USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 323 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 2 SER OG : rot 145:sc= 0.161 USER MOD Set 1.2: A 13 TYR OH : rot 91:sc= 1.02 USER MOD Single : A 1 LYS N :NH3+ 132:sc= 0.0635 (180deg=-0.534) USER MOD Single : A 1 LYS NZ :NH3+ -163:sc= -0.187 (180deg=-0.746) USER MOD Single : A 6 ASN : amide:sc= -0.719 K(o=-0.72,f=-0.089) USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -2.53! C(o=-2.5!,f=-2.6!) USER MOD Single : A 15 THR OG1 : rot 69:sc= 0.388 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0119 USER MOD Single : A 24 GLN : amide:sc= -0.125 K(o=-0.12,f=-2!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 90:sc= -3.22! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -58:sc=0.000815 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.677 1.765 6.278 1.00 0.00 N ATOM 2 CA LYS A 1 0.074 1.945 5.030 1.00 0.00 C ATOM 3 C LYS A 1 0.655 0.625 4.563 1.00 0.00 C ATOM 4 O LYS A 1 0.517 -0.365 5.228 1.00 0.00 O ATOM 5 CB LYS A 1 1.142 2.970 5.298 1.00 0.00 C ATOM 6 CG LYS A 1 2.194 2.497 6.288 1.00 0.00 C ATOM 7 CD LYS A 1 3.165 3.611 6.640 1.00 0.00 C ATOM 8 CE LYS A 1 4.022 4.004 5.450 1.00 0.00 C ATOM 9 NZ LYS A 1 4.544 2.813 4.723 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.392 2.494 6.963 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.695 1.850 6.086 1.00 0.00 H new ATOM 0 H3 LYS A 1 -0.477 0.823 6.671 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.575 2.293 4.226 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.629 3.232 4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.676 3.879 5.680 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.707 2.137 7.194 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.742 1.655 5.865 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.610 4.480 6.992 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.807 3.289 7.460 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.435 4.618 4.767 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.857 4.616 5.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.337 3.098 4.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.873 2.104 5.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.787 2.404 4.138 1.00 0.00 H new ATOM 25 N SER A 2 1.301 0.668 3.421 1.00 0.00 N ATOM 26 CA SER A 2 1.927 -0.471 2.856 1.00 0.00 C ATOM 27 C SER A 2 3.122 -0.086 1.988 1.00 0.00 C ATOM 28 O SER A 2 3.267 1.029 1.594 1.00 0.00 O ATOM 29 CB SER A 2 0.923 -1.240 2.041 1.00 0.00 C ATOM 30 OG SER A 2 0.555 -2.431 2.712 1.00 0.00 O ATOM 0 H SER A 2 1.399 1.515 2.862 1.00 0.00 H new ATOM 0 HA SER A 2 2.300 -1.094 3.669 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.040 -0.626 1.865 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.344 -1.480 1.065 1.00 0.00 H new ATOM 0 HG SER A 2 -0.389 -2.627 2.536 1.00 0.00 H new ATOM 36 N CYS A 3 3.981 -1.042 1.706 1.00 0.00 N ATOM 37 CA CYS A 3 5.166 -0.804 0.884 1.00 0.00 C ATOM 38 C CYS A 3 5.040 -1.437 -0.405 1.00 0.00 C ATOM 39 O CYS A 3 5.016 -2.661 -0.515 1.00 0.00 O ATOM 40 CB CYS A 3 6.422 -1.310 1.597 1.00 0.00 C ATOM 41 SG CYS A 3 6.538 -0.823 3.348 1.00 0.00 S ATOM 0 H CYS A 3 3.886 -2.003 2.034 1.00 0.00 H new ATOM 0 HA CYS A 3 5.255 0.271 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.449 -2.398 1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.300 -0.937 1.069 1.00 0.00 H new ATOM 46 N CYS A 4 4.959 -0.633 -1.440 1.00 0.00 N ATOM 47 CA CYS A 4 4.844 -1.090 -2.807 1.00 0.00 C ATOM 48 C CYS A 4 6.118 -0.809 -3.591 1.00 0.00 C ATOM 49 O CYS A 4 6.818 0.101 -3.311 1.00 0.00 O ATOM 50 CB CYS A 4 3.637 -0.460 -3.501 1.00 0.00 C ATOM 51 SG CYS A 4 2.464 -1.623 -4.221 1.00 0.00 S ATOM 0 H CYS A 4 4.972 0.383 -1.353 1.00 0.00 H new ATOM 0 HA CYS A 4 4.694 -2.169 -2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.108 0.163 -2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.997 0.201 -4.289 1.00 0.00 H new ATOM 56 N PRO A 5 6.461 -1.635 -4.576 1.00 0.00 N ATOM 57 CA PRO A 5 7.670 -1.464 -5.383 1.00 0.00 C ATOM 58 C PRO A 5 7.611 -0.292 -6.315 1.00 0.00 C ATOM 59 O PRO A 5 8.646 0.142 -6.789 1.00 0.00 O ATOM 60 CB PRO A 5 7.754 -2.756 -6.195 1.00 0.00 C ATOM 61 CG PRO A 5 6.346 -3.247 -6.269 1.00 0.00 C ATOM 62 CD PRO A 5 5.699 -2.833 -4.978 1.00 0.00 C ATOM 0 HA PRO A 5 8.531 -1.273 -4.743 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.163 -2.574 -7.189 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.404 -3.486 -5.712 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.826 -2.814 -7.123 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.315 -4.330 -6.392 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.641 -2.608 -5.114 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.764 -3.620 -4.227 1.00 0.00 H new ATOM 70 N ASN A 6 6.411 0.166 -6.588 1.00 0.00 N ATOM 71 CA ASN A 6 6.254 1.318 -7.467 1.00 0.00 C ATOM 72 C ASN A 6 5.223 2.296 -6.922 1.00 0.00 C ATOM 73 O ASN A 6 4.192 1.888 -6.377 1.00 0.00 O ATOM 74 CB ASN A 6 5.852 0.874 -8.881 1.00 0.00 C ATOM 75 CG ASN A 6 5.063 -0.337 -8.889 1.00 0.00 C ATOM 76 OD1 ASN A 6 5.283 -1.213 -9.729 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.129 -0.465 -7.958 1.00 0.00 N ATOM 0 H ASN A 6 5.542 -0.226 -6.227 1.00 0.00 H new ATOM 0 HA ASN A 6 7.218 1.825 -7.514 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.286 1.673 -9.360 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.751 0.719 -9.477 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.561 -1.311 -7.918 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.978 0.283 -7.281 1.00 0.00 H new ATOM 84 N THR A 7 5.499 3.588 -7.080 1.00 0.00 N ATOM 85 CA THR A 7 4.590 4.626 -6.610 1.00 0.00 C ATOM 86 C THR A 7 3.185 4.419 -7.170 1.00 0.00 C ATOM 87 O THR A 7 2.199 4.890 -6.606 1.00 0.00 O ATOM 88 CB THR A 7 5.109 6.009 -7.006 1.00 0.00 C ATOM 89 OG1 THR A 7 6.422 6.209 -6.523 1.00 0.00 O ATOM 90 CG2 THR A 7 4.251 7.147 -6.484 1.00 0.00 C ATOM 0 H THR A 7 6.344 3.939 -7.530 1.00 0.00 H new ATOM 0 HA THR A 7 4.541 4.561 -5.523 1.00 0.00 H new ATOM 0 HB THR A 7 5.081 6.024 -8.096 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.736 7.099 -6.788 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.677 8.099 -6.802 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.240 7.051 -6.880 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.219 7.109 -5.395 1.00 0.00 H new ATOM 98 N THR A 8 3.107 3.701 -8.285 1.00 0.00 N ATOM 99 CA THR A 8 1.829 3.418 -8.920 1.00 0.00 C ATOM 100 C THR A 8 0.950 2.605 -7.994 1.00 0.00 C ATOM 101 O THR A 8 -0.173 2.838 -7.889 1.00 0.00 O ATOM 102 CB THR A 8 2.043 2.669 -10.237 1.00 0.00 C ATOM 103 OG1 THR A 8 2.952 3.364 -11.068 1.00 0.00 O ATOM 104 CG2 THR A 8 0.767 2.466 -11.025 1.00 0.00 C ATOM 0 H THR A 8 3.915 3.305 -8.766 1.00 0.00 H new ATOM 0 HA THR A 8 1.331 4.364 -9.133 1.00 0.00 H new ATOM 0 HB THR A 8 2.435 1.693 -9.952 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.076 2.868 -11.904 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.990 1.929 -11.947 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.060 1.888 -10.430 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.330 3.435 -11.266 1.00 0.00 H new ATOM 112 N GLY A 9 1.556 1.640 -7.304 1.00 0.00 N ATOM 113 CA GLY A 9 0.808 0.819 -6.375 1.00 0.00 C ATOM 114 C GLY A 9 0.152 1.640 -5.312 1.00 0.00 C ATOM 115 O GLY A 9 -0.920 1.366 -4.936 1.00 0.00 O ATOM 0 H GLY A 9 2.549 1.415 -7.374 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.050 0.254 -6.918 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.476 0.092 -5.913 1.00 0.00 H new ATOM 119 N ARG A 10 0.827 2.671 -4.842 1.00 0.00 N ATOM 120 CA ARG A 10 0.313 3.552 -3.830 1.00 0.00 C ATOM 121 C ARG A 10 -0.923 4.192 -4.337 1.00 0.00 C ATOM 122 O ARG A 10 -1.806 4.555 -3.556 1.00 0.00 O ATOM 123 CB ARG A 10 1.292 4.639 -3.455 1.00 0.00 C ATOM 124 CG ARG A 10 0.811 5.596 -2.384 1.00 0.00 C ATOM 125 CD ARG A 10 1.269 5.181 -1.005 1.00 0.00 C ATOM 126 NE ARG A 10 0.495 4.102 -0.440 1.00 0.00 N ATOM 127 CZ ARG A 10 0.456 3.808 0.777 1.00 0.00 C ATOM 128 NH1 ARG A 10 1.139 4.505 1.647 1.00 0.00 N ATOM 129 NH2 ARG A 10 -0.266 2.809 1.199 1.00 0.00 N ATOM 0 H ARG A 10 1.763 2.918 -5.163 1.00 0.00 H new ATOM 0 HA ARG A 10 0.122 2.952 -2.940 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.216 4.172 -3.115 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.535 5.212 -4.350 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.180 6.598 -2.602 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.278 5.645 -2.405 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.315 4.880 -1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.216 6.042 -0.339 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.062 3.536 -1.080 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.707 5.293 1.336 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.103 4.261 2.637 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.808 2.256 0.536 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.289 2.580 2.193 1.00 0.00 H new ATOM 143 N ASN A 11 -1.034 4.293 -5.662 1.00 0.00 N ATOM 144 CA ASN A 11 -2.212 4.868 -6.284 1.00 0.00 C ATOM 145 C ASN A 11 -3.416 3.969 -6.052 1.00 0.00 C ATOM 146 O ASN A 11 -4.464 4.408 -5.575 1.00 0.00 O ATOM 147 CB ASN A 11 -1.985 5.066 -7.782 1.00 0.00 C ATOM 148 CG ASN A 11 -2.590 6.363 -8.292 1.00 0.00 C ATOM 149 OD1 ASN A 11 -3.788 6.440 -8.560 1.00 0.00 O ATOM 150 ND2 ASN A 11 -1.760 7.390 -8.427 1.00 0.00 N ATOM 0 H ASN A 11 -0.319 3.982 -6.319 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.403 5.841 -5.831 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.915 5.061 -7.988 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.418 4.227 -8.327 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.109 8.287 -8.765 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.773 7.282 -8.193 1.00 0.00 H new ATOM 157 N ILE A 12 -3.242 2.691 -6.375 1.00 0.00 N ATOM 158 CA ILE A 12 -4.299 1.708 -6.184 1.00 0.00 C ATOM 159 C ILE A 12 -4.665 1.611 -4.710 1.00 0.00 C ATOM 160 O ILE A 12 -5.840 1.619 -4.343 1.00 0.00 O ATOM 161 CB ILE A 12 -3.859 0.359 -6.681 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.375 0.449 -8.131 1.00 0.00 C ATOM 163 CG2 ILE A 12 -5.011 -0.593 -6.561 1.00 0.00 C ATOM 164 CD1 ILE A 12 -2.201 -0.412 -8.431 1.00 0.00 C ATOM 0 H ILE A 12 -2.380 2.314 -6.769 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.172 2.029 -6.753 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.024 -0.001 -6.080 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.194 0.173 -8.795 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.120 1.485 -8.354 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.708 -1.577 -6.918 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.317 -0.664 -5.517 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.846 -0.231 -7.161 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.919 -0.292 -9.477 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.365 -0.122 -7.795 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.457 -1.455 -8.242 1.00 0.00 H new ATOM 176 N TYR A 13 -3.642 1.543 -3.866 1.00 0.00 N ATOM 177 CA TYR A 13 -3.844 1.465 -2.425 1.00 0.00 C ATOM 178 C TYR A 13 -4.677 2.648 -1.962 1.00 0.00 C ATOM 179 O TYR A 13 -5.553 2.521 -1.102 1.00 0.00 O ATOM 180 CB TYR A 13 -2.493 1.461 -1.703 1.00 0.00 C ATOM 181 CG TYR A 13 -2.391 0.428 -0.602 1.00 0.00 C ATOM 182 CD1 TYR A 13 -2.961 0.664 0.562 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.720 -0.688 -0.803 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.867 -0.236 1.574 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.623 -1.628 0.121 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.194 -1.381 1.348 1.00 0.00 C ATOM 187 OH TYR A 13 -2.100 -2.321 2.344 1.00 0.00 O ATOM 0 H TYR A 13 -2.664 1.540 -4.155 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.370 0.540 -2.188 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.703 1.281 -2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.316 2.449 -1.279 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.509 1.583 0.713 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.233 -0.840 -1.755 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.320 -0.039 2.535 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.113 -2.558 -0.080 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.846 -2.952 2.269 1.00 0.00 H new ATOM 197 N ASN A 14 -4.394 3.811 -2.540 1.00 0.00 N ATOM 198 CA ASN A 14 -5.113 5.027 -2.203 1.00 0.00 C ATOM 199 C ASN A 14 -6.549 4.972 -2.712 1.00 0.00 C ATOM 200 O ASN A 14 -7.487 5.236 -1.959 1.00 0.00 O ATOM 201 CB ASN A 14 -4.394 6.246 -2.784 1.00 0.00 C ATOM 202 CG ASN A 14 -3.818 7.144 -1.708 1.00 0.00 C ATOM 203 OD1 ASN A 14 -4.550 7.863 -1.026 1.00 0.00 O ATOM 204 ND2 ASN A 14 -2.499 7.103 -1.545 1.00 0.00 N ATOM 0 H ASN A 14 -3.668 3.933 -3.246 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.140 5.115 -1.117 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.592 5.912 -3.442 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.091 6.818 -3.396 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.055 7.682 -0.832 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.931 6.492 -2.133 1.00 0.00 H new ATOM 211 N THR A 15 -6.719 4.614 -3.985 1.00 0.00 N ATOM 212 CA THR A 15 -8.052 4.526 -4.559 1.00 0.00 C ATOM 213 C THR A 15 -8.906 3.540 -3.770 1.00 0.00 C ATOM 214 O THR A 15 -10.125 3.697 -3.671 1.00 0.00 O ATOM 215 CB THR A 15 -7.971 4.084 -6.028 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.716 4.435 -6.590 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.048 4.686 -6.894 1.00 0.00 C ATOM 0 H THR A 15 -5.960 4.384 -4.626 1.00 0.00 H new ATOM 0 HA THR A 15 -8.514 5.512 -4.509 1.00 0.00 H new ATOM 0 HB THR A 15 -8.107 3.003 -6.012 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.010 3.893 -6.179 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.932 4.332 -7.918 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.027 4.389 -6.517 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.966 5.773 -6.874 1.00 0.00 H new ATOM 225 N CYS A 16 -8.249 2.535 -3.211 1.00 0.00 N ATOM 226 CA CYS A 16 -8.913 1.519 -2.412 1.00 0.00 C ATOM 227 C CYS A 16 -9.235 2.062 -1.028 1.00 0.00 C ATOM 228 O CYS A 16 -10.389 2.079 -0.602 1.00 0.00 O ATOM 229 CB CYS A 16 -8.019 0.311 -2.325 1.00 0.00 C ATOM 230 SG CYS A 16 -7.978 -0.473 -0.696 1.00 0.00 S ATOM 0 H CYS A 16 -7.242 2.402 -3.299 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.855 1.234 -2.881 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.349 -0.423 -3.060 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.006 0.604 -2.599 1.00 0.00 H new ATOM 235 N ARG A 17 -8.199 2.505 -0.322 1.00 0.00 N ATOM 236 CA ARG A 17 -8.370 3.051 0.955 1.00 0.00 C ATOM 237 C ARG A 17 -9.450 4.129 0.990 1.00 0.00 C ATOM 238 O ARG A 17 -10.373 4.081 1.786 1.00 0.00 O ATOM 239 CB ARG A 17 -7.050 3.626 1.433 1.00 0.00 C ATOM 240 CG ARG A 17 -6.378 2.773 2.496 1.00 0.00 C ATOM 241 CD ARG A 17 -6.420 3.433 3.859 1.00 0.00 C ATOM 242 NE ARG A 17 -5.954 4.817 3.817 1.00 0.00 N ATOM 243 CZ ARG A 17 -6.094 5.684 4.813 1.00 0.00 C ATOM 244 NH1 ARG A 17 -6.688 5.315 5.945 1.00 0.00 N ATOM 245 NH2 ARG A 17 -5.641 6.921 4.685 1.00 0.00 N ATOM 0 H ARG A 17 -7.233 2.481 -0.647 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.698 2.250 1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.377 3.732 0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.219 4.626 1.832 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.871 1.802 2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.341 2.590 2.213 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.440 3.406 4.242 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.803 2.865 4.555 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.491 5.138 2.967 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.038 4.363 6.050 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.793 5.984 6.707 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.184 7.210 3.820 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.749 7.586 5.451 1.00 0.00 H new ATOM 259 N PHE A 18 -9.331 5.090 0.109 1.00 0.00 N ATOM 260 CA PHE A 18 -10.299 6.170 0.034 1.00 0.00 C ATOM 261 C PHE A 18 -11.548 5.713 -0.679 1.00 0.00 C ATOM 262 O PHE A 18 -12.549 6.426 -0.726 1.00 0.00 O ATOM 263 CB PHE A 18 -9.682 7.377 -0.643 1.00 0.00 C ATOM 264 CG PHE A 18 -8.592 8.044 0.109 1.00 0.00 C ATOM 265 CD1 PHE A 18 -7.369 7.409 0.296 1.00 0.00 C ATOM 266 CD2 PHE A 18 -8.786 9.299 0.663 1.00 0.00 C ATOM 267 CE1 PHE A 18 -6.367 8.024 1.017 1.00 0.00 C ATOM 268 CE2 PHE A 18 -7.788 9.918 1.380 1.00 0.00 C ATOM 269 CZ PHE A 18 -6.576 9.274 1.549 1.00 0.00 C ATOM 0 H PHE A 18 -8.573 5.152 -0.571 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.586 6.461 1.045 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.294 7.068 -1.614 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.469 8.107 -0.832 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.203 6.429 -0.126 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.734 9.799 0.530 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.421 7.525 1.163 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.950 10.897 1.806 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.786 9.758 2.104 1.00 0.00 H new ATOM 279 N GLY A 19 -11.481 4.519 -1.265 1.00 0.00 N ATOM 280 CA GLY A 19 -12.605 3.992 -1.996 1.00 0.00 C ATOM 281 C GLY A 19 -13.442 3.036 -1.163 1.00 0.00 C ATOM 282 O GLY A 19 -14.610 2.803 -1.470 1.00 0.00 O ATOM 0 H GLY A 19 -10.662 3.911 -1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.232 4.816 -2.337 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.246 3.475 -2.886 1.00 0.00 H new ATOM 286 N GLY A 20 -12.848 2.488 -0.110 1.00 0.00 N ATOM 287 CA GLY A 20 -13.563 1.560 0.703 1.00 0.00 C ATOM 288 C GLY A 20 -12.913 0.236 0.730 1.00 0.00 C ATOM 289 O GLY A 20 -13.575 -0.746 0.543 1.00 0.00 O ATOM 0 H GLY A 20 -11.889 2.676 0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.637 1.949 1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.581 1.457 0.327 1.00 0.00 H new ATOM 293 N GLY A 21 -11.612 0.212 0.984 1.00 0.00 N ATOM 294 CA GLY A 21 -10.889 -1.000 1.052 1.00 0.00 C ATOM 295 C GLY A 21 -9.897 -1.012 2.186 1.00 0.00 C ATOM 296 O GLY A 21 -9.056 -0.125 2.304 1.00 0.00 O ATOM 0 H GLY A 21 -11.049 1.047 1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.586 -1.830 1.173 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.363 -1.160 0.111 1.00 0.00 H new ATOM 300 N SER A 22 -9.991 -2.035 3.025 1.00 0.00 N ATOM 301 CA SER A 22 -9.105 -2.189 4.159 1.00 0.00 C ATOM 302 C SER A 22 -7.670 -2.362 3.681 1.00 0.00 C ATOM 303 O SER A 22 -7.293 -1.825 2.644 1.00 0.00 O ATOM 304 CB SER A 22 -9.548 -3.392 5.005 1.00 0.00 C ATOM 305 OG SER A 22 -9.200 -3.209 6.366 1.00 0.00 O ATOM 0 H SER A 22 -10.684 -2.778 2.934 1.00 0.00 H new ATOM 0 HA SER A 22 -9.153 -1.293 4.778 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.626 -3.527 4.916 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.081 -4.301 4.625 1.00 0.00 H new ATOM 0 HG SER A 22 -9.493 -3.986 6.886 1.00 0.00 H new ATOM 311 N ARG A 23 -6.871 -3.111 4.434 1.00 0.00 N ATOM 312 CA ARG A 23 -5.487 -3.331 4.074 1.00 0.00 C ATOM 313 C ARG A 23 -5.329 -4.577 3.220 1.00 0.00 C ATOM 314 O ARG A 23 -4.573 -4.571 2.244 1.00 0.00 O ATOM 315 CB ARG A 23 -4.622 -3.424 5.332 1.00 0.00 C ATOM 316 CG ARG A 23 -4.601 -2.152 6.150 1.00 0.00 C ATOM 317 CD ARG A 23 -4.495 -0.924 5.267 1.00 0.00 C ATOM 318 NE ARG A 23 -5.797 -0.517 4.732 1.00 0.00 N ATOM 319 CZ ARG A 23 -6.663 0.185 5.394 1.00 0.00 C ATOM 320 NH1 ARG A 23 -6.377 0.611 6.617 1.00 0.00 N ATOM 321 NH2 ARG A 23 -7.814 0.518 4.836 1.00 0.00 N ATOM 0 H ARG A 23 -7.164 -3.573 5.295 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.152 -2.480 3.480 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.988 -4.240 5.955 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.602 -3.677 5.043 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.507 -2.091 6.752 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.759 -2.177 6.842 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.066 -0.102 5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.812 -1.129 4.442 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.036 -0.803 3.783 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.475 0.386 7.037 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.059 1.163 7.137 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.023 0.223 3.882 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.493 1.070 5.359 1.00 0.00 H new ATOM 335 N GLN A 24 -6.054 -5.628 3.563 1.00 0.00 N ATOM 336 CA GLN A 24 -5.991 -6.866 2.802 1.00 0.00 C ATOM 337 C GLN A 24 -6.530 -6.629 1.399 1.00 0.00 C ATOM 338 O GLN A 24 -5.898 -6.991 0.407 1.00 0.00 O ATOM 339 CB GLN A 24 -6.786 -7.972 3.499 1.00 0.00 C ATOM 340 CG GLN A 24 -5.911 -9.048 4.127 1.00 0.00 C ATOM 341 CD GLN A 24 -6.587 -10.400 4.151 1.00 0.00 C ATOM 342 OE1 GLN A 24 -7.730 -10.548 3.713 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.879 -11.403 4.668 1.00 0.00 N ATOM 0 H GLN A 24 -6.691 -5.650 4.360 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.952 -7.188 2.738 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.411 -7.526 4.273 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.457 -8.437 2.776 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.976 -9.122 3.571 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.654 -8.755 5.145 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.936 -11.234 5.019 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.280 -12.340 4.713 1.00 0.00 H new ATOM 352 N VAL A 25 -7.696 -5.997 1.328 1.00 0.00 N ATOM 353 CA VAL A 25 -8.308 -5.687 0.066 1.00 0.00 C ATOM 354 C VAL A 25 -7.396 -4.794 -0.679 1.00 0.00 C ATOM 355 O VAL A 25 -7.213 -4.998 -1.882 1.00 0.00 O ATOM 356 CB VAL A 25 -9.672 -4.996 0.238 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.358 -4.800 -1.024 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.556 -5.805 1.178 1.00 0.00 C ATOM 0 H VAL A 25 -8.230 -5.693 2.142 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.482 -6.618 -0.474 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.477 -4.011 0.663 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.315 -4.309 -0.846 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.747 -4.178 -1.678 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.529 -5.766 -1.499 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.518 -5.306 1.292 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.711 -6.802 0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.073 -5.887 2.151 1.00 0.00 H new ATOM 368 N CYS A 26 -6.809 -3.810 -0.017 1.00 0.00 N ATOM 369 CA CYS A 26 -5.889 -2.893 -0.662 1.00 0.00 C ATOM 370 C CYS A 26 -4.676 -3.658 -1.160 1.00 0.00 C ATOM 371 O CYS A 26 -4.188 -3.434 -2.270 1.00 0.00 O ATOM 372 CB CYS A 26 -5.440 -1.803 0.243 1.00 0.00 C ATOM 373 SG CYS A 26 -6.085 -0.147 -0.054 1.00 0.00 S ATOM 0 H CYS A 26 -6.957 -3.627 0.975 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.423 -2.432 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.700 -2.086 1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.352 -1.753 0.193 1.00 0.00 H new ATOM 378 N ALA A 27 -4.200 -4.586 -0.329 1.00 0.00 N ATOM 379 CA ALA A 27 -3.041 -5.397 -0.680 1.00 0.00 C ATOM 380 C ALA A 27 -3.311 -6.204 -1.941 1.00 0.00 C ATOM 381 O ALA A 27 -2.435 -6.336 -2.795 1.00 0.00 O ATOM 382 CB ALA A 27 -2.663 -6.312 0.389 1.00 0.00 C ATOM 0 H ALA A 27 -4.599 -4.792 0.587 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.218 -4.702 -0.848 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.795 -6.894 0.080 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.418 -5.743 1.285 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.493 -6.985 0.603 1.00 0.00 H new ATOM 388 N SER A 28 -4.519 -6.725 -2.050 1.00 0.00 N ATOM 389 CA SER A 28 -4.895 -7.504 -3.220 1.00 0.00 C ATOM 390 C SER A 28 -5.284 -6.597 -4.382 1.00 0.00 C ATOM 391 O SER A 28 -5.523 -7.064 -5.499 1.00 0.00 O ATOM 392 CB SER A 28 -6.046 -8.455 -2.883 1.00 0.00 C ATOM 393 OG SER A 28 -5.886 -9.706 -3.527 1.00 0.00 O ATOM 0 H SER A 28 -5.254 -6.625 -1.349 1.00 0.00 H new ATOM 0 HA SER A 28 -4.029 -8.093 -3.523 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.094 -8.603 -1.804 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.992 -8.006 -3.186 1.00 0.00 H new ATOM 0 HG SER A 28 -6.635 -10.293 -3.292 1.00 0.00 H new ATOM 399 N LEU A 29 -5.336 -5.292 -4.117 1.00 0.00 N ATOM 400 CA LEU A 29 -5.691 -4.326 -5.136 1.00 0.00 C ATOM 401 C LEU A 29 -4.441 -3.644 -5.678 1.00 0.00 C ATOM 402 O LEU A 29 -4.377 -3.267 -6.847 1.00 0.00 O ATOM 403 CB LEU A 29 -6.652 -3.281 -4.571 1.00 0.00 C ATOM 404 CG LEU A 29 -8.073 -3.320 -5.139 1.00 0.00 C ATOM 405 CD1 LEU A 29 -9.002 -4.072 -4.199 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.583 -1.918 -5.407 1.00 0.00 C ATOM 0 H LEU A 29 -5.135 -4.887 -3.203 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.187 -4.853 -5.951 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.707 -3.410 -3.490 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.233 -2.291 -4.753 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.051 -3.853 -6.089 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.008 -4.090 -4.619 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.643 -5.094 -4.073 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -9.022 -3.572 -3.230 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.594 -1.970 -5.810 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.592 -1.350 -4.477 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.930 -1.425 -6.127 1.00 0.00 H new ATOM 418 N SER A 30 -3.438 -3.502 -4.812 1.00 0.00 N ATOM 419 CA SER A 30 -2.184 -2.869 -5.197 1.00 0.00 C ATOM 420 C SER A 30 -1.033 -3.875 -5.178 1.00 0.00 C ATOM 421 O SER A 30 0.013 -3.554 -5.602 1.00 0.00 O ATOM 422 CB SER A 30 -1.871 -1.714 -4.253 1.00 0.00 C ATOM 423 OG SER A 30 -3.007 -0.883 -4.067 1.00 0.00 O ATOM 0 H SER A 30 -3.472 -3.817 -3.842 1.00 0.00 H new ATOM 0 HA SER A 30 -2.294 -2.489 -6.213 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.542 -2.106 -3.291 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.047 -1.124 -4.656 1.00 0.00 H new ATOM 0 HG SER A 30 -3.530 -1.210 -3.306 1.00 0.00 H new ATOM 429 N GLY A 31 -1.301 -5.089 -4.693 1.00 0.00 N ATOM 430 CA GLY A 31 -0.313 -6.097 -4.637 1.00 0.00 C ATOM 431 C GLY A 31 0.861 -5.671 -3.836 1.00 0.00 C ATOM 432 O GLY A 31 1.956 -6.188 -4.039 1.00 0.00 O ATOM 0 H GLY A 31 -2.214 -5.372 -4.336 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.740 -7.002 -4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.008 -6.348 -5.648 1.00 0.00 H new ATOM 436 N CYS A 32 0.671 -4.723 -2.925 1.00 0.00 N ATOM 437 CA CYS A 32 1.766 -4.228 -2.095 1.00 0.00 C ATOM 438 C CYS A 32 1.999 -5.143 -0.900 1.00 0.00 C ATOM 439 O CYS A 32 1.211 -6.057 -0.648 1.00 0.00 O ATOM 440 CB CYS A 32 1.476 -2.814 -1.609 1.00 0.00 C ATOM 441 SG CYS A 32 0.917 -1.663 -2.910 1.00 0.00 S ATOM 0 H CYS A 32 -0.230 -4.281 -2.742 1.00 0.00 H new ATOM 0 HA CYS A 32 2.667 -4.215 -2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.714 -2.860 -0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.377 -2.410 -1.148 1.00 0.00 H new ATOM 446 N LYS A 33 3.070 -4.869 -0.226 1.00 0.00 N ATOM 447 CA LYS A 33 3.419 -5.656 0.914 1.00 0.00 C ATOM 448 C LYS A 33 2.945 -4.956 2.186 1.00 0.00 C ATOM 449 O LYS A 33 3.323 -3.815 2.449 1.00 0.00 O ATOM 450 CB LYS A 33 4.927 -5.889 0.967 1.00 0.00 C ATOM 451 CG LYS A 33 5.309 -7.349 1.167 1.00 0.00 C ATOM 452 CD LYS A 33 5.320 -8.104 -0.109 1.00 0.00 C ATOM 453 CE LYS A 33 3.928 -8.591 -0.488 1.00 0.00 C ATOM 454 NZ LYS A 33 3.968 -9.931 -1.118 1.00 0.00 N ATOM 0 H LYS A 33 3.716 -4.110 -0.443 1.00 0.00 H new ATOM 0 HA LYS A 33 2.929 -6.626 0.835 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.375 -5.528 0.041 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.350 -5.297 1.778 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.295 -7.405 1.629 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.606 -7.816 1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.712 -7.470 -0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.993 -8.957 -0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.300 -8.626 0.402 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.468 -7.880 -1.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.002 -10.229 -1.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.547 -9.892 -1.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.384 -10.615 -0.454 1.00 0.00 H new ATOM 468 N ILE A 34 2.126 -5.644 2.970 1.00 0.00 N ATOM 469 CA ILE A 34 1.607 -5.081 4.211 1.00 0.00 C ATOM 470 C ILE A 34 2.740 -4.614 5.115 1.00 0.00 C ATOM 471 O ILE A 34 3.775 -5.271 5.227 1.00 0.00 O ATOM 472 CB ILE A 34 0.735 -6.106 4.968 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.289 -6.662 4.063 1.00 0.00 C ATOM 474 CG2 ILE A 34 0.131 -5.468 6.212 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.144 -5.585 3.439 1.00 0.00 C ATOM 0 H ILE A 34 1.806 -6.592 2.770 1.00 0.00 H new ATOM 0 HA ILE A 34 0.990 -4.224 3.942 1.00 0.00 H new ATOM 0 HB ILE A 34 1.354 -6.937 5.306 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.198 -7.238 3.276 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.925 -7.353 4.617 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.481 -6.202 6.736 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.930 -5.126 6.870 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.488 -4.619 5.922 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.883 -6.043 2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.654 -5.025 4.223 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.513 -4.909 2.862 1.00 0.00 H new ATOM 487 N ILE A 35 2.542 -3.471 5.750 1.00 0.00 N ATOM 488 CA ILE A 35 3.553 -2.903 6.636 1.00 0.00 C ATOM 489 C ILE A 35 3.342 -3.340 8.087 1.00 0.00 C ATOM 490 O ILE A 35 2.214 -3.611 8.511 1.00 0.00 O ATOM 491 CB ILE A 35 3.546 -1.393 6.566 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.811 -0.845 7.211 1.00 0.00 C ATOM 493 CG2 ILE A 35 2.304 -0.832 7.226 1.00 0.00 C ATOM 494 CD1 ILE A 35 6.077 -1.195 6.459 1.00 0.00 C ATOM 0 H ILE A 35 1.691 -2.915 5.671 1.00 0.00 H new ATOM 0 HA ILE A 35 4.518 -3.277 6.295 1.00 0.00 H new ATOM 0 HB ILE A 35 3.528 -1.083 5.521 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.730 0.240 7.284 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.885 -1.229 8.228 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.319 0.256 7.164 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.418 -1.212 6.717 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.279 -1.136 8.273 1.00 0.00 H new ATOM 0 HD11 ILE A 35 6.937 -0.771 6.977 1.00 0.00 H new ATOM 0 HD12 ILE A 35 6.182 -2.279 6.408 1.00 0.00 H new ATOM 0 HD13 ILE A 35 6.025 -0.788 5.449 1.00 0.00 H new ATOM 506 N SER A 36 4.433 -3.383 8.838 1.00 0.00 N ATOM 507 CA SER A 36 4.387 -3.766 10.248 1.00 0.00 C ATOM 508 C SER A 36 5.075 -2.727 11.093 1.00 0.00 C ATOM 509 O SER A 36 5.792 -3.041 12.041 1.00 0.00 O ATOM 510 CB SER A 36 5.054 -5.124 10.455 1.00 0.00 C ATOM 511 OG SER A 36 4.131 -6.185 10.284 1.00 0.00 O ATOM 0 H SER A 36 5.367 -3.157 8.495 1.00 0.00 H new ATOM 0 HA SER A 36 3.342 -3.837 10.550 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.877 -5.238 9.749 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.484 -5.171 11.456 1.00 0.00 H new ATOM 0 HG SER A 36 4.588 -7.041 10.421 1.00 0.00 H new ATOM 517 N ALA A 37 4.853 -1.480 10.735 1.00 0.00 N ATOM 518 CA ALA A 37 5.454 -0.362 11.443 1.00 0.00 C ATOM 519 C ALA A 37 5.000 0.919 10.830 1.00 0.00 C ATOM 520 O ALA A 37 3.944 0.981 10.202 1.00 0.00 O ATOM 521 CB ALA A 37 6.974 -0.480 11.421 1.00 0.00 C ATOM 0 H ALA A 37 4.257 -1.211 9.952 1.00 0.00 H new ATOM 0 HA ALA A 37 5.136 -0.376 12.485 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.412 0.363 11.955 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.274 -1.410 11.904 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.324 -0.478 10.389 1.00 0.00 H new ATOM 527 N SER A 38 5.799 1.968 11.012 1.00 0.00 N ATOM 528 CA SER A 38 5.456 3.275 10.470 1.00 0.00 C ATOM 529 C SER A 38 6.654 3.906 9.750 1.00 0.00 C ATOM 530 O SER A 38 6.711 5.123 9.585 1.00 0.00 O ATOM 531 CB SER A 38 4.969 4.203 11.583 1.00 0.00 C ATOM 532 OG SER A 38 3.597 3.977 11.864 1.00 0.00 O ATOM 0 H SER A 38 6.680 1.937 11.526 1.00 0.00 H new ATOM 0 HA SER A 38 4.654 3.136 9.745 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.561 4.040 12.484 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.118 5.242 11.288 1.00 0.00 H new ATOM 0 HG SER A 38 3.306 4.580 12.580 1.00 0.00 H new ATOM 538 N THR A 39 7.605 3.078 9.329 1.00 0.00 N ATOM 539 CA THR A 39 8.792 3.579 8.636 1.00 0.00 C ATOM 540 C THR A 39 9.122 2.749 7.397 1.00 0.00 C ATOM 541 O THR A 39 9.880 3.185 6.531 1.00 0.00 O ATOM 542 CB THR A 39 9.990 3.599 9.581 1.00 0.00 C ATOM 543 OG1 THR A 39 9.667 4.262 10.789 1.00 0.00 O ATOM 544 CG2 THR A 39 11.209 4.279 8.995 1.00 0.00 C ATOM 0 H THR A 39 7.580 2.066 9.453 1.00 0.00 H new ATOM 0 HA THR A 39 8.571 4.595 8.308 1.00 0.00 H new ATOM 0 HB THR A 39 10.231 2.551 9.758 1.00 0.00 H new ATOM 0 HG1 THR A 39 10.448 4.262 11.381 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.022 4.257 9.721 1.00 0.00 H new ATOM 0 HG22 THR A 39 11.517 3.757 8.089 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.967 5.314 8.753 1.00 0.00 H new ATOM 552 N CYS A 40 8.547 1.553 7.311 1.00 0.00 N ATOM 553 CA CYS A 40 8.770 0.658 6.185 1.00 0.00 C ATOM 554 C CYS A 40 10.261 0.458 5.914 1.00 0.00 C ATOM 555 O CYS A 40 10.941 1.362 5.440 1.00 0.00 O ATOM 556 CB CYS A 40 8.080 1.209 4.936 1.00 0.00 C ATOM 557 SG CYS A 40 8.277 0.175 3.449 1.00 0.00 S ATOM 0 H CYS A 40 7.915 1.180 8.019 1.00 0.00 H new ATOM 0 HA CYS A 40 8.343 -0.313 6.438 1.00 0.00 H new ATOM 0 HB2 CYS A 40 7.016 1.325 5.145 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.474 2.204 4.727 1.00 0.00 H new ATOM 562 N PRO A 41 10.800 -0.704 6.211 1.00 0.00 N ATOM 563 CA PRO A 41 12.215 -1.015 5.992 1.00 0.00 C ATOM 564 C PRO A 41 12.634 -0.819 4.540 1.00 0.00 C ATOM 565 O PRO A 41 11.977 -0.091 3.790 1.00 0.00 O ATOM 566 CB PRO A 41 12.340 -2.473 6.406 1.00 0.00 C ATOM 567 CG PRO A 41 10.947 -2.991 6.425 1.00 0.00 C ATOM 568 CD PRO A 41 10.073 -1.838 6.776 1.00 0.00 C ATOM 0 HA PRO A 41 12.867 -0.353 6.561 1.00 0.00 H new ATOM 0 HB2 PRO A 41 12.958 -3.031 5.703 1.00 0.00 H new ATOM 0 HB3 PRO A 41 12.809 -2.566 7.386 1.00 0.00 H new ATOM 0 HG2 PRO A 41 10.673 -3.404 5.454 1.00 0.00 H new ATOM 0 HG3 PRO A 41 10.841 -3.794 7.154 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.077 -1.937 6.343 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.944 -1.740 7.854 1.00 0.00 H new ATOM 576 N SER A 42 13.712 -1.473 4.135 1.00 0.00 N ATOM 577 CA SER A 42 14.211 -1.372 2.769 1.00 0.00 C ATOM 578 C SER A 42 13.423 -2.263 1.830 1.00 0.00 C ATOM 579 O SER A 42 13.992 -2.921 0.975 1.00 0.00 O ATOM 580 CB SER A 42 15.696 -1.728 2.716 1.00 0.00 C ATOM 581 OG SER A 42 16.321 -1.158 1.578 1.00 0.00 O ATOM 0 H SER A 42 14.263 -2.085 4.737 1.00 0.00 H new ATOM 0 HA SER A 42 14.084 -0.340 2.441 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.190 -1.374 3.621 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.812 -2.812 2.693 1.00 0.00 H new ATOM 0 HG SER A 42 15.870 -1.470 0.766 1.00 0.00 H new ATOM 587 N ASP A 43 12.099 -2.269 2.002 1.00 0.00 N ATOM 588 CA ASP A 43 11.229 -3.066 1.187 1.00 0.00 C ATOM 589 C ASP A 43 10.465 -2.199 0.199 1.00 0.00 C ATOM 590 O ASP A 43 9.251 -2.339 0.046 1.00 0.00 O ATOM 591 CB ASP A 43 10.252 -3.854 2.058 1.00 0.00 C ATOM 592 CG ASP A 43 9.468 -2.963 2.997 1.00 0.00 C ATOM 593 OD1 ASP A 43 10.075 -2.076 3.606 1.00 0.00 O ATOM 594 OD2 ASP A 43 8.238 -3.160 3.117 1.00 0.00 O ATOM 0 H ASP A 43 11.618 -1.718 2.712 1.00 0.00 H new ATOM 0 HA ASP A 43 11.845 -3.768 0.625 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.560 -4.402 1.418 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.803 -4.594 2.639 1.00 0.00 H new ATOM 599 N TYR A 44 11.183 -1.315 -0.395 1.00 0.00 N ATOM 600 CA TYR A 44 10.590 -0.419 -1.356 1.00 0.00 C ATOM 601 C TYR A 44 9.315 0.183 -0.814 1.00 0.00 C ATOM 602 O TYR A 44 8.213 -0.293 -1.017 1.00 0.00 O ATOM 603 CB TYR A 44 10.296 -1.126 -2.674 1.00 0.00 C ATOM 604 CG TYR A 44 9.922 -2.557 -2.524 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.904 -3.538 -2.453 1.00 0.00 C ATOM 606 CD2 TYR A 44 8.592 -2.949 -2.448 1.00 0.00 C ATOM 607 CE1 TYR A 44 10.565 -4.870 -2.319 1.00 0.00 C ATOM 608 CE2 TYR A 44 8.245 -4.282 -2.314 1.00 0.00 C ATOM 609 CZ TYR A 44 9.241 -5.236 -2.247 1.00 0.00 C ATOM 610 OH TYR A 44 8.894 -6.568 -2.112 1.00 0.00 O ATOM 0 H TYR A 44 12.183 -1.182 -0.242 1.00 0.00 H new ATOM 0 HA TYR A 44 11.313 0.375 -1.542 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.487 -0.601 -3.183 1.00 0.00 H new ATOM 0 HB3 TYR A 44 11.175 -1.056 -3.315 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.945 -3.255 -2.503 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.815 -2.201 -2.494 1.00 0.00 H new ATOM 0 HE1 TYR A 44 11.338 -5.623 -2.271 1.00 0.00 H new ATOM 0 HE2 TYR A 44 7.206 -4.573 -2.262 1.00 0.00 H new ATOM 0 HH TYR A 44 7.918 -6.650 -2.075 1.00 0.00 H new ATOM 620 N PRO A 45 9.449 1.323 -0.119 1.00 0.00 N ATOM 621 CA PRO A 45 8.305 2.045 0.375 1.00 0.00 C ATOM 622 C PRO A 45 7.548 2.856 -0.584 1.00 0.00 C ATOM 623 O PRO A 45 7.398 4.072 -0.450 1.00 0.00 O ATOM 624 CB PRO A 45 8.958 2.971 1.402 1.00 0.00 C ATOM 625 CG PRO A 45 10.307 3.253 0.835 1.00 0.00 C ATOM 626 CD PRO A 45 10.726 2.006 0.095 1.00 0.00 C ATOM 0 HA PRO A 45 7.550 1.341 0.724 1.00 0.00 H new ATOM 0 HB2 PRO A 45 8.382 3.887 1.535 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.029 2.494 2.380 1.00 0.00 H new ATOM 0 HG2 PRO A 45 10.275 4.111 0.163 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.018 3.493 1.625 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.224 2.240 -0.846 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.418 1.400 0.680 1.00 0.00 H new ATOM 634 N LYS A 46 7.076 2.186 -1.630 1.00 0.00 N ATOM 635 CA LYS A 46 6.338 2.856 -2.695 1.00 0.00 C ATOM 636 C LYS A 46 4.930 2.286 -2.823 1.00 0.00 C ATOM 637 O LYS A 46 4.376 2.324 -3.942 1.00 0.00 O ATOM 638 CB LYS A 46 7.088 2.721 -4.021 1.00 0.00 C ATOM 639 CG LYS A 46 7.579 4.046 -4.582 1.00 0.00 C ATOM 640 CD LYS A 46 8.997 3.943 -5.117 1.00 0.00 C ATOM 641 CE LYS A 46 9.013 3.770 -6.625 1.00 0.00 C ATOM 642 NZ LYS A 46 10.298 4.220 -7.226 1.00 0.00 N ATOM 643 OXT LYS A 46 4.391 1.806 -1.798 1.00 0.00 O ATOM 0 H LYS A 46 7.191 1.181 -1.763 1.00 0.00 H new ATOM 0 HA LYS A 46 6.255 3.913 -2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.941 2.058 -3.880 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.433 2.247 -4.752 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.912 4.372 -5.380 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.539 4.807 -3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.555 4.840 -4.847 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.503 3.099 -4.648 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.846 2.721 -6.871 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.191 4.335 -7.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.266 4.084 -8.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.446 5.227 -7.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.081 3.663 -6.828 1.00 0.00 H new TER 657 LYS A 46