USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 295 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 28 LYS NZ :NH3+ -149:sc= 2.01 (180deg=-1.56!) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 1.04 USER MOD Set 2.1: A 14 TYR OH : rot -113:sc= 1.27 USER MOD Set 2.2: A 16 SER OG : rot 180:sc= 0.999 USER MOD Single : A 1 ASP N :NH3+ -164:sc= 1.18 (180deg=0.926) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.525 USER MOD Single : A 13 ASN : amide:sc= -0.39 K(o=-0.39,f=-0.96) USER MOD Single : A 15 THR OG1 : rot 128:sc= 0.969 USER MOD Single : A 19 ASN : amide:sc= -3.53! C(o=-3.5!,f=-8.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.113 USER MOD Single : A 31 HIS : no HE2:sc= -2.7! C(o=-2.7!,f=-3.9!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.91! C(o=-1.9!,f=-8.5!) USER MOD Single : A 39 ASN : amide:sc= -2.09! C(o=-2.1!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.636 0.393 -0.308 1.00 0.00 N ATOM 2 CA ASP A 1 1.674 0.434 -1.366 1.00 0.00 C ATOM 3 C ASP A 1 2.100 -1.007 -1.660 1.00 0.00 C ATOM 4 O ASP A 1 1.774 -1.921 -0.922 1.00 0.00 O ATOM 5 CB ASP A 1 2.883 1.312 -0.880 1.00 0.00 C ATOM 6 CG ASP A 1 3.364 1.031 0.556 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.605 0.388 1.259 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.450 1.488 0.855 1.00 0.00 O ATOM 0 H1 ASP A 1 0.137 1.305 -0.275 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.044 -0.366 -0.518 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.085 0.211 0.612 1.00 0.00 H new ATOM 0 HA ASP A 1 1.291 0.886 -2.281 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.719 1.159 -1.562 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.600 2.362 -0.952 1.00 0.00 H new ATOM 15 N LYS A 2 2.797 -1.141 -2.757 1.00 0.00 N ATOM 16 CA LYS A 2 3.295 -2.454 -3.218 1.00 0.00 C ATOM 17 C LYS A 2 4.751 -2.345 -3.642 1.00 0.00 C ATOM 18 O LYS A 2 5.058 -1.879 -4.723 1.00 0.00 O ATOM 19 CB LYS A 2 2.392 -2.884 -4.372 1.00 0.00 C ATOM 20 CG LYS A 2 1.804 -4.271 -4.083 1.00 0.00 C ATOM 21 CD LYS A 2 0.965 -4.270 -2.800 1.00 0.00 C ATOM 22 CE LYS A 2 0.469 -5.688 -2.565 1.00 0.00 C ATOM 23 NZ LYS A 2 -0.370 -5.691 -1.332 1.00 0.00 N ATOM 0 H LYS A 2 3.046 -0.363 -3.367 1.00 0.00 H new ATOM 0 HA LYS A 2 3.263 -3.200 -2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.589 -2.159 -4.507 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.960 -2.906 -5.302 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.186 -4.587 -4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.611 -4.997 -3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.562 -3.929 -1.954 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.124 -3.582 -2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.111 -6.034 -3.420 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.311 -6.371 -2.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.720 -6.654 -1.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.201 -5.374 -0.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.177 -5.047 -1.460 1.00 0.00 H new ATOM 37 N LEU A 3 5.604 -2.773 -2.751 1.00 0.00 N ATOM 38 CA LEU A 3 7.068 -2.738 -3.012 1.00 0.00 C ATOM 39 C LEU A 3 7.356 -3.581 -4.255 1.00 0.00 C ATOM 40 O LEU A 3 6.550 -4.398 -4.673 1.00 0.00 O ATOM 41 CB LEU A 3 7.800 -3.313 -1.737 1.00 0.00 C ATOM 42 CG LEU A 3 9.371 -3.123 -1.730 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.857 -3.155 -0.301 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.111 -4.274 -2.373 1.00 0.00 C ATOM 0 H LEU A 3 5.342 -3.151 -1.840 1.00 0.00 H new ATOM 0 HA LEU A 3 7.426 -1.725 -3.196 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.386 -2.832 -0.851 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.577 -4.377 -1.656 1.00 0.00 H new ATOM 0 HG LEU A 3 9.558 -2.191 -2.264 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.939 -3.025 -0.282 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.385 -2.350 0.262 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.599 -4.113 0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.183 -4.083 -2.336 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.888 -5.196 -1.835 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.796 -4.374 -3.412 1.00 0.00 H new ATOM 56 N ILE A 4 8.512 -3.330 -4.803 1.00 0.00 N ATOM 57 CA ILE A 4 8.955 -4.071 -6.007 1.00 0.00 C ATOM 58 C ILE A 4 10.423 -4.487 -5.848 1.00 0.00 C ATOM 59 O ILE A 4 10.774 -5.607 -6.179 1.00 0.00 O ATOM 60 CB ILE A 4 8.774 -3.188 -7.280 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.397 -1.793 -7.064 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.300 -3.090 -7.592 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.115 -0.933 -8.271 1.00 0.00 C ATOM 0 H ILE A 4 9.174 -2.634 -4.460 1.00 0.00 H new ATOM 0 HA ILE A 4 8.344 -4.967 -6.120 1.00 0.00 H new ATOM 0 HB ILE A 4 9.289 -3.643 -8.126 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.982 -1.331 -6.168 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.472 -1.882 -6.909 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.156 -2.475 -8.480 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.899 -4.087 -7.772 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.779 -2.637 -6.749 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.553 0.054 -8.125 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.551 -1.395 -9.157 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.038 -0.836 -8.405 1.00 0.00 H new ATOM 75 N GLY A 5 11.212 -3.571 -5.343 1.00 0.00 N ATOM 76 CA GLY A 5 12.653 -3.854 -5.147 1.00 0.00 C ATOM 77 C GLY A 5 13.363 -2.608 -4.629 1.00 0.00 C ATOM 78 O GLY A 5 12.769 -1.808 -3.917 1.00 0.00 O ATOM 0 H GLY A 5 10.912 -2.638 -5.059 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.778 -4.674 -4.440 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.101 -4.173 -6.088 1.00 0.00 H new ATOM 82 N SER A 6 14.621 -2.481 -5.011 1.00 0.00 N ATOM 83 CA SER A 6 15.385 -1.289 -4.544 1.00 0.00 C ATOM 84 C SER A 6 15.470 -0.290 -5.684 1.00 0.00 C ATOM 85 O SER A 6 15.094 -0.563 -6.808 1.00 0.00 O ATOM 86 CB SER A 6 16.852 -1.627 -4.094 1.00 0.00 C ATOM 87 OG SER A 6 17.369 -0.402 -3.553 1.00 0.00 O ATOM 0 H SER A 6 15.130 -3.133 -5.607 1.00 0.00 H new ATOM 0 HA SER A 6 14.854 -0.892 -3.679 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.862 -2.422 -3.349 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.453 -1.971 -4.936 1.00 0.00 H new ATOM 0 HG SER A 6 18.290 -0.542 -3.248 1.00 0.00 H new ATOM 93 N CYS A 7 15.968 0.861 -5.325 1.00 0.00 N ATOM 94 CA CYS A 7 16.130 1.981 -6.288 1.00 0.00 C ATOM 95 C CYS A 7 17.407 2.744 -5.940 1.00 0.00 C ATOM 96 O CYS A 7 17.444 3.963 -5.957 1.00 0.00 O ATOM 97 CB CYS A 7 14.893 2.924 -6.203 1.00 0.00 C ATOM 98 SG CYS A 7 14.925 4.419 -7.232 1.00 0.00 S ATOM 0 H CYS A 7 16.277 1.075 -4.377 1.00 0.00 H new ATOM 0 HA CYS A 7 16.204 1.597 -7.306 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.008 2.347 -6.471 1.00 0.00 H new ATOM 0 HB3 CYS A 7 14.771 3.230 -5.164 1.00 0.00 H new ATOM 103 N VAL A 8 18.418 1.976 -5.607 1.00 0.00 N ATOM 104 CA VAL A 8 19.746 2.569 -5.250 1.00 0.00 C ATOM 105 C VAL A 8 20.818 1.985 -6.160 1.00 0.00 C ATOM 106 O VAL A 8 20.941 0.775 -6.247 1.00 0.00 O ATOM 107 CB VAL A 8 20.164 2.218 -3.792 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.369 3.014 -3.348 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.027 2.446 -2.835 1.00 0.00 C ATOM 0 H VAL A 8 18.379 0.958 -5.567 1.00 0.00 H new ATOM 0 HA VAL A 8 19.654 3.650 -5.358 1.00 0.00 H new ATOM 0 HB VAL A 8 20.430 1.161 -3.785 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.629 2.740 -2.326 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.210 2.798 -4.007 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.138 4.078 -3.391 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.346 2.193 -1.824 1.00 0.00 H new ATOM 0 HG22 VAL A 8 18.727 3.493 -2.869 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.183 1.817 -3.117 1.00 0.00 H new ATOM 119 N TRP A 9 21.571 2.846 -6.791 1.00 0.00 N ATOM 120 CA TRP A 9 22.652 2.388 -7.701 1.00 0.00 C ATOM 121 C TRP A 9 23.828 1.946 -6.810 1.00 0.00 C ATOM 122 O TRP A 9 24.881 2.556 -6.779 1.00 0.00 O ATOM 123 CB TRP A 9 23.040 3.561 -8.622 1.00 0.00 C ATOM 124 CG TRP A 9 24.219 3.265 -9.585 1.00 0.00 C ATOM 125 CD1 TRP A 9 24.890 4.291 -10.182 1.00 0.00 C ATOM 126 CD2 TRP A 9 24.765 2.074 -9.986 1.00 0.00 C ATOM 127 NE1 TRP A 9 25.803 3.682 -10.905 1.00 0.00 N ATOM 128 CE2 TRP A 9 25.815 2.365 -10.859 1.00 0.00 C ATOM 129 CE3 TRP A 9 24.506 0.721 -9.719 1.00 0.00 C ATOM 130 CZ2 TRP A 9 26.583 1.364 -11.448 1.00 0.00 C ATOM 131 CZ3 TRP A 9 25.271 -0.288 -10.305 1.00 0.00 C ATOM 132 CH2 TRP A 9 26.311 0.033 -11.170 1.00 0.00 C ATOM 0 H TRP A 9 21.479 3.859 -6.711 1.00 0.00 H new ATOM 0 HA TRP A 9 22.346 1.554 -8.333 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.169 3.845 -9.212 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.300 4.420 -8.004 1.00 0.00 H new ATOM 0 HD1 TRP A 9 24.713 5.352 -10.084 1.00 0.00 H new ATOM 0 HE1 TRP A 9 26.470 4.203 -11.474 1.00 0.00 H new ATOM 0 HE3 TRP A 9 23.701 0.456 -9.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 27.388 1.623 -12.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 25.054 -1.323 -10.086 1.00 0.00 H new ATOM 0 HH2 TRP A 9 26.903 -0.749 -11.622 1.00 0.00 H new ATOM 143 N GLY A 10 23.584 0.868 -6.109 1.00 0.00 N ATOM 144 CA GLY A 10 24.602 0.291 -5.191 1.00 0.00 C ATOM 145 C GLY A 10 23.945 -0.522 -4.078 1.00 0.00 C ATOM 146 O GLY A 10 24.241 -0.341 -2.912 1.00 0.00 O ATOM 0 H GLY A 10 22.702 0.356 -6.138 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.285 -0.345 -5.755 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.199 1.093 -4.756 1.00 0.00 H new ATOM 150 N ALA A 11 23.066 -1.405 -4.486 1.00 0.00 N ATOM 151 CA ALA A 11 22.339 -2.278 -3.533 1.00 0.00 C ATOM 152 C ALA A 11 21.829 -3.518 -4.277 1.00 0.00 C ATOM 153 O ALA A 11 21.999 -3.647 -5.479 1.00 0.00 O ATOM 154 CB ALA A 11 21.180 -1.503 -2.954 1.00 0.00 C ATOM 0 H ALA A 11 22.822 -1.555 -5.465 1.00 0.00 H new ATOM 0 HA ALA A 11 23.000 -2.596 -2.727 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.636 -2.133 -2.251 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.555 -0.621 -2.435 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.511 -1.195 -3.757 1.00 0.00 H new ATOM 160 N VAL A 12 21.197 -4.377 -3.518 1.00 0.00 N ATOM 161 CA VAL A 12 20.644 -5.635 -4.085 1.00 0.00 C ATOM 162 C VAL A 12 19.265 -5.304 -4.661 1.00 0.00 C ATOM 163 O VAL A 12 18.724 -4.239 -4.416 1.00 0.00 O ATOM 164 CB VAL A 12 20.525 -6.715 -2.956 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.520 -8.117 -3.519 1.00 0.00 C ATOM 166 CG2 VAL A 12 21.638 -6.594 -1.941 1.00 0.00 C ATOM 0 H VAL A 12 21.041 -4.255 -2.517 1.00 0.00 H new ATOM 0 HA VAL A 12 21.293 -6.036 -4.864 1.00 0.00 H new ATOM 0 HB VAL A 12 19.573 -6.528 -2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.436 -8.836 -2.704 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.673 -8.235 -4.195 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.447 -8.293 -4.064 1.00 0.00 H new ATOM 0 HG21 VAL A 12 21.518 -7.361 -1.176 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.599 -6.725 -2.438 1.00 0.00 H new ATOM 0 HG23 VAL A 12 21.601 -5.609 -1.476 1.00 0.00 H new ATOM 176 N ASN A 13 18.750 -6.251 -5.404 1.00 0.00 N ATOM 177 CA ASN A 13 17.426 -6.116 -6.063 1.00 0.00 C ATOM 178 C ASN A 13 17.332 -4.701 -6.672 1.00 0.00 C ATOM 179 O ASN A 13 16.255 -4.145 -6.785 1.00 0.00 O ATOM 180 CB ASN A 13 16.288 -6.351 -5.000 1.00 0.00 C ATOM 181 CG ASN A 13 16.792 -6.905 -3.652 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.308 -7.996 -3.555 1.00 0.00 O ATOM 183 ND2 ASN A 13 16.673 -6.190 -2.573 1.00 0.00 N ATOM 0 H ASN A 13 19.214 -7.141 -5.583 1.00 0.00 H new ATOM 0 HA ASN A 13 17.308 -6.856 -6.855 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.771 -5.408 -4.823 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.555 -7.044 -5.414 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.010 -6.553 -1.681 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.243 -5.266 -2.618 1.00 0.00 H new ATOM 190 N TYR A 14 18.481 -4.190 -7.038 1.00 0.00 N ATOM 191 CA TYR A 14 18.569 -2.835 -7.642 1.00 0.00 C ATOM 192 C TYR A 14 17.708 -2.765 -8.897 1.00 0.00 C ATOM 193 O TYR A 14 17.755 -3.664 -9.720 1.00 0.00 O ATOM 194 CB TYR A 14 20.056 -2.522 -8.013 1.00 0.00 C ATOM 195 CG TYR A 14 20.134 -1.394 -9.072 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.832 -0.088 -8.756 1.00 0.00 C ATOM 197 CD2 TYR A 14 20.497 -1.686 -10.376 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.889 0.906 -9.711 1.00 0.00 C ATOM 199 CE2 TYR A 14 20.552 -0.693 -11.334 1.00 0.00 C ATOM 200 CZ TYR A 14 20.245 0.607 -11.005 1.00 0.00 C ATOM 201 OH TYR A 14 20.272 1.592 -11.968 1.00 0.00 O ATOM 0 H TYR A 14 19.376 -4.668 -6.939 1.00 0.00 H new ATOM 0 HA TYR A 14 18.209 -2.101 -6.921 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.604 -2.225 -7.119 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.537 -3.422 -8.398 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.546 0.162 -7.745 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.740 -2.703 -10.647 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.653 1.925 -9.441 1.00 0.00 H new ATOM 0 HE2 TYR A 14 20.837 -0.938 -12.346 1.00 0.00 H new ATOM 0 HH TYR A 14 19.571 1.421 -12.631 1.00 0.00 H new ATOM 211 N THR A 15 16.953 -1.699 -8.998 1.00 0.00 N ATOM 212 CA THR A 15 16.081 -1.520 -10.189 1.00 0.00 C ATOM 213 C THR A 15 16.513 -0.263 -10.942 1.00 0.00 C ATOM 214 O THR A 15 17.437 0.427 -10.561 1.00 0.00 O ATOM 215 CB THR A 15 14.579 -1.425 -9.765 1.00 0.00 C ATOM 216 OG1 THR A 15 13.922 -1.809 -10.973 1.00 0.00 O ATOM 217 CG2 THR A 15 14.029 -0.031 -9.597 1.00 0.00 C ATOM 0 H THR A 15 16.906 -0.950 -8.307 1.00 0.00 H new ATOM 0 HA THR A 15 16.184 -2.384 -10.845 1.00 0.00 H new ATOM 0 HB THR A 15 14.453 -1.976 -8.833 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.282 -2.526 -10.783 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.981 -0.086 -9.302 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.595 0.493 -8.827 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.113 0.509 -10.540 1.00 0.00 H new ATOM 225 N SER A 16 15.800 -0.021 -12.002 1.00 0.00 N ATOM 226 CA SER A 16 16.076 1.158 -12.874 1.00 0.00 C ATOM 227 C SER A 16 14.778 1.768 -13.379 1.00 0.00 C ATOM 228 O SER A 16 14.564 2.964 -13.303 1.00 0.00 O ATOM 229 CB SER A 16 16.929 0.727 -14.096 1.00 0.00 C ATOM 230 OG SER A 16 18.300 0.976 -13.779 1.00 0.00 O ATOM 0 H SER A 16 15.020 -0.601 -12.310 1.00 0.00 H new ATOM 0 HA SER A 16 16.617 1.896 -12.281 1.00 0.00 H new ATOM 0 HB2 SER A 16 16.773 -0.329 -14.318 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.634 1.286 -14.984 1.00 0.00 H new ATOM 0 HG SER A 16 18.864 0.711 -14.535 1.00 0.00 H new ATOM 236 N ASP A 17 13.946 0.906 -13.892 1.00 0.00 N ATOM 237 CA ASP A 17 12.638 1.326 -14.441 1.00 0.00 C ATOM 238 C ASP A 17 11.540 0.928 -13.469 1.00 0.00 C ATOM 239 O ASP A 17 10.731 0.083 -13.772 1.00 0.00 O ATOM 240 CB ASP A 17 12.458 0.640 -15.843 1.00 0.00 C ATOM 241 CG ASP A 17 12.557 -0.899 -15.732 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.649 -1.314 -15.377 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.571 -1.572 -15.999 1.00 0.00 O ATOM 0 H ASP A 17 14.128 -0.096 -13.953 1.00 0.00 H new ATOM 0 HA ASP A 17 12.586 2.407 -14.571 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.491 0.915 -16.263 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.220 1.007 -16.530 1.00 0.00 H new ATOM 248 N CYS A 18 11.557 1.547 -12.316 1.00 0.00 N ATOM 249 CA CYS A 18 10.543 1.269 -11.260 1.00 0.00 C ATOM 250 C CYS A 18 9.199 1.048 -11.963 1.00 0.00 C ATOM 251 O CYS A 18 8.714 -0.066 -12.018 1.00 0.00 O ATOM 252 CB CYS A 18 10.563 2.490 -10.304 1.00 0.00 C ATOM 253 SG CYS A 18 10.072 2.313 -8.571 1.00 0.00 S ATOM 0 H CYS A 18 12.250 2.250 -12.059 1.00 0.00 H new ATOM 0 HA CYS A 18 10.741 0.376 -10.667 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.578 2.887 -10.311 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.920 3.252 -10.744 1.00 0.00 H new ATOM 258 N ASN A 19 8.628 2.110 -12.486 1.00 0.00 N ATOM 259 CA ASN A 19 7.335 1.990 -13.193 1.00 0.00 C ATOM 260 C ASN A 19 7.275 0.693 -13.982 1.00 0.00 C ATOM 261 O ASN A 19 6.278 0.011 -13.980 1.00 0.00 O ATOM 262 CB ASN A 19 7.138 3.112 -14.162 1.00 0.00 C ATOM 263 CG ASN A 19 5.698 2.921 -14.619 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.814 2.744 -13.811 1.00 0.00 O ATOM 265 ND2 ASN A 19 5.414 2.943 -15.882 1.00 0.00 N ATOM 0 H ASN A 19 9.013 3.054 -12.447 1.00 0.00 H new ATOM 0 HA ASN A 19 6.557 2.015 -12.430 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.286 4.083 -13.690 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.837 3.053 -14.996 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.451 2.812 -16.190 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.154 3.092 -16.569 1.00 0.00 H new ATOM 272 N GLY A 20 8.365 0.402 -14.628 1.00 0.00 N ATOM 273 CA GLY A 20 8.460 -0.835 -15.444 1.00 0.00 C ATOM 274 C GLY A 20 8.359 -2.060 -14.538 1.00 0.00 C ATOM 275 O GLY A 20 7.508 -2.905 -14.740 1.00 0.00 O ATOM 0 H GLY A 20 9.207 0.978 -14.625 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.663 -0.854 -16.187 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.404 -0.851 -15.989 1.00 0.00 H new ATOM 279 N GLU A 21 9.209 -2.128 -13.550 1.00 0.00 N ATOM 280 CA GLU A 21 9.199 -3.279 -12.617 1.00 0.00 C ATOM 281 C GLU A 21 7.813 -3.416 -11.979 1.00 0.00 C ATOM 282 O GLU A 21 7.386 -4.503 -11.638 1.00 0.00 O ATOM 283 CB GLU A 21 10.281 -3.085 -11.527 1.00 0.00 C ATOM 284 CG GLU A 21 10.711 -4.535 -11.157 1.00 0.00 C ATOM 285 CD GLU A 21 11.676 -4.710 -9.975 1.00 0.00 C ATOM 286 OE1 GLU A 21 12.367 -3.758 -9.655 1.00 0.00 O ATOM 287 OE2 GLU A 21 11.648 -5.831 -9.474 1.00 0.00 O ATOM 0 H GLU A 21 9.918 -1.422 -13.351 1.00 0.00 H new ATOM 0 HA GLU A 21 9.423 -4.192 -13.169 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.123 -2.502 -11.900 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.885 -2.554 -10.662 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.809 -5.109 -10.942 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.172 -4.984 -12.037 1.00 0.00 H new ATOM 294 N CYS A 22 7.144 -2.304 -11.835 1.00 0.00 N ATOM 295 CA CYS A 22 5.782 -2.274 -11.237 1.00 0.00 C ATOM 296 C CYS A 22 4.801 -2.788 -12.293 1.00 0.00 C ATOM 297 O CYS A 22 3.941 -3.589 -11.981 1.00 0.00 O ATOM 298 CB CYS A 22 5.399 -0.830 -10.831 1.00 0.00 C ATOM 299 SG CYS A 22 5.832 -0.264 -9.162 1.00 0.00 S ATOM 0 H CYS A 22 7.498 -1.390 -12.116 1.00 0.00 H new ATOM 0 HA CYS A 22 5.753 -2.896 -10.342 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.864 -0.149 -11.544 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.320 -0.726 -10.948 1.00 0.00 H new ATOM 304 N LEU A 23 4.950 -2.305 -13.500 1.00 0.00 N ATOM 305 CA LEU A 23 4.087 -2.710 -14.625 1.00 0.00 C ATOM 306 C LEU A 23 4.264 -4.212 -14.833 1.00 0.00 C ATOM 307 O LEU A 23 3.348 -4.897 -15.242 1.00 0.00 O ATOM 308 CB LEU A 23 4.528 -1.945 -15.862 1.00 0.00 C ATOM 309 CG LEU A 23 4.018 -0.472 -15.926 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.680 0.176 -17.120 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.522 -0.411 -16.127 1.00 0.00 C ATOM 0 H LEU A 23 5.665 -1.621 -13.750 1.00 0.00 H new ATOM 0 HA LEU A 23 3.038 -2.492 -14.427 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.617 -1.941 -15.903 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.178 -2.476 -16.747 1.00 0.00 H new ATOM 0 HG LEU A 23 4.257 0.032 -14.990 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.349 1.211 -17.202 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.762 0.149 -16.995 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.406 -0.365 -18.026 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.202 0.630 -16.167 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.260 -0.907 -17.062 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.023 -0.912 -15.298 1.00 0.00 H new ATOM 323 N LEU A 24 5.460 -4.666 -14.551 1.00 0.00 N ATOM 324 CA LEU A 24 5.817 -6.103 -14.684 1.00 0.00 C ATOM 325 C LEU A 24 4.949 -6.943 -13.741 1.00 0.00 C ATOM 326 O LEU A 24 4.599 -8.071 -14.016 1.00 0.00 O ATOM 327 CB LEU A 24 7.303 -6.219 -14.329 1.00 0.00 C ATOM 328 CG LEU A 24 8.127 -6.697 -15.527 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.594 -6.633 -15.177 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.782 -8.131 -15.859 1.00 0.00 C ATOM 0 H LEU A 24 6.225 -4.076 -14.224 1.00 0.00 H new ATOM 0 HA LEU A 24 5.641 -6.473 -15.694 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.675 -5.251 -13.992 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.427 -6.915 -13.499 1.00 0.00 H new ATOM 0 HG LEU A 24 7.906 -6.058 -16.382 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.186 -6.972 -16.027 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.865 -5.606 -14.933 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.791 -7.274 -14.318 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.375 -8.459 -16.713 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.000 -8.766 -15.000 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.722 -8.203 -16.104 1.00 0.00 H new ATOM 342 N ARG A 25 4.671 -6.348 -12.626 1.00 0.00 N ATOM 343 CA ARG A 25 3.825 -6.987 -11.580 1.00 0.00 C ATOM 344 C ARG A 25 2.341 -6.666 -11.791 1.00 0.00 C ATOM 345 O ARG A 25 1.499 -7.114 -11.033 1.00 0.00 O ATOM 346 CB ARG A 25 4.354 -6.488 -10.203 1.00 0.00 C ATOM 347 CG ARG A 25 5.470 -7.463 -9.691 1.00 0.00 C ATOM 348 CD ARG A 25 6.411 -6.758 -8.685 1.00 0.00 C ATOM 349 NE ARG A 25 7.471 -6.091 -9.492 1.00 0.00 N ATOM 350 CZ ARG A 25 8.735 -6.385 -9.349 1.00 0.00 C ATOM 351 NH1 ARG A 25 9.336 -5.972 -8.292 1.00 0.00 N ATOM 352 NH2 ARG A 25 9.361 -7.067 -10.254 1.00 0.00 N ATOM 0 H ARG A 25 5.003 -5.415 -12.383 1.00 0.00 H new ATOM 0 HA ARG A 25 3.893 -8.074 -11.630 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.753 -5.478 -10.298 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.538 -6.441 -9.482 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.010 -8.330 -9.216 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.049 -7.833 -10.537 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.863 -6.030 -8.087 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.847 -7.478 -7.992 1.00 0.00 H new ATOM 0 HE ARG A 25 7.201 -5.384 -10.176 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.826 -5.431 -7.594 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.323 -6.185 -8.151 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.867 -7.380 -11.089 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.349 -7.291 -10.132 1.00 0.00 H new ATOM 366 N GLY A 26 2.073 -5.899 -12.820 1.00 0.00 N ATOM 367 CA GLY A 26 0.668 -5.521 -13.136 1.00 0.00 C ATOM 368 C GLY A 26 0.230 -4.338 -12.292 1.00 0.00 C ATOM 369 O GLY A 26 -0.946 -4.014 -12.240 1.00 0.00 O ATOM 0 H GLY A 26 2.774 -5.519 -13.456 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.582 -5.272 -14.194 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.008 -6.369 -12.954 1.00 0.00 H new ATOM 373 N TYR A 27 1.195 -3.718 -11.662 1.00 0.00 N ATOM 374 CA TYR A 27 0.871 -2.551 -10.807 1.00 0.00 C ATOM 375 C TYR A 27 0.783 -1.288 -11.651 1.00 0.00 C ATOM 376 O TYR A 27 1.218 -1.248 -12.789 1.00 0.00 O ATOM 377 CB TYR A 27 1.964 -2.465 -9.722 1.00 0.00 C ATOM 378 CG TYR A 27 1.838 -3.632 -8.705 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.662 -4.347 -8.530 1.00 0.00 C ATOM 380 CD2 TYR A 27 2.920 -3.976 -7.916 1.00 0.00 C ATOM 381 CE1 TYR A 27 0.573 -5.356 -7.605 1.00 0.00 C ATOM 382 CE2 TYR A 27 2.828 -4.991 -6.986 1.00 0.00 C ATOM 383 CZ TYR A 27 1.649 -5.690 -6.822 1.00 0.00 C ATOM 384 OH TYR A 27 1.530 -6.692 -5.879 1.00 0.00 O ATOM 0 H TYR A 27 2.182 -3.971 -11.705 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.102 -2.661 -10.328 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.948 -2.492 -10.190 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.886 -1.512 -9.198 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.200 -4.104 -9.134 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.852 -3.442 -8.029 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.356 -5.895 -7.492 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.687 -5.241 -6.381 1.00 0.00 H new ATOM 0 HH TYR A 27 2.384 -6.804 -5.411 1.00 0.00 H new ATOM 394 N LYS A 28 0.201 -0.280 -11.052 1.00 0.00 N ATOM 395 CA LYS A 28 0.052 1.002 -11.779 1.00 0.00 C ATOM 396 C LYS A 28 1.293 1.850 -11.564 1.00 0.00 C ATOM 397 O LYS A 28 2.161 1.490 -10.786 1.00 0.00 O ATOM 398 CB LYS A 28 -1.217 1.773 -11.280 1.00 0.00 C ATOM 399 CG LYS A 28 -1.423 1.601 -9.757 1.00 0.00 C ATOM 400 CD LYS A 28 -2.440 0.447 -9.496 1.00 0.00 C ATOM 401 CE LYS A 28 -3.874 1.036 -9.430 1.00 0.00 C ATOM 402 NZ LYS A 28 -4.375 1.000 -8.025 1.00 0.00 N ATOM 0 H LYS A 28 -0.171 -0.294 -10.102 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.069 0.795 -12.842 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.117 2.832 -11.517 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.097 1.409 -11.811 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.472 1.378 -9.274 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.791 2.530 -9.322 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.376 -0.297 -10.290 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.200 -0.062 -8.562 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.872 2.062 -9.798 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.540 0.466 -10.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.408 0.878 -8.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.934 0.205 -7.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.133 1.891 -7.547 1.00 0.00 H new ATOM 416 N GLY A 29 1.319 2.935 -12.297 1.00 0.00 N ATOM 417 CA GLY A 29 2.439 3.909 -12.239 1.00 0.00 C ATOM 418 C GLY A 29 3.106 3.887 -10.869 1.00 0.00 C ATOM 419 O GLY A 29 2.529 4.400 -9.928 1.00 0.00 O ATOM 0 H GLY A 29 0.581 3.189 -12.954 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.173 3.672 -13.009 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.066 4.911 -12.451 1.00 0.00 H new ATOM 423 N GLY A 30 4.283 3.314 -10.798 1.00 0.00 N ATOM 424 CA GLY A 30 4.996 3.245 -9.498 1.00 0.00 C ATOM 425 C GLY A 30 6.000 4.378 -9.402 1.00 0.00 C ATOM 426 O GLY A 30 6.015 5.284 -10.218 1.00 0.00 O ATOM 0 H GLY A 30 4.775 2.894 -11.586 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.282 3.309 -8.677 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.506 2.286 -9.403 1.00 0.00 H new ATOM 430 N HIS A 31 6.824 4.295 -8.386 1.00 0.00 N ATOM 431 CA HIS A 31 7.852 5.345 -8.182 1.00 0.00 C ATOM 432 C HIS A 31 8.891 4.858 -7.165 1.00 0.00 C ATOM 433 O HIS A 31 8.781 3.792 -6.594 1.00 0.00 O ATOM 434 CB HIS A 31 7.150 6.645 -7.692 1.00 0.00 C ATOM 435 CG HIS A 31 6.463 6.458 -6.330 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.171 6.478 -6.124 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.037 6.243 -5.076 1.00 0.00 C ATOM 438 CE1 HIS A 31 4.907 6.296 -4.867 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.037 6.156 -4.244 1.00 0.00 N ATOM 0 H HIS A 31 6.824 3.545 -7.695 1.00 0.00 H new ATOM 0 HA HIS A 31 8.371 5.557 -9.117 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.885 7.447 -7.619 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.411 6.956 -8.430 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.469 6.617 -6.851 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.089 6.165 -4.844 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.924 6.266 -4.420 1.00 0.00 H new ATOM 448 N CYS A 32 9.887 5.676 -6.951 1.00 0.00 N ATOM 449 CA CYS A 32 10.964 5.322 -5.987 1.00 0.00 C ATOM 450 C CYS A 32 10.692 6.059 -4.696 1.00 0.00 C ATOM 451 O CYS A 32 10.179 7.162 -4.740 1.00 0.00 O ATOM 452 CB CYS A 32 12.328 5.751 -6.527 1.00 0.00 C ATOM 453 SG CYS A 32 13.042 4.772 -7.870 1.00 0.00 S ATOM 0 H CYS A 32 9.999 6.581 -7.408 1.00 0.00 H new ATOM 0 HA CYS A 32 10.976 4.243 -5.830 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.244 6.782 -6.871 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.034 5.748 -5.697 1.00 0.00 H new ATOM 458 N GLY A 33 11.063 5.424 -3.615 1.00 0.00 N ATOM 459 CA GLY A 33 10.858 6.006 -2.267 1.00 0.00 C ATOM 460 C GLY A 33 9.757 7.058 -2.260 1.00 0.00 C ATOM 461 O GLY A 33 8.648 6.779 -2.687 1.00 0.00 O ATOM 0 H GLY A 33 11.509 4.507 -3.616 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.605 5.212 -1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.789 6.454 -1.920 1.00 0.00 H new ATOM 465 N SER A 34 10.107 8.218 -1.773 1.00 0.00 N ATOM 466 CA SER A 34 9.123 9.330 -1.714 1.00 0.00 C ATOM 467 C SER A 34 9.879 10.661 -1.702 1.00 0.00 C ATOM 468 O SER A 34 9.516 11.589 -2.399 1.00 0.00 O ATOM 469 CB SER A 34 8.256 9.176 -0.438 1.00 0.00 C ATOM 470 OG SER A 34 7.159 10.054 -0.664 1.00 0.00 O ATOM 0 H SER A 34 11.035 8.441 -1.413 1.00 0.00 H new ATOM 0 HA SER A 34 8.467 9.306 -2.584 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.923 8.147 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.811 9.452 0.458 1.00 0.00 H new ATOM 0 HG SER A 34 6.549 10.020 0.103 1.00 0.00 H new ATOM 476 N PHE A 35 10.907 10.724 -0.882 1.00 0.00 N ATOM 477 CA PHE A 35 11.727 11.955 -0.773 1.00 0.00 C ATOM 478 C PHE A 35 12.965 11.697 0.093 1.00 0.00 C ATOM 479 O PHE A 35 12.941 11.937 1.283 1.00 0.00 O ATOM 480 CB PHE A 35 10.872 13.057 -0.139 1.00 0.00 C ATOM 481 CG PHE A 35 11.477 14.437 -0.442 1.00 0.00 C ATOM 482 CD1 PHE A 35 11.264 15.030 -1.671 1.00 0.00 C ATOM 483 CD2 PHE A 35 12.241 15.100 0.500 1.00 0.00 C ATOM 484 CE1 PHE A 35 11.804 16.268 -1.958 1.00 0.00 C ATOM 485 CE2 PHE A 35 12.783 16.339 0.215 1.00 0.00 C ATOM 486 CZ PHE A 35 12.565 16.923 -1.014 1.00 0.00 C ATOM 0 H PHE A 35 11.208 9.958 -0.280 1.00 0.00 H new ATOM 0 HA PHE A 35 12.059 12.261 -1.765 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.854 13.005 -0.525 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.812 12.907 0.939 1.00 0.00 H new ATOM 0 HD1 PHE A 35 10.669 14.520 -2.415 1.00 0.00 H new ATOM 0 HD2 PHE A 35 12.415 14.647 1.465 1.00 0.00 H new ATOM 0 HE1 PHE A 35 11.630 16.723 -2.922 1.00 0.00 H new ATOM 0 HE2 PHE A 35 13.378 16.850 0.957 1.00 0.00 H new ATOM 0 HZ PHE A 35 12.989 17.891 -1.237 1.00 0.00 H new ATOM 496 N ALA A 36 13.986 11.198 -0.545 1.00 0.00 N ATOM 497 CA ALA A 36 15.295 10.874 0.099 1.00 0.00 C ATOM 498 C ALA A 36 15.226 9.477 0.708 1.00 0.00 C ATOM 499 O ALA A 36 15.529 9.258 1.866 1.00 0.00 O ATOM 500 CB ALA A 36 15.664 11.846 1.200 1.00 0.00 C ATOM 0 H ALA A 36 13.965 10.990 -1.543 1.00 0.00 H new ATOM 0 HA ALA A 36 16.054 10.938 -0.680 1.00 0.00 H new ATOM 0 HB1 ALA A 36 16.624 11.561 1.631 1.00 0.00 H new ATOM 0 HB2 ALA A 36 15.736 12.852 0.788 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.898 11.826 1.975 1.00 0.00 H new ATOM 506 N ASN A 37 14.820 8.560 -0.128 1.00 0.00 N ATOM 507 CA ASN A 37 14.696 7.154 0.293 1.00 0.00 C ATOM 508 C ASN A 37 15.868 6.375 -0.315 1.00 0.00 C ATOM 509 O ASN A 37 16.919 6.937 -0.549 1.00 0.00 O ATOM 510 CB ASN A 37 13.341 6.642 -0.194 1.00 0.00 C ATOM 511 CG ASN A 37 12.989 5.254 0.370 1.00 0.00 C ATOM 512 OD1 ASN A 37 13.049 4.267 -0.335 1.00 0.00 O ATOM 513 ND2 ASN A 37 12.631 5.096 1.608 1.00 0.00 N ATOM 0 H ASN A 37 14.567 8.739 -1.100 1.00 0.00 H new ATOM 0 HA ASN A 37 14.737 7.034 1.376 1.00 0.00 H new ATOM 0 HB2 ASN A 37 12.565 7.352 0.092 1.00 0.00 H new ATOM 0 HB3 ASN A 37 13.345 6.596 -1.283 1.00 0.00 H new ATOM 0 HD21 ASN A 37 12.411 4.164 1.960 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.570 5.903 2.228 1.00 0.00 H new ATOM 520 N VAL A 38 15.658 5.107 -0.534 1.00 0.00 N ATOM 521 CA VAL A 38 16.683 4.217 -1.114 1.00 0.00 C ATOM 522 C VAL A 38 16.027 2.895 -1.552 1.00 0.00 C ATOM 523 O VAL A 38 16.630 1.843 -1.439 1.00 0.00 O ATOM 524 CB VAL A 38 17.832 3.909 -0.046 1.00 0.00 C ATOM 525 CG1 VAL A 38 19.006 4.851 -0.177 1.00 0.00 C ATOM 526 CG2 VAL A 38 17.301 4.005 1.365 1.00 0.00 C ATOM 0 H VAL A 38 14.777 4.639 -0.322 1.00 0.00 H new ATOM 0 HA VAL A 38 17.129 4.715 -1.975 1.00 0.00 H new ATOM 0 HB VAL A 38 18.170 2.894 -0.253 1.00 0.00 H new ATOM 0 HG11 VAL A 38 19.759 4.600 0.570 1.00 0.00 H new ATOM 0 HG12 VAL A 38 19.438 4.757 -1.173 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.669 5.876 -0.023 1.00 0.00 H new ATOM 0 HG21 VAL A 38 18.103 3.791 2.071 1.00 0.00 H new ATOM 0 HG22 VAL A 38 16.920 5.011 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 38 16.496 3.283 1.501 1.00 0.00 H new ATOM 536 N ASN A 39 14.805 2.960 -2.012 1.00 0.00 N ATOM 537 CA ASN A 39 14.104 1.740 -2.477 1.00 0.00 C ATOM 538 C ASN A 39 13.022 2.122 -3.481 1.00 0.00 C ATOM 539 O ASN A 39 12.806 3.297 -3.741 1.00 0.00 O ATOM 540 CB ASN A 39 13.479 0.953 -1.272 1.00 0.00 C ATOM 541 CG ASN A 39 14.501 -0.139 -0.854 1.00 0.00 C ATOM 542 OD1 ASN A 39 14.797 -1.051 -1.593 1.00 0.00 O ATOM 543 ND2 ASN A 39 15.086 -0.122 0.302 1.00 0.00 N ATOM 0 H ASN A 39 14.261 3.820 -2.084 1.00 0.00 H new ATOM 0 HA ASN A 39 14.830 1.086 -2.961 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.273 1.625 -0.439 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.530 0.501 -1.559 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.755 -0.852 0.546 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.878 0.622 0.968 1.00 0.00 H new ATOM 550 N CYS A 40 12.373 1.123 -4.028 1.00 0.00 N ATOM 551 CA CYS A 40 11.308 1.402 -5.004 1.00 0.00 C ATOM 552 C CYS A 40 10.014 0.802 -4.483 1.00 0.00 C ATOM 553 O CYS A 40 9.991 -0.214 -3.804 1.00 0.00 O ATOM 554 CB CYS A 40 11.700 0.815 -6.370 1.00 0.00 C ATOM 555 SG CYS A 40 11.853 2.090 -7.646 1.00 0.00 S ATOM 0 H CYS A 40 12.543 0.136 -3.834 1.00 0.00 H new ATOM 0 HA CYS A 40 11.167 2.475 -5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.646 0.282 -6.276 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.952 0.084 -6.677 1.00 0.00 H new ATOM 560 N TRP A 41 8.946 1.482 -4.829 1.00 0.00 N ATOM 561 CA TRP A 41 7.597 1.042 -4.400 1.00 0.00 C ATOM 562 C TRP A 41 6.608 1.388 -5.499 1.00 0.00 C ATOM 563 O TRP A 41 6.864 2.217 -6.357 1.00 0.00 O ATOM 564 CB TRP A 41 7.126 1.758 -3.114 1.00 0.00 C ATOM 565 CG TRP A 41 8.061 1.460 -1.934 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.322 1.959 -1.775 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.770 0.652 -0.892 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.712 1.416 -0.640 1.00 0.00 N ATOM 569 CE2 TRP A 41 8.856 0.615 -0.026 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.623 -0.084 -0.591 1.00 0.00 C ATOM 571 CZ2 TRP A 41 8.806 -0.150 1.135 1.00 0.00 C ATOM 572 CZ3 TRP A 41 6.570 -0.851 0.570 1.00 0.00 C ATOM 573 CH2 TRP A 41 7.661 -0.885 1.434 1.00 0.00 C ATOM 0 H TRP A 41 8.961 2.330 -5.396 1.00 0.00 H new ATOM 0 HA TRP A 41 7.647 -0.029 -4.204 1.00 0.00 H new ATOM 0 HB2 TRP A 41 7.088 2.833 -3.288 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.113 1.439 -2.868 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.866 2.633 -2.421 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.636 1.605 -0.250 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.775 -0.059 -1.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.654 -0.174 1.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.682 -1.420 0.800 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.620 -1.480 2.334 1.00 0.00 H new ATOM 584 N CYS A 42 5.472 0.743 -5.428 1.00 0.00 N ATOM 585 CA CYS A 42 4.458 1.045 -6.470 1.00 0.00 C ATOM 586 C CYS A 42 3.512 2.108 -5.941 1.00 0.00 C ATOM 587 O CYS A 42 3.745 2.669 -4.882 1.00 0.00 O ATOM 588 CB CYS A 42 3.718 -0.245 -6.883 1.00 0.00 C ATOM 589 SG CYS A 42 4.783 -1.364 -7.824 1.00 0.00 S ATOM 0 H CYS A 42 5.213 0.051 -4.725 1.00 0.00 H new ATOM 0 HA CYS A 42 4.939 1.434 -7.367 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.353 -0.755 -5.991 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.845 0.014 -7.482 1.00 0.00 H new ATOM 594 N GLU A 43 2.485 2.381 -6.701 1.00 0.00 N ATOM 595 CA GLU A 43 1.500 3.410 -6.293 1.00 0.00 C ATOM 596 C GLU A 43 0.098 2.974 -6.693 1.00 0.00 C ATOM 597 O GLU A 43 -0.472 3.462 -7.652 1.00 0.00 O ATOM 598 CB GLU A 43 1.877 4.749 -6.964 1.00 0.00 C ATOM 599 CG GLU A 43 1.462 5.911 -6.028 1.00 0.00 C ATOM 600 CD GLU A 43 1.911 7.238 -6.652 1.00 0.00 C ATOM 601 OE1 GLU A 43 1.183 7.698 -7.506 1.00 0.00 O ATOM 602 OE2 GLU A 43 2.957 7.706 -6.245 1.00 0.00 O ATOM 0 H GLU A 43 2.290 1.928 -7.594 1.00 0.00 H new ATOM 0 HA GLU A 43 1.514 3.537 -5.210 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.949 4.785 -7.158 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.375 4.843 -7.927 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.382 5.910 -5.882 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.916 5.784 -5.045 1.00 0.00 H new ATOM 609 N THR A 44 -0.406 2.051 -5.926 1.00 0.00 N ATOM 610 CA THR A 44 -1.764 1.528 -6.191 1.00 0.00 C ATOM 611 C THR A 44 -2.811 2.332 -5.406 1.00 0.00 C ATOM 612 O THR A 44 -3.849 2.562 -6.012 1.00 0.00 O ATOM 613 CB THR A 44 -1.738 0.012 -5.811 1.00 0.00 C ATOM 614 OG1 THR A 44 -3.026 -0.485 -6.152 1.00 0.00 O ATOM 615 CG2 THR A 44 -1.564 -0.253 -4.334 1.00 0.00 C ATOM 616 OXT THR A 44 -2.506 2.642 -4.268 1.00 0.00 O ATOM 0 H THR A 44 0.070 1.637 -5.124 1.00 0.00 H new ATOM 0 HA THR A 44 -2.048 1.632 -7.238 1.00 0.00 H new ATOM 0 HB THR A 44 -0.897 -0.452 -6.327 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.075 -1.440 -5.938 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.557 -1.328 -4.156 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.622 0.177 -3.996 1.00 0.00 H new ATOM 0 HG23 THR A 44 -2.388 0.200 -3.783 1.00 0.00 H new TER 624 THR A 44