USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 315 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 20 TYR OH : rot -146:sc= 0.288 USER MOD Set 1.2: A 29 GLN : amide:sc= -4.35! C(o=-4.1!,f=-14!) USER MOD Single : A 7 ASN : amide:sc= 0.0487 X(o=0.049,f=-0.056) USER MOD Single : A 9 TYR OH : rot -65:sc= -0.766! USER MOD Single : A 21 ASN :FLIP amide:sc= -5.6! C(o=-6.2!,f=-5.6!) USER MOD Single : A 22 THR OG1 : rot -150:sc= -1.18 USER MOD Single : A 24 ASN : amide:sc= -0.489 X(o=-0.49,f=-0.0045) USER MOD Single : A 26 CYS SG : rot 71:sc= 0.0145! USER MOD Single : A 27 LYS NZ :NH3+ -146:sc= -0.351 (180deg=-1.88!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -148:sc= -0.0815 (180deg=-0.833) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -1.3! C(o=-1.3!,f=-2.6!) USER MOD Single : A 43 SER OG : rot 180:sc= -0.162 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.64 X(o=-0.64,f=-0.14) USER MOD Single : A 48 LYS NZ :NH3+ -158:sc=-0.00548 (180deg=-0.177) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -8.476 12.282 1.620 1.00 0.00 N ATOM 2 CA GLY A 6 -7.591 11.114 1.339 1.00 0.00 C ATOM 3 C GLY A 6 -8.182 9.861 1.985 1.00 0.00 C ATOM 4 O GLY A 6 -9.108 9.935 2.768 1.00 0.00 O ATOM 0 HA2 GLY A 6 -7.492 10.969 0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.590 11.300 1.729 1.00 0.00 H new ATOM 8 N ASN A 7 -7.667 8.706 1.665 1.00 0.00 N ATOM 9 CA ASN A 7 -8.231 7.474 2.262 1.00 0.00 C ATOM 10 C ASN A 7 -7.133 6.543 2.744 1.00 0.00 C ATOM 11 O ASN A 7 -5.972 6.876 2.757 1.00 0.00 O ATOM 12 CB ASN A 7 -9.045 6.726 1.219 1.00 0.00 C ATOM 13 CG ASN A 7 -10.537 6.962 1.451 1.00 0.00 C ATOM 14 OD1 ASN A 7 -11.339 6.065 1.288 1.00 0.00 O ATOM 15 ND2 ASN A 7 -10.948 8.144 1.826 1.00 0.00 N ATOM 0 H ASN A 7 -6.888 8.567 1.022 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.853 7.773 3.106 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.767 7.061 0.220 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.825 5.660 1.270 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.942 8.313 1.982 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.275 8.898 1.963 1.00 0.00 H new ATOM 22 N PHE A 8 -7.512 5.355 3.112 1.00 0.00 N ATOM 23 CA PHE A 8 -6.517 4.354 3.577 1.00 0.00 C ATOM 24 C PHE A 8 -6.262 3.373 2.438 1.00 0.00 C ATOM 25 O PHE A 8 -7.108 3.184 1.587 1.00 0.00 O ATOM 26 CB PHE A 8 -7.078 3.593 4.782 1.00 0.00 C ATOM 27 CG PHE A 8 -6.996 4.456 6.016 1.00 0.00 C ATOM 28 CD1 PHE A 8 -7.960 5.446 6.244 1.00 0.00 C ATOM 29 CD2 PHE A 8 -5.960 4.264 6.937 1.00 0.00 C ATOM 30 CE1 PHE A 8 -7.888 6.243 7.391 1.00 0.00 C ATOM 31 CE2 PHE A 8 -5.888 5.061 8.086 1.00 0.00 C ATOM 32 CZ PHE A 8 -6.851 6.050 8.312 1.00 0.00 C ATOM 0 H PHE A 8 -8.479 5.031 3.111 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.592 4.851 3.868 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.113 3.309 4.594 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.517 2.671 4.934 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.760 5.594 5.533 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.216 3.501 6.762 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.631 7.007 7.566 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.089 4.912 8.797 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.795 6.665 9.198 1.00 0.00 H new ATOM 42 N TYR A 9 -5.121 2.742 2.389 1.00 0.00 N ATOM 43 CA TYR A 9 -4.899 1.792 1.259 1.00 0.00 C ATOM 44 C TYR A 9 -4.028 0.603 1.649 1.00 0.00 C ATOM 45 O TYR A 9 -2.824 0.716 1.755 1.00 0.00 O ATOM 46 CB TYR A 9 -4.232 2.510 0.089 1.00 0.00 C ATOM 47 CG TYR A 9 -4.998 2.183 -1.161 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.303 0.851 -1.446 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.422 3.201 -2.020 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.031 0.531 -2.590 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.149 2.882 -3.172 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.455 1.546 -3.457 1.00 0.00 C ATOM 53 OH TYR A 9 -7.179 1.232 -4.589 1.00 0.00 O ATOM 0 H TYR A 9 -4.356 2.836 3.057 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.883 1.418 0.977 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.223 3.587 0.259 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.193 2.194 -0.008 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.974 0.068 -0.779 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.189 4.231 -1.795 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.268 -0.500 -2.808 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.474 3.666 -3.841 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.623 0.700 -5.196 1.00 0.00 H new ATOM 63 N ALA A 10 -4.617 -0.558 1.781 1.00 0.00 N ATOM 64 CA ALA A 10 -3.803 -1.765 2.081 1.00 0.00 C ATOM 65 C ALA A 10 -3.192 -2.187 0.751 1.00 0.00 C ATOM 66 O ALA A 10 -3.817 -2.847 -0.056 1.00 0.00 O ATOM 67 CB ALA A 10 -4.704 -2.879 2.619 1.00 0.00 C ATOM 0 H ALA A 10 -5.621 -0.718 1.694 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.039 -1.565 2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.102 -3.761 2.837 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.195 -2.541 3.531 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.458 -3.130 1.872 1.00 0.00 H new ATOM 73 N VAL A 11 -2.002 -1.730 0.481 1.00 0.00 N ATOM 74 CA VAL A 11 -1.378 -2.014 -0.839 1.00 0.00 C ATOM 75 C VAL A 11 -0.112 -2.861 -0.719 1.00 0.00 C ATOM 76 O VAL A 11 0.433 -3.050 0.346 1.00 0.00 O ATOM 77 CB VAL A 11 -1.002 -0.672 -1.455 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.622 -0.866 -2.911 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.192 0.284 -1.355 1.00 0.00 C ATOM 0 H VAL A 11 -1.434 -1.172 1.118 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.088 -2.574 -1.447 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.152 -0.251 -0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.354 0.096 -3.348 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.228 -1.545 -2.978 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.467 -1.289 -3.454 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.925 1.245 -1.795 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.043 -0.137 -1.891 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.457 0.426 -0.307 1.00 0.00 H new ATOM 89 N ARG A 12 0.373 -3.346 -1.835 1.00 0.00 N ATOM 90 CA ARG A 12 1.619 -4.152 -1.829 1.00 0.00 C ATOM 91 C ARG A 12 1.393 -5.478 -1.100 1.00 0.00 C ATOM 92 O ARG A 12 1.914 -5.703 -0.028 1.00 0.00 O ATOM 93 CB ARG A 12 2.719 -3.359 -1.127 1.00 0.00 C ATOM 94 CG ARG A 12 4.036 -3.530 -1.886 1.00 0.00 C ATOM 95 CD ARG A 12 5.194 -3.607 -0.891 1.00 0.00 C ATOM 96 NE ARG A 12 5.962 -4.864 -1.119 1.00 0.00 N ATOM 97 CZ ARG A 12 6.661 -5.012 -2.211 1.00 0.00 C ATOM 98 NH1 ARG A 12 7.251 -3.981 -2.753 1.00 0.00 N ATOM 99 NH2 ARG A 12 6.772 -6.191 -2.761 1.00 0.00 N ATOM 0 H ARG A 12 -0.049 -3.214 -2.754 1.00 0.00 H new ATOM 0 HA ARG A 12 1.913 -4.368 -2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.448 -2.304 -1.081 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.832 -3.705 -0.099 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.003 -4.435 -2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.185 -2.694 -2.569 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.847 -2.743 -1.009 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.813 -3.581 0.130 1.00 0.00 H new ATOM 0 HE ARG A 12 5.941 -5.608 -0.422 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.166 -3.060 -2.323 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.797 -4.097 -3.607 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.312 -6.997 -2.337 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.318 -6.306 -3.615 1.00 0.00 H new ATOM 195 N GLY A 18 1.034 -2.525 2.905 1.00 0.00 N ATOM 196 CA GLY A 18 1.188 -1.261 3.678 1.00 0.00 C ATOM 197 C GLY A 18 -0.094 -0.440 3.559 1.00 0.00 C ATOM 198 O GLY A 18 -0.515 -0.081 2.476 1.00 0.00 O ATOM 0 HA2 GLY A 18 1.395 -1.484 4.725 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.036 -0.690 3.299 1.00 0.00 H new ATOM 202 N ILE A 19 -0.728 -0.148 4.660 1.00 0.00 N ATOM 203 CA ILE A 19 -1.984 0.631 4.602 1.00 0.00 C ATOM 204 C ILE A 19 -1.682 2.127 4.585 1.00 0.00 C ATOM 205 O ILE A 19 -1.234 2.691 5.564 1.00 0.00 O ATOM 206 CB ILE A 19 -2.853 0.302 5.810 1.00 0.00 C ATOM 207 CG1 ILE A 19 -2.701 -1.189 6.124 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.313 0.632 5.479 1.00 0.00 C ATOM 209 CD1 ILE A 19 -3.888 -1.690 6.939 1.00 0.00 C ATOM 0 H ILE A 19 -0.426 -0.418 5.596 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.515 0.366 3.688 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.548 0.888 6.677 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.625 -1.756 5.196 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.777 -1.357 6.677 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.942 0.400 6.338 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.401 1.692 5.241 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.635 0.039 4.623 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.761 -2.751 7.152 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.946 -1.136 7.876 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.807 -1.541 6.372 1.00 0.00 H new ATOM 221 N TYR A 20 -1.948 2.781 3.489 1.00 0.00 N ATOM 222 CA TYR A 20 -1.702 4.245 3.428 1.00 0.00 C ATOM 223 C TYR A 20 -2.875 4.942 4.076 1.00 0.00 C ATOM 224 O TYR A 20 -3.783 4.309 4.576 1.00 0.00 O ATOM 225 CB TYR A 20 -1.630 4.720 1.987 1.00 0.00 C ATOM 226 CG TYR A 20 -0.590 3.920 1.239 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.701 3.797 1.764 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.914 3.301 0.027 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.670 3.056 1.079 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.055 2.558 -0.661 1.00 0.00 C ATOM 231 CZ TYR A 20 1.347 2.435 -0.135 1.00 0.00 C ATOM 232 OH TYR A 20 2.302 1.702 -0.810 1.00 0.00 O ATOM 0 H TYR A 20 -2.324 2.365 2.637 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.761 4.467 3.931 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.603 4.608 1.508 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.379 5.780 1.955 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.950 4.275 2.700 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.911 3.396 -0.378 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.666 2.963 1.486 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.195 2.080 -1.597 1.00 0.00 H new ATOM 0 HH TYR A 20 2.164 1.796 -1.776 1.00 0.00 H new ATOM 242 N ASN A 21 -2.856 6.239 4.072 1.00 0.00 N ATOM 243 CA ASN A 21 -3.946 7.000 4.689 1.00 0.00 C ATOM 244 C ASN A 21 -3.878 8.418 4.138 1.00 0.00 C ATOM 245 O ASN A 21 -3.640 9.372 4.850 1.00 0.00 O ATOM 246 CB ASN A 21 -3.674 6.986 6.167 1.00 0.00 C ATOM 247 CG ASN A 21 -4.491 8.069 6.874 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.890 9.141 7.315 1.00 0.00 O flip ATOM 249 ND2 ASN A 21 -5.689 7.941 7.026 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.115 6.806 3.658 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.935 6.589 4.484 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.923 6.008 6.579 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.611 7.148 6.348 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.160 7.104 6.682 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.224 8.670 7.497 1.00 0.00 H new ATOM 256 N THR A 22 -4.052 8.551 2.856 1.00 0.00 N ATOM 257 CA THR A 22 -3.964 9.883 2.236 1.00 0.00 C ATOM 258 C THR A 22 -4.675 9.868 0.892 1.00 0.00 C ATOM 259 O THR A 22 -4.959 8.824 0.336 1.00 0.00 O ATOM 260 CB THR A 22 -2.491 10.221 2.007 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.700 9.602 3.012 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.296 11.729 2.056 1.00 0.00 C ATOM 0 H THR A 22 -4.252 7.785 2.213 1.00 0.00 H new ATOM 0 HA THR A 22 -4.429 10.622 2.889 1.00 0.00 H new ATOM 0 HB THR A 22 -2.184 9.853 1.028 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.902 10.145 3.181 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.245 11.965 1.892 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.899 12.199 1.279 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.605 12.104 3.032 1.00 0.00 H new ATOM 270 N TRP A 23 -4.931 11.016 0.343 1.00 0.00 N ATOM 271 CA TRP A 23 -5.566 11.053 -0.993 1.00 0.00 C ATOM 272 C TRP A 23 -4.475 10.742 -2.006 1.00 0.00 C ATOM 273 O TRP A 23 -4.627 9.919 -2.888 1.00 0.00 O ATOM 274 CB TRP A 23 -6.126 12.441 -1.270 1.00 0.00 C ATOM 275 CG TRP A 23 -6.591 12.497 -2.686 1.00 0.00 C ATOM 276 CD1 TRP A 23 -6.321 13.491 -3.564 1.00 0.00 C ATOM 277 CD2 TRP A 23 -7.397 11.525 -3.402 1.00 0.00 C ATOM 278 NE1 TRP A 23 -6.914 13.185 -4.777 1.00 0.00 N ATOM 279 CE2 TRP A 23 -7.589 11.980 -4.726 1.00 0.00 C ATOM 280 CE3 TRP A 23 -7.973 10.303 -3.028 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -8.329 11.243 -5.650 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -8.719 9.556 -3.953 1.00 0.00 C ATOM 283 CH2 TRP A 23 -8.897 10.025 -5.262 1.00 0.00 C ATOM 0 H TRP A 23 -4.729 11.925 0.760 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.385 10.336 -1.051 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.952 12.657 -0.593 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.362 13.198 -1.093 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.739 14.376 -3.353 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.859 13.776 -5.606 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.842 9.934 -2.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.463 11.610 -6.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.158 8.615 -3.655 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.472 9.447 -5.970 1.00 0.00 H new ATOM 294 N ASN A 24 -3.365 11.409 -1.862 1.00 0.00 N ATOM 295 CA ASN A 24 -2.224 11.193 -2.776 1.00 0.00 C ATOM 296 C ASN A 24 -1.679 9.783 -2.575 1.00 0.00 C ATOM 297 O ASN A 24 -1.650 8.986 -3.491 1.00 0.00 O ATOM 298 CB ASN A 24 -1.129 12.218 -2.477 1.00 0.00 C ATOM 299 CG ASN A 24 -1.639 13.618 -2.824 1.00 0.00 C ATOM 300 OD1 ASN A 24 -1.460 14.548 -2.064 1.00 0.00 O ATOM 301 ND2 ASN A 24 -2.275 13.808 -3.948 1.00 0.00 N ATOM 0 H ASN A 24 -3.203 12.106 -1.135 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.553 11.311 -3.808 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.848 12.171 -1.425 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.234 11.991 -3.056 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.621 14.737 -4.187 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.426 13.027 -4.587 1.00 0.00 H new ATOM 308 N GLU A 25 -1.261 9.460 -1.377 1.00 0.00 N ATOM 309 CA GLU A 25 -0.737 8.094 -1.113 1.00 0.00 C ATOM 310 C GLU A 25 -1.651 7.089 -1.802 1.00 0.00 C ATOM 311 O GLU A 25 -1.217 6.099 -2.353 1.00 0.00 O ATOM 312 CB GLU A 25 -0.755 7.832 0.392 1.00 0.00 C ATOM 313 CG GLU A 25 0.298 8.694 1.087 1.00 0.00 C ATOM 314 CD GLU A 25 1.642 8.538 0.373 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.032 7.407 0.129 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.260 9.550 0.085 1.00 0.00 O ATOM 0 H GLU A 25 -1.262 10.087 -0.572 1.00 0.00 H new ATOM 0 HA GLU A 25 0.282 8.001 -1.488 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.743 8.054 0.796 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.560 6.778 0.588 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.010 9.739 1.079 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.393 8.398 2.132 1.00 0.00 H new ATOM 323 N CYS A 26 -2.922 7.355 -1.784 1.00 0.00 N ATOM 324 CA CYS A 26 -3.884 6.440 -2.437 1.00 0.00 C ATOM 325 C CYS A 26 -3.620 6.425 -3.935 1.00 0.00 C ATOM 326 O CYS A 26 -2.837 5.644 -4.441 1.00 0.00 O ATOM 327 CB CYS A 26 -5.301 6.938 -2.138 1.00 0.00 C ATOM 328 SG CYS A 26 -6.488 6.096 -3.213 1.00 0.00 S ATOM 0 H CYS A 26 -3.337 8.174 -1.341 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.774 5.424 -2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.548 6.752 -1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.358 8.016 -2.293 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.606 4.856 -2.842 1.00 0.00 H new ATOM 334 N LYS A 27 -4.256 7.294 -4.636 1.00 0.00 N ATOM 335 CA LYS A 27 -4.064 7.383 -6.093 1.00 0.00 C ATOM 336 C LYS A 27 -2.568 7.376 -6.428 1.00 0.00 C ATOM 337 O LYS A 27 -2.113 6.611 -7.254 1.00 0.00 O ATOM 338 CB LYS A 27 -4.695 8.691 -6.504 1.00 0.00 C ATOM 339 CG LYS A 27 -6.098 8.438 -7.060 1.00 0.00 C ATOM 340 CD LYS A 27 -5.993 7.927 -8.500 1.00 0.00 C ATOM 341 CE LYS A 27 -7.286 7.206 -8.883 1.00 0.00 C ATOM 342 NZ LYS A 27 -7.599 6.170 -7.857 1.00 0.00 N ATOM 0 H LYS A 27 -4.920 7.966 -4.252 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.513 6.540 -6.618 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.749 9.364 -5.648 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.079 9.182 -7.257 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.620 7.708 -6.441 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.683 9.357 -7.031 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.814 8.760 -9.180 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.145 7.249 -8.595 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.106 7.921 -8.956 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.180 6.742 -9.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.051 5.353 -8.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.720 5.864 -7.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.245 6.569 -7.146 1.00 0.00 H new ATOM 356 N ASN A 28 -1.799 8.221 -5.793 1.00 0.00 N ATOM 357 CA ASN A 28 -0.337 8.253 -6.082 1.00 0.00 C ATOM 358 C ASN A 28 0.218 6.829 -6.042 1.00 0.00 C ATOM 359 O ASN A 28 0.926 6.405 -6.933 1.00 0.00 O ATOM 360 CB ASN A 28 0.381 9.110 -5.036 1.00 0.00 C ATOM 361 CG ASN A 28 1.843 9.298 -5.446 1.00 0.00 C ATOM 362 OD1 ASN A 28 2.126 9.786 -6.521 1.00 0.00 O ATOM 363 ND2 ASN A 28 2.790 8.929 -4.627 1.00 0.00 N ATOM 0 H ASN A 28 -2.119 8.887 -5.090 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.174 8.683 -7.070 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.110 10.079 -4.945 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.325 8.632 -4.058 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.768 9.051 -4.890 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.552 8.519 -3.724 1.00 0.00 H new ATOM 370 N GLN A 29 -0.100 6.079 -5.020 1.00 0.00 N ATOM 371 CA GLN A 29 0.412 4.684 -4.944 1.00 0.00 C ATOM 372 C GLN A 29 -0.221 3.859 -6.062 1.00 0.00 C ATOM 373 O GLN A 29 0.346 2.891 -6.529 1.00 0.00 O ATOM 374 CB GLN A 29 0.051 4.074 -3.589 1.00 0.00 C ATOM 375 CG GLN A 29 0.902 4.722 -2.497 1.00 0.00 C ATOM 376 CD GLN A 29 2.227 3.970 -2.363 1.00 0.00 C ATOM 377 OE1 GLN A 29 2.376 2.880 -2.878 1.00 0.00 O ATOM 378 NE2 GLN A 29 3.204 4.510 -1.686 1.00 0.00 N ATOM 0 H GLN A 29 -0.689 6.372 -4.240 1.00 0.00 H new ATOM 0 HA GLN A 29 1.496 4.686 -5.056 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -1.008 4.227 -3.379 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.220 2.997 -3.606 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.089 5.768 -2.741 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.366 4.707 -1.548 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.080 5.425 -1.253 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.092 4.017 -1.590 1.00 0.00 H new ATOM 387 N VAL A 30 -1.394 4.234 -6.499 1.00 0.00 N ATOM 388 CA VAL A 30 -2.051 3.463 -7.588 1.00 0.00 C ATOM 389 C VAL A 30 -3.005 4.367 -8.371 1.00 0.00 C ATOM 390 O VAL A 30 -4.202 4.349 -8.171 1.00 0.00 O ATOM 391 CB VAL A 30 -2.824 2.291 -6.984 1.00 0.00 C ATOM 392 CG1 VAL A 30 -1.832 1.280 -6.408 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.732 2.799 -5.864 1.00 0.00 C ATOM 0 H VAL A 30 -1.920 5.035 -6.150 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.290 3.084 -8.270 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.430 1.817 -7.756 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.377 0.441 -5.975 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.179 0.918 -7.202 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.231 1.759 -5.635 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.283 1.962 -5.434 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.126 3.271 -5.090 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.436 3.527 -6.268 1.00 0.00 H new ATOM 403 N ASP A 31 -2.480 5.152 -9.272 1.00 0.00 N ATOM 404 CA ASP A 31 -3.349 6.051 -10.079 1.00 0.00 C ATOM 405 C ASP A 31 -3.199 5.691 -11.559 1.00 0.00 C ATOM 406 O ASP A 31 -2.691 6.463 -12.347 1.00 0.00 O ATOM 407 CB ASP A 31 -2.922 7.503 -9.862 1.00 0.00 C ATOM 408 CG ASP A 31 -3.594 8.395 -10.907 1.00 0.00 C ATOM 409 OD1 ASP A 31 -4.550 7.942 -11.516 1.00 0.00 O ATOM 410 OD2 ASP A 31 -3.144 9.515 -11.080 1.00 0.00 O ATOM 0 H ASP A 31 -1.484 5.209 -9.484 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.388 5.932 -9.773 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.198 7.828 -8.859 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.838 7.589 -9.938 1.00 0.00 H new ATOM 415 N GLY A 32 -3.630 4.520 -11.938 1.00 0.00 N ATOM 416 CA GLY A 32 -3.504 4.107 -13.364 1.00 0.00 C ATOM 417 C GLY A 32 -2.749 2.780 -13.441 1.00 0.00 C ATOM 418 O GLY A 32 -1.980 2.542 -14.351 1.00 0.00 O ATOM 0 H GLY A 32 -4.064 3.832 -11.323 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.492 4.003 -13.813 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.975 4.873 -13.931 1.00 0.00 H new ATOM 422 N TYR A 33 -2.957 1.917 -12.486 1.00 0.00 N ATOM 423 CA TYR A 33 -2.251 0.616 -12.491 1.00 0.00 C ATOM 424 C TYR A 33 -3.259 -0.518 -12.668 1.00 0.00 C ATOM 425 O TYR A 33 -3.909 -0.936 -11.731 1.00 0.00 O ATOM 426 CB TYR A 33 -1.507 0.436 -11.167 1.00 0.00 C ATOM 427 CG TYR A 33 -0.444 1.499 -11.033 1.00 0.00 C ATOM 428 CD1 TYR A 33 -0.803 2.852 -11.015 1.00 0.00 C ATOM 429 CD2 TYR A 33 0.899 1.130 -10.925 1.00 0.00 C ATOM 430 CE1 TYR A 33 0.183 3.835 -10.891 1.00 0.00 C ATOM 431 CE2 TYR A 33 1.887 2.113 -10.799 1.00 0.00 C ATOM 432 CZ TYR A 33 1.529 3.467 -10.783 1.00 0.00 C ATOM 433 OH TYR A 33 2.503 4.437 -10.658 1.00 0.00 O ATOM 0 H TYR A 33 -3.590 2.063 -11.700 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.539 0.595 -13.316 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.207 0.501 -10.334 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.053 -0.554 -11.126 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.842 3.136 -11.097 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.175 0.086 -10.939 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.094 4.879 -10.879 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.925 1.828 -10.714 1.00 0.00 H new ATOM 0 HH TYR A 33 3.383 4.011 -10.593 1.00 0.00 H new ATOM 443 N GLY A 34 -3.392 -1.021 -13.863 1.00 0.00 N ATOM 444 CA GLY A 34 -4.356 -2.132 -14.099 1.00 0.00 C ATOM 445 C GLY A 34 -3.774 -3.435 -13.554 1.00 0.00 C ATOM 446 O GLY A 34 -4.468 -4.420 -13.398 1.00 0.00 O ATOM 0 H GLY A 34 -2.875 -0.711 -14.686 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.306 -1.913 -13.611 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.560 -2.230 -15.165 1.00 0.00 H new ATOM 450 N GLY A 35 -2.502 -3.448 -13.267 1.00 0.00 N ATOM 451 CA GLY A 35 -1.870 -4.689 -12.737 1.00 0.00 C ATOM 452 C GLY A 35 -1.518 -4.502 -11.259 1.00 0.00 C ATOM 453 O GLY A 35 -1.415 -5.454 -10.513 1.00 0.00 O ATOM 0 H GLY A 35 -1.873 -2.653 -13.376 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.550 -5.533 -12.854 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.971 -4.922 -13.308 1.00 0.00 H new ATOM 457 N ALA A 36 -1.328 -3.283 -10.830 1.00 0.00 N ATOM 458 CA ALA A 36 -0.977 -3.048 -9.400 1.00 0.00 C ATOM 459 C ALA A 36 -1.919 -3.826 -8.498 1.00 0.00 C ATOM 460 O ALA A 36 -3.068 -4.050 -8.822 1.00 0.00 O ATOM 461 CB ALA A 36 -1.137 -1.571 -9.050 1.00 0.00 C ATOM 0 H ALA A 36 -1.400 -2.444 -11.405 1.00 0.00 H new ATOM 0 HA ALA A 36 0.055 -3.368 -9.254 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.877 -1.415 -8.003 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.478 -0.974 -9.680 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.171 -1.268 -9.216 1.00 0.00 H new ATOM 467 N ILE A 37 -1.458 -4.191 -7.340 1.00 0.00 N ATOM 468 CA ILE A 37 -2.345 -4.895 -6.396 1.00 0.00 C ATOM 469 C ILE A 37 -2.661 -3.927 -5.272 1.00 0.00 C ATOM 470 O ILE A 37 -1.782 -3.261 -4.759 1.00 0.00 O ATOM 471 CB ILE A 37 -1.654 -6.140 -5.824 1.00 0.00 C ATOM 472 CG1 ILE A 37 -2.707 -7.220 -5.601 1.00 0.00 C ATOM 473 CG2 ILE A 37 -0.987 -5.820 -4.481 1.00 0.00 C ATOM 474 CD1 ILE A 37 -3.818 -6.647 -4.716 1.00 0.00 C ATOM 0 H ILE A 37 -0.506 -4.031 -7.011 1.00 0.00 H new ATOM 0 HA ILE A 37 -3.252 -5.222 -6.905 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.891 -6.477 -6.526 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.117 -7.551 -6.555 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.258 -8.093 -5.127 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.503 -6.716 -4.093 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.242 -5.037 -4.622 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.742 -5.479 -3.772 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.579 -7.409 -4.548 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.398 -6.337 -3.759 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.269 -5.787 -5.210 1.00 0.00 H new ATOM 486 N TYR A 38 -3.877 -3.837 -4.866 1.00 0.00 N ATOM 487 CA TYR A 38 -4.165 -2.905 -3.762 1.00 0.00 C ATOM 488 C TYR A 38 -5.625 -2.985 -3.317 1.00 0.00 C ATOM 489 O TYR A 38 -6.537 -3.049 -4.116 1.00 0.00 O ATOM 490 CB TYR A 38 -3.832 -1.499 -4.226 1.00 0.00 C ATOM 491 CG TYR A 38 -4.623 -1.151 -5.471 1.00 0.00 C ATOM 492 CD1 TYR A 38 -5.996 -0.892 -5.392 1.00 0.00 C ATOM 493 CD2 TYR A 38 -3.970 -1.075 -6.708 1.00 0.00 C ATOM 494 CE1 TYR A 38 -6.716 -0.556 -6.543 1.00 0.00 C ATOM 495 CE2 TYR A 38 -4.689 -0.737 -7.861 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.062 -0.477 -7.778 1.00 0.00 C ATOM 497 OH TYR A 38 -6.772 -0.144 -8.914 1.00 0.00 O ATOM 0 H TYR A 38 -4.673 -4.355 -5.239 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.556 -3.177 -2.900 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.057 -0.785 -3.434 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.765 -1.421 -4.432 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.501 -0.952 -4.439 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.911 -1.277 -6.772 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.776 -0.358 -6.479 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.184 -0.677 -8.814 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.168 -0.132 -9.686 1.00 0.00 H new ATOM 507 N LYS A 39 -5.837 -2.960 -2.028 1.00 0.00 N ATOM 508 CA LYS A 39 -7.219 -3.009 -1.484 1.00 0.00 C ATOM 509 C LYS A 39 -7.477 -1.703 -0.732 1.00 0.00 C ATOM 510 O LYS A 39 -6.991 -1.498 0.366 1.00 0.00 O ATOM 511 CB LYS A 39 -7.355 -4.193 -0.522 1.00 0.00 C ATOM 512 CG LYS A 39 -8.229 -5.273 -1.162 1.00 0.00 C ATOM 513 CD LYS A 39 -7.406 -6.053 -2.189 1.00 0.00 C ATOM 514 CE LYS A 39 -8.252 -6.298 -3.441 1.00 0.00 C ATOM 515 NZ LYS A 39 -9.574 -6.860 -3.046 1.00 0.00 N ATOM 0 H LYS A 39 -5.101 -2.907 -1.324 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.940 -3.131 -2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.371 -4.599 -0.287 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.797 -3.863 0.418 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.610 -5.949 -0.396 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.094 -4.817 -1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.506 -5.496 -2.449 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.081 -7.003 -1.765 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.390 -5.365 -3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.738 -6.987 -4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.915 -7.502 -3.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.475 -7.385 -2.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.256 -6.086 -2.918 1.00 0.00 H new ATOM 529 N LYS A 40 -8.222 -0.810 -1.321 1.00 0.00 N ATOM 530 CA LYS A 40 -8.491 0.489 -0.649 1.00 0.00 C ATOM 531 C LYS A 40 -9.131 0.244 0.712 1.00 0.00 C ATOM 532 O LYS A 40 -9.612 -0.833 1.002 1.00 0.00 O ATOM 533 CB LYS A 40 -9.427 1.332 -1.511 1.00 0.00 C ATOM 534 CG LYS A 40 -8.695 2.604 -1.926 1.00 0.00 C ATOM 535 CD LYS A 40 -9.563 3.821 -1.606 1.00 0.00 C ATOM 536 CE LYS A 40 -10.725 3.898 -2.596 1.00 0.00 C ATOM 537 NZ LYS A 40 -11.978 4.246 -1.867 1.00 0.00 N ATOM 0 H LYS A 40 -8.655 -0.924 -2.237 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.550 1.021 -0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.738 0.770 -2.392 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.331 1.580 -0.956 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.742 2.676 -1.401 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.470 2.575 -2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.944 3.750 -0.587 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.965 4.731 -1.660 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.516 4.647 -3.360 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.843 2.944 -3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.769 4.298 -2.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -12.179 3.516 -1.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -11.862 5.167 -1.397 1.00 0.00 H new ATOM 551 N PHE A 41 -9.126 1.235 1.556 1.00 0.00 N ATOM 552 CA PHE A 41 -9.720 1.058 2.903 1.00 0.00 C ATOM 553 C PHE A 41 -10.076 2.409 3.508 1.00 0.00 C ATOM 554 O PHE A 41 -9.590 3.443 3.089 1.00 0.00 O ATOM 555 CB PHE A 41 -8.717 0.353 3.788 1.00 0.00 C ATOM 556 CG PHE A 41 -9.120 -1.093 3.871 1.00 0.00 C ATOM 557 CD1 PHE A 41 -10.343 -1.431 4.454 1.00 0.00 C ATOM 558 CD2 PHE A 41 -8.293 -2.092 3.347 1.00 0.00 C ATOM 559 CE1 PHE A 41 -10.743 -2.766 4.518 1.00 0.00 C ATOM 560 CE2 PHE A 41 -8.691 -3.433 3.413 1.00 0.00 C ATOM 561 CZ PHE A 41 -9.917 -3.770 3.999 1.00 0.00 C ATOM 0 H PHE A 41 -8.736 2.159 1.369 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.631 0.465 2.822 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -7.712 0.447 3.378 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.699 0.803 4.781 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -10.980 -0.657 4.856 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.349 -1.830 2.892 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -11.690 -3.025 4.968 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.053 -4.207 3.012 1.00 0.00 H new ATOM 0 HZ PHE A 41 -10.225 -4.804 4.051 1.00 0.00 H new ATOM 571 N ASN A 42 -10.922 2.407 4.494 1.00 0.00 N ATOM 572 CA ASN A 42 -11.321 3.677 5.139 1.00 0.00 C ATOM 573 C ASN A 42 -11.317 3.472 6.650 1.00 0.00 C ATOM 574 O ASN A 42 -12.161 3.975 7.364 1.00 0.00 O ATOM 575 CB ASN A 42 -12.721 4.025 4.666 1.00 0.00 C ATOM 576 CG ASN A 42 -13.232 5.257 5.415 1.00 0.00 C ATOM 577 OD1 ASN A 42 -12.454 6.079 5.857 1.00 0.00 O ATOM 578 ND2 ASN A 42 -14.517 5.422 5.577 1.00 0.00 N ATOM 0 H ASN A 42 -11.357 1.570 4.883 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.635 4.484 4.882 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.714 4.218 3.593 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.391 3.182 4.835 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -14.867 6.241 6.074 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -15.171 4.732 5.206 1.00 0.00 H new ATOM 585 N SER A 43 -10.376 2.714 7.137 1.00 0.00 N ATOM 586 CA SER A 43 -10.311 2.444 8.592 1.00 0.00 C ATOM 587 C SER A 43 -9.244 1.382 8.843 1.00 0.00 C ATOM 588 O SER A 43 -9.484 0.204 8.677 1.00 0.00 O ATOM 589 CB SER A 43 -11.667 1.927 9.065 1.00 0.00 C ATOM 590 OG SER A 43 -11.476 1.025 10.147 1.00 0.00 O ATOM 0 H SER A 43 -9.645 2.268 6.582 1.00 0.00 H new ATOM 0 HA SER A 43 -10.062 3.356 9.135 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.297 2.760 9.378 1.00 0.00 H new ATOM 0 HB3 SER A 43 -12.184 1.426 8.246 1.00 0.00 H new ATOM 0 HG SER A 43 -12.346 0.693 10.453 1.00 0.00 H new ATOM 596 N TYR A 44 -8.067 1.799 9.223 1.00 0.00 N ATOM 597 CA TYR A 44 -6.959 0.830 9.479 1.00 0.00 C ATOM 598 C TYR A 44 -7.516 -0.465 10.075 1.00 0.00 C ATOM 599 O TYR A 44 -7.107 -1.544 9.718 1.00 0.00 O ATOM 600 CB TYR A 44 -5.963 1.447 10.461 1.00 0.00 C ATOM 601 CG TYR A 44 -4.559 1.283 9.929 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.061 0.005 9.642 1.00 0.00 C ATOM 603 CD2 TYR A 44 -3.752 2.409 9.727 1.00 0.00 C ATOM 604 CE1 TYR A 44 -2.759 -0.145 9.152 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.449 2.258 9.237 1.00 0.00 C ATOM 606 CZ TYR A 44 -1.952 0.981 8.950 1.00 0.00 C ATOM 607 OH TYR A 44 -0.668 0.832 8.466 1.00 0.00 O ATOM 0 H TYR A 44 -7.822 2.778 9.369 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.461 0.604 8.536 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.187 2.504 10.606 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.052 0.966 11.435 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.682 -0.864 9.799 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.134 3.394 9.949 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.376 -1.130 8.929 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.827 3.127 9.080 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.245 1.712 8.383 1.00 0.00 H new ATOM 617 N GLU A 45 -8.444 -0.365 10.980 1.00 0.00 N ATOM 618 CA GLU A 45 -9.017 -1.598 11.599 1.00 0.00 C ATOM 619 C GLU A 45 -9.388 -2.607 10.511 1.00 0.00 C ATOM 620 O GLU A 45 -9.102 -3.783 10.624 1.00 0.00 O ATOM 621 CB GLU A 45 -10.263 -1.236 12.412 1.00 0.00 C ATOM 622 CG GLU A 45 -9.911 -1.212 13.902 1.00 0.00 C ATOM 623 CD GLU A 45 -11.185 -1.018 14.726 1.00 0.00 C ATOM 624 OE1 GLU A 45 -11.910 -0.077 14.448 1.00 0.00 O ATOM 625 OE2 GLU A 45 -11.415 -1.815 15.621 1.00 0.00 O ATOM 0 H GLU A 45 -8.833 0.514 11.321 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.272 -2.043 12.258 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.643 -0.263 12.101 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.055 -1.961 12.226 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.421 -2.143 14.185 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.207 -0.406 14.107 1.00 0.00 H new ATOM 632 N GLN A 46 -10.013 -2.168 9.456 1.00 0.00 N ATOM 633 CA GLN A 46 -10.385 -3.106 8.383 1.00 0.00 C ATOM 634 C GLN A 46 -9.149 -3.386 7.544 1.00 0.00 C ATOM 635 O GLN A 46 -8.771 -4.519 7.315 1.00 0.00 O ATOM 636 CB GLN A 46 -11.491 -2.484 7.534 1.00 0.00 C ATOM 637 CG GLN A 46 -12.676 -2.128 8.438 1.00 0.00 C ATOM 638 CD GLN A 46 -13.968 -2.699 7.847 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.861 -3.087 8.574 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.107 -2.767 6.551 1.00 0.00 N ATOM 0 H GLN A 46 -10.279 -1.196 9.297 1.00 0.00 H new ATOM 0 HA GLN A 46 -10.757 -4.043 8.797 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.121 -1.591 7.030 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -11.806 -3.181 6.758 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -12.515 -2.528 9.439 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -12.758 -1.046 8.537 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -13.358 -2.442 5.940 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -14.965 -3.146 6.149 1.00 0.00 H new ATOM 649 N ALA A 47 -8.501 -2.352 7.114 1.00 0.00 N ATOM 650 CA ALA A 47 -7.267 -2.528 6.316 1.00 0.00 C ATOM 651 C ALA A 47 -6.335 -3.473 7.077 1.00 0.00 C ATOM 652 O ALA A 47 -5.850 -4.451 6.545 1.00 0.00 O ATOM 653 CB ALA A 47 -6.593 -1.167 6.126 1.00 0.00 C ATOM 0 H ALA A 47 -8.774 -1.384 7.282 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.499 -2.947 5.337 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.683 -1.290 5.539 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.273 -0.494 5.604 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.342 -0.746 7.100 1.00 0.00 H new ATOM 659 N LYS A 48 -6.100 -3.187 8.327 1.00 0.00 N ATOM 660 CA LYS A 48 -5.218 -4.067 9.147 1.00 0.00 C ATOM 661 C LYS A 48 -5.805 -5.473 9.144 1.00 0.00 C ATOM 662 O LYS A 48 -5.132 -6.438 8.841 1.00 0.00 O ATOM 663 CB LYS A 48 -5.159 -3.559 10.587 1.00 0.00 C ATOM 664 CG LYS A 48 -3.702 -3.483 11.043 1.00 0.00 C ATOM 665 CD LYS A 48 -3.443 -2.121 11.686 1.00 0.00 C ATOM 666 CE LYS A 48 -3.047 -2.315 13.151 1.00 0.00 C ATOM 667 NZ LYS A 48 -4.195 -2.893 13.906 1.00 0.00 N ATOM 0 H LYS A 48 -6.482 -2.379 8.819 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.212 -4.067 8.728 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.624 -2.576 10.656 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.722 -4.225 11.242 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.490 -4.280 11.755 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.035 -3.629 10.193 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.650 -1.599 11.150 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -4.336 -1.500 11.619 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.183 -2.976 13.220 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.754 -1.361 13.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.084 -2.686 14.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.083 -2.474 13.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.221 -3.923 13.764 1.00 0.00 H new ATOM 681 N SER A 49 -7.064 -5.588 9.472 1.00 0.00 N ATOM 682 CA SER A 49 -7.715 -6.921 9.480 1.00 0.00 C ATOM 683 C SER A 49 -7.274 -7.686 8.231 1.00 0.00 C ATOM 684 O SER A 49 -6.974 -8.862 8.282 1.00 0.00 O ATOM 685 CB SER A 49 -9.234 -6.735 9.478 1.00 0.00 C ATOM 686 OG SER A 49 -9.810 -7.508 8.431 1.00 0.00 O ATOM 0 H SER A 49 -7.669 -4.810 9.735 1.00 0.00 H new ATOM 0 HA SER A 49 -7.428 -7.483 10.369 1.00 0.00 H new ATOM 0 HB2 SER A 49 -9.649 -7.040 10.439 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.481 -5.682 9.344 1.00 0.00 H new ATOM 0 HG SER A 49 -10.783 -7.388 8.433 1.00 0.00 H new ATOM 692 N PHE A 50 -7.212 -7.013 7.112 1.00 0.00 N ATOM 693 CA PHE A 50 -6.766 -7.683 5.862 1.00 0.00 C ATOM 694 C PHE A 50 -5.249 -7.849 5.916 1.00 0.00 C ATOM 695 O PHE A 50 -4.696 -8.816 5.429 1.00 0.00 O ATOM 696 CB PHE A 50 -7.145 -6.823 4.653 1.00 0.00 C ATOM 697 CG PHE A 50 -6.604 -7.455 3.394 1.00 0.00 C ATOM 698 CD1 PHE A 50 -7.353 -8.428 2.719 1.00 0.00 C ATOM 699 CD2 PHE A 50 -5.352 -7.070 2.900 1.00 0.00 C ATOM 700 CE1 PHE A 50 -6.849 -9.013 1.551 1.00 0.00 C ATOM 701 CE2 PHE A 50 -4.849 -7.655 1.733 1.00 0.00 C ATOM 702 CZ PHE A 50 -5.597 -8.628 1.059 1.00 0.00 C ATOM 0 H PHE A 50 -7.452 -6.027 7.013 1.00 0.00 H new ATOM 0 HA PHE A 50 -7.247 -8.657 5.769 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.229 -6.727 4.587 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -6.742 -5.817 4.769 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -8.319 -8.727 3.099 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -4.774 -6.321 3.420 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -7.427 -9.762 1.030 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -3.884 -7.356 1.352 1.00 0.00 H new ATOM 0 HZ PHE A 50 -5.208 -9.081 0.159 1.00 0.00 H new ATOM 712 N LEU A 51 -4.574 -6.901 6.509 1.00 0.00 N ATOM 713 CA LEU A 51 -3.101 -6.978 6.606 1.00 0.00 C ATOM 714 C LEU A 51 -2.711 -8.065 7.606 1.00 0.00 C ATOM 715 O LEU A 51 -2.348 -9.165 7.239 1.00 0.00 O ATOM 716 CB LEU A 51 -2.558 -5.634 7.086 1.00 0.00 C ATOM 717 CG LEU A 51 -1.845 -4.923 5.940 1.00 0.00 C ATOM 718 CD1 LEU A 51 -2.843 -4.652 4.818 1.00 0.00 C ATOM 719 CD2 LEU A 51 -1.281 -3.594 6.444 1.00 0.00 C ATOM 0 H LEU A 51 -4.991 -6.072 6.932 1.00 0.00 H new ATOM 0 HA LEU A 51 -2.684 -7.217 5.628 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.374 -5.014 7.459 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.868 -5.786 7.916 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.034 -5.549 5.568 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.338 -4.144 3.997 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.255 -5.596 4.462 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.650 -4.022 5.193 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.770 -3.083 5.628 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.095 -2.969 6.811 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.575 -3.782 7.253 1.00 0.00 H new ATOM 731 N GLY A 52 -2.784 -7.761 8.873 1.00 0.00 N ATOM 732 CA GLY A 52 -2.421 -8.768 9.907 1.00 0.00 C ATOM 733 C GLY A 52 -3.251 -10.035 9.698 1.00 0.00 C ATOM 734 O GLY A 52 -2.734 -11.132 9.713 1.00 0.00 O ATOM 0 H GLY A 52 -3.081 -6.855 9.237 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.358 -9.002 9.845 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.600 -8.363 10.903 1.00 0.00 H new