USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 518 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 79 GLN : amide:sc= 0.327 K(o=0.89,f=-7.7!) USER MOD Set 1.2: A 83 THR OG1 : rot 100:sc= 0.559! USER MOD Single : A 17 SER OG : rot -167:sc= -1.93! USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0109 X(o=-0.011,f=0) USER MOD Single : A 45 SER OG : rot 13:sc= 0.842 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= -7.11! C(o=-7.1!,f=-11!) USER MOD Single : A 56 HIS : no HD1:sc=-0.00682 X(o=-0.0068,f=-0.0047) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.31 K(o=-0.31,f=-1.4) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -3.15 X(o=-3.1,f=-2.8) USER MOD Single : A 73 THR OG1 : rot 44:sc= -7.78! USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 TYR OH : rot 180:sc= -0.124 USER MOD ----------------------------------------------------------------- ATOM 90 N ALA A 14 1.776 -10.962 7.662 1.00 0.00 N ATOM 91 CA ALA A 14 1.551 -9.835 6.724 1.00 0.00 C ATOM 92 C ALA A 14 0.446 -8.930 7.252 1.00 0.00 C ATOM 93 O ALA A 14 0.402 -7.757 6.950 1.00 0.00 O ATOM 94 CB ALA A 14 1.181 -10.343 5.344 1.00 0.00 C ATOM 0 HA ALA A 14 2.478 -9.268 6.646 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.021 -9.497 4.676 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.988 -10.964 4.956 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.267 -10.933 5.407 1.00 0.00 H new ATOM 100 N VAL A 15 -0.438 -9.453 8.051 1.00 0.00 N ATOM 101 CA VAL A 15 -1.517 -8.594 8.605 1.00 0.00 C ATOM 102 C VAL A 15 -0.874 -7.311 9.125 1.00 0.00 C ATOM 103 O VAL A 15 -1.090 -6.224 8.604 1.00 0.00 O ATOM 104 CB VAL A 15 -2.220 -9.346 9.749 1.00 0.00 C ATOM 105 CG1 VAL A 15 -2.769 -8.359 10.790 1.00 0.00 C ATOM 106 CG2 VAL A 15 -3.373 -10.163 9.168 1.00 0.00 C ATOM 0 H VAL A 15 -0.461 -10.430 8.343 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.257 -8.352 7.842 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.500 -10.001 10.239 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.262 -8.911 11.590 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.948 -7.774 11.205 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.487 -7.691 10.315 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.879 -10.700 9.970 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.081 -9.495 8.676 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.984 -10.877 8.442 1.00 0.00 H new ATOM 116 N GLU A 16 -0.068 -7.433 10.140 1.00 0.00 N ATOM 117 CA GLU A 16 0.603 -6.236 10.684 1.00 0.00 C ATOM 118 C GLU A 16 1.647 -5.786 9.670 1.00 0.00 C ATOM 119 O GLU A 16 2.015 -4.633 9.624 1.00 0.00 O ATOM 120 CB GLU A 16 1.244 -6.555 12.039 1.00 0.00 C ATOM 121 CG GLU A 16 1.850 -7.958 12.017 1.00 0.00 C ATOM 122 CD GLU A 16 2.720 -8.147 13.256 1.00 0.00 C ATOM 123 OE1 GLU A 16 3.090 -7.147 13.849 1.00 0.00 O ATOM 124 OE2 GLU A 16 2.999 -9.285 13.595 1.00 0.00 O ATOM 0 H GLU A 16 0.151 -8.310 10.612 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.116 -5.434 10.850 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.017 -5.820 12.266 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.496 -6.486 12.829 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.060 -8.708 11.995 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.446 -8.096 11.115 1.00 0.00 H new ATOM 131 N SER A 17 2.116 -6.677 8.827 1.00 0.00 N ATOM 132 CA SER A 17 3.106 -6.240 7.807 1.00 0.00 C ATOM 133 C SER A 17 2.453 -5.177 6.926 1.00 0.00 C ATOM 134 O SER A 17 3.037 -4.146 6.638 1.00 0.00 O ATOM 135 CB SER A 17 3.568 -7.394 6.940 1.00 0.00 C ATOM 136 OG SER A 17 3.892 -8.500 7.774 1.00 0.00 O ATOM 0 H SER A 17 1.860 -7.664 8.804 1.00 0.00 H new ATOM 0 HA SER A 17 3.981 -5.841 8.321 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.785 -7.671 6.234 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.437 -7.099 6.352 1.00 0.00 H new ATOM 0 HG SER A 17 4.380 -9.171 7.253 1.00 0.00 H new ATOM 142 N LYS A 18 1.232 -5.403 6.504 1.00 0.00 N ATOM 143 CA LYS A 18 0.563 -4.382 5.656 1.00 0.00 C ATOM 144 C LYS A 18 0.257 -3.171 6.518 1.00 0.00 C ATOM 145 O LYS A 18 0.755 -2.088 6.280 1.00 0.00 O ATOM 146 CB LYS A 18 -0.747 -4.921 5.077 1.00 0.00 C ATOM 147 CG LYS A 18 -1.464 -3.800 4.318 1.00 0.00 C ATOM 148 CD LYS A 18 -0.528 -3.226 3.252 1.00 0.00 C ATOM 149 CE LYS A 18 -1.208 -3.295 1.885 1.00 0.00 C ATOM 150 NZ LYS A 18 -1.032 -4.661 1.313 1.00 0.00 N ATOM 0 H LYS A 18 0.682 -6.237 6.709 1.00 0.00 H new ATOM 0 HA LYS A 18 1.224 -4.120 4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.545 -5.758 4.408 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.383 -5.299 5.877 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.371 -4.184 3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.769 -3.015 5.010 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.276 -2.193 3.493 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.407 -3.787 3.234 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.269 -3.063 1.982 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.779 -2.550 1.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.494 -4.710 0.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.018 -4.865 1.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.461 -5.362 1.950 1.00 0.00 H new ATOM 164 N LEU A 19 -0.547 -3.342 7.532 1.00 0.00 N ATOM 165 CA LEU A 19 -0.864 -2.185 8.403 1.00 0.00 C ATOM 166 C LEU A 19 0.443 -1.489 8.775 1.00 0.00 C ATOM 167 O LEU A 19 0.516 -0.285 8.844 1.00 0.00 O ATOM 168 CB LEU A 19 -1.575 -2.667 9.665 1.00 0.00 C ATOM 169 CG LEU A 19 -3.083 -2.538 9.465 1.00 0.00 C ATOM 170 CD1 LEU A 19 -3.754 -3.881 9.755 1.00 0.00 C ATOM 171 CD2 LEU A 19 -3.629 -1.474 10.418 1.00 0.00 C ATOM 0 H LEU A 19 -0.991 -4.223 7.790 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.520 -1.490 7.879 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.310 -3.703 9.874 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.257 -2.077 10.525 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.292 -2.247 8.436 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.831 -3.788 9.612 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.362 -4.638 9.076 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.549 -4.176 10.784 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.706 -1.379 10.278 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.421 -1.766 11.447 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.150 -0.518 10.209 1.00 0.00 H new ATOM 183 N ALA A 20 1.483 -2.241 8.992 1.00 0.00 N ATOM 184 CA ALA A 20 2.788 -1.612 9.332 1.00 0.00 C ATOM 185 C ALA A 20 3.166 -0.668 8.192 1.00 0.00 C ATOM 186 O ALA A 20 3.525 0.472 8.407 1.00 0.00 O ATOM 187 CB ALA A 20 3.860 -2.694 9.484 1.00 0.00 C ATOM 0 H ALA A 20 1.487 -3.260 8.949 1.00 0.00 H new ATOM 0 HA ALA A 20 2.712 -1.063 10.271 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.814 -2.229 9.733 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.573 -3.381 10.280 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.958 -3.243 8.548 1.00 0.00 H new ATOM 193 N GLU A 21 3.070 -1.134 6.972 1.00 0.00 N ATOM 194 CA GLU A 21 3.407 -0.252 5.816 1.00 0.00 C ATOM 195 C GLU A 21 2.393 0.896 5.759 1.00 0.00 C ATOM 196 O GLU A 21 2.756 2.053 5.724 1.00 0.00 O ATOM 197 CB GLU A 21 3.350 -1.058 4.514 1.00 0.00 C ATOM 198 CG GLU A 21 4.365 -0.490 3.520 1.00 0.00 C ATOM 199 CD GLU A 21 3.635 0.007 2.271 1.00 0.00 C ATOM 200 OE1 GLU A 21 2.503 0.442 2.402 1.00 0.00 O ATOM 201 OE2 GLU A 21 4.223 -0.054 1.204 1.00 0.00 O ATOM 0 H GLU A 21 2.775 -2.080 6.729 1.00 0.00 H new ATOM 0 HA GLU A 21 4.413 0.148 5.938 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.567 -2.107 4.713 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.347 -1.015 4.090 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.920 0.328 3.979 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.092 -1.256 3.249 1.00 0.00 H new ATOM 208 N ILE A 22 1.124 0.585 5.771 1.00 0.00 N ATOM 209 CA ILE A 22 0.095 1.668 5.741 1.00 0.00 C ATOM 210 C ILE A 22 0.387 2.621 6.888 1.00 0.00 C ATOM 211 O ILE A 22 0.347 3.828 6.752 1.00 0.00 O ATOM 212 CB ILE A 22 -1.322 1.080 5.883 1.00 0.00 C ATOM 213 CG1 ILE A 22 -1.815 1.194 7.327 1.00 0.00 C ATOM 214 CG2 ILE A 22 -1.345 -0.382 5.438 1.00 0.00 C ATOM 215 CD1 ILE A 22 -3.165 0.510 7.465 1.00 0.00 C ATOM 0 H ILE A 22 0.756 -0.366 5.800 1.00 0.00 H new ATOM 0 HA ILE A 22 0.138 2.195 4.788 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.990 1.654 5.240 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.094 0.736 8.004 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.898 2.243 7.611 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.354 -0.779 5.546 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.038 -0.450 4.394 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.659 -0.961 6.056 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.512 0.594 8.495 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.884 0.987 6.800 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.068 -0.543 7.199 1.00 0.00 H new ATOM 227 N TRP A 23 0.674 2.065 8.017 1.00 0.00 N ATOM 228 CA TRP A 23 0.972 2.881 9.206 1.00 0.00 C ATOM 229 C TRP A 23 2.093 3.873 8.891 1.00 0.00 C ATOM 230 O TRP A 23 1.888 5.070 8.843 1.00 0.00 O ATOM 231 CB TRP A 23 1.443 1.947 10.307 1.00 0.00 C ATOM 232 CG TRP A 23 0.320 1.666 11.236 1.00 0.00 C ATOM 233 CD1 TRP A 23 -0.794 0.958 10.942 1.00 0.00 C ATOM 234 CD2 TRP A 23 0.193 2.082 12.610 1.00 0.00 C ATOM 235 NE1 TRP A 23 -1.600 0.913 12.065 1.00 0.00 N ATOM 236 CE2 TRP A 23 -1.030 1.601 13.124 1.00 0.00 C ATOM 237 CE3 TRP A 23 1.023 2.831 13.446 1.00 0.00 C ATOM 238 CZ2 TRP A 23 -1.413 1.858 14.442 1.00 0.00 C ATOM 239 CZ3 TRP A 23 0.646 3.097 14.766 1.00 0.00 C ATOM 240 CH2 TRP A 23 -0.572 2.613 15.265 1.00 0.00 C ATOM 0 H TRP A 23 0.715 1.057 8.168 1.00 0.00 H new ATOM 0 HA TRP A 23 0.082 3.432 9.511 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.813 1.017 9.875 1.00 0.00 H new ATOM 0 HB3 TRP A 23 2.273 2.398 10.850 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.017 0.503 9.988 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.500 0.434 12.108 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.963 3.208 13.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.350 1.477 14.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.296 3.678 15.404 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.860 2.823 16.284 1.00 0.00 H new ATOM 251 N GLU A 24 3.284 3.373 8.689 1.00 0.00 N ATOM 252 CA GLU A 24 4.437 4.269 8.393 1.00 0.00 C ATOM 253 C GLU A 24 4.157 5.081 7.123 1.00 0.00 C ATOM 254 O GLU A 24 4.578 6.214 6.994 1.00 0.00 O ATOM 255 CB GLU A 24 5.705 3.417 8.212 1.00 0.00 C ATOM 256 CG GLU A 24 5.777 2.848 6.792 1.00 0.00 C ATOM 257 CD GLU A 24 7.136 2.177 6.582 1.00 0.00 C ATOM 258 OE1 GLU A 24 8.079 2.573 7.247 1.00 0.00 O ATOM 259 OE2 GLU A 24 7.211 1.279 5.760 1.00 0.00 O ATOM 0 H GLU A 24 3.507 2.378 8.717 1.00 0.00 H new ATOM 0 HA GLU A 24 4.584 4.962 9.221 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.588 4.024 8.411 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.708 2.602 8.936 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.975 2.127 6.636 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.636 3.645 6.062 1.00 0.00 H new ATOM 266 N ARG A 25 3.451 4.512 6.186 1.00 0.00 N ATOM 267 CA ARG A 25 3.146 5.252 4.927 1.00 0.00 C ATOM 268 C ARG A 25 2.134 6.363 5.221 1.00 0.00 C ATOM 269 O ARG A 25 2.456 7.536 5.202 1.00 0.00 O ATOM 270 CB ARG A 25 2.557 4.283 3.894 1.00 0.00 C ATOM 271 CG ARG A 25 1.842 5.073 2.791 1.00 0.00 C ATOM 272 CD ARG A 25 1.252 4.104 1.768 1.00 0.00 C ATOM 273 NE ARG A 25 2.336 3.242 1.225 1.00 0.00 N ATOM 274 CZ ARG A 25 2.109 2.483 0.187 1.00 0.00 C ATOM 275 NH1 ARG A 25 1.501 1.338 0.337 1.00 0.00 N ATOM 276 NH2 ARG A 25 2.481 2.873 -1.002 1.00 0.00 N ATOM 0 H ARG A 25 3.071 3.567 6.236 1.00 0.00 H new ATOM 0 HA ARG A 25 4.062 5.691 4.532 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.349 3.672 3.461 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.857 3.602 4.378 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.052 5.687 3.223 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.542 5.751 2.303 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.482 3.489 2.234 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.773 4.657 0.960 1.00 0.00 H new ATOM 0 HE ARG A 25 3.257 3.244 1.664 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.203 1.036 1.265 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.323 0.745 -0.474 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.949 3.771 -1.121 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.303 2.279 -1.812 1.00 0.00 H new ATOM 290 N VAL A 26 0.912 5.996 5.480 1.00 0.00 N ATOM 291 CA VAL A 26 -0.139 7.012 5.764 1.00 0.00 C ATOM 292 C VAL A 26 0.304 7.926 6.909 1.00 0.00 C ATOM 293 O VAL A 26 -0.023 9.095 6.940 1.00 0.00 O ATOM 294 CB VAL A 26 -1.433 6.300 6.153 1.00 0.00 C ATOM 295 CG1 VAL A 26 -2.524 7.340 6.406 1.00 0.00 C ATOM 296 CG2 VAL A 26 -1.864 5.375 5.013 1.00 0.00 C ATOM 0 H VAL A 26 0.593 5.028 5.508 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.301 7.617 4.872 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.272 5.713 7.057 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.450 6.836 6.684 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.215 8.003 7.214 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.687 7.924 5.500 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.787 4.865 5.288 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.029 5.963 4.110 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.083 4.637 4.828 1.00 0.00 H new ATOM 306 N LEU A 27 1.032 7.407 7.857 1.00 0.00 N ATOM 307 CA LEU A 27 1.474 8.258 8.999 1.00 0.00 C ATOM 308 C LEU A 27 2.842 8.884 8.695 1.00 0.00 C ATOM 309 O LEU A 27 3.306 9.754 9.406 1.00 0.00 O ATOM 310 CB LEU A 27 1.552 7.399 10.261 1.00 0.00 C ATOM 311 CG LEU A 27 0.299 6.521 10.346 1.00 0.00 C ATOM 312 CD1 LEU A 27 0.509 5.425 11.390 1.00 0.00 C ATOM 313 CD2 LEU A 27 -0.902 7.380 10.744 1.00 0.00 C ATOM 0 H LEU A 27 1.340 6.435 7.892 1.00 0.00 H new ATOM 0 HA LEU A 27 0.756 9.064 9.153 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.447 6.777 10.238 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.628 8.033 11.144 1.00 0.00 H new ATOM 0 HG LEU A 27 0.113 6.064 9.374 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.384 4.802 11.448 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.363 4.810 11.105 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.698 5.880 12.362 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.793 6.755 10.804 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.715 7.839 11.715 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.056 8.159 9.997 1.00 0.00 H new ATOM 325 N GLY A 28 3.481 8.466 7.635 1.00 0.00 N ATOM 326 CA GLY A 28 4.805 9.053 7.272 1.00 0.00 C ATOM 327 C GLY A 28 5.839 8.800 8.376 1.00 0.00 C ATOM 328 O GLY A 28 6.493 9.710 8.842 1.00 0.00 O ATOM 0 H GLY A 28 3.142 7.741 7.003 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.155 8.619 6.335 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.699 10.125 7.107 1.00 0.00 H new ATOM 332 N VAL A 29 6.007 7.572 8.784 1.00 0.00 N ATOM 333 CA VAL A 29 7.020 7.270 9.841 1.00 0.00 C ATOM 334 C VAL A 29 7.898 6.116 9.355 1.00 0.00 C ATOM 335 O VAL A 29 7.788 5.683 8.226 1.00 0.00 O ATOM 336 CB VAL A 29 6.335 6.861 11.153 1.00 0.00 C ATOM 337 CG1 VAL A 29 6.953 7.645 12.313 1.00 0.00 C ATOM 338 CG2 VAL A 29 4.835 7.158 11.086 1.00 0.00 C ATOM 0 H VAL A 29 5.490 6.766 8.434 1.00 0.00 H new ATOM 0 HA VAL A 29 7.619 8.162 10.027 1.00 0.00 H new ATOM 0 HB VAL A 29 6.478 5.791 11.307 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.469 7.357 13.246 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.019 7.425 12.374 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.812 8.713 12.146 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.363 6.863 12.023 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.682 8.225 10.923 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.390 6.598 10.264 1.00 0.00 H new ATOM 348 N SER A 30 8.767 5.612 10.188 1.00 0.00 N ATOM 349 CA SER A 30 9.632 4.483 9.747 1.00 0.00 C ATOM 350 C SER A 30 10.078 3.660 10.962 1.00 0.00 C ATOM 351 O SER A 30 10.731 4.159 11.857 1.00 0.00 O ATOM 352 CB SER A 30 10.861 5.034 9.020 1.00 0.00 C ATOM 353 OG SER A 30 11.519 3.972 8.340 1.00 0.00 O ATOM 0 H SER A 30 8.914 5.930 11.146 1.00 0.00 H new ATOM 0 HA SER A 30 9.067 3.842 9.071 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.563 5.806 8.311 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.540 5.501 9.733 1.00 0.00 H new ATOM 0 HG SER A 30 12.306 4.321 7.872 1.00 0.00 H new ATOM 359 N GLY A 31 9.742 2.397 10.991 1.00 0.00 N ATOM 360 CA GLY A 31 10.160 1.536 12.138 1.00 0.00 C ATOM 361 C GLY A 31 9.131 1.613 13.273 1.00 0.00 C ATOM 362 O GLY A 31 9.431 1.311 14.410 1.00 0.00 O ATOM 0 H GLY A 31 9.196 1.924 10.271 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.266 0.503 11.805 1.00 0.00 H new ATOM 0 HA3 GLY A 31 11.136 1.855 12.503 1.00 0.00 H new ATOM 366 N ILE A 32 7.924 2.010 12.977 1.00 0.00 N ATOM 367 CA ILE A 32 6.884 2.099 14.046 1.00 0.00 C ATOM 368 C ILE A 32 6.833 0.785 14.828 1.00 0.00 C ATOM 369 O ILE A 32 7.302 -0.239 14.372 1.00 0.00 O ATOM 370 CB ILE A 32 5.521 2.359 13.398 1.00 0.00 C ATOM 371 CG1 ILE A 32 5.579 3.669 12.613 1.00 0.00 C ATOM 372 CG2 ILE A 32 4.448 2.472 14.481 1.00 0.00 C ATOM 373 CD1 ILE A 32 5.301 3.395 11.134 1.00 0.00 C ATOM 0 H ILE A 32 7.611 2.277 12.043 1.00 0.00 H new ATOM 0 HA ILE A 32 7.131 2.913 14.728 1.00 0.00 H new ATOM 0 HB ILE A 32 5.276 1.534 12.729 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.846 4.373 13.007 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.559 4.131 12.729 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.480 2.657 14.016 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.406 1.543 15.050 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.692 3.297 15.151 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.343 4.331 10.576 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.051 2.706 10.744 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.311 2.952 11.026 1.00 0.00 H new ATOM 385 N GLY A 33 6.260 0.801 16.002 1.00 0.00 N ATOM 386 CA GLY A 33 6.172 -0.451 16.806 1.00 0.00 C ATOM 387 C GLY A 33 4.992 -1.281 16.299 1.00 0.00 C ATOM 388 O GLY A 33 4.609 -1.184 15.150 1.00 0.00 O ATOM 0 H GLY A 33 5.850 1.627 16.438 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.098 -1.020 16.721 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.040 -0.213 17.862 1.00 0.00 H new ATOM 392 N ILE A 34 4.405 -2.096 17.132 1.00 0.00 N ATOM 393 CA ILE A 34 3.248 -2.912 16.668 1.00 0.00 C ATOM 394 C ILE A 34 2.021 -2.603 17.525 1.00 0.00 C ATOM 395 O ILE A 34 1.081 -3.369 17.566 1.00 0.00 O ATOM 396 CB ILE A 34 3.578 -4.401 16.785 1.00 0.00 C ATOM 397 CG1 ILE A 34 4.824 -4.720 15.957 1.00 0.00 C ATOM 398 CG2 ILE A 34 2.400 -5.221 16.260 1.00 0.00 C ATOM 399 CD1 ILE A 34 4.595 -4.296 14.505 1.00 0.00 C ATOM 0 H ILE A 34 4.674 -2.232 18.107 1.00 0.00 H new ATOM 0 HA ILE A 34 3.040 -2.667 15.627 1.00 0.00 H new ATOM 0 HB ILE A 34 3.765 -4.649 17.830 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.689 -4.199 16.367 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.042 -5.787 16.005 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.631 -6.283 16.342 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.510 -4.997 16.848 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.218 -4.968 15.215 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.483 -4.523 13.915 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.741 -4.837 14.098 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.398 -3.225 14.466 1.00 0.00 H new ATOM 411 N LEU A 35 2.005 -1.486 18.199 1.00 0.00 N ATOM 412 CA LEU A 35 0.815 -1.157 19.026 1.00 0.00 C ATOM 413 C LEU A 35 0.838 0.318 19.437 1.00 0.00 C ATOM 414 O LEU A 35 0.705 0.657 20.596 1.00 0.00 O ATOM 415 CB LEU A 35 0.772 -2.048 20.265 1.00 0.00 C ATOM 416 CG LEU A 35 -0.584 -1.890 20.950 1.00 0.00 C ATOM 417 CD1 LEU A 35 -1.191 -3.268 21.211 1.00 0.00 C ATOM 418 CD2 LEU A 35 -0.398 -1.158 22.277 1.00 0.00 C ATOM 0 H LEU A 35 2.756 -0.796 18.212 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.080 -1.337 18.431 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.932 -3.089 19.985 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.574 -1.776 20.952 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.251 -1.317 20.306 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.158 -3.153 21.700 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.323 -3.793 20.265 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.525 -3.843 21.855 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.364 -1.044 22.768 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.270 -1.733 22.919 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.034 -0.174 22.092 1.00 0.00 H new ATOM 430 N ASP A 36 0.962 1.196 18.480 1.00 0.00 N ATOM 431 CA ASP A 36 0.944 2.653 18.780 1.00 0.00 C ATOM 432 C ASP A 36 -0.513 3.126 18.838 1.00 0.00 C ATOM 433 O ASP A 36 -1.399 2.492 18.303 1.00 0.00 O ATOM 434 CB ASP A 36 1.647 3.395 17.651 1.00 0.00 C ATOM 435 CG ASP A 36 3.013 3.889 18.125 1.00 0.00 C ATOM 436 OD1 ASP A 36 3.402 3.534 19.226 1.00 0.00 O ATOM 437 OD2 ASP A 36 3.650 4.614 17.378 1.00 0.00 O ATOM 0 H ASP A 36 1.076 0.962 17.494 1.00 0.00 H new ATOM 0 HA ASP A 36 1.444 2.846 19.729 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.767 2.737 16.791 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.039 4.238 17.324 1.00 0.00 H new ATOM 442 N ASN A 37 -0.772 4.241 19.461 1.00 0.00 N ATOM 443 CA ASN A 37 -2.177 4.746 19.521 1.00 0.00 C ATOM 444 C ASN A 37 -2.441 5.618 18.289 1.00 0.00 C ATOM 445 O ASN A 37 -2.997 6.689 18.391 1.00 0.00 O ATOM 446 CB ASN A 37 -2.365 5.577 20.792 1.00 0.00 C ATOM 447 CG ASN A 37 -3.370 4.888 21.717 1.00 0.00 C ATOM 448 OD1 ASN A 37 -4.382 5.461 22.067 1.00 0.00 O ATOM 449 ND2 ASN A 37 -3.133 3.673 22.133 1.00 0.00 N ATOM 0 H ASN A 37 -0.078 4.824 19.930 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.875 3.909 19.536 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.410 5.698 21.303 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.718 6.576 20.536 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.797 3.207 22.751 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.284 3.190 21.840 1.00 0.00 H new ATOM 456 N PHE A 38 -2.042 5.141 17.133 1.00 0.00 N ATOM 457 CA PHE A 38 -2.233 5.900 15.840 1.00 0.00 C ATOM 458 C PHE A 38 -1.709 7.339 15.955 1.00 0.00 C ATOM 459 O PHE A 38 -0.749 7.701 15.304 1.00 0.00 O ATOM 460 CB PHE A 38 -3.725 5.910 15.436 1.00 0.00 C ATOM 461 CG PHE A 38 -4.084 4.599 14.766 1.00 0.00 C ATOM 462 CD1 PHE A 38 -3.302 4.119 13.715 1.00 0.00 C ATOM 463 CD2 PHE A 38 -5.167 3.840 15.225 1.00 0.00 C ATOM 464 CE1 PHE A 38 -3.599 2.893 13.120 1.00 0.00 C ATOM 465 CE2 PHE A 38 -5.453 2.602 14.638 1.00 0.00 C ATOM 466 CZ PHE A 38 -4.671 2.127 13.588 1.00 0.00 C ATOM 0 H PHE A 38 -1.581 4.238 17.023 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.658 5.390 15.067 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.349 6.062 16.317 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.922 6.741 14.759 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.463 4.699 13.361 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.782 4.210 16.032 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.000 2.535 12.296 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.283 2.013 15.000 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.892 1.171 13.137 1.00 0.00 H new ATOM 563 N SER A 45 -6.460 11.730 13.246 1.00 0.00 N ATOM 564 CA SER A 45 -7.717 10.955 13.039 1.00 0.00 C ATOM 565 C SER A 45 -7.881 10.638 11.550 1.00 0.00 C ATOM 566 O SER A 45 -7.948 9.492 11.152 1.00 0.00 O ATOM 567 CB SER A 45 -8.912 11.781 13.516 1.00 0.00 C ATOM 568 OG SER A 45 -8.443 12.952 14.171 1.00 0.00 O ATOM 0 HA SER A 45 -7.667 10.026 13.607 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.542 12.052 12.669 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.527 11.192 14.196 1.00 0.00 H new ATOM 0 HG SER A 45 -7.485 13.064 13.995 1.00 0.00 H new ATOM 574 N LEU A 46 -7.948 11.646 10.724 1.00 0.00 N ATOM 575 CA LEU A 46 -8.108 11.405 9.263 1.00 0.00 C ATOM 576 C LEU A 46 -7.025 10.434 8.786 1.00 0.00 C ATOM 577 O LEU A 46 -7.306 9.429 8.160 1.00 0.00 O ATOM 578 CB LEU A 46 -7.971 12.730 8.509 1.00 0.00 C ATOM 579 CG LEU A 46 -9.149 12.900 7.547 1.00 0.00 C ATOM 580 CD1 LEU A 46 -9.370 11.602 6.768 1.00 0.00 C ATOM 581 CD2 LEU A 46 -10.411 13.237 8.344 1.00 0.00 C ATOM 0 H LEU A 46 -7.899 12.627 10.999 1.00 0.00 H new ATOM 0 HA LEU A 46 -9.092 10.977 9.071 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.943 13.560 9.215 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.032 12.750 7.956 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.931 13.707 6.848 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -10.209 11.727 6.084 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -8.472 11.361 6.200 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.587 10.792 7.465 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -11.251 13.359 7.661 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -10.626 12.429 9.044 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -10.256 14.164 8.897 1.00 0.00 H new ATOM 593 N LYS A 47 -5.786 10.726 9.075 1.00 0.00 N ATOM 594 CA LYS A 47 -4.686 9.823 8.638 1.00 0.00 C ATOM 595 C LYS A 47 -4.978 8.397 9.114 1.00 0.00 C ATOM 596 O LYS A 47 -4.959 7.459 8.340 1.00 0.00 O ATOM 597 CB LYS A 47 -3.359 10.315 9.220 1.00 0.00 C ATOM 598 CG LYS A 47 -2.872 11.517 8.407 1.00 0.00 C ATOM 599 CD LYS A 47 -1.607 12.094 9.045 1.00 0.00 C ATOM 600 CE LYS A 47 -0.630 12.521 7.949 1.00 0.00 C ATOM 601 NZ LYS A 47 -0.783 13.979 7.685 1.00 0.00 N ATOM 0 H LYS A 47 -5.489 11.552 9.595 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.617 9.826 7.550 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.488 10.595 10.266 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.617 9.517 9.193 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.667 11.214 7.380 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.650 12.279 8.366 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.861 12.948 9.673 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.142 11.350 9.692 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.393 12.302 8.254 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.819 11.954 7.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.118 14.268 6.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.756 14.176 7.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.581 14.512 8.555 1.00 0.00 H new ATOM 615 N ALA A 48 -5.265 8.209 10.371 1.00 0.00 N ATOM 616 CA ALA A 48 -5.567 6.830 10.828 1.00 0.00 C ATOM 617 C ALA A 48 -6.673 6.271 9.941 1.00 0.00 C ATOM 618 O ALA A 48 -6.597 5.156 9.470 1.00 0.00 O ATOM 619 CB ALA A 48 -6.027 6.833 12.281 1.00 0.00 C ATOM 0 H ALA A 48 -5.303 8.935 11.087 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.670 6.215 10.759 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.243 5.812 12.596 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.240 7.248 12.911 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.927 7.441 12.376 1.00 0.00 H new ATOM 625 N MET A 49 -7.694 7.044 9.676 1.00 0.00 N ATOM 626 CA MET A 49 -8.767 6.531 8.784 1.00 0.00 C ATOM 627 C MET A 49 -8.086 5.972 7.542 1.00 0.00 C ATOM 628 O MET A 49 -8.333 4.857 7.140 1.00 0.00 O ATOM 629 CB MET A 49 -9.736 7.659 8.387 1.00 0.00 C ATOM 630 CG MET A 49 -11.098 7.107 7.898 1.00 0.00 C ATOM 631 SD MET A 49 -10.986 5.350 7.425 1.00 0.00 S ATOM 632 CE MET A 49 -11.876 5.459 5.855 1.00 0.00 C ATOM 0 H MET A 49 -7.828 7.990 10.032 1.00 0.00 H new ATOM 0 HA MET A 49 -9.349 5.764 9.295 1.00 0.00 H new ATOM 0 HB2 MET A 49 -9.897 8.317 9.241 1.00 0.00 H new ATOM 0 HB3 MET A 49 -9.286 8.264 7.600 1.00 0.00 H new ATOM 0 HG2 MET A 49 -11.842 7.225 8.686 1.00 0.00 H new ATOM 0 HG3 MET A 49 -11.442 7.692 7.045 1.00 0.00 H new ATOM 0 HE1 MET A 49 -11.921 4.473 5.393 1.00 0.00 H new ATOM 0 HE2 MET A 49 -12.888 5.822 6.035 1.00 0.00 H new ATOM 0 HE3 MET A 49 -11.356 6.148 5.189 1.00 0.00 H new ATOM 642 N ALA A 50 -7.192 6.718 6.948 1.00 0.00 N ATOM 643 CA ALA A 50 -6.481 6.179 5.759 1.00 0.00 C ATOM 644 C ALA A 50 -5.980 4.782 6.125 1.00 0.00 C ATOM 645 O ALA A 50 -6.263 3.815 5.451 1.00 0.00 O ATOM 646 CB ALA A 50 -5.302 7.081 5.397 1.00 0.00 C ATOM 0 H ALA A 50 -6.928 7.662 7.231 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.148 6.137 4.898 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -4.789 6.676 4.525 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -5.666 8.083 5.171 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.609 7.128 6.237 1.00 0.00 H new ATOM 652 N VAL A 51 -5.278 4.665 7.223 1.00 0.00 N ATOM 653 CA VAL A 51 -4.809 3.334 7.670 1.00 0.00 C ATOM 654 C VAL A 51 -5.993 2.369 7.560 1.00 0.00 C ATOM 655 O VAL A 51 -5.959 1.393 6.832 1.00 0.00 O ATOM 656 CB VAL A 51 -4.357 3.441 9.139 1.00 0.00 C ATOM 657 CG1 VAL A 51 -3.764 2.120 9.610 1.00 0.00 C ATOM 658 CG2 VAL A 51 -3.302 4.542 9.285 1.00 0.00 C ATOM 0 H VAL A 51 -5.012 5.443 7.827 1.00 0.00 H new ATOM 0 HA VAL A 51 -3.975 2.980 7.063 1.00 0.00 H new ATOM 0 HB VAL A 51 -5.228 3.683 9.748 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -3.450 2.212 10.650 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -4.514 1.334 9.526 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.903 1.867 8.992 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.989 4.610 10.327 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.440 4.305 8.662 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.726 5.496 8.971 1.00 0.00 H new ATOM 668 N ALA A 52 -7.060 2.658 8.259 1.00 0.00 N ATOM 669 CA ALA A 52 -8.263 1.785 8.181 1.00 0.00 C ATOM 670 C ALA A 52 -8.636 1.608 6.708 1.00 0.00 C ATOM 671 O ALA A 52 -8.763 0.505 6.218 1.00 0.00 O ATOM 672 CB ALA A 52 -9.423 2.442 8.934 1.00 0.00 C ATOM 0 H ALA A 52 -7.148 3.462 8.880 1.00 0.00 H new ATOM 0 HA ALA A 52 -8.055 0.815 8.632 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -10.303 1.802 8.876 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -9.145 2.583 9.978 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -9.647 3.409 8.484 1.00 0.00 H new ATOM 678 N ALA A 53 -8.790 2.687 5.989 1.00 0.00 N ATOM 679 CA ALA A 53 -9.124 2.570 4.546 1.00 0.00 C ATOM 680 C ALA A 53 -8.179 1.541 3.938 1.00 0.00 C ATOM 681 O ALA A 53 -8.591 0.615 3.269 1.00 0.00 O ATOM 682 CB ALA A 53 -8.931 3.923 3.858 1.00 0.00 C ATOM 0 H ALA A 53 -8.699 3.640 6.340 1.00 0.00 H new ATOM 0 HA ALA A 53 -10.162 2.263 4.415 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -9.177 3.832 2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -9.585 4.663 4.320 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.893 4.240 3.963 1.00 0.00 H new ATOM 688 N GLN A 54 -6.908 1.683 4.199 1.00 0.00 N ATOM 689 CA GLN A 54 -5.928 0.699 3.676 1.00 0.00 C ATOM 690 C GLN A 54 -6.431 -0.690 4.052 1.00 0.00 C ATOM 691 O GLN A 54 -6.332 -1.632 3.290 1.00 0.00 O ATOM 692 CB GLN A 54 -4.560 0.959 4.318 1.00 0.00 C ATOM 693 CG GLN A 54 -3.456 0.411 3.416 1.00 0.00 C ATOM 694 CD GLN A 54 -3.634 0.947 1.994 1.00 0.00 C ATOM 695 OE1 GLN A 54 -4.025 0.223 1.103 1.00 0.00 O ATOM 696 NE2 GLN A 54 -3.364 2.198 1.746 1.00 0.00 N ATOM 0 H GLN A 54 -6.509 2.441 4.753 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.824 0.782 2.594 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.418 2.028 4.474 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -4.511 0.485 5.298 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.480 0.701 3.804 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.486 -0.679 3.410 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.035 2.807 2.495 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.482 2.568 0.803 1.00 0.00 H new ATOM 705 N VAL A 55 -6.996 -0.811 5.220 1.00 0.00 N ATOM 706 CA VAL A 55 -7.539 -2.124 5.660 1.00 0.00 C ATOM 707 C VAL A 55 -8.684 -2.534 4.726 1.00 0.00 C ATOM 708 O VAL A 55 -8.633 -3.554 4.076 1.00 0.00 O ATOM 709 CB VAL A 55 -8.074 -1.994 7.088 1.00 0.00 C ATOM 710 CG1 VAL A 55 -8.438 -3.374 7.628 1.00 0.00 C ATOM 711 CG2 VAL A 55 -7.000 -1.368 7.980 1.00 0.00 C ATOM 0 H VAL A 55 -7.105 -0.052 5.892 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.752 -2.878 5.630 1.00 0.00 H new ATOM 0 HB VAL A 55 -8.961 -1.361 7.084 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -8.819 -3.278 8.645 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -9.204 -3.822 6.995 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.552 -4.009 7.631 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -7.381 -1.275 8.997 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.113 -2.002 7.981 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.740 -0.381 7.598 1.00 0.00 H new ATOM 721 N HIS A 56 -9.722 -1.745 4.666 1.00 0.00 N ATOM 722 CA HIS A 56 -10.880 -2.085 3.787 1.00 0.00 C ATOM 723 C HIS A 56 -10.412 -2.308 2.345 1.00 0.00 C ATOM 724 O HIS A 56 -10.794 -3.270 1.709 1.00 0.00 O ATOM 725 CB HIS A 56 -11.891 -0.933 3.824 1.00 0.00 C ATOM 726 CG HIS A 56 -13.291 -1.486 3.866 1.00 0.00 C ATOM 727 ND1 HIS A 56 -14.240 -1.018 4.762 1.00 0.00 N ATOM 728 CD2 HIS A 56 -13.918 -2.464 3.134 1.00 0.00 C ATOM 729 CE1 HIS A 56 -15.375 -1.707 4.547 1.00 0.00 C ATOM 730 NE2 HIS A 56 -15.234 -2.602 3.566 1.00 0.00 N ATOM 0 H HIS A 56 -9.819 -0.875 5.190 1.00 0.00 H new ATOM 0 HA HIS A 56 -11.344 -3.003 4.148 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -11.711 -0.307 4.698 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.766 -0.299 2.946 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -13.460 -3.039 2.343 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -16.290 -1.555 5.101 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -15.939 -3.248 3.210 1.00 0.00 H new ATOM 738 N ARG A 57 -9.596 -1.437 1.811 1.00 0.00 N ATOM 739 CA ARG A 57 -9.138 -1.638 0.407 1.00 0.00 C ATOM 740 C ARG A 57 -8.368 -2.957 0.318 1.00 0.00 C ATOM 741 O ARG A 57 -8.461 -3.678 -0.656 1.00 0.00 O ATOM 742 CB ARG A 57 -8.271 -0.443 -0.043 1.00 0.00 C ATOM 743 CG ARG A 57 -6.780 -0.662 0.271 1.00 0.00 C ATOM 744 CD ARG A 57 -5.936 0.092 -0.763 1.00 0.00 C ATOM 745 NE ARG A 57 -5.971 1.554 -0.472 1.00 0.00 N ATOM 746 CZ ARG A 57 -5.306 2.386 -1.228 1.00 0.00 C ATOM 747 NH1 ARG A 57 -4.011 2.275 -1.342 1.00 0.00 N ATOM 748 NH2 ARG A 57 -5.937 3.331 -1.871 1.00 0.00 N ATOM 0 H ARG A 57 -9.232 -0.607 2.279 1.00 0.00 H new ATOM 0 HA ARG A 57 -9.996 -1.691 -0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.397 -0.287 -1.114 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -8.617 0.463 0.454 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.551 -0.306 1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -6.543 -1.726 0.247 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -4.908 -0.269 -0.740 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -6.318 -0.098 -1.766 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.514 1.904 0.317 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -3.516 1.538 -0.840 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -3.493 2.926 -1.933 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.949 3.420 -1.783 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -5.418 3.981 -2.461 1.00 0.00 H new ATOM 762 N GLU A 58 -7.618 -3.283 1.335 1.00 0.00 N ATOM 763 CA GLU A 58 -6.855 -4.562 1.318 1.00 0.00 C ATOM 764 C GLU A 58 -7.820 -5.719 1.580 1.00 0.00 C ATOM 765 O GLU A 58 -7.899 -6.659 0.816 1.00 0.00 O ATOM 766 CB GLU A 58 -5.782 -4.531 2.410 1.00 0.00 C ATOM 767 CG GLU A 58 -4.404 -4.367 1.766 1.00 0.00 C ATOM 768 CD GLU A 58 -4.389 -3.098 0.915 1.00 0.00 C ATOM 769 OE1 GLU A 58 -4.388 -2.025 1.492 1.00 0.00 O ATOM 770 OE2 GLU A 58 -4.381 -3.221 -0.299 1.00 0.00 O ATOM 0 H GLU A 58 -7.501 -2.719 2.177 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.376 -4.695 0.348 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.973 -3.709 3.099 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.815 -5.451 2.994 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.635 -4.311 2.536 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.173 -5.235 1.148 1.00 0.00 H new ATOM 777 N TYR A 59 -8.566 -5.648 2.650 1.00 0.00 N ATOM 778 CA TYR A 59 -9.538 -6.732 2.958 1.00 0.00 C ATOM 779 C TYR A 59 -10.948 -6.147 3.032 1.00 0.00 C ATOM 780 O TYR A 59 -11.139 -4.976 3.295 1.00 0.00 O ATOM 781 CB TYR A 59 -9.219 -7.380 4.314 1.00 0.00 C ATOM 782 CG TYR A 59 -7.778 -7.141 4.688 1.00 0.00 C ATOM 783 CD1 TYR A 59 -7.392 -5.906 5.213 1.00 0.00 C ATOM 784 CD2 TYR A 59 -6.833 -8.157 4.519 1.00 0.00 C ATOM 785 CE1 TYR A 59 -6.059 -5.681 5.568 1.00 0.00 C ATOM 786 CE2 TYR A 59 -5.498 -7.935 4.873 1.00 0.00 C ATOM 787 CZ TYR A 59 -5.110 -6.697 5.398 1.00 0.00 C ATOM 788 OH TYR A 59 -3.794 -6.477 5.747 1.00 0.00 O ATOM 0 H TYR A 59 -8.543 -4.883 3.325 1.00 0.00 H new ATOM 0 HA TYR A 59 -9.471 -7.482 2.170 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -9.873 -6.969 5.083 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -9.416 -8.451 4.267 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -8.125 -5.123 5.345 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -7.133 -9.113 4.115 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.761 -4.725 5.973 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -4.767 -8.719 4.741 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.268 -7.284 5.566 1.00 0.00 H new ATOM 798 N GLN A 60 -11.935 -6.971 2.843 1.00 0.00 N ATOM 799 CA GLN A 60 -13.342 -6.507 2.941 1.00 0.00 C ATOM 800 C GLN A 60 -13.806 -6.794 4.363 1.00 0.00 C ATOM 801 O GLN A 60 -14.906 -7.254 4.602 1.00 0.00 O ATOM 802 CB GLN A 60 -14.214 -7.282 1.953 1.00 0.00 C ATOM 803 CG GLN A 60 -14.137 -8.776 2.273 1.00 0.00 C ATOM 804 CD GLN A 60 -15.546 -9.320 2.514 1.00 0.00 C ATOM 805 OE1 GLN A 60 -16.500 -8.848 1.927 1.00 0.00 O ATOM 806 NE2 GLN A 60 -15.719 -10.296 3.361 1.00 0.00 N ATOM 0 H GLN A 60 -11.825 -7.961 2.622 1.00 0.00 H new ATOM 0 HA GLN A 60 -13.418 -5.445 2.708 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -15.247 -6.938 2.014 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -13.877 -7.099 0.932 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -13.665 -9.311 1.449 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -13.517 -8.938 3.155 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -14.918 -10.692 3.853 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -16.655 -10.664 3.531 1.00 0.00 H new ATOM 815 N VAL A 61 -12.943 -6.547 5.306 1.00 0.00 N ATOM 816 CA VAL A 61 -13.270 -6.820 6.729 1.00 0.00 C ATOM 817 C VAL A 61 -13.854 -5.563 7.373 1.00 0.00 C ATOM 818 O VAL A 61 -13.683 -4.464 6.886 1.00 0.00 O ATOM 819 CB VAL A 61 -11.981 -7.221 7.454 1.00 0.00 C ATOM 820 CG1 VAL A 61 -10.920 -6.136 7.252 1.00 0.00 C ATOM 821 CG2 VAL A 61 -12.259 -7.380 8.947 1.00 0.00 C ATOM 0 H VAL A 61 -12.012 -6.162 5.148 1.00 0.00 H new ATOM 0 HA VAL A 61 -14.003 -7.624 6.798 1.00 0.00 H new ATOM 0 HB VAL A 61 -11.621 -8.166 7.047 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -10.004 -6.423 7.768 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -10.716 -6.020 6.188 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -11.284 -5.191 7.656 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -11.340 -7.665 9.460 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -12.622 -6.436 9.352 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -13.013 -8.153 9.096 1.00 0.00 H new ATOM 831 N GLU A 62 -14.557 -5.724 8.460 1.00 0.00 N ATOM 832 CA GLU A 62 -15.172 -4.548 9.133 1.00 0.00 C ATOM 833 C GLU A 62 -14.087 -3.668 9.755 1.00 0.00 C ATOM 834 O GLU A 62 -13.513 -3.996 10.774 1.00 0.00 O ATOM 835 CB GLU A 62 -16.126 -5.028 10.226 1.00 0.00 C ATOM 836 CG GLU A 62 -17.409 -4.200 10.171 1.00 0.00 C ATOM 837 CD GLU A 62 -18.600 -5.063 10.586 1.00 0.00 C ATOM 838 OE1 GLU A 62 -18.389 -6.231 10.871 1.00 0.00 O ATOM 839 OE2 GLU A 62 -19.703 -4.544 10.609 1.00 0.00 O ATOM 0 H GLU A 62 -14.732 -6.622 8.911 1.00 0.00 H new ATOM 0 HA GLU A 62 -15.722 -3.965 8.394 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -16.355 -6.085 10.088 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -15.656 -4.929 11.205 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -17.325 -3.338 10.832 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -17.561 -3.815 9.163 1.00 0.00 H new ATOM 846 N LEU A 63 -13.817 -2.543 9.153 1.00 0.00 N ATOM 847 CA LEU A 63 -12.783 -1.625 9.706 1.00 0.00 C ATOM 848 C LEU A 63 -13.349 -0.202 9.726 1.00 0.00 C ATOM 849 O LEU A 63 -12.924 0.644 8.963 1.00 0.00 O ATOM 850 CB LEU A 63 -11.530 -1.663 8.825 1.00 0.00 C ATOM 851 CG LEU A 63 -10.278 -1.501 9.694 1.00 0.00 C ATOM 852 CD1 LEU A 63 -10.508 -0.415 10.748 1.00 0.00 C ATOM 853 CD2 LEU A 63 -9.967 -2.824 10.391 1.00 0.00 C ATOM 0 H LEU A 63 -14.270 -2.219 8.298 1.00 0.00 H new ATOM 0 HA LEU A 63 -12.517 -1.937 10.716 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -11.486 -2.606 8.280 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -11.573 -0.867 8.081 1.00 0.00 H new ATOM 0 HG LEU A 63 -9.440 -1.213 9.060 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -9.613 -0.307 11.361 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -10.726 0.532 10.254 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -11.350 -0.695 11.381 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.077 -2.709 11.009 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -10.810 -3.111 11.019 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.792 -3.597 9.643 1.00 0.00 H new ATOM 865 N PRO A 64 -14.305 0.013 10.594 1.00 0.00 N ATOM 866 CA PRO A 64 -14.971 1.320 10.737 1.00 0.00 C ATOM 867 C PRO A 64 -14.093 2.296 11.526 1.00 0.00 C ATOM 868 O PRO A 64 -13.240 1.899 12.295 1.00 0.00 O ATOM 869 CB PRO A 64 -16.249 0.989 11.512 1.00 0.00 C ATOM 870 CG PRO A 64 -15.982 -0.346 12.250 1.00 0.00 C ATOM 871 CD PRO A 64 -14.808 -1.026 11.517 1.00 0.00 C ATOM 0 HA PRO A 64 -15.168 1.802 9.780 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -16.490 1.782 12.220 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -17.099 0.896 10.836 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -15.735 -0.168 13.296 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -16.868 -0.981 12.236 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -14.035 -1.346 12.215 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -15.137 -1.913 10.976 1.00 0.00 H new ATOM 879 N LEU A 65 -14.307 3.571 11.349 1.00 0.00 N ATOM 880 CA LEU A 65 -13.496 4.570 12.096 1.00 0.00 C ATOM 881 C LEU A 65 -13.670 4.310 13.591 1.00 0.00 C ATOM 882 O LEU A 65 -12.732 4.385 14.359 1.00 0.00 O ATOM 883 CB LEU A 65 -13.977 5.987 11.764 1.00 0.00 C ATOM 884 CG LEU A 65 -13.203 6.532 10.558 1.00 0.00 C ATOM 885 CD1 LEU A 65 -11.781 6.903 10.978 1.00 0.00 C ATOM 886 CD2 LEU A 65 -13.135 5.468 9.462 1.00 0.00 C ATOM 0 H LEU A 65 -15.008 3.963 10.720 1.00 0.00 H new ATOM 0 HA LEU A 65 -12.447 4.481 11.815 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -15.045 5.976 11.547 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -13.833 6.640 12.625 1.00 0.00 H new ATOM 0 HG LEU A 65 -13.717 7.416 10.181 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -11.236 7.290 10.117 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -11.819 7.666 11.756 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -11.272 6.019 11.362 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -12.584 5.861 8.607 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -12.628 4.583 9.845 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -14.145 5.201 9.151 1.00 0.00 H new ATOM 898 N LYS A 66 -14.865 3.987 14.005 1.00 0.00 N ATOM 899 CA LYS A 66 -15.096 3.704 15.446 1.00 0.00 C ATOM 900 C LYS A 66 -14.129 2.606 15.882 1.00 0.00 C ATOM 901 O LYS A 66 -13.384 2.758 16.828 1.00 0.00 O ATOM 902 CB LYS A 66 -16.537 3.235 15.657 1.00 0.00 C ATOM 903 CG LYS A 66 -17.318 4.304 16.424 1.00 0.00 C ATOM 904 CD LYS A 66 -18.486 4.796 15.567 1.00 0.00 C ATOM 905 CE LYS A 66 -17.939 5.530 14.343 1.00 0.00 C ATOM 906 NZ LYS A 66 -19.062 6.157 13.592 1.00 0.00 N ATOM 0 H LYS A 66 -15.688 3.908 13.408 1.00 0.00 H new ATOM 0 HA LYS A 66 -14.931 4.606 16.035 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -17.012 3.043 14.695 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -16.547 2.296 16.210 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -17.690 3.894 17.363 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -16.662 5.137 16.677 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -19.103 3.954 15.255 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -19.125 5.461 16.149 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -17.225 6.293 14.653 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -17.402 4.834 13.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -18.687 6.656 12.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -19.728 5.420 13.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -19.556 6.834 14.208 1.00 0.00 H new ATOM 920 N VAL A 67 -14.119 1.504 15.180 1.00 0.00 N ATOM 921 CA VAL A 67 -13.180 0.409 15.538 1.00 0.00 C ATOM 922 C VAL A 67 -11.782 1.012 15.661 1.00 0.00 C ATOM 923 O VAL A 67 -11.084 0.794 16.631 1.00 0.00 O ATOM 924 CB VAL A 67 -13.210 -0.661 14.441 1.00 0.00 C ATOM 925 CG1 VAL A 67 -11.896 -1.447 14.419 1.00 0.00 C ATOM 926 CG2 VAL A 67 -14.360 -1.627 14.721 1.00 0.00 C ATOM 0 H VAL A 67 -14.720 1.318 14.377 1.00 0.00 H new ATOM 0 HA VAL A 67 -13.464 -0.058 16.481 1.00 0.00 H new ATOM 0 HB VAL A 67 -13.346 -0.173 13.476 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -11.937 -2.202 13.634 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -11.068 -0.766 14.225 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -11.747 -1.934 15.383 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -14.389 -2.392 13.945 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -14.210 -2.100 15.692 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -15.302 -1.079 14.726 1.00 0.00 H new ATOM 936 N LEU A 68 -11.376 1.787 14.693 1.00 0.00 N ATOM 937 CA LEU A 68 -10.035 2.418 14.776 1.00 0.00 C ATOM 938 C LEU A 68 -9.958 3.193 16.095 1.00 0.00 C ATOM 939 O LEU A 68 -8.894 3.423 16.631 1.00 0.00 O ATOM 940 CB LEU A 68 -9.831 3.365 13.586 1.00 0.00 C ATOM 941 CG LEU A 68 -8.342 3.447 13.245 1.00 0.00 C ATOM 942 CD1 LEU A 68 -8.059 2.630 11.985 1.00 0.00 C ATOM 943 CD2 LEU A 68 -7.954 4.905 12.993 1.00 0.00 C ATOM 0 H LEU A 68 -11.913 2.008 13.854 1.00 0.00 H new ATOM 0 HA LEU A 68 -9.253 1.660 14.744 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -10.393 3.007 12.723 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -10.214 4.356 13.827 1.00 0.00 H new ATOM 0 HG LEU A 68 -7.761 3.050 14.078 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -6.998 2.690 11.743 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -8.334 1.589 12.157 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -8.643 3.028 11.155 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -6.893 4.962 12.750 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -8.538 5.298 12.161 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -8.154 5.495 13.888 1.00 0.00 H new ATOM 955 N PHE A 69 -11.090 3.575 16.633 1.00 0.00 N ATOM 956 CA PHE A 69 -11.091 4.312 17.930 1.00 0.00 C ATOM 957 C PHE A 69 -11.115 3.302 19.078 1.00 0.00 C ATOM 958 O PHE A 69 -10.456 3.474 20.085 1.00 0.00 O ATOM 959 CB PHE A 69 -12.324 5.207 18.026 1.00 0.00 C ATOM 960 CG PHE A 69 -11.984 6.586 17.520 1.00 0.00 C ATOM 961 CD1 PHE A 69 -11.178 7.432 18.290 1.00 0.00 C ATOM 962 CD2 PHE A 69 -12.478 7.024 16.285 1.00 0.00 C ATOM 963 CE1 PHE A 69 -10.862 8.713 17.826 1.00 0.00 C ATOM 964 CE2 PHE A 69 -12.162 8.305 15.819 1.00 0.00 C ATOM 965 CZ PHE A 69 -11.354 9.151 16.591 1.00 0.00 C ATOM 0 H PHE A 69 -12.011 3.408 16.229 1.00 0.00 H new ATOM 0 HA PHE A 69 -10.196 4.930 17.991 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -13.140 4.784 17.440 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -12.668 5.261 19.059 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.799 7.095 19.244 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -13.103 6.373 15.692 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -10.238 9.364 18.421 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.540 8.642 14.865 1.00 0.00 H new ATOM 0 HZ PHE A 69 -11.111 10.141 16.233 1.00 0.00 H new ATOM 975 N ALA A 70 -11.869 2.246 18.932 1.00 0.00 N ATOM 976 CA ALA A 70 -11.929 1.215 20.006 1.00 0.00 C ATOM 977 C ALA A 70 -10.565 0.552 20.111 1.00 0.00 C ATOM 978 O ALA A 70 -10.127 0.144 21.168 1.00 0.00 O ATOM 979 CB ALA A 70 -12.959 0.145 19.634 1.00 0.00 C ATOM 0 H ALA A 70 -12.447 2.053 18.114 1.00 0.00 H new ATOM 0 HA ALA A 70 -12.208 1.683 20.950 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -13.001 -0.608 20.421 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -13.940 0.607 19.521 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -12.670 -0.327 18.695 1.00 0.00 H new ATOM 985 N GLN A 71 -9.906 0.430 19.002 1.00 0.00 N ATOM 986 CA GLN A 71 -8.573 -0.222 18.977 1.00 0.00 C ATOM 987 C GLN A 71 -7.714 0.529 17.959 1.00 0.00 C ATOM 988 O GLN A 71 -7.444 0.035 16.882 1.00 0.00 O ATOM 989 CB GLN A 71 -8.729 -1.700 18.565 1.00 0.00 C ATOM 990 CG GLN A 71 -10.210 -2.002 18.266 1.00 0.00 C ATOM 991 CD GLN A 71 -10.482 -3.498 18.362 1.00 0.00 C ATOM 992 OE1 GLN A 71 -9.576 -4.305 18.288 1.00 0.00 O ATOM 993 NE2 GLN A 71 -11.712 -3.902 18.528 1.00 0.00 N ATOM 0 H GLN A 71 -10.238 0.759 18.096 1.00 0.00 H new ATOM 0 HA GLN A 71 -8.103 -0.192 19.960 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -8.120 -1.908 17.685 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -8.369 -2.350 19.363 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -10.846 -1.465 18.970 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -10.466 -1.644 17.269 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -12.469 -3.221 18.590 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -11.917 -4.899 18.596 1.00 0.00 H new ATOM 1002 N PRO A 72 -7.343 1.728 18.333 1.00 0.00 N ATOM 1003 CA PRO A 72 -6.545 2.620 17.478 1.00 0.00 C ATOM 1004 C PRO A 72 -5.070 2.228 17.452 1.00 0.00 C ATOM 1005 O PRO A 72 -4.216 3.037 17.755 1.00 0.00 O ATOM 1006 CB PRO A 72 -6.701 3.994 18.139 1.00 0.00 C ATOM 1007 CG PRO A 72 -7.106 3.729 19.608 1.00 0.00 C ATOM 1008 CD PRO A 72 -7.680 2.301 19.653 1.00 0.00 C ATOM 0 HA PRO A 72 -6.880 2.585 16.441 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -5.769 4.557 18.089 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -7.460 4.587 17.628 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -6.245 3.822 20.270 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -7.846 4.455 19.943 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -7.238 1.720 20.463 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -8.757 2.311 19.819 1.00 0.00 H new ATOM 1016 N THR A 73 -4.736 1.020 17.097 1.00 0.00 N ATOM 1017 CA THR A 73 -3.289 0.690 17.080 1.00 0.00 C ATOM 1018 C THR A 73 -2.950 -0.444 16.099 1.00 0.00 C ATOM 1019 O THR A 73 -3.807 -1.037 15.491 1.00 0.00 O ATOM 1020 CB THR A 73 -2.870 0.324 18.491 1.00 0.00 C ATOM 1021 OG1 THR A 73 -1.474 0.182 18.524 1.00 0.00 O ATOM 1022 CG2 THR A 73 -3.540 -0.977 18.893 1.00 0.00 C ATOM 0 H THR A 73 -5.376 0.273 16.827 1.00 0.00 H new ATOM 0 HA THR A 73 -2.738 1.563 16.730 1.00 0.00 H new ATOM 0 HB THR A 73 -3.171 1.105 19.190 1.00 0.00 H new ATOM 0 HG1 THR A 73 -1.059 0.914 18.022 1.00 0.00 H new ATOM 0 HG21 THR A 73 -3.240 -1.242 19.907 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.623 -0.856 18.854 1.00 0.00 H new ATOM 0 HG23 THR A 73 -3.239 -1.769 18.207 1.00 0.00 H new ATOM 1030 N ILE A 74 -1.680 -0.734 15.941 1.00 0.00 N ATOM 1031 CA ILE A 74 -1.259 -1.810 14.987 1.00 0.00 C ATOM 1032 C ILE A 74 -1.735 -3.188 15.450 1.00 0.00 C ATOM 1033 O ILE A 74 -2.627 -3.772 14.868 1.00 0.00 O ATOM 1034 CB ILE A 74 0.270 -1.847 14.866 1.00 0.00 C ATOM 1035 CG1 ILE A 74 0.840 -0.438 15.042 1.00 0.00 C ATOM 1036 CG2 ILE A 74 0.647 -2.387 13.485 1.00 0.00 C ATOM 1037 CD1 ILE A 74 2.268 -0.376 14.499 1.00 0.00 C ATOM 0 H ILE A 74 -0.915 -0.271 16.432 1.00 0.00 H new ATOM 0 HA ILE A 74 -1.712 -1.578 14.023 1.00 0.00 H new ATOM 0 HB ILE A 74 0.683 -2.494 15.640 1.00 0.00 H new ATOM 0 HG12 ILE A 74 0.213 0.284 14.520 1.00 0.00 H new ATOM 0 HG13 ILE A 74 0.832 -0.163 16.097 1.00 0.00 H new ATOM 0 HG21 ILE A 74 1.732 -2.417 13.390 1.00 0.00 H new ATOM 0 HG22 ILE A 74 0.244 -3.393 13.365 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.233 -1.737 12.715 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.663 0.631 14.630 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.894 -1.085 15.041 1.00 0.00 H new ATOM 0 HD13 ILE A 74 2.266 -0.630 13.439 1.00 0.00 H new ATOM 1049 N LYS A 75 -1.131 -3.727 16.472 1.00 0.00 N ATOM 1050 CA LYS A 75 -1.534 -5.081 16.936 1.00 0.00 C ATOM 1051 C LYS A 75 -3.058 -5.172 17.003 1.00 0.00 C ATOM 1052 O LYS A 75 -3.660 -6.101 16.503 1.00 0.00 O ATOM 1053 CB LYS A 75 -0.943 -5.345 18.322 1.00 0.00 C ATOM 1054 CG LYS A 75 -1.578 -6.601 18.919 1.00 0.00 C ATOM 1055 CD LYS A 75 -0.952 -6.890 20.285 1.00 0.00 C ATOM 1056 CE LYS A 75 0.445 -7.483 20.091 1.00 0.00 C ATOM 1057 NZ LYS A 75 0.897 -8.117 21.363 1.00 0.00 N ATOM 0 H LYS A 75 -0.378 -3.289 17.004 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.160 -5.827 16.235 1.00 0.00 H new ATOM 0 HB2 LYS A 75 0.137 -5.470 18.250 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -1.122 -4.490 18.974 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -2.654 -6.463 19.022 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -1.428 -7.450 18.252 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -0.891 -5.973 20.870 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -1.579 -7.584 20.845 1.00 0.00 H new ATOM 0 HE2 LYS A 75 0.430 -8.221 19.289 1.00 0.00 H new ATOM 0 HE3 LYS A 75 1.145 -6.702 19.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 1.847 -8.520 21.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 0.926 -7.401 22.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 0.234 -8.873 21.629 1.00 0.00 H new ATOM 1071 N ALA A 76 -3.682 -4.214 17.623 1.00 0.00 N ATOM 1072 CA ALA A 76 -5.166 -4.235 17.735 1.00 0.00 C ATOM 1073 C ALA A 76 -5.802 -4.068 16.347 1.00 0.00 C ATOM 1074 O ALA A 76 -6.357 -4.998 15.795 1.00 0.00 O ATOM 1075 CB ALA A 76 -5.607 -3.089 18.649 1.00 0.00 C ATOM 0 H ALA A 76 -3.227 -3.412 18.060 1.00 0.00 H new ATOM 0 HA ALA A 76 -5.489 -5.189 18.153 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -6.693 -3.093 18.739 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -5.160 -3.217 19.635 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -5.282 -2.139 18.224 1.00 0.00 H new ATOM 1081 N LEU A 77 -5.726 -2.890 15.783 1.00 0.00 N ATOM 1082 CA LEU A 77 -6.324 -2.659 14.429 1.00 0.00 C ATOM 1083 C LEU A 77 -6.004 -3.860 13.532 1.00 0.00 C ATOM 1084 O LEU A 77 -6.891 -4.498 12.997 1.00 0.00 O ATOM 1085 CB LEU A 77 -5.724 -1.368 13.840 1.00 0.00 C ATOM 1086 CG LEU A 77 -6.671 -0.727 12.829 1.00 0.00 C ATOM 1087 CD1 LEU A 77 -6.788 -1.607 11.597 1.00 0.00 C ATOM 1088 CD2 LEU A 77 -8.039 -0.541 13.470 1.00 0.00 C ATOM 0 H LEU A 77 -5.276 -2.076 16.200 1.00 0.00 H new ATOM 0 HA LEU A 77 -7.406 -2.551 14.498 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -5.515 -0.662 14.644 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -4.773 -1.594 13.358 1.00 0.00 H new ATOM 0 HG LEU A 77 -6.278 0.244 12.528 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -7.466 -1.142 10.881 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -5.805 -1.727 11.141 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -7.177 -2.584 11.883 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -8.718 -0.083 12.751 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -8.433 -1.511 13.775 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -7.947 0.104 14.344 1.00 0.00 H new ATOM 1100 N ALA A 78 -4.748 -4.190 13.382 1.00 0.00 N ATOM 1101 CA ALA A 78 -4.388 -5.366 12.540 1.00 0.00 C ATOM 1102 C ALA A 78 -5.234 -6.557 12.984 1.00 0.00 C ATOM 1103 O ALA A 78 -5.952 -7.150 12.204 1.00 0.00 O ATOM 1104 CB ALA A 78 -2.904 -5.695 12.719 1.00 0.00 C ATOM 0 H ALA A 78 -3.960 -3.698 13.804 1.00 0.00 H new ATOM 0 HA ALA A 78 -4.576 -5.144 11.490 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.645 -6.555 12.102 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.302 -4.838 12.417 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -2.706 -5.927 13.766 1.00 0.00 H new ATOM 1110 N GLN A 79 -5.165 -6.899 14.241 1.00 0.00 N ATOM 1111 CA GLN A 79 -5.977 -8.037 14.751 1.00 0.00 C ATOM 1112 C GLN A 79 -7.429 -7.833 14.305 1.00 0.00 C ATOM 1113 O GLN A 79 -8.075 -8.746 13.830 1.00 0.00 O ATOM 1114 CB GLN A 79 -5.864 -8.071 16.285 1.00 0.00 C ATOM 1115 CG GLN A 79 -7.195 -8.475 16.941 1.00 0.00 C ATOM 1116 CD GLN A 79 -7.503 -9.940 16.624 1.00 0.00 C ATOM 1117 OE1 GLN A 79 -6.720 -10.613 15.984 1.00 0.00 O ATOM 1118 NE2 GLN A 79 -8.621 -10.465 17.049 1.00 0.00 N ATOM 0 H GLN A 79 -4.580 -6.438 14.938 1.00 0.00 H new ATOM 0 HA GLN A 79 -5.620 -8.988 14.356 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -5.085 -8.775 16.578 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -5.561 -7.090 16.650 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -7.138 -8.331 18.020 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -8.000 -7.837 16.576 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -9.278 -9.899 17.586 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -8.837 -11.440 16.844 1.00 0.00 H new ATOM 1127 N TYR A 80 -7.945 -6.642 14.446 1.00 0.00 N ATOM 1128 CA TYR A 80 -9.348 -6.395 14.019 1.00 0.00 C ATOM 1129 C TYR A 80 -9.497 -6.826 12.560 1.00 0.00 C ATOM 1130 O TYR A 80 -10.517 -7.344 12.150 1.00 0.00 O ATOM 1131 CB TYR A 80 -9.687 -4.908 14.156 1.00 0.00 C ATOM 1132 CG TYR A 80 -11.167 -4.765 14.417 1.00 0.00 C ATOM 1133 CD1 TYR A 80 -11.657 -4.846 15.726 1.00 0.00 C ATOM 1134 CD2 TYR A 80 -12.053 -4.561 13.352 1.00 0.00 C ATOM 1135 CE1 TYR A 80 -13.031 -4.724 15.970 1.00 0.00 C ATOM 1136 CE2 TYR A 80 -13.427 -4.441 13.594 1.00 0.00 C ATOM 1137 CZ TYR A 80 -13.917 -4.522 14.904 1.00 0.00 C ATOM 1138 OH TYR A 80 -15.273 -4.411 15.141 1.00 0.00 O ATOM 0 H TYR A 80 -7.458 -5.835 14.836 1.00 0.00 H new ATOM 0 HA TYR A 80 -10.030 -6.966 14.650 1.00 0.00 H new ATOM 0 HB2 TYR A 80 -9.116 -4.465 14.972 1.00 0.00 H new ATOM 0 HB3 TYR A 80 -9.411 -4.373 13.247 1.00 0.00 H new ATOM 0 HD1 TYR A 80 -10.975 -5.003 16.549 1.00 0.00 H new ATOM 0 HD2 TYR A 80 -11.676 -4.496 12.342 1.00 0.00 H new ATOM 0 HE1 TYR A 80 -13.407 -4.786 16.980 1.00 0.00 H new ATOM 0 HE2 TYR A 80 -14.109 -4.286 12.771 1.00 0.00 H new ATOM 0 HH TYR A 80 -15.743 -4.273 14.292 1.00 0.00 H new ATOM 1148 N VAL A 81 -8.472 -6.619 11.779 1.00 0.00 N ATOM 1149 CA VAL A 81 -8.520 -7.016 10.337 1.00 0.00 C ATOM 1150 C VAL A 81 -8.262 -8.506 10.227 1.00 0.00 C ATOM 1151 O VAL A 81 -9.073 -9.277 9.753 1.00 0.00 O ATOM 1152 CB VAL A 81 -7.391 -6.318 9.569 1.00 0.00 C ATOM 1153 CG1 VAL A 81 -7.842 -6.048 8.138 1.00 0.00 C ATOM 1154 CG2 VAL A 81 -7.016 -5.012 10.266 1.00 0.00 C ATOM 0 H VAL A 81 -7.596 -6.189 12.077 1.00 0.00 H new ATOM 0 HA VAL A 81 -9.495 -6.744 9.932 1.00 0.00 H new ATOM 0 HB VAL A 81 -6.512 -6.963 9.548 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -7.040 -5.552 7.591 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -8.085 -6.991 7.649 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -8.724 -5.407 8.149 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -6.213 -4.523 9.714 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -7.885 -4.355 10.301 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.681 -5.225 11.281 1.00 0.00 H new ATOM 1164 N ALA A 82 -7.101 -8.888 10.648 1.00 0.00 N ATOM 1165 CA ALA A 82 -6.679 -10.298 10.584 1.00 0.00 C ATOM 1166 C ALA A 82 -7.719 -11.201 11.250 1.00 0.00 C ATOM 1167 O ALA A 82 -8.323 -12.038 10.611 1.00 0.00 O ATOM 1168 CB ALA A 82 -5.347 -10.384 11.310 1.00 0.00 C ATOM 0 H ALA A 82 -6.405 -8.258 11.047 1.00 0.00 H new ATOM 0 HA ALA A 82 -6.582 -10.633 9.551 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -4.988 -11.413 11.292 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -4.621 -9.738 10.816 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -5.475 -10.063 12.344 1.00 0.00 H new ATOM 1174 N THR A 83 -7.934 -11.045 12.526 1.00 0.00 N ATOM 1175 CA THR A 83 -8.936 -11.906 13.216 1.00 0.00 C ATOM 1176 C THR A 83 -10.015 -11.031 13.855 1.00 0.00 C ATOM 1177 O THR A 83 -11.094 -10.952 13.293 1.00 0.00 O ATOM 1178 CB THR A 83 -8.239 -12.734 14.300 1.00 0.00 C ATOM 1179 OG1 THR A 83 -6.881 -12.327 14.408 1.00 0.00 O ATOM 1180 CG2 THR A 83 -8.302 -14.215 13.929 1.00 0.00 C ATOM 0 H THR A 83 -7.462 -10.362 13.119 1.00 0.00 H new ATOM 0 HA THR A 83 -9.398 -12.574 12.489 1.00 0.00 H new ATOM 0 HB THR A 83 -8.740 -12.578 15.255 1.00 0.00 H new ATOM 0 HG1 THR A 83 -6.780 -11.724 15.174 1.00 0.00 H new ATOM 0 HG21 THR A 83 -7.806 -14.805 14.700 1.00 0.00 H new ATOM 0 HG22 THR A 83 -9.344 -14.526 13.848 1.00 0.00 H new ATOM 0 HG23 THR A 83 -7.801 -14.372 12.974 1.00 0.00 H new