39 -3.133 4.160 6.144 1.00 1.87 H new ATOM 522 N LYS A 40 -3.237 8.022 3.993 1.00 0.86 N ATOM 523 CA LYS A 40 -4.195 9.097 4.214 1.00 1.02 C ATOM 524 C LYS A 40 -5.349 9.038 3.215 1.00 0.90 C ATOM 525 O LYS A 40 -6.516 9.103 3.602 1.00 0.89 O ATOM 526 CB LYS A 40 -3.496 10.453 4.124 1.00 1.22 C ATOM 527 CG LYS A 40 -2.699 10.812 5.368 1.00 1.48 C ATOM 528 CD LYS A 40 -1.966 12.137 5.204 1.00 2.10 C ATOM 529 CE LYS A 40 -2.936 13.305 5.100 1.00 2.76 C ATOM 530 NZ LYS A 40 -3.795 13.424 6.311 1.00 3.34 N ATOM 0 H LYS A 40 -2.334 8.328 3.630 1.00 0.86 H new ATOM 0 HA LYS A 40 -4.611 8.969 5.213 1.00 1.02 H new ATOM 0 HB2 LYS A 40 -2.828 10.451 3.263 1.00 1.22 H new ATOM 0 HB3 LYS A 40 -4.243 11.226 3.946 1.00 1.22 H new ATOM 0 HG2 LYS A 40 -3.369 10.871 6.225 1.00 1.48 H new ATOM 0 HG3 LYS A 40 -1.979 10.021 5.580 1.00 1.48 H new ATOM 0 HD2 LYS A 40 -1.299 12.292 6.052 1.00 2.10 H new ATOM 0 HD3 LYS A 40 -1.343 12.100 4.311 1.00 2.10 H new ATOM 0 HE2 LYS A 40 -2.377 14.230 4.960 1.00 2.76 H new ATOM 0 HE3 LYS A 40 -3.566 13.177 4.220 1.00 2.76 H new ATOM 0 HZ1 LYS A 40 -4.227 14.370 6.338 1.00 3.34 H new ATOM 0 HZ2 LYS A 40 -4.543 12.702 6.278 1.00 3.34 H new ATOM 0 HZ3 LYS A 40 -3.215 13.284 7.163 1.00 3.34 H new ATOM 544 N LEU A 41 -5.022 8.917 1.930 1.00 0.84 N ATOM 545 CA LEU A 41 -6.044 8.872 0.887 1.00 0.82 C ATOM 546 C LEU A 41 -6.097 7.510 0.203 1.00 0.75 C ATOM 547 O LEU A 41 -6.523 7.409 -0.948 1.00 0.82 O ATOM 548 CB LEU A 41 -5.793 9.967 -0.156 1.00 0.93 C ATOM 549 CG LEU A 41 -6.109 11.393 0.300 1.00 1.40 C ATOM 550 CD1 LEU A 41 -5.072 11.885 1.298 1.00 2.44 C ATOM 551 CD2 LEU A 41 -6.182 12.329 -0.898 1.00 1.58 C ATOM 0 H LEU A 41 -4.064 8.849 1.588 1.00 0.84 H new ATOM 0 HA LEU A 41 -7.006 9.044 1.369 1.00 0.82 H new ATOM 0 HB2 LEU A 41 -4.747 9.924 -0.458 1.00 0.93 H new ATOM 0 HB3 LEU A 41 -6.390 9.746 -1.041 1.00 0.93 H new ATOM 0 HG LEU A 41 -7.080 11.386 0.796 1.00 1.40 H new ATOM 0 HD11 LEU A 41 -5.318 12.901 1.607 1.00 2.44 H new ATOM 0 HD12 LEU A 41 -5.067 11.231 2.170 1.00 2.44 H new ATOM 0 HD13 LEU A 41 -4.086 11.876 0.833 1.00 2.44 H new ATOM 0 HD21 LEU A 41 -6.408 13.339 -0.557 1.00 1.58 H new ATOM 0 HD22 LEU A 41 -5.225 12.327 -1.420 1.00 1.58 H new ATOM 0 HD23 LEU A 41 -6.966 11.992 -1.576 1.00 1.58 H new ATOM 563 N CYS A 42 -5.671 6.468 0.908 1.00 0.70 N ATOM 564 CA CYS A 42 -5.683 5.122 0.348 1.00 0.72 C ATOM 565 C CYS A 42 -7.069 4.797 -0.186 1.00 0.80 C ATOM 566 O CYS A 42 -7.221 4.313 -1.308 1.00 0.90 O ATOM 567 CB CYS A 42 -5.278 4.097 1.411 1.00 0.74 C ATOM 568 SG CYS A 42 -5.281 2.386 0.829 1.00 1.36 S ATOM 0 H CYS A 42 -5.315 6.528 1.862 1.00 0.70 H new ATOM 0 HA CYS A 42 -4.964 5.077 -0.470 1.00 0.72 H new ATOM 0 HB2 CYS A 42 -4.281 4.343 1.776 1.00 0.74 H new ATOM 0 HB3 CYS A 42 -5.958 4.182 2.259 1.00 0.74 H new ATOM 0 HG CYS A 42 -6.426 2.118 0.274 1.00 1.36 H new ATOM 574 N ALA A 43 -8.073 5.089 0.631 1.00 0.80 N ATOM 575 CA ALA A 43 -9.468 4.847 0.272 1.00 0.88 C ATOM 576 C ALA A 43 -10.396 5.235 1.417 1.00 0.91 C ATOM 577 O ALA A 43 -11.487 4.679 1.556 1.00 1.00 O ATOM 578 CB ALA A 43 -9.677 3.382 -0.088 1.00 0.93 C ATOM 0 H ALA A 43 -7.946 5.498 1.557 1.00 0.80 H new ATOM 0 HA ALA A 43 -9.706 5.464 -0.594 1.00 0.88 H new ATOM 0 HB1 ALA A 43 -10.721 3.218 -0.353 1.00 0.93 H new ATOM 0 HB2 ALA A 43 -9.042 3.121 -0.935 1.00 0.93 H new ATOM 0 HB3 ALA A 43 -9.417 2.757 0.766 1.00 0.93 H new ATOM 584 N PHE A 44 -9.955 6.192 2.234 1.00 0.88 N ATOM 585 CA PHE A 44 -10.726 6.643 3.378 1.00 0.96 C ATOM 586 C PHE A 44 -10.817 5.503 4.367 1.00 0.98 C ATOM 587 O PHE A 44 -11.603 5.532 5.315 1.00 1.08 O ATOM 588 CB PHE A 44 -12.120 7.110 2.957 1.00 1.09 C ATOM 589 CG PHE A 44 -12.103 8.210 1.933 1.00 1.35 C ATOM 590 CD1 PHE A 44 -11.971 9.533 2.322 1.00 1.56 C ATOM 591 CD2 PHE A 44 -12.220 7.918 0.584 1.00 2.14 C ATOM 592 CE1 PHE A 44 -11.954 10.547 1.382 1.00 2.50 C ATOM 593 CE2 PHE A 44 -12.203 8.928 -0.360 1.00 3.17 C ATOM 594 CZ PHE A 44 -12.074 10.244 0.041 1.00 3.34 C ATOM 0 H PHE A 44 -9.061 6.669 2.118 1.00 0.88 H new ATOM 0 HA PHE A 44 -10.230 7.497 3.839 1.00 0.96 H new ATOM 0 HB2 PHE A 44 -12.673 6.260 2.556 1.00 1.09 H new ATOM 0 HB3 PHE A 44 -12.660 7.454 3.839 1.00 1.09 H new ATOM 0 HD1 PHE A 44 -11.880 9.775 3.371 1.00 1.56 H new ATOM 0 HD2 PHE A 44 -12.326 6.891 0.266 1.00 2.14 H new ATOM 0 HE1 PHE A 44 -11.847 11.575 1.697 1.00 2.50 H new ATOM 0 HE2 PHE A 44 -12.290 8.689 -1.410 1.00 3.17 H new ATOM 0 HZ PHE A 44 -12.067 11.035 -0.694 1.00 3.34 H new ATOM 604 N GLU A 45 -9.986 4.493 4.127 1.00 0.92 N ATOM 605 CA GLU A 45 -9.950 3.316 4.967 1.00 0.99 C ATOM 606 C GLU A 45 -9.029 3.523 6.163 1.00 0.97 C ATOM 607 O GLU A 45 -9.402 3.243 7.302 1.00 1.07 O ATOM 608 CB GLU A 45 -9.506 2.092 4.160 1.00 1.00 C ATOM 609 CG GLU A 45 -10.472 1.713 3.049 1.00 1.10 C ATOM 610 CD GLU A 45 -11.847 1.346 3.573 1.00 1.50 C ATOM 611 OE1 GLU A 45 -12.070 0.154 3.873 1.00 1.51 O ATOM 612 OE2 GLU A 45 -12.701 2.251 3.681 1.00 2.12 O ATOM 0 H GLU A 45 -9.326 4.474 3.349 1.00 0.92 H new ATOM 0 HA GLU A 45 -10.959 3.141 5.341 1.00 0.99 H new ATOM 0 HB2 GLU A 45 -8.526 2.289 3.726 1.00 1.00 H new ATOM 0 HB3 GLU A 45 -9.391 1.244 4.835 1.00 1.00 H new ATOM 0 HG2 GLU A 45 -10.563 2.546 2.352 1.00 1.10 H new ATOM 0 HG3 GLU A 45 -10.064 0.872 2.489 1.00 1.10 H new ATOM 619 N ASP A 46 -7.822 4.011 5.896 1.00 0.88 N ATOM 620 CA ASP A 46 -6.846 4.251 6.950 1.00 0.88 C ATOM 621 C ASP A 46 -6.527 5.738 7.065 1.00 0.92 C ATOM 622 O ASP A 46 -5.445 6.118 7.509 1.00 1.04 O ATOM 623 CB ASP A 46 -5.566 3.460 6.680 1.00 0.89 C ATOM 624 CG ASP A 46 -5.814 1.964 6.622 1.00 1.08 C ATOM 625 OD1 ASP A 46 -6.093 1.451 5.517 1.00 1.46 O ATOM 626 OD2 ASP A 46 -5.724 1.306 7.680 1.00 1.25 O ATOM 0 H ASP A 46 -7.497 4.248 4.958 1.00 0.88 H new ATOM 0 HA ASP A 46 -7.277 3.916 7.894 1.00 0.88 H new ATOM 0 HB2 ASP A 46 -5.130 3.790 5.737 1.00 0.89 H new ATOM 0 HB3 ASP A 46 -4.837 3.675 7.461 1.00 0.89 H new ATOM 631 N ALA A 47 -7.480 6.574 6.662 1.00 0.92 N ATOM 632 CA ALA A 47 -7.306 8.020 6.724 1.00 1.08 C ATOM 633 C ALA A 47 -7.156 8.491 8.167 1.00 1.29 C ATOM 634 O ALA A 47 -6.721 9.615 8.421 1.00 1.56 O ATOM 635 CB ALA A 47 -8.479 8.722 6.056 1.00 1.03 C ATOM 0 H ALA A 47 -8.381 6.274 6.289 1.00 0.92 H new ATOM 0 HA ALA A 47 -6.392 8.276 6.188 1.00 1.08 H new ATOM 0 HB1 ALA A 47 -8.336 9.801 6.110 1.00 1.03 H new ATOM 0 HB2 ALA A 47 -8.540 8.416 5.012 1.00 1.03 H new ATOM 0 HB3 ALA A 47 -9.403 8.453 6.567 1.00 1.03 H new ATOM 641 N ASP A 48 -7.522 7.626 9.108 1.00 1.28 N ATOM 642 CA ASP A 48 -7.427 7.951 10.528 1.00 1.56 C ATOM 643 C ASP A 48 -6.128 7.413 11.121 1.00 1.69 C ATOM 644 O ASP A 48 -5.795 7.695 12.273 1.00 2.01 O ATOM 645 CB ASP A 48 -8.627 7.375 11.283 1.00 1.64 C ATOM 646 CG ASP A 48 -8.635 7.765 12.749 1.00 1.85 C ATOM 647 OD1 ASP A 48 -9.162 8.850 13.071 1.00 1.99 O ATOM 648 OD2 ASP A 48 -8.115 6.984 13.573 1.00 2.25 O ATOM 0 H ASP A 48 -7.887 6.694 8.913 1.00 1.28 H new ATOM 0 HA ASP A 48 -7.429 9.036 10.631 1.00 1.56 H new ATOM 0 HB2 ASP A 48 -9.548 7.722 10.813 1.00 1.64 H new ATOM 0 HB3 ASP A 48 -8.616 6.288 11.200 1.00 1.64 H new ATOM 653 N HIS A 49 -5.401 6.637 10.319 1.00 1.50 N ATOM 654 CA HIS A 49 -4.133 6.049 10.745 1.00 1.64 C ATOM 655 C HIS A 49 -4.336 5.089 11.911 1.00 0.88 C ATOM 656 O HIS A 49 -4.566 5.510 13.045 1.00 1.32 O ATOM 657 CB HIS A 49 -3.136 7.144 11.135 1.00 2.44 C ATOM 658 CG HIS A 49 -2.868 8.129 10.040 1.00 3.38 C ATOM 659 ND1 HIS A 49 -1.753 8.068 9.230 1.00 4.27 N ATOM 660 CD2 HIS A 49 -3.575 9.207 9.623 1.00 3.89 C ATOM 661 CE1 HIS A 49 -1.787 9.066 8.364 1.00 5.11 C ATOM 662 NE2 HIS A 49 -2.882 9.770 8.582 1.00 4.87 N ATOM 0 H HIS A 49 -5.671 6.400 9.364 1.00 1.50 H new ATOM 0 HA HIS A 49 -3.729 5.486 9.904 1.00 1.64 H new ATOM 0 HB2 HIS A 49 -3.517 7.677 12.006 1.00 2.44 H new ATOM 0 HB3 HIS A 49 -2.196 6.679 11.432 1.00 2.44 H new ATOM 0 HD1 HIS A 49 -1.018 7.363 9.290 1.00 4.27 H new ATOM 0 HD2 HIS A 49 -4.510 9.558 10.034 1.00 3.89 H new ATOM 0 HE1 HIS A 49 -1.045 9.271 7.607 1.00 5.11 H new ATOM 671 N ARG A 50 -4.249 3.794 11.623 1.00 0.70 N ATOM 672 CA ARG A 50 -4.422 2.768 12.644 1.00 1.26 C ATOM 673 C ARG A 50 -3.121 2.532 13.407 1.00 0.98 C ATOM 674 O ARG A 50 -3.020 2.843 14.594 1.00 0.90 O ATOM 675 CB ARG A 50 -4.899 1.461 12.007 1.00 2.27 C ATOM 676 CG ARG A 50 -5.134 0.334 13.005 1.00 2.89 C ATOM 677 CD ARG A 50 -6.384 0.570 13.840 1.00 3.75 C ATOM 678 NE ARG A 50 -6.209 1.655 14.803 1.00 4.32 N ATOM 679 CZ ARG A 50 -7.175 2.094 15.604 1.00 5.26 C ATOM 680 NH1 ARG A 50 -8.381 1.543 15.559 1.00 5.76 N ATOM 681 NH2 ARG A 50 -6.936 3.084 16.453 1.00 5.96 N ATOM 0 H ARG A 50 -4.059 3.430 10.689 1.00 0.70 H new ATOM 0 HA ARG A 50 -5.176 3.117 13.350 1.00 1.26 H new ATOM 0 HB2 ARG A 50 -5.825 1.650 11.464 1.00 2.27 H new ATOM 0 HB3 ARG A 50 -4.161 1.135 11.274 1.00 2.27 H new ATOM 0 HG2 ARG A 50 -5.227 -0.611 12.470 1.00 2.89 H new ATOM 0 HG3 ARG A 50 -4.269 0.245 13.662 1.00 2.89 H new ATOM 0 HD2 ARG A 50 -7.220 0.803 13.181 1.00 3.75 H new ATOM 0 HD3 ARG A 50 -6.642 -0.346 14.371 1.00 3.75 H new ATOM 0 HE ARG A 50 -5.294 2.101 14.864 1.00 4.32 H new ATOM 0 HH11 ARG A 50 -8.569 0.780 14.909 1.00 5.76 H new ATOM 0 HH12 ARG A 50 -9.120 1.882 16.175 1.00 5.76 H new ATOM 0 HH21 ARG A 50 -6.010 3.510 16.492 1.00 5.96 H new ATOM 0 HH22 ARG A 50 -7.678 3.420 17.067 1.00 5.96 H new ATOM 695 N THR A 51 -2.127 1.983 12.714 1.00 0.87 N ATOM 696 CA THR A 51 -0.831 1.704 13.324 1.00 0.69 C ATOM 697 C THR A 51 0.262 1.644 12.260 1.00 0.61 C ATOM 698 O THR A 51 -0.012 1.356 11.098 1.00 0.59 O ATOM 699 CB THR A 51 -0.855 0.376 14.105 1.00 0.75 C ATOM 700 OG1 THR A 51 -2.009 0.325 14.952 1.00 0.99 O ATOM 701 CG2 THR A 51 0.399 0.214 14.949 1.00 0.92 C ATOM 0 H THR A 51 -2.194 1.723 11.730 1.00 0.87 H new ATOM 0 HA THR A 51 -0.616 2.516 14.019 1.00 0.69 H new ATOM 0 HB THR A 51 -0.894 -0.438 13.381 1.00 0.75 H new ATOM 0 HG1 THR A 51 -2.017 -0.523 15.443 1.00 0.99 H new ATOM 0 HG21 THR A 51 0.354 -0.732 15.489 1.00 0.92 H new ATOM 0 HG22 THR A 51 1.276 0.222 14.302 1.00 0.92 H new ATOM 0 HG23 THR A 51 0.467 1.036 15.662 1.00 0.92 H new ATOM 709 N TYR A 52 1.497 1.929 12.661 1.00 0.58 N ATOM 710 CA TYR A 52 2.624 1.910 11.733 1.00 0.55 C ATOM 711 C TYR A 52 2.854 0.519 11.137 1.00 0.47 C ATOM 712 O TYR A 52 3.048 0.385 9.928 1.00 0.45 O ATOM 713 CB TYR A 52 3.901 2.442 12.406 1.00 0.59 C ATOM 714 CG TYR A 52 4.506 1.553 13.483 1.00 0.55 C ATOM 715 CD1 TYR A 52 3.749 1.073 14.548 1.00 0.53 C ATOM 716 CD2 TYR A 52 5.855 1.221 13.440 1.00 0.56 C ATOM 717 CE1 TYR A 52 4.320 0.288 15.533 1.00 0.53 C ATOM 718 CE2 TYR A 52 6.430 0.434 14.420 1.00 0.56 C ATOM 719 CZ TYR A 52 5.660 -0.028 15.463 1.00 0.54 C ATOM 720 OH TYR A 52 6.230 -0.810 16.443 1.00 0.58 O ATOM 0 H TYR A 52 1.743 2.175 13.620 1.00 0.58 H new ATOM 0 HA TYR A 52 2.372 2.575 10.907 1.00 0.55 H new ATOM 0 HB2 TYR A 52 4.653 2.607 11.634 1.00 0.59 H new ATOM 0 HB3 TYR A 52 3.678 3.413 12.847 1.00 0.59 H new ATOM 0 HD1 TYR A 52 2.699 1.318 14.606 1.00 0.53 H new ATOM 0 HD2 TYR A 52 6.465 1.585 12.626 1.00 0.56 H new ATOM 0 HE1 TYR A 52 3.719 -0.076 16.353 1.00 0.53 H new ATOM 0 HE2 TYR A 52 7.479 0.183 14.368 1.00 0.56 H new ATOM 0 HH TYR A 52 7.181 -0.941 16.245 1.00 0.58 H new ATOM 730 N VAL A 53 2.826 -0.514 11.976 1.00 0.44 N ATOM 731 CA VAL A 53 3.030 -1.880 11.498 1.00 0.41 C ATOM 732 C VAL A 53 1.771 -2.428 10.835 1.00 0.41 C ATOM 733 O VAL A 53 1.851 -3.213 9.892 1.00 0.40 O ATOM 734 CB VAL A 53 3.463 -2.830 12.635 1.00 0.43 C ATOM 735 CG1 VAL A 53 3.599 -4.257 12.123 1.00 0.44 C ATOM 736 CG2 VAL A 53 4.773 -2.362 13.243 1.00 0.46 C ATOM 0 H VAL A 53 2.666 -0.434 12.980 1.00 0.44 H new ATOM 0 HA VAL A 53 3.832 -1.833 10.761 1.00 0.41 H new ATOM 0 HB VAL A 53 2.693 -2.814 13.406 1.00 0.43 H new ATOM 0 HG11 VAL A 53 3.905 -4.909 12.941 1.00 0.44 H new ATOM 0 HG12 VAL A 53 2.641 -4.595 11.728 1.00 0.44 H new ATOM 0 HG13 VAL A 53 4.349 -4.290 11.333 1.00 0.44 H new ATOM 0 HG21 VAL A 53 5.066 -3.041 14.043 1.00 0.46 H new ATOM 0 HG22 VAL A 53 5.547 -2.350 12.475 1.00 0.46 H new ATOM 0 HG23 VAL A 53 4.648 -1.358 13.647 1.00 0.46 H new ATOM 746 N ASP A 54 0.607 -2.015 11.328 1.00 0.45 N ATOM 747 CA ASP A 54 -0.659 -2.473 10.760 1.00 0.50 C ATOM 748 C ASP A 54 -0.845 -1.914 9.353 1.00 0.49 C ATOM 749 O ASP A 54 -1.233 -2.633 8.430 1.00 0.51 O ATOM 750 CB ASP A 54 -1.831 -2.058 11.651 1.00 0.58 C ATOM 751 CG ASP A 54 -1.877 -2.847 12.946 1.00 0.63 C ATOM 752 OD1 ASP A 54 -0.970 -2.666 13.785 1.00 0.65 O ATOM 753 OD2 ASP A 54 -2.819 -3.649 13.117 1.00 0.71 O ATOM 0 H ASP A 54 0.513 -1.370 12.112 1.00 0.45 H new ATOM 0 HA ASP A 54 -0.634 -3.561 10.704 1.00 0.50 H new ATOM 0 HB2 ASP A 54 -1.753 -0.995 11.878 1.00 0.58 H new ATOM 0 HB3 ASP A 54 -2.765 -2.200 11.108 1.00 0.58 H new ATOM 758 N LEU A 55 -0.562 -0.625 9.197 1.00 0.49 N ATOM 759 CA LEU A 55 -0.683 0.034 7.904 1.00 0.52 C ATOM 760 C LEU A 55 0.321 -0.557 6.923 1.00 0.46 C ATOM 761 O LEU A 55 -0.045 -0.994 5.828 1.00 0.48 O ATOM 762 CB LEU A 55 -0.470 1.546 8.057 1.00 0.60 C ATOM 763 CG LEU A 55 -0.511 2.376 6.763 1.00 0.86 C ATOM 764 CD1 LEU A 55 0.840 2.367 6.065 1.00 1.37 C ATOM 765 CD2 LEU A 55 -1.600 1.870 5.824 1.00 1.69 C ATOM 0 H LEU A 55 -0.247 -0.016 9.952 1.00 0.49 H new ATOM 0 HA LEU A 55 -1.687 -0.131 7.513 1.00 0.52 H new ATOM 0 HB2 LEU A 55 -1.232 1.932 8.735 1.00 0.60 H new ATOM 0 HB3 LEU A 55 0.495 1.708 8.537 1.00 0.60 H new ATOM 0 HG LEU A 55 -0.746 3.405 7.037 1.00 0.86 H new ATOM 0 HD11 LEU A 55 0.782 2.961 5.153 1.00 1.37 H new ATOM 0 HD12 LEU A 55 1.595 2.791 6.727 1.00 1.37 H new ATOM 0 HD13 LEU A 55 1.113 1.342 5.813 1.00 1.37 H new ATOM 0 HD21 LEU A 55 -1.608 2.474 4.917 1.00 1.69 H new ATOM 0 HD22 LEU A 55 -1.403 0.830 5.566 1.00 1.69 H new ATOM 0 HD23 LEU A 55 -2.569 1.944 6.317 1.00 1.69 H new ATOM 777 N LYS A 56 1.591 -0.572 7.321 1.00 0.45 N ATOM 778 CA LYS A 56 2.636 -1.127 6.474 1.00 0.48 C ATOM 779 C LYS A 56 2.296 -2.568 6.123 1.00 0.44 C ATOM 780 O LYS A 56 2.697 -3.073 5.079 1.00 0.47 O ATOM 781 CB LYS A 56 3.998 -1.056 7.171 1.00 0.53 C ATOM 782 CG LYS A 56 4.233 -2.173 8.174 1.00 0.84 C ATOM 783 CD LYS A 56 4.937 -3.361 7.535 1.00 1.59 C ATOM 784 CE LYS A 56 5.471 -4.322 8.583 1.00 2.49 C ATOM 785 NZ LYS A 56 6.158 -5.491 7.967 1.00 3.41 N ATOM 0 H LYS A 56 1.916 -0.209 8.217 1.00 0.45 H new ATOM 0 HA LYS A 56 2.695 -0.538 5.559 1.00 0.48 H new ATOM 0 HB2 LYS A 56 4.784 -1.087 6.416 1.00 0.53 H new ATOM 0 HB3 LYS A 56 4.084 -0.097 7.682 1.00 0.53 H new ATOM 0 HG2 LYS A 56 4.832 -1.798 9.004 1.00 0.84 H new ATOM 0 HG3 LYS A 56 3.279 -2.496 8.590 1.00 0.84 H new ATOM 0 HD2 LYS A 56 4.243 -3.886 6.878 1.00 1.59 H new ATOM 0 HD3 LYS A 56 5.759 -3.007 6.913 1.00 1.59 H new ATOM 0 HE2 LYS A 56 6.166 -3.796 9.237 1.00 2.49 H new ATOM 0 HE3 LYS A 56 4.649 -4.672 9.207 1.00 2.49 H new ATOM 0 HZ1 LYS A 56 6.281 -6.237 8.681 1.00 3.41 H new ATOM 0 HZ2 LYS A 56 5.584 -5.856 7.180 1.00 3.41 H new ATOM 0 HZ3 LYS A 56 7.089 -5.197 7.609 1.00 3.41 H new ATOM 799 N ASP A 57 1.560 -3.228 7.018 1.00 0.42 N ATOM 800 CA ASP A 57 1.145 -4.605 6.799 1.00 0.44 C ATOM 801 C ASP A 57 0.231 -4.670 5.590 1.00 0.43 C ATOM 802 O ASP A 57 0.361 -5.552 4.744 1.00 0.46 O ATOM 803 CB ASP A 57 0.416 -5.153 8.025 1.00 0.49 C ATOM 804 CG ASP A 57 0.244 -6.660 7.969 1.00 1.12 C ATOM 805 OD1 ASP A 57 1.140 -7.378 8.461 1.00 0.98 O ATOM 806 OD2 ASP A 57 -0.786 -7.119 7.436 1.00 2.08 O ATOM 0 H ASP A 57 1.241 -2.827 7.900 1.00 0.42 H new ATOM 0 HA ASP A 57 2.032 -5.214 6.625 1.00 0.44 H new ATOM 0 HB2 ASP A 57 0.971 -4.886 8.924 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -0.563 -4.681 8.104 1.00 0.49 H new ATOM 811 N LYS A 58 -0.702 -3.726 5.526 1.00 0.43 N ATOM 812 CA LYS A 58 -1.633 -3.648 4.411 1.00 0.46 C ATOM 813 C LYS A 58 -0.870 -3.476 3.104 1.00 0.45 C ATOM 814 O LYS A 58 -1.299 -3.953 2.053 1.00 0.48 O ATOM 815 CB LYS A 58 -2.608 -2.485 4.610 1.00 0.51 C ATOM 816 CG LYS A 58 -3.466 -2.611 5.861 1.00 1.15 C ATOM 817 CD LYS A 58 -4.393 -3.816 5.786 1.00 1.80 C ATOM 818 CE LYS A 58 -5.241 -3.943 7.040 1.00 2.25 C ATOM 819 NZ LYS A 58 -6.150 -5.121 6.979 1.00 3.01 N ATOM 0 H LYS A 58 -0.832 -3.004 6.235 1.00 0.43 H new ATOM 0 HA LYS A 58 -2.204 -4.576 4.367 1.00 0.46 H new ATOM 0 HB2 LYS A 58 -2.043 -1.554 4.660 1.00 0.51 H new ATOM 0 HB3 LYS A 58 -3.260 -2.416 3.739 1.00 0.51 H new ATOM 0 HG2 LYS A 58 -2.823 -2.700 6.736 1.00 1.15 H new ATOM 0 HG3 LYS A 58 -4.057 -1.704 5.990 1.00 1.15 H new ATOM 0 HD2 LYS A 58 -5.041 -3.724 4.915 1.00 1.80 H new ATOM 0 HD3 LYS A 58 -3.803 -4.723 5.651 1.00 1.80 H new ATOM 0 HE2 LYS A 58 -4.591 -4.031 7.910 1.00 2.25 H new ATOM 0 HE3 LYS A 58 -5.831 -3.036 7.173 1.00 2.25 H new ATOM 0 HZ1 LYS A 58 -6.711 -5.172 7.853 1.00 3.01 H new ATOM 0 HZ2 LYS A 58 -6.788 -5.025 6.163 1.00 3.01 H new ATOM 0 HZ3 LYS A 58 -5.587 -5.989 6.878 1.00 3.01 H new ATOM 833 N TRP A 59 0.268 -2.788 3.182 1.00 0.42 N ATOM 834 CA TRP A 59 1.112 -2.559 2.009 1.00 0.42 C ATOM 835 C TRP A 59 2.003 -3.777 1.763 1.00 0.39 C ATOM 836 O TRP A 59 2.352 -4.094 0.624 1.00 0.43 O ATOM 837 CB TRP A 59 1.936 -1.275 2.210 1.00 0.44 C ATOM 838 CG TRP A 59 3.395 -1.383 1.867 1.00 0.36 C ATOM 839 CD1 TRP A 59 4.369 -1.997 2.602 1.00 0.28 C ATOM 840 CD2 TRP A 59 4.051 -0.834 0.716 1.00 0.47 C ATOM 841 NE1 TRP A 59 5.587 -1.865 1.979 1.00 0.34 N ATOM 842 CE2 TRP A 59 5.418 -1.157 0.819 1.00 0.45 C ATOM 843 CE3 TRP A 59 3.617 -0.103 -0.394 1.00 0.64 C ATOM 844 CZ2 TRP A 59 6.350 -0.774 -0.142 1.00 0.58 C ATOM 845 CZ3 TRP A 59 4.544 0.276 -1.347 1.00 0.75 C ATOM 846 CH2 TRP A 59 5.895 -0.060 -1.217 1.00 0.72 C ATOM 0 H TRP A 59 0.627 -2.379 4.045 1.00 0.42 H new ATOM 0 HA TRP A 59 0.491 -2.423 1.124 1.00 0.42 H new ATOM 0 HB2 TRP A 59 1.496 -0.483 1.604 1.00 0.44 H new ATOM 0 HB3 TRP A 59 1.847 -0.966 3.252 1.00 0.44 H new ATOM 0 HD1 TRP A 59 4.206 -2.512 3.537 1.00 0.28 H new ATOM 0 HE1 TRP A 59 6.473 -2.234 2.324 1.00 0.34 H new ATOM 0 HE3 TRP A 59 2.576 0.161 -0.505 1.00 0.64 H new ATOM 0 HZ2 TRP A 59 7.394 -1.031 -0.043 1.00 0.58 H new ATOM 0 HZ3 TRP A 59 4.219 0.842 -2.207 1.00 0.75 H new ATOM 0 HH2 TRP A 59 6.593 0.250 -1.980 1.00 0.72 H new ATOM 857 N LYS A 60 2.352 -4.454 2.850 1.00 0.36 N ATOM 858 CA LYS A 60 3.184 -5.649 2.796 1.00 0.35 C ATOM 859 C LYS A 60 2.422 -6.790 2.132 1.00 0.36 C ATOM 860 O LYS A 60 2.990 -7.577 1.377 1.00 0.38 O ATOM 861 CB LYS A 60 3.619 -6.052 4.211 1.00 0.37 C ATOM 862 CG LYS A 60 4.139 -7.477 4.323 1.00 0.91 C ATOM 863 CD LYS A 60 3.047 -8.435 4.778 1.00 1.11 C ATOM 864 CE LYS A 60 3.551 -9.868 4.844 1.00 0.88 C ATOM 865 NZ LYS A 60 4.735 -9.999 5.734 1.00 1.68 N ATOM 0 H LYS A 60 2.066 -4.190 3.793 1.00 0.36 H new ATOM 0 HA LYS A 60 4.074 -5.433 2.204 1.00 0.35 H new ATOM 0 HB2 LYS A 60 4.396 -5.366 4.549 1.00 0.37 H new ATOM 0 HB3 LYS A 60 2.772 -5.932 4.887 1.00 0.37 H new ATOM 0 HG2 LYS A 60 4.529 -7.800 3.358 1.00 0.91 H new ATOM 0 HG3 LYS A 60 4.969 -7.508 5.029 1.00 0.91 H new ATOM 0 HD2 LYS A 60 2.682 -8.132 5.759 1.00 1.11 H new ATOM 0 HD3 LYS A 60 2.202 -8.377 4.092 1.00 1.11 H new ATOM 0 HE2 LYS A 60 2.753 -10.517 5.204 1.00 0.88 H new ATOM 0 HE3 LYS A 60 3.811 -10.208 3.842 1.00 0.88 H new ATOM 0 HZ1 LYS A 60 4.996 -11.002 5.819 1.00 1.68 H new ATOM 0 HZ2 LYS A 60 5.532 -9.466 5.331 1.00 1.68 H new ATOM 0 HZ3 LYS A 60 4.506 -9.620 6.675 1.00 1.68 H new ATOM 879 N THR A 61 1.130 -6.865 2.427 1.00 0.36 N ATOM 880 CA THR A 61 0.272 -7.895 1.856 1.00 0.40 C ATOM 881 C THR A 61 -0.181 -7.462 0.474 1.00 0.46 C ATOM 882 O THR A 61 -0.484 -8.287 -0.387 1.00 0.53 O ATOM 883 CB THR A 61 -0.961 -8.168 2.738 1.00 0.42 C ATOM 884 OG1 THR A 61 -1.739 -9.233 2.178 1.00 1.20 O ATOM 885 CG2 THR A 61 -1.823 -6.922 2.869 1.00 1.00 C ATOM 0 H THR A 61 0.653 -6.223 3.060 1.00 0.36 H new ATOM 0 HA THR A 61 0.849 -8.817 1.795 1.00 0.40 H new ATOM 0 HB THR A 61 -0.611 -8.454 3.730 1.00 0.42 H new ATOM 0 HG1 THR A 61 -2.520 -9.401 2.746 1.00 1.20 H new ATOM 0 HG21 THR A 61 -2.687 -7.142 3.496 1.00 1.00 H new ATOM 0 HG22 THR A 61 -1.239 -6.122 3.323 1.00 1.00 H new ATOM 0 HG23 THR A 61 -2.162 -6.609 1.882 1.00 1.00 H new ATOM 893 N LEU A 62 -0.227 -6.150 0.282 1.00 0.45 N ATOM 894 CA LEU A 62 -0.609 -5.570 -0.991 1.00 0.53 C ATOM 895 C LEU A 62 0.359 -6.049 -2.070 1.00 0.53 C ATOM 896 O LEU A 62 -0.051 -6.445 -3.161 1.00 0.63 O ATOM 897 CB LEU A 62 -0.618 -4.034 -0.858 1.00 0.57 C ATOM 898 CG LEU A 62 -0.578 -3.209 -2.152 1.00 0.60 C ATOM 899 CD1 LEU A 62 0.844 -3.122 -2.682 1.00 0.99 C ATOM 900 CD2 LEU A 62 -1.522 -3.780 -3.203 1.00 1.34 C ATOM 0 H LEU A 62 -0.001 -5.464 1.003 1.00 0.45 H new ATOM 0 HA LEU A 62 -1.611 -5.887 -1.280 1.00 0.53 H new ATOM 0 HB2 LEU A 62 -1.514 -3.750 -0.306 1.00 0.57 H new ATOM 0 HB3 LEU A 62 0.238 -3.744 -0.248 1.00 0.57 H new ATOM 0 HG LEU A 62 -0.920 -2.200 -1.921 1.00 0.60 H new ATOM 0 HD11 LEU A 62 0.855 -2.534 -3.600 1.00 0.99 H new ATOM 0 HD12 LEU A 62 1.481 -2.645 -1.937 1.00 0.99 H new ATOM 0 HD13 LEU A 62 1.217 -4.125 -2.889 1.00 0.99 H new ATOM 0 HD21 LEU A 62 -1.470 -3.173 -4.107 1.00 1.34 H new ATOM 0 HD22 LEU A 62 -1.230 -4.804 -3.436 1.00 1.34 H new ATOM 0 HD23 LEU A 62 -2.542 -3.772 -2.819 1.00 1.34 H new ATOM 912 N VAL A 63 1.649 -6.029 -1.744 1.00 0.45 N ATOM 913 CA VAL A 63 2.678 -6.478 -2.674 1.00 0.46 C ATOM 914 C VAL A 63 2.780 -8.003 -2.675 1.00 0.48 C ATOM 915 O VAL A 63 2.875 -8.625 -3.731 1.00 0.56 O ATOM 916 CB VAL A 63 4.057 -5.875 -2.336 1.00 0.43 C ATOM 917 CG1 VAL A 63 4.065 -4.378 -2.602 1.00 0.48 C ATOM 918 CG2 VAL A 63 4.433 -6.164 -0.889 1.00 0.37 C ATOM 0 H VAL A 63 2.005 -5.707 -0.844 1.00 0.45 H new ATOM 0 HA VAL A 63 2.383 -6.132 -3.665 1.00 0.46 H new ATOM 0 HB VAL A 63 4.801 -6.343 -2.981 1.00 0.43 H new ATOM 0 HG11 VAL A 63 5.046 -3.970 -2.358 1.00 0.48 H new ATOM 0 HG12 VAL A 63 3.847 -4.194 -3.654 1.00 0.48 H new ATOM 0 HG13 VAL A 63 3.307 -3.895 -1.985 1.00 0.48 H new ATOM 0 HG21 VAL A 63 5.409 -5.729 -0.673 1.00 0.37 H new ATOM 0 HG22 VAL A 63 3.687 -5.728 -0.225 1.00 0.37 H new ATOM 0 HG23 VAL A 63 4.473 -7.242 -0.732 1.00 0.37 H new ATOM 928 N HIS A 64 2.758 -8.594 -1.481 1.00 0.45 N ATOM 929 CA HIS A 64 2.840 -10.045 -1.334 1.00 0.50 C ATOM 930 C HIS A 64 1.758 -10.744 -2.155 1.00 0.56 C ATOM 931 O HIS A 64 1.976 -11.833 -2.690 1.00 0.60 O ATOM 932 CB HIS A 64 2.715 -10.420 0.148 1.00 0.55 C ATOM 933 CG HIS A 64 1.946 -11.683 0.410 1.00 0.67 C ATOM 934 ND1 HIS A 64 2.530 -12.933 0.420 1.00 1.20 N ATOM 935 CD2 HIS A 64 0.633 -11.882 0.680 1.00 0.97 C ATOM 936 CE1 HIS A 64 1.608 -13.844 0.684 1.00 1.52 C ATOM 937 NE2 HIS A 64 0.451 -13.232 0.846 1.00 1.26 N ATOM 0 H HIS A 64 2.684 -8.087 -0.599 1.00 0.45 H new ATOM 0 HA HIS A 64 3.808 -10.378 -1.709 1.00 0.50 H new ATOM 0 HB2 HIS A 64 3.715 -10.525 0.568 1.00 0.55 H new ATOM 0 HB3 HIS A 64 2.231 -9.599 0.678 1.00 0.55 H new ATOM 0 HD2 HIS A 64 -0.129 -11.120 0.751 1.00 0.97 H new ATOM 0 HE1 HIS A 64 1.774 -14.909 0.755 1.00 1.52 H new ATOM 0 HE2 HIS A 64 -0.436 -13.688 1.060 1.00 1.26 H new ATOM 946 N THR A 65 0.598 -10.110 -2.252 1.00 0.59 N ATOM 947 CA THR A 65 -0.525 -10.670 -2.997 1.00 0.68 C ATOM 948 C THR A 65 -0.506 -10.213 -4.454 1.00 0.66 C ATOM 949 O THR A 65 -1.163 -10.809 -5.308 1.00 0.71 O ATOM 950 CB THR A 65 -1.868 -10.272 -2.357 1.00 0.78 C ATOM 951 OG1 THR A 65 -1.856 -10.586 -0.960 1.00 1.47 O ATOM 952 CG2 THR A 65 -3.029 -10.994 -3.027 1.00 1.74 C ATOM 0 H THR A 65 0.408 -9.204 -1.823 1.00 0.59 H new ATOM 0 HA THR A 65 -0.421 -11.755 -2.965 1.00 0.68 H new ATOM 0 HB THR A 65 -2.001 -9.199 -2.492 1.00 0.78 H new ATOM 0 HG1 THR A 65 -1.403 -9.870 -0.468 1.00 1.47 H new ATOM 0 HG21 THR A 65 -3.965 -10.694 -2.555 1.00 1.74 H new ATOM 0 HG22 THR A 65 -3.057 -10.735 -4.085 1.00 1.74 H new ATOM 0 HG23 THR A 65 -2.898 -12.071 -2.921 1.00 1.74 H new ATOM 960 N ALA A 66 0.250 -9.154 -4.732 1.00 0.61 N ATOM 961 CA ALA A 66 0.347 -8.615 -6.085 1.00 0.62 C ATOM 962 C ALA A 66 0.696 -9.703 -7.097 1.00 0.64 C ATOM 963 O ALA A 66 -0.191 -10.285 -7.722 1.00 0.63 O ATOM 964 CB ALA A 66 1.370 -7.491 -6.136 1.00 0.64 C ATOM 0 H ALA A 66 0.804 -8.652 -4.038 1.00 0.61 H new ATOM 0 HA ALA A 66 -0.630 -8.214 -6.355 1.00 0.62 H new ATOM 0 HB1 ALA A 66 1.430 -7.100 -7.152 1.00 0.64 H new ATOM 0 HB2 ALA A 66 1.068 -6.693 -5.457 1.00 0.64 H new ATOM 0 HB3 ALA A 66 2.346 -7.873 -5.836 1.00 0.64 H new ATOM 970 N LYS A 67 1.989 -9.975 -7.254 1.00 0.70 N ATOM 971 CA LYS A 67 2.446 -10.994 -8.196 1.00 0.76 C ATOM 972 C LYS A 67 3.731 -11.657 -7.711 1.00 0.87 C ATOM 973 O LYS A 67 4.420 -12.328 -8.478 1.00 0.98 O ATOM 974 CB LYS A 67 2.674 -10.381 -9.581 1.00 0.80 C ATOM 975 CG LYS A 67 1.403 -9.874 -10.245 1.00 1.12 C ATOM 976 CD LYS A 67 1.692 -9.267 -11.608 1.00 1.86 C ATOM 977 CE LYS A 67 0.424 -8.751 -12.269 1.00 2.50 C ATOM 978 NZ LYS A 67 0.699 -8.151 -13.603 1.00 3.49 N ATOM 0 H LYS A 67 2.737 -9.506 -6.743 1.00 0.70 H new ATOM 0 HA LYS A 67 1.668 -11.754 -8.263 1.00 0.76 H new ATOM 0 HB2 LYS A 67 3.380 -9.555 -9.491 1.00 0.80 H new ATOM 0 HB3 LYS A 67 3.137 -11.127 -10.227 1.00 0.80 H new ATOM 0 HG2 LYS A 67 0.695 -10.696 -10.354 1.00 1.12 H new ATOM 0 HG3 LYS A 67 0.930 -9.128 -9.606 1.00 1.12 H new ATOM 0 HD2 LYS A 67 2.405 -8.450 -11.500 1.00 1.86 H new ATOM 0 HD3 LYS A 67 2.159 -10.015 -12.249 1.00 1.86 H new ATOM 0 HE2 LYS A 67 -0.287 -9.570 -12.379 1.00 2.50 H new ATOM 0 HE3 LYS A 67 -0.044 -8.006 -11.625 1.00 2.50 H new ATOM 0 HZ1 LYS A 67 -0.191 -7.811 -14.021 1.00 3.49 H new ATOM 0 HZ2 LYS A 67 1.358 -7.354 -13.496 1.00 3.49 H new ATOM 0 HZ3 LYS A 67 1.122 -8.868 -14.226 1.00 3.49 H new ATOM 1184 N GLN A 80 9.547 -14.562 3.208 1.00 0.50 N ATOM 1185 CA GLN A 80 10.431 -13.528 3.735 1.00 0.52 C ATOM 1186 C GLN A 80 10.608 -12.403 2.723 1.00 0.45 C ATOM 1187 O GLN A 80 10.841 -11.252 3.089 1.00 0.47 O ATOM 1188 CB GLN A 80 11.794 -14.128 4.075 1.00 0.60 C ATOM 1189 CG GLN A 80 12.651 -13.236 4.958 1.00 1.11 C ATOM 1190 CD GLN A 80 12.004 -12.954 6.301 1.00 1.46 C ATOM 1191 OE1 GLN A 80 11.262 -11.983 6.454 1.00 2.18 O ATOM 1192 NE2 GLN A 80 12.283 -13.803 7.282 1.00 2.00 N ATOM 0 HA GLN A 80 9.978 -13.119 4.638 1.00 0.52 H new ATOM 0 HB2 GLN A 80 11.645 -15.085 4.576 1.00 0.60 H new ATOM 0 HB3 GLN A 80 12.332 -14.333 3.149 1.00 0.60 H new ATOM 0 HG2 GLN A 80 13.619 -13.710 5.117 1.00 1.11 H new ATOM 0 HG3 GLN A 80 12.839 -12.293 4.444 1.00 1.11 H new ATOM 0 HE21 GLN A 80 12.903 -14.594 7.111 1.00 2.00 H new ATOM 0 HE22 GLN A 80 11.877 -13.664 8.207 1.00 2.00 H new ATOM 1201 N GLU A 81 10.498 -12.759 1.450 1.00 0.40 N ATOM 1202 CA GLU A 81 10.647 -11.803 0.355 1.00 0.40 C ATOM 1203 C GLU A 81 9.761 -10.574 0.547 1.00 0.36 C ATOM 1204 O GLU A 81 10.163 -9.455 0.225 1.00 0.40 O ATOM 1205 CB GLU A 81 10.310 -12.477 -0.975 1.00 0.45 C ATOM 1206 CG GLU A 81 11.325 -13.524 -1.402 1.00 0.54 C ATOM 1207 CD GLU A 81 10.973 -14.167 -2.728 1.00 1.18 C ATOM 1208 OE1 GLU A 81 11.405 -13.645 -3.776 1.00 1.84 O ATOM 1209 OE2 GLU A 81 10.263 -15.197 -2.718 1.00 1.53 O ATOM 0 H GLU A 81 10.304 -13.713 1.146 1.00 0.40 H new ATOM 0 HA GLU A 81 11.685 -11.469 0.349 1.00 0.40 H new ATOM 0 HB2 GLU A 81 9.329 -12.945 -0.897 1.00 0.45 H new ATOM 0 HB3 GLU A 81 10.239 -11.715 -1.751 1.00 0.45 H new ATOM 0 HG2 GLU A 81 12.309 -13.062 -1.476 1.00 0.54 H new ATOM 0 HG3 GLU A 81 11.392 -14.295 -0.634 1.00 0.54 H new ATOM 1216 N LEU A 82 8.559 -10.784 1.071 1.00 0.34 N ATOM 1217 CA LEU A 82 7.622 -9.697 1.287 1.00 0.34 C ATOM 1218 C LEU A 82 8.135 -8.730 2.352 1.00 0.34 C ATOM 1219 O LEU A 82 8.290 -7.540 2.092 1.00 0.45 O ATOM 1220 CB LEU A 82 6.249 -10.244 1.690 1.00 0.37 C ATOM 1221 CG LEU A 82 6.109 -11.769 1.753 1.00 0.75 C ATOM 1222 CD1 LEU A 82 4.821 -12.152 2.464 1.00 1.25 C ATOM 1223 CD2 LEU A 82 6.142 -12.371 0.356 1.00 1.50 C ATOM 0 H LEU A 82 8.213 -11.701 1.354 1.00 0.34 H new ATOM 0 HA LEU A 82 7.523 -9.150 0.349 1.00 0.34 H new ATOM 0 HB2 LEU A 82 5.995 -9.838 2.669 1.00 0.37 H new ATOM 0 HB3 LEU A 82 5.510 -9.863 0.985 1.00 0.37 H new ATOM 0 HG LEU A 82 6.952 -12.168 2.317 1.00 0.75 H new ATOM 0 HD11 LEU A 82 4.735 -13.238 2.501 1.00 1.25 H new ATOM 0 HD12 LEU A 82 4.833 -11.754 3.479 1.00 1.25 H new ATOM 0 HD13 LEU A 82 3.970 -11.739 1.923 1.00 1.25 H new ATOM 0 HD21 LEU A 82 6.041 -13.454 0.424 1.00 1.50 H new ATOM 0 HD22 LEU A 82 5.320 -11.966 -0.234 1.00 1.50 H new ATOM 0 HD23 LEU A 82 7.089 -12.124 -0.124 1.00 1.50 H new ATOM 1235 N LEU A 83 8.398 -9.245 3.547 1.00 0.32 N ATOM 1236 CA LEU A 83 8.895 -8.415 4.641 1.00 0.36 C ATOM 1237 C LEU A 83 10.206 -7.736 4.258 1.00 0.32 C ATOM 1238 O LEU A 83 10.483 -6.609 4.675 1.00 0.32 O ATOM 1239 CB LEU A 83 9.092 -9.257 5.905 1.00 0.47 C ATOM 1240 CG LEU A 83 7.804 -9.713 6.592 1.00 0.58 C ATOM 1241 CD1 LEU A 83 8.110 -10.724 7.685 1.00 0.69 C ATOM 1242 CD2 LEU A 83 7.055 -8.519 7.165 1.00 0.74 C ATOM 0 H LEU A 83 8.276 -10.230 3.784 1.00 0.32 H new ATOM 0 HA LEU A 83 8.152 -7.643 4.842 1.00 0.36 H new ATOM 0 HB2 LEU A 83 9.679 -10.139 5.647 1.00 0.47 H new ATOM 0 HB3 LEU A 83 9.680 -8.680 6.618 1.00 0.47 H new ATOM 0 HG LEU A 83 7.169 -10.194 5.848 1.00 0.58 H new ATOM 0 HD11 LEU A 83 7.181 -11.036 8.162 1.00 0.69 H new ATOM 0 HD12 LEU A 83 8.604 -11.592 7.249 1.00 0.69 H new ATOM 0 HD13 LEU A 83 8.765 -10.269 8.428 1.00 0.69 H new ATOM 0 HD21 LEU A 83 6.141 -8.862 7.650 1.00 0.74 H new ATOM 0 HD22 LEU A 83 7.685 -8.011 7.895 1.00 0.74 H new ATOM 0 HD23 LEU A 83 6.802 -7.828 6.361 1.00 0.74 H new ATOM 1254 N ASN A 84 11.004 -8.428 3.451 1.00 0.34 N ATOM 1255 CA ASN A 84 12.290 -7.906 3.006 1.00 0.35 C ATOM 1256 C ASN A 84 12.110 -6.632 2.190 1.00 0.32 C ATOM 1257 O ASN A 84 12.732 -5.610 2.475 1.00 0.33 O ATOM 1258 CB ASN A 84 13.030 -8.955 2.175 1.00 0.44 C ATOM 1259 CG ASN A 84 14.381 -8.467 1.691 1.00 0.51 C ATOM 1260 OD1 ASN A 84 15.396 -8.642 2.366 1.00 1.12 O ATOM 1261 ND2 ASN A 84 14.402 -7.850 0.513 1.00 1.33 N ATOM 0 H ASN A 84 10.781 -9.356 3.091 1.00 0.34 H new ATOM 0 HA ASN A 84 12.881 -7.668 3.891 1.00 0.35 H new ATOM 0 HB2 ASN A 84 13.166 -9.857 2.772 1.00 0.44 H new ATOM 0 HB3 ASN A 84 12.418 -9.231 1.316 1.00 0.44 H new ATOM 0 HD21 ASN A 84 15.283 -7.501 0.136 1.00 1.33 H new ATOM 0 HD22 ASN A 84 13.537 -7.726 -0.013 1.00 1.33 H new ATOM 1268 N ARG A 85 11.251 -6.697 1.176 1.00 0.35 N ATOM 1269 CA ARG A 85 11.000 -5.545 0.316 1.00 0.39 C ATOM 1270 C ARG A 85 10.259 -4.445 1.070 1.00 0.37 C ATOM 1271 O ARG A 85 10.267 -3.287 0.657 1.00 0.41 O ATOM 1272 CB ARG A 85 10.209 -5.960 -0.926 1.00 0.47 C ATOM 1273 CG ARG A 85 8.844 -6.552 -0.616 1.00 0.47 C ATOM 1274 CD ARG A 85 8.089 -6.900 -1.888 1.00 0.62 C ATOM 1275 NE ARG A 85 8.860 -7.789 -2.752 1.00 1.35 N ATOM 1276 CZ ARG A 85 9.073 -7.561 -4.043 1.00 1.52 C ATOM 1277 NH1 ARG A 85 8.572 -6.477 -4.623 1.00 1.32 N ATOM 1278 NH2 ARG A 85 9.789 -8.417 -4.760 1.00 2.40 N ATOM 0 H ARG A 85 10.719 -7.532 0.931 1.00 0.35 H new ATOM 0 HA ARG A 85 11.966 -5.150 0.000 1.00 0.39 H new ATOM 0 HB2 ARG A 85 10.079 -5.090 -1.570 1.00 0.47 H new ATOM 0 HB3 ARG A 85 10.791 -6.689 -1.489 1.00 0.47 H new ATOM 0 HG2 ARG A 85 8.964 -7.447 -0.006 1.00 0.47 H new ATOM 0 HG3 ARG A 85 8.262 -5.841 -0.029 1.00 0.47 H new ATOM 0 HD2 ARG A 85 7.143 -7.375 -1.630 1.00 0.62 H new ATOM 0 HD3 ARG A 85 7.849 -5.985 -2.430 1.00 0.62 H new ATOM 0 HE ARG A 85 9.258 -8.633 -2.341 1.00 1.35 H new ATOM 0 HH11 ARG A 85 8.021 -5.815 -4.077 1.00 1.32 H new ATOM 0 HH12 ARG A 85 8.738 -6.306 -5.615 1.00 1.32 H new ATOM 0 HH21 ARG A 85 10.177 -9.252 -4.320 1.00 2.40 H new ATOM 0 HH22 ARG A 85 9.952 -8.241 -5.751 1.00 2.40 H new ATOM 1292 N VAL A 86 9.616 -4.816 2.174 1.00 0.35 N ATOM 1293 CA VAL A 86 8.879 -3.853 2.984 1.00 0.37 C ATOM 1294 C VAL A 86 9.832 -2.907 3.707 1.00 0.32 C ATOM 1295 O VAL A 86 9.809 -1.697 3.480 1.00 0.31 O ATOM 1296 CB VAL A 86 7.975 -4.558 4.016 1.00 0.46 C ATOM 1297 CG1 VAL A 86 7.462 -3.570 5.055 1.00 0.51 C ATOM 1298 CG2 VAL A 86 6.814 -5.248 3.317 1.00 0.55 C ATOM 0 H VAL A 86 9.591 -5.773 2.526 1.00 0.35 H new ATOM 0 HA VAL A 86 8.250 -3.278 2.304 1.00 0.37 H new ATOM 0 HB VAL A 86 8.570 -5.312 4.532 1.00 0.46 H new ATOM 0 HG11 VAL A 86 6.827 -4.092 5.771 1.00 0.51 H new ATOM 0 HG12 VAL A 86 8.306 -3.121 5.578 1.00 0.51 H new ATOM 0 HG13 VAL A 86 6.885 -2.789 4.560 1.00 0.51 H new ATOM 0 HG21 VAL A 86 6.185 -5.741 4.058 1.00 0.55 H new ATOM 0 HG22 VAL A 86 6.225 -4.509 2.775 1.00 0.55 H new ATOM 0 HG23 VAL A 86 7.199 -5.989 2.617 1.00 0.55 H new ATOM 1308 N LEU A 87 10.671 -3.464 4.575 1.00 0.31 N ATOM 1309 CA LEU A 87 11.632 -2.659 5.323 1.00 0.31 C ATOM 1310 C LEU A 87 12.684 -2.068 4.391 1.00 0.26 C ATOM 1311 O LEU A 87 13.357 -1.095 4.734 1.00 0.26 O ATOM 1312 CB LEU A 87 12.300 -3.497 6.416 1.00 0.37 C ATOM 1313 CG LEU A 87 11.614 -3.445 7.784 1.00 0.73 C ATOM 1314 CD1 LEU A 87 10.181 -3.947 7.691 1.00 1.24 C ATOM 1315 CD2 LEU A 87 12.401 -4.257 8.802 1.00 1.24 C ATOM 0 H LEU A 87 10.706 -4.463 4.777 1.00 0.31 H new ATOM 0 HA LEU A 87 11.092 -1.838 5.796 1.00 0.31 H new ATOM 0 HB2 LEU A 87 12.337 -4.535 6.085 1.00 0.37 H new ATOM 0 HB3 LEU A 87 13.331 -3.162 6.531 1.00 0.37 H new ATOM 0 HG LEU A 87 11.587 -2.407 8.114 1.00 0.73 H new ATOM 0 HD11 LEU A 87 9.715 -3.901 8.675 1.00 1.24 H new ATOM 0 HD12 LEU A 87 9.621 -3.323 6.994 1.00 1.24 H new ATOM 0 HD13 LEU A 87 10.179 -4.978 7.337 1.00 1.24 H new ATOM 0 HD21 LEU A 87 11.901 -4.210 9.769 1.00 1.24 H new ATOM 0 HD22 LEU A 87 12.459 -5.295 8.473 1.00 1.24 H new ATOM 0 HD23 LEU A 87 13.407 -3.848 8.894 1.00 1.24 H new ATOM 1327 N ASN A 88 12.817 -2.662 3.208 1.00 0.26 N ATOM 1328 CA ASN A 88 13.781 -2.191 2.219 1.00 0.25 C ATOM 1329 C ASN A 88 13.259 -0.942 1.522 1.00 0.23 C ATOM 1330 O ASN A 88 13.929 0.090 1.488 1.00 0.22 O ATOM 1331 CB ASN A 88 14.056 -3.280 1.184 1.00 0.31 C ATOM 1332 CG ASN A 88 15.156 -2.897 0.213 1.00 0.39 C ATOM 1333 OD1 ASN A 88 16.335 -3.160 0.457 1.00 0.98 O ATOM 1334 ND2 ASN A 88 14.777 -2.270 -0.894 1.00 1.18 N ATOM 0 H ASN A 88 12.269 -3.470 2.912 1.00 0.26 H new ATOM 0 HA ASN A 88 14.710 -1.948 2.735 1.00 0.25 H new ATOM 0 HB2 ASN A 88 14.333 -4.201 1.696 1.00 0.31 H new ATOM 0 HB3 ASN A 88 13.142 -3.487 0.628 1.00 0.31 H new ATOM 0 HD21 ASN A 88 15.473 -1.986 -1.583 1.00 1.18 H new ATOM 0 HD22 ASN A 88 13.789 -2.072 -1.056 1.00 1.18 H new ATOM 1341 N ALA A 89 12.058 -1.049 0.965 1.00 0.24 N ATOM 1342 CA ALA A 89 11.431 0.067 0.268 1.00 0.25 C ATOM 1343 C ALA A 89 11.225 1.251 1.208 1.00 0.22 C ATOM 1344 O ALA A 89 11.493 2.397 0.844 1.00 0.23 O ATOM 1345 CB ALA A 89 10.104 -0.366 -0.337 1.00 0.27 C ATOM 0 H ALA A 89 11.497 -1.901 0.983 1.00 0.24 H new ATOM 0 HA ALA A 89 12.096 0.383 -0.535 1.00 0.25 H new ATOM 0 HB1 ALA A 89 9.647 0.478 -0.854 1.00 0.27 H new ATOM 0 HB2 ALA A 89 10.274 -1.177 -1.045 1.00 0.27 H new ATOM 0 HB3 ALA A 89 9.438 -0.710 0.455 1.00 0.27 H new ATOM 1351 N HIS A 90 10.744 0.968 2.415 1.00 0.26 N ATOM 1352 CA HIS A 90 10.512 2.015 3.404 1.00 0.28 C ATOM 1353 C HIS A 90 11.824 2.710 3.752 1.00 0.27 C ATOM 1354 O HIS A 90 11.950 3.935 3.633 1.00 0.27 O ATOM 1355 CB HIS A 90 9.880 1.422 4.666 1.00 0.35 C ATOM 1356 CG HIS A 90 9.544 2.445 5.707 1.00 0.42 C ATOM 1357 ND1 HIS A 90 8.309 3.053 5.796 1.00 1.32 N ATOM 1358 CD2 HIS A 90 10.288 2.964 6.712 1.00 0.80 C ATOM 1359 CE1 HIS A 90 8.310 3.903 6.807 1.00 1.14 C ATOM 1360 NE2 HIS A 90 9.499 3.866 7.381 1.00 0.50 N ATOM 0 H HIS A 90 10.508 0.027 2.731 1.00 0.26 H new ATOM 0 HA HIS A 90 9.826 2.749 2.981 1.00 0.28 H new ATOM 0 HB2 HIS A 90 8.972 0.886 4.390 1.00 0.35 H new ATOM 0 HB3 HIS A 90 10.564 0.690 5.095 1.00 0.35 H new ATOM 0 HD2 HIS A 90 11.313 2.714 6.944 1.00 0.80 H new ATOM 0 HE1 HIS A 90 7.480 4.523 7.112 1.00 1.14 H new ATOM 0 HE2 HIS A 90 9.784 4.418 8.190 1.00 0.50 H new ATOM 1369 N GLY A 91 12.805 1.915 4.180 1.00 0.29 N ATOM 1370 CA GLY A 91 14.104 2.461 4.523 1.00 0.33 C ATOM 1371 C GLY A 91 14.729 3.191 3.354 1.00 0.30 C ATOM 1372 O GLY A 91 15.497 4.133 3.538 1.00 0.34 O ATOM 0 H GLY A 91 12.721 0.905 4.294 1.00 0.29 H new ATOM 0 HA2 GLY A 91 14.001 3.144 5.366 1.00 0.33 H new ATOM 0 HA3 GLY A 91 14.764 1.656 4.845 1.00 0.33 H new ATOM 1376 N TYR A 92 14.392 2.749 2.146 1.00 0.26 N ATOM 1377 CA TYR A 92 14.907 3.363 0.929 1.00 0.26 C ATOM 1378 C TYR A 92 14.409 4.795 0.806 1.00 0.21 C ATOM 1379 O TYR A 92 15.191 5.695 0.530 1.00 0.25 O ATOM 1380 CB TYR A 92 14.495 2.534 -0.292 1.00 0.29 C ATOM 1381 CG TYR A 92 14.579 3.279 -1.605 1.00 0.29 C ATOM 1382 CD1 TYR A 92 15.777 3.389 -2.296 1.00 0.36 C ATOM 1383 CD2 TYR A 92 13.449 3.866 -2.152 1.00 0.26 C ATOM 1384 CE1 TYR A 92 15.846 4.069 -3.497 1.00 0.38 C ATOM 1385 CE2 TYR A 92 13.507 4.547 -3.351 1.00 0.30 C ATOM 1386 CZ TYR A 92 14.707 4.645 -4.021 1.00 0.35 C ATOM 1387 OH TYR A 92 14.770 5.322 -5.218 1.00 0.40 O ATOM 0 H TYR A 92 13.761 1.964 1.985 1.00 0.26 H new ATOM 0 HA TYR A 92 15.996 3.387 0.978 1.00 0.26 H new ATOM 0 HB2 TYR A 92 15.130 1.650 -0.348 1.00 0.29 H new ATOM 0 HB3 TYR A 92 13.473 2.184 -0.151 1.00 0.29 H new ATOM 0 HD1 TYR A 92 16.669 2.936 -1.889 1.00 0.36 H new ATOM 0 HD2 TYR A 92 12.506 3.789 -1.631 1.00 0.26 H new ATOM 0 HE1 TYR A 92 16.786 4.149 -4.022 1.00 0.38 H new ATOM 0 HE2 TYR A 92 12.617 5.000 -3.762 1.00 0.30 H new ATOM 0 HH TYR A 92 13.920 5.782 -5.379 1.00 0.40 H new ATOM 1397 N TRP A 93 13.109 5.005 1.010 1.00 0.17 N ATOM 1398 CA TRP A 93 12.541 6.348 0.935 1.00 0.18 C ATOM 1399 C TRP A 93 13.246 7.266 1.924 1.00 0.23 C ATOM 1400 O TRP A 93 13.805 8.303 1.550 1.00 0.28 O ATOM 1401 CB TRP A 93 11.043 6.338 1.253 1.00 0.20 C ATOM 1402 CG TRP A 93 10.240 5.351 0.463 1.00 0.21 C ATOM 1403 CD1 TRP A 93 10.468 4.931 -0.814 1.00 0.22 C ATOM 1404 CD2 TRP A 93 9.056 4.678 0.903 1.00 0.26 C ATOM 1405 NE1 TRP A 93 9.507 4.025 -1.190 1.00 0.26 N ATOM 1406 CE2 TRP A 93 8.627 3.856 -0.154 1.00 0.29 C ATOM 1407 CE3 TRP A 93 8.321 4.689 2.092 1.00 0.33 C ATOM 1408 CZ2 TRP A 93 7.495 3.053 -0.057 1.00 0.36 C ATOM 1409 CZ3 TRP A 93 7.197 3.891 2.186 1.00 0.41 C ATOM 1410 CH2 TRP A 93 6.794 3.083 1.117 1.00 0.42 C ATOM 0 H TRP A 93 12.436 4.270 1.226 1.00 0.17 H new ATOM 0 HA TRP A 93 12.682 6.710 -0.083 1.00 0.18 H new ATOM 0 HB2 TRP A 93 10.913 6.125 2.314 1.00 0.20 H new ATOM 0 HB3 TRP A 93 10.642 7.336 1.076 1.00 0.20 H new ATOM 0 HD1 TRP A 93 11.285 5.262 -1.438 1.00 0.22 H new ATOM 0 HE1 TRP A 93 9.457 3.555 -2.094 1.00 0.26 H new ATOM 0 HE3 TRP A 93 8.626 5.310 2.922 1.00 0.33 H new ATOM 0 HZ2 TRP A 93 7.181 2.428 -0.880 1.00 0.36 H new ATOM 0 HZ3 TRP A 93 6.620 3.891 3.099 1.00 0.41 H new ATOM 0 HH2 TRP A 93 5.911 2.470 1.221 1.00 0.42 H new ATOM 1421 N THR A 94 13.208 6.872 3.195 1.00 0.26 N ATOM 1422 CA THR A 94 13.838 7.647 4.260 1.00 0.35 C ATOM 1423 C THR A 94 15.313 7.896 3.961 1.00 0.37 C ATOM 1424 O THR A 94 15.847 8.961 4.270 1.00 0.45 O ATOM 1425 CB THR A 94 13.715 6.936 5.620 1.00 0.44 C ATOM 1426 OG1 THR A 94 14.352 5.655 5.563 1.00 0.44 O ATOM 1427 CG2 THR A 94 12.256 6.764 6.011 1.00 0.50 C ATOM 0 H THR A 94 12.747 6.019 3.512 1.00 0.26 H new ATOM 0 HA THR A 94 13.314 8.601 4.308 1.00 0.35 H new ATOM 0 HB THR A 94 14.206 7.553 6.372 1.00 0.44 H new ATOM 0 HG1 THR A 94 14.510 5.410 4.627 1.00 0.44 H new ATOM 0 HG21 THR A 94 12.195 6.259 6.975 1.00 0.50 H new ATOM 0 HG22 THR A 94 11.781 7.742 6.083 1.00 0.50 H new ATOM 0 HG23 THR A 94 11.745 6.167 5.256 1.00 0.50 H new ATOM 1435 N GLN A 95 15.964 6.907 3.360 1.00 0.41 N ATOM 1436 CA GLN A 95 17.376 7.019 3.015 1.00 0.52 C ATOM 1437 C GLN A 95 17.547 7.617 1.625 1.00 0.54 C ATOM 1438 O GLN A 95 18.661 7.921 1.201 1.00 0.73 O ATOM 1439 CB GLN A 95 18.056 5.650 3.082 1.00 0.56 C ATOM 1440 CG GLN A 95 18.194 5.107 4.496 1.00 0.63 C ATOM 1441 CD GLN A 95 19.040 6.001 5.383 1.00 1.26 C ATOM 1442 OE1 GLN A 95 19.950 6.682 4.911 1.00 1.76 O ATOM 1443 NE2 GLN A 95 18.744 5.998 6.678 1.00 2.24 N ATOM 0 H GLN A 95 15.536 6.018 3.101 1.00 0.41 H new ATOM 0 HA GLN A 95 17.848 7.682 3.740 1.00 0.52 H new ATOM 0 HB2 GLN A 95 17.485 4.940 2.483 1.00 0.56 H new ATOM 0 HB3 GLN A 95 19.046 5.723 2.632 1.00 0.56 H new ATOM 0 HG2 GLN A 95 17.203 4.996 4.937 1.00 0.63 H new ATOM 0 HG3 GLN A 95 18.639 4.113 4.458 1.00 0.63 H new ATOM 0 HE21 GLN A 95 17.981 5.417 7.025 1.00 2.24 H new ATOM 0 HE22 GLN A 95 19.280 6.576 7.325 1.00 2.24 H new