USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 175:sc= 0.0265 USER MOD Set 1.2: A 13 TYR OH : rot 90:sc= 0.275 USER MOD Set 2.1: A 6 ASN : amide:sc= -1.76 K(o=-0.63,f=-8.8!) USER MOD Set 2.2: A 8 THR OG1 : rot 97:sc= 1.13 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 1.14 USER MOD Set 3.2: A 46 LYS NZ :NH3+ 141:sc= 1.14 (180deg=-0.0288) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -2.35! C(o=-2.4!,f=-3.6!) USER MOD Single : A 15 THR OG1 : rot 77:sc= 0.523 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.119 K(o=-0.12,f=-1.3!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 118:sc= 0.259 USER MOD Single : A 33 LYS NZ :NH3+ -174:sc= -1.76 (180deg=-1.9!) 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= -0.092 USER MOD Single : A 42 SER OG : rot 73:sc= 0.138 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 2.381 1.852 4.109 1.00 0.00 N ATOM 26 CA SER A 2 2.570 0.545 3.515 1.00 0.00 C ATOM 27 C SER A 2 3.689 0.574 2.475 1.00 0.00 C ATOM 28 O SER A 2 3.896 1.578 1.806 1.00 0.00 O ATOM 29 CB SER A 2 1.270 0.087 2.866 1.00 0.00 C ATOM 30 OG SER A 2 0.505 -0.631 3.778 1.00 0.00 O ATOM 0 HA SER A 2 2.854 -0.155 4.301 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.709 0.951 2.510 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.488 -0.532 1.996 1.00 0.00 H new ATOM 0 HG SER A 2 -0.361 -0.852 3.376 1.00 0.00 H new ATOM 36 N CYS A 3 4.407 -0.463 2.352 1.00 0.00 N ATOM 37 CA CYS A 3 5.504 -0.557 1.397 1.00 0.00 C ATOM 38 C CYS A 3 4.974 -0.894 0.035 1.00 0.00 C ATOM 39 O CYS A 3 4.616 -2.039 -0.197 1.00 0.00 O ATOM 40 CB CYS A 3 6.509 -1.622 1.847 1.00 0.00 C ATOM 41 SG CYS A 3 8.114 -0.941 2.394 1.00 0.00 S ATOM 0 H CYS A 3 4.273 -1.307 2.909 1.00 0.00 H new ATOM 0 HA CYS A 3 6.011 0.407 1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.073 -2.198 2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.681 -2.316 1.024 1.00 0.00 H new ATOM 46 N CYS A 4 4.937 0.060 -0.780 1.00 0.00 N ATOM 47 CA CYS A 4 4.453 -0.077 -2.148 1.00 0.00 C ATOM 48 C CYS A 4 5.614 -0.110 -3.139 1.00 0.00 C ATOM 49 O CYS A 4 6.697 0.321 -2.854 1.00 0.00 O ATOM 50 CB CYS A 4 3.485 0.973 -2.520 1.00 0.00 C ATOM 51 SG CYS A 4 1.788 0.725 -1.899 1.00 0.00 S ATOM 0 H CYS A 4 5.243 1.005 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 4 3.923 -1.028 -2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.853 1.930 -2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.450 1.043 -3.607 1.00 0.00 H new ATOM 56 N PRO A 5 5.398 -0.690 -4.325 1.00 0.00 N ATOM 57 CA PRO A 5 6.433 -0.786 -5.363 1.00 0.00 C ATOM 58 C PRO A 5 6.780 0.492 -5.962 1.00 0.00 C ATOM 59 O PRO A 5 7.952 0.841 -6.084 1.00 0.00 O ATOM 60 CB PRO A 5 5.797 -1.691 -6.419 1.00 0.00 C ATOM 61 CG PRO A 5 4.330 -1.536 -6.222 1.00 0.00 C ATOM 62 CD PRO A 5 4.127 -1.316 -4.749 1.00 0.00 C ATOM 0 HA PRO A 5 7.367 -1.160 -4.943 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.094 -1.394 -7.425 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.106 -2.728 -6.288 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.946 -0.694 -6.798 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.796 -2.424 -6.561 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.273 -0.668 -4.552 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.944 -2.253 -4.223 1.00 0.00 H new ATOM 70 N ASN A 6 5.754 1.252 -6.344 1.00 0.00 N ATOM 71 CA ASN A 6 5.958 2.569 -6.929 1.00 0.00 C ATOM 72 C ASN A 6 4.700 3.428 -6.807 1.00 0.00 C ATOM 73 O ASN A 6 3.645 2.945 -6.396 1.00 0.00 O ATOM 74 CB ASN A 6 6.369 2.440 -8.398 1.00 0.00 C ATOM 75 CG ASN A 6 5.258 1.885 -9.270 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.729 2.586 -10.138 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.902 0.624 -9.056 1.00 0.00 N ATOM 0 H ASN A 6 4.776 0.975 -6.257 1.00 0.00 H new ATOM 0 HA ASN A 6 6.759 3.061 -6.378 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.667 3.418 -8.775 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.242 1.791 -8.471 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.165 0.199 -9.619 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.365 0.080 -8.328 1.00 0.00 H new ATOM 84 N THR A 7 4.831 4.702 -7.167 1.00 0.00 N ATOM 85 CA THR A 7 3.707 5.644 -7.097 1.00 0.00 C ATOM 86 C THR A 7 2.445 5.069 -7.737 1.00 0.00 C ATOM 87 O THR A 7 1.335 5.447 -7.377 1.00 0.00 O ATOM 88 CB THR A 7 4.083 6.960 -7.773 1.00 0.00 C ATOM 89 OG1 THR A 7 5.484 7.167 -7.729 1.00 0.00 O ATOM 90 CG2 THR A 7 3.420 8.167 -7.151 1.00 0.00 C ATOM 0 H THR A 7 5.701 5.110 -7.510 1.00 0.00 H new ATOM 0 HA THR A 7 3.492 5.825 -6.044 1.00 0.00 H new ATOM 0 HB THR A 7 3.731 6.864 -8.800 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.703 8.015 -8.169 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.732 9.067 -7.681 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.337 8.063 -7.219 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.712 8.243 -6.104 1.00 0.00 H new ATOM 98 N THR A 8 2.631 4.158 -8.676 1.00 0.00 N ATOM 99 CA THR A 8 1.505 3.533 -9.359 1.00 0.00 C ATOM 100 C THR A 8 0.666 2.737 -8.375 1.00 0.00 C ATOM 101 O THR A 8 -0.479 2.816 -8.384 1.00 0.00 O ATOM 102 CB THR A 8 2.003 2.622 -10.488 1.00 0.00 C ATOM 103 OG1 THR A 8 2.764 3.357 -11.424 1.00 0.00 O ATOM 104 CG2 THR A 8 0.879 1.945 -11.245 1.00 0.00 C ATOM 0 H THR A 8 3.547 3.833 -8.984 1.00 0.00 H new ATOM 0 HA THR A 8 0.885 4.318 -9.792 1.00 0.00 H new ATOM 0 HB THR A 8 2.608 1.858 -10.000 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.718 3.252 -11.225 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.297 1.315 -12.030 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.296 1.331 -10.558 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.234 2.702 -11.692 1.00 0.00 H new ATOM 112 N GLY A 9 1.339 1.977 -7.519 1.00 0.00 N ATOM 113 CA GLY A 9 0.638 1.184 -6.528 1.00 0.00 C ATOM 114 C GLY A 9 -0.158 2.035 -5.639 1.00 0.00 C ATOM 115 O GLY A 9 -1.284 1.661 -5.326 1.00 0.00 O ATOM 0 H GLY A 9 2.355 1.896 -7.494 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.012 0.465 -7.026 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.356 0.611 -5.941 1.00 0.00 H new ATOM 119 N ARG A 10 0.276 3.199 -5.254 1.00 0.00 N ATOM 120 CA ARG A 10 -0.394 4.113 -4.419 1.00 0.00 C ATOM 121 C ARG A 10 -1.709 4.473 -5.085 1.00 0.00 C ATOM 122 O ARG A 10 -2.694 4.795 -4.421 1.00 0.00 O ATOM 123 CB ARG A 10 0.341 5.392 -4.152 1.00 0.00 C ATOM 124 CG ARG A 10 -0.301 6.402 -3.280 1.00 0.00 C ATOM 125 CD ARG A 10 -0.166 6.057 -1.804 1.00 0.00 C ATOM 126 NE ARG A 10 1.156 5.963 -1.395 1.00 0.00 N ATOM 127 CZ ARG A 10 1.919 7.027 -1.136 1.00 0.00 C ATOM 128 NH1 ARG A 10 1.427 8.252 -1.241 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.181 6.854 -0.764 1.00 0.00 N ATOM 0 H ARG A 10 1.187 3.549 -5.550 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.506 3.615 -3.456 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.304 5.136 -3.711 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.546 5.864 -5.113 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.148 7.378 -3.466 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.357 6.483 -3.537 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.673 6.817 -1.210 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.671 5.111 -1.609 1.00 0.00 H new ATOM 0 HE ARG A 10 1.565 5.035 -1.287 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.456 8.389 -1.522 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.019 9.058 -1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.563 5.912 -0.677 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.769 7.663 -0.565 1.00 0.00 H new ATOM 143 N ASN A 11 -1.724 4.382 -6.414 1.00 0.00 N ATOM 144 CA ASN A 11 -2.929 4.678 -7.181 1.00 0.00 C ATOM 145 C ASN A 11 -3.989 3.622 -6.900 1.00 0.00 C ATOM 146 O ASN A 11 -5.119 3.947 -6.543 1.00 0.00 O ATOM 147 CB ASN A 11 -2.615 4.721 -8.675 1.00 0.00 C ATOM 148 CG ASN A 11 -3.372 5.814 -9.398 1.00 0.00 C ATOM 149 OD1 ASN A 11 -4.519 5.637 -9.799 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.728 6.967 -9.564 1.00 0.00 N ATOM 0 H ASN A 11 -0.920 4.107 -6.978 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.306 5.655 -6.880 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.545 4.873 -8.813 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.860 3.758 -9.122 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.187 7.744 -10.039 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.775 7.074 -9.216 1.00 0.00 H new ATOM 157 N ILE A 12 -3.603 2.363 -7.044 1.00 0.00 N ATOM 158 CA ILE A 12 -4.507 1.256 -6.783 1.00 0.00 C ATOM 159 C ILE A 12 -4.966 1.283 -5.334 1.00 0.00 C ATOM 160 O ILE A 12 -6.157 1.165 -5.040 1.00 0.00 O ATOM 161 CB ILE A 12 -3.839 -0.024 -7.067 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.201 -0.019 -8.460 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.848 -1.148 -6.943 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.827 -0.641 -8.500 1.00 0.00 C ATOM 0 H ILE A 12 -2.668 2.084 -7.341 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.375 1.357 -7.434 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.037 -0.174 -6.344 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.853 -0.554 -9.150 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.135 1.009 -8.816 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.360 -2.100 -7.152 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.254 -1.163 -5.931 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.657 -0.991 -7.656 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.439 -0.601 -9.518 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.160 -0.092 -7.836 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.888 -1.680 -8.175 1.00 0.00 H new ATOM 176 N TYR A 13 -4.013 1.467 -4.431 1.00 0.00 N ATOM 177 CA TYR A 13 -4.310 1.543 -3.005 1.00 0.00 C ATOM 178 C TYR A 13 -5.339 2.632 -2.748 1.00 0.00 C ATOM 179 O TYR A 13 -6.241 2.465 -1.925 1.00 0.00 O ATOM 180 CB TYR A 13 -3.026 1.835 -2.229 1.00 0.00 C ATOM 181 CG TYR A 13 -2.835 0.950 -1.010 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.414 1.277 0.161 1.00 0.00 C ATOM 183 CD2 TYR A 13 -2.061 -0.119 -1.084 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.241 0.476 1.235 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.889 -0.929 0.000 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.478 -0.587 1.138 1.00 0.00 C ATOM 187 OH TYR A 13 -2.298 -1.385 2.238 1.00 0.00 O ATOM 0 H TYR A 13 -3.024 1.567 -4.660 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.719 0.590 -2.670 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.173 1.709 -2.895 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.032 2.878 -1.912 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.012 2.173 0.241 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.560 -0.353 -2.012 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.729 0.710 2.170 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.289 -1.825 -0.067 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.992 -2.077 2.257 1.00 0.00 H new ATOM 197 N ASN A 14 -5.189 3.740 -3.459 1.00 0.00 N ATOM 198 CA ASN A 14 -6.104 4.860 -3.316 1.00 0.00 C ATOM 199 C ASN A 14 -7.469 4.534 -3.903 1.00 0.00 C ATOM 200 O ASN A 14 -8.495 4.764 -3.268 1.00 0.00 O ATOM 201 CB ASN A 14 -5.523 6.109 -3.986 1.00 0.00 C ATOM 202 CG ASN A 14 -5.131 7.179 -2.986 1.00 0.00 C ATOM 203 OD1 ASN A 14 -5.957 7.983 -2.572 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.864 7.186 -2.600 1.00 0.00 N ATOM 0 H ASN A 14 -4.443 3.886 -4.139 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.233 5.056 -2.252 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.649 5.828 -4.573 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.256 6.518 -4.681 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.539 7.882 -1.929 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.213 6.495 -2.974 1.00 0.00 H new ATOM 211 N THR A 15 -7.478 3.986 -5.119 1.00 0.00 N ATOM 212 CA THR A 15 -8.734 3.620 -5.767 1.00 0.00 C ATOM 213 C THR A 15 -9.528 2.675 -4.874 1.00 0.00 C ATOM 214 O THR A 15 -10.761 2.705 -4.858 1.00 0.00 O ATOM 215 CB THR A 15 -8.459 2.957 -7.118 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.269 3.458 -7.693 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.578 3.170 -8.120 1.00 0.00 C ATOM 0 H THR A 15 -6.641 3.789 -5.667 1.00 0.00 H new ATOM 0 HA THR A 15 -9.319 4.525 -5.933 1.00 0.00 H new ATOM 0 HB THR A 15 -8.372 1.891 -6.907 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.495 3.049 -7.252 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.325 2.676 -9.058 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.503 2.749 -7.727 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.711 4.238 -8.296 1.00 0.00 H new ATOM 225 N CYS A 16 -8.814 1.848 -4.123 1.00 0.00 N ATOM 226 CA CYS A 16 -9.427 0.898 -3.219 1.00 0.00 C ATOM 227 C CYS A 16 -9.857 1.594 -1.930 1.00 0.00 C ATOM 228 O CYS A 16 -11.036 1.602 -1.581 1.00 0.00 O ATOM 229 CB CYS A 16 -8.450 -0.165 -2.928 1.00 0.00 C ATOM 230 SG CYS A 16 -8.384 -0.732 -1.190 1.00 0.00 S ATOM 0 H CYS A 16 -7.794 1.820 -4.127 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.316 0.467 -3.680 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.675 -1.023 -3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.460 0.190 -3.212 1.00 0.00 H new ATOM 235 N ARG A 17 -8.892 2.177 -1.231 1.00 0.00 N ATOM 236 CA ARG A 17 -9.170 2.881 0.000 1.00 0.00 C ATOM 237 C ARG A 17 -10.313 3.873 -0.153 1.00 0.00 C ATOM 238 O ARG A 17 -11.282 3.862 0.531 1.00 0.00 O ATOM 239 CB ARG A 17 -7.922 3.604 0.412 1.00 0.00 C ATOM 240 CG ARG A 17 -7.248 2.935 1.608 1.00 0.00 C ATOM 241 CD ARG A 17 -7.444 3.736 2.883 1.00 0.00 C ATOM 242 NE ARG A 17 -8.836 4.132 3.073 1.00 0.00 N ATOM 243 CZ ARG A 17 -9.238 5.017 3.982 1.00 0.00 C ATOM 244 NH1 ARG A 17 -8.365 5.599 4.785 1.00 0.00 N ATOM 245 NH2 ARG A 17 -10.530 5.314 4.089 1.00 0.00 N ATOM 0 H ARG A 17 -7.909 2.172 -1.502 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.475 2.158 0.757 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.226 3.635 -0.427 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.166 4.636 0.663 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.655 1.933 1.742 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.182 2.822 1.409 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.116 3.143 3.737 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.815 4.626 2.852 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.542 3.705 2.474 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.373 5.371 4.711 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.683 6.276 5.479 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.209 4.864 3.475 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.842 5.992 4.785 1.00 0.00 H new ATOM 259 N PHE A 18 -10.205 4.723 -1.163 1.00 0.00 N ATOM 260 CA PHE A 18 -11.229 5.709 -1.446 1.00 0.00 C ATOM 261 C PHE A 18 -12.441 5.039 -2.069 1.00 0.00 C ATOM 262 O PHE A 18 -13.532 5.611 -2.116 1.00 0.00 O ATOM 263 CB PHE A 18 -10.683 6.797 -2.374 1.00 0.00 C ATOM 264 CG PHE A 18 -9.716 7.726 -1.707 1.00 0.00 C ATOM 265 CD1 PHE A 18 -8.582 7.232 -1.083 1.00 0.00 C ATOM 266 CD2 PHE A 18 -9.943 9.093 -1.697 1.00 0.00 C ATOM 267 CE1 PHE A 18 -7.689 8.078 -0.468 1.00 0.00 C ATOM 268 CE2 PHE A 18 -9.051 9.950 -1.083 1.00 0.00 C ATOM 269 CZ PHE A 18 -7.922 9.442 -0.467 1.00 0.00 C ATOM 0 H PHE A 18 -9.411 4.747 -1.803 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.531 6.177 -0.509 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.192 6.324 -3.224 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -11.517 7.377 -2.770 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.397 6.168 -1.079 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.826 9.492 -2.174 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.808 7.679 0.013 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.235 11.014 -1.084 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.223 10.109 0.015 1.00 0.00 H new ATOM 279 N GLY A 19 -12.249 3.810 -2.541 1.00 0.00 N ATOM 280 CA GLY A 19 -13.335 3.077 -3.146 1.00 0.00 C ATOM 281 C GLY A 19 -14.212 2.408 -2.111 1.00 0.00 C ATOM 282 O GLY A 19 -15.384 2.136 -2.361 1.00 0.00 O ATOM 0 H GLY A 19 -11.359 3.313 -2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.939 3.755 -3.749 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.932 2.323 -3.822 1.00 0.00 H new ATOM 286 N GLY A 20 -13.638 2.148 -0.937 1.00 0.00 N ATOM 287 CA GLY A 20 -14.381 1.513 0.093 1.00 0.00 C ATOM 288 C GLY A 20 -13.812 0.218 0.436 1.00 0.00 C ATOM 289 O GLY A 20 -14.558 -0.690 0.711 1.00 0.00 O ATOM 0 H GLY A 20 -12.672 2.373 -0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.399 2.150 0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -15.415 1.385 -0.228 1.00 0.00 H new ATOM 293 N GLY A 21 -12.482 0.109 0.444 1.00 0.00 N ATOM 294 CA GLY A 21 -11.853 -1.110 0.790 1.00 0.00 C ATOM 295 C GLY A 21 -11.245 -1.095 2.179 1.00 0.00 C ATOM 296 O GLY A 21 -11.760 -0.437 3.079 1.00 0.00 O ATOM 0 H GLY A 21 -11.842 0.868 0.210 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.582 -1.918 0.728 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -11.073 -1.328 0.061 1.00 0.00 H new ATOM 300 N SER A 22 -10.143 -1.826 2.342 1.00 0.00 N ATOM 301 CA SER A 22 -9.456 -1.911 3.618 1.00 0.00 C ATOM 302 C SER A 22 -7.944 -1.809 3.406 1.00 0.00 C ATOM 303 O SER A 22 -7.497 -1.151 2.473 1.00 0.00 O ATOM 304 CB SER A 22 -9.823 -3.213 4.332 1.00 0.00 C ATOM 305 OG SER A 22 -9.919 -3.021 5.735 1.00 0.00 O ATOM 0 H SER A 22 -9.709 -2.370 1.596 1.00 0.00 H new ATOM 0 HA SER A 22 -9.771 -1.080 4.249 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.772 -3.586 3.948 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.072 -3.973 4.117 1.00 0.00 H new ATOM 0 HG SER A 22 -10.156 -3.869 6.166 1.00 0.00 H new ATOM 311 N ARG A 23 -7.168 -2.464 4.263 1.00 0.00 N ATOM 312 CA ARG A 23 -5.724 -2.443 4.144 1.00 0.00 C ATOM 313 C ARG A 23 -5.220 -3.700 3.451 1.00 0.00 C ATOM 314 O ARG A 23 -4.440 -3.623 2.501 1.00 0.00 O ATOM 315 CB ARG A 23 -5.074 -2.303 5.518 1.00 0.00 C ATOM 316 CG ARG A 23 -5.385 -0.984 6.209 1.00 0.00 C ATOM 317 CD ARG A 23 -5.195 0.149 5.263 1.00 0.00 C ATOM 318 NE ARG A 23 -6.374 0.335 4.424 1.00 0.00 N ATOM 319 CZ ARG A 23 -7.492 0.897 4.856 1.00 0.00 C ATOM 320 NH1 ARG A 23 -7.597 1.308 6.111 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.520 1.044 4.033 1.00 0.00 N ATOM 0 H ARG A 23 -7.520 -3.015 5.046 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.448 -1.580 3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.407 -3.124 6.153 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.994 -2.401 5.411 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.411 -0.991 6.578 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.736 -0.857 7.075 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.994 1.063 5.821 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.324 -0.039 4.635 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.335 0.016 3.456 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.813 1.192 6.753 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.462 1.740 6.435 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.450 0.724 3.067 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.382 1.477 4.365 1.00 0.00 H new ATOM 335 N GLN A 24 -5.671 -4.849 3.917 1.00 0.00 N ATOM 336 CA GLN A 24 -5.273 -6.109 3.324 1.00 0.00 C ATOM 337 C GLN A 24 -5.789 -6.198 1.892 1.00 0.00 C ATOM 338 O GLN A 24 -5.066 -6.593 0.980 1.00 0.00 O ATOM 339 CB GLN A 24 -5.794 -7.288 4.147 1.00 0.00 C ATOM 340 CG GLN A 24 -4.702 -8.027 4.915 1.00 0.00 C ATOM 341 CD GLN A 24 -5.001 -9.502 5.081 1.00 0.00 C ATOM 342 OE1 GLN A 24 -5.568 -10.134 4.191 1.00 0.00 O ATOM 343 NE2 GLN A 24 -4.619 -10.062 6.221 1.00 0.00 N ATOM 0 H GLN A 24 -6.313 -4.935 4.705 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.184 -6.155 3.314 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.541 -6.925 4.853 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.298 -7.990 3.482 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.753 -7.909 4.392 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.583 -7.572 5.898 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.151 -9.501 6.933 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.793 -11.054 6.386 1.00 0.00 H new ATOM 352 N VAL A 25 -7.050 -5.804 1.711 1.00 0.00 N ATOM 353 CA VAL A 25 -7.656 -5.816 0.399 1.00 0.00 C ATOM 354 C VAL A 25 -6.920 -4.859 -0.440 1.00 0.00 C ATOM 355 O VAL A 25 -6.623 -5.184 -1.591 1.00 0.00 O ATOM 356 CB VAL A 25 -9.143 -5.426 0.454 1.00 0.00 C ATOM 357 CG1 VAL A 25 -9.804 -5.650 -0.810 1.00 0.00 C ATOM 358 CG2 VAL A 25 -9.858 -6.214 1.542 1.00 0.00 C ATOM 0 H VAL A 25 -7.661 -5.476 2.459 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.604 -6.824 -0.013 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.188 -4.361 0.680 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.852 -5.362 -0.729 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.322 -5.052 -1.584 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.737 -6.706 -1.073 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.909 -5.927 1.568 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.778 -7.280 1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.399 -6.000 2.507 1.00 0.00 H new ATOM 368 N CYS A 26 -6.604 -3.677 0.059 1.00 0.00 N ATOM 369 CA CYS A 26 -5.874 -2.685 -0.676 1.00 0.00 C ATOM 370 C CYS A 26 -4.499 -3.233 -1.026 1.00 0.00 C ATOM 371 O CYS A 26 -4.023 -3.085 -2.150 1.00 0.00 O ATOM 372 CB CYS A 26 -5.723 -1.399 0.110 1.00 0.00 C ATOM 373 SG CYS A 26 -6.633 0.017 -0.511 1.00 0.00 S ATOM 0 H CYS A 26 -6.856 -3.384 1.003 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.434 -2.455 -1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.038 -1.586 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.665 -1.139 0.143 1.00 0.00 H new ATOM 378 N ALA A 27 -3.871 -3.884 -0.054 1.00 0.00 N ATOM 379 CA ALA A 27 -2.552 -4.465 -0.251 1.00 0.00 C ATOM 380 C ALA A 27 -2.573 -5.475 -1.388 1.00 0.00 C ATOM 381 O ALA A 27 -1.668 -5.524 -2.212 1.00 0.00 O ATOM 382 CB ALA A 27 -2.055 -5.114 0.949 1.00 0.00 C ATOM 0 H ALA A 27 -4.257 -4.022 0.880 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.883 -3.641 -0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.068 -5.533 0.754 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.987 -4.384 1.756 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.737 -5.913 1.240 1.00 0.00 H new ATOM 388 N SER A 28 -3.627 -6.285 -1.426 1.00 0.00 N ATOM 389 CA SER A 28 -3.775 -7.288 -2.462 1.00 0.00 C ATOM 390 C SER A 28 -4.230 -6.650 -3.775 1.00 0.00 C ATOM 391 O SER A 28 -4.226 -7.294 -4.821 1.00 0.00 O ATOM 392 CB SER A 28 -4.769 -8.367 -2.029 1.00 0.00 C ATOM 393 OG SER A 28 -4.407 -9.632 -2.550 1.00 0.00 O ATOM 0 H SER A 28 -4.389 -6.262 -0.748 1.00 0.00 H new ATOM 0 HA SER A 28 -2.802 -7.753 -2.622 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.806 -8.416 -0.941 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.770 -8.102 -2.371 1.00 0.00 H new ATOM 0 HG SER A 28 -5.057 -10.304 -2.258 1.00 0.00 H new ATOM 399 N LEU A 29 -4.624 -5.377 -3.705 1.00 0.00 N ATOM 400 CA LEU A 29 -5.080 -4.666 -4.882 1.00 0.00 C ATOM 401 C LEU A 29 -3.926 -3.892 -5.518 1.00 0.00 C ATOM 402 O LEU A 29 -3.870 -3.729 -6.736 1.00 0.00 O ATOM 403 CB LEU A 29 -6.220 -3.705 -4.516 1.00 0.00 C ATOM 404 CG LEU A 29 -7.588 -4.083 -5.087 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.412 -4.829 -4.047 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.326 -2.847 -5.572 1.00 0.00 C ATOM 0 H LEU A 29 -4.634 -4.827 -2.846 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.452 -5.395 -5.603 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.297 -3.653 -3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.960 -2.706 -4.865 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.434 -4.744 -5.940 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.382 -5.090 -4.470 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.888 -5.738 -3.752 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.557 -4.194 -3.173 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.297 -3.137 -5.974 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.470 -2.159 -4.739 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.742 -2.357 -6.351 1.00 0.00 H new ATOM 418 N SER A 30 -3.009 -3.421 -4.678 1.00 0.00 N ATOM 419 CA SER A 30 -1.852 -2.669 -5.155 1.00 0.00 C ATOM 420 C SER A 30 -0.586 -3.528 -5.124 1.00 0.00 C ATOM 421 O SER A 30 0.332 -3.177 -5.747 1.00 0.00 O ATOM 422 CB SER A 30 -1.658 -1.412 -4.313 1.00 0.00 C ATOM 423 OG SER A 30 -2.901 -0.908 -3.842 1.00 0.00 O ATOM 0 H SER A 30 -3.044 -3.546 -3.666 1.00 0.00 H new ATOM 0 HA SER A 30 -2.038 -2.379 -6.189 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.010 -1.636 -3.466 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.155 -0.648 -4.906 1.00 0.00 H new ATOM 0 HG SER A 30 -2.912 -0.927 -2.862 1.00 0.00 H new ATOM 429 N GLY A 31 -0.640 -4.645 -4.408 1.00 0.00 N ATOM 430 CA GLY A 31 0.427 -5.523 -4.318 1.00 0.00 C ATOM 431 C GLY A 31 1.428 -5.093 -3.271 1.00 0.00 C ATOM 432 O GLY A 31 2.504 -5.681 -3.146 1.00 0.00 O ATOM 0 H GLY A 31 -1.462 -4.935 -3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.057 -6.520 -4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.922 -5.592 -5.286 1.00 0.00 H new ATOM 436 N CYS A 32 1.084 -4.059 -2.497 1.00 0.00 N ATOM 437 CA CYS A 32 1.965 -3.556 -1.452 1.00 0.00 C ATOM 438 C CYS A 32 1.873 -4.420 -0.203 1.00 0.00 C ATOM 439 O CYS A 32 0.993 -5.279 -0.086 1.00 0.00 O ATOM 440 CB CYS A 32 1.622 -2.111 -1.102 1.00 0.00 C ATOM 441 SG CYS A 32 1.289 -1.048 -2.544 1.00 0.00 S ATOM 0 H CYS A 32 0.200 -3.557 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 32 2.985 -3.595 -1.833 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.747 -2.105 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.446 -1.682 -0.532 1.00 0.00 H new ATOM 446 N LYS A 33 2.788 -4.196 0.639 1.00 0.00 N ATOM 447 CA LYS A 33 2.824 -4.945 1.885 1.00 0.00 C ATOM 448 C LYS A 33 2.598 -4.022 3.083 1.00 0.00 C ATOM 449 O LYS A 33 3.051 -2.877 3.094 1.00 0.00 O ATOM 450 CB LYS A 33 4.165 -5.670 2.013 1.00 0.00 C ATOM 451 CG LYS A 33 4.469 -6.173 3.417 1.00 0.00 C ATOM 452 CD LYS A 33 5.303 -5.172 4.203 1.00 0.00 C ATOM 453 CE LYS A 33 6.710 -5.054 3.633 1.00 0.00 C ATOM 454 NZ LYS A 33 7.511 -6.285 3.878 1.00 0.00 N ATOM 0 H LYS A 33 3.534 -3.511 0.521 1.00 0.00 H new ATOM 0 HA LYS A 33 2.020 -5.681 1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.175 -6.516 1.326 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.962 -4.995 1.700 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.535 -6.364 3.946 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.001 -7.122 3.357 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.818 -4.196 4.183 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.356 -5.480 5.247 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.653 -4.865 2.561 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.213 -4.198 4.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.491 -6.129 3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.502 -6.509 4.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.101 -7.078 3.345 1.00 0.00 H new ATOM 468 N ILE A 34 1.893 -4.531 4.089 1.00 0.00 N ATOM 469 CA ILE A 34 1.609 -3.756 5.292 1.00 0.00 C ATOM 470 C ILE A 34 2.843 -3.649 6.180 1.00 0.00 C ATOM 471 O ILE A 34 3.573 -4.623 6.367 1.00 0.00 O ATOM 472 CB ILE A 34 0.462 -4.384 6.108 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.631 -4.734 5.187 1.00 0.00 C ATOM 474 CG2 ILE A 34 0.050 -3.438 7.207 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.148 -3.558 4.384 1.00 0.00 C ATOM 0 H ILE A 34 1.508 -5.476 4.095 1.00 0.00 H new ATOM 0 HA ILE A 34 1.311 -2.761 4.963 1.00 0.00 H new ATOM 0 HB ILE A 34 0.776 -5.304 6.600 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.284 -5.507 4.501 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.454 -5.162 5.759 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.761 -3.882 7.784 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.900 -3.249 7.862 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.288 -2.498 6.770 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.952 -3.891 3.727 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.527 -2.793 5.062 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.338 -3.143 3.784 1.00 0.00 H new ATOM 487 N ILE A 35 3.072 -2.459 6.724 1.00 0.00 N ATOM 488 CA ILE A 35 4.223 -2.222 7.589 1.00 0.00 C ATOM 489 C ILE A 35 4.040 -2.891 8.952 1.00 0.00 C ATOM 490 O ILE A 35 2.919 -3.023 9.441 1.00 0.00 O ATOM 491 CB ILE A 35 4.487 -0.715 7.800 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.293 0.009 6.487 1.00 0.00 C ATOM 493 CG2 ILE A 35 5.875 -0.489 8.358 1.00 0.00 C ATOM 494 CD1 ILE A 35 5.064 -0.537 5.323 1.00 0.00 C ATOM 0 H ILE A 35 2.476 -1.643 6.582 1.00 0.00 H new ATOM 0 HA ILE A 35 5.083 -2.660 7.082 1.00 0.00 H new ATOM 0 HB ILE A 35 3.780 -0.317 8.528 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.232 -0.009 6.237 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.571 1.054 6.625 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.041 0.579 8.499 1.00 0.00 H new ATOM 0 HG22 ILE A 35 5.970 -1.001 9.316 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.616 -0.882 7.662 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.850 0.057 4.434 1.00 0.00 H new ATOM 0 HD12 ILE A 35 6.131 -0.493 5.541 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.772 -1.572 5.147 1.00 0.00 H new ATOM 506 N SER A 36 5.148 -3.297 9.558 1.00 0.00 N ATOM 507 CA SER A 36 5.114 -3.938 10.866 1.00 0.00 C ATOM 508 C SER A 36 5.980 -3.179 11.861 1.00 0.00 C ATOM 509 O SER A 36 6.547 -3.768 12.789 1.00 0.00 O ATOM 510 CB SER A 36 5.586 -5.389 10.760 1.00 0.00 C ATOM 511 OG SER A 36 4.878 -6.231 11.654 1.00 0.00 O ATOM 0 H SER A 36 6.083 -3.194 9.164 1.00 0.00 H new ATOM 0 HA SER A 36 4.084 -3.927 11.224 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.449 -5.744 9.738 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.653 -5.443 10.976 1.00 0.00 H new ATOM 0 HG SER A 36 5.201 -7.152 11.562 1.00 0.00 H new ATOM 517 N ALA A 37 6.081 -1.870 11.667 1.00 0.00 N ATOM 518 CA ALA A 37 6.886 -1.018 12.540 1.00 0.00 C ATOM 519 C ALA A 37 6.768 0.372 12.132 1.00 0.00 C ATOM 520 O ALA A 37 5.861 0.740 11.383 1.00 0.00 O ATOM 521 CB ALA A 37 8.345 -1.465 12.519 1.00 0.00 C ATOM 0 H ALA A 37 5.614 -1.371 10.910 1.00 0.00 H new ATOM 0 HA ALA A 37 6.515 -1.110 13.561 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.932 -0.821 13.174 1.00 0.00 H new ATOM 0 HB2 ALA A 37 8.415 -2.496 12.866 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.732 -1.398 11.502 1.00 0.00 H new ATOM 527 N SER A 38 7.679 1.198 12.626 1.00 0.00 N ATOM 528 CA SER A 38 7.668 2.615 12.308 1.00 0.00 C ATOM 529 C SER A 38 8.484 2.911 11.053 1.00 0.00 C ATOM 530 O SER A 38 8.761 4.068 10.748 1.00 0.00 O ATOM 531 CB SER A 38 8.209 3.425 13.486 1.00 0.00 C ATOM 532 OG SER A 38 7.809 2.864 14.727 1.00 0.00 O ATOM 0 H SER A 38 8.434 0.910 13.248 1.00 0.00 H new ATOM 0 HA SER A 38 6.635 2.905 12.115 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.297 3.461 13.435 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.852 4.453 13.418 1.00 0.00 H new ATOM 0 HG SER A 38 8.171 3.402 15.461 1.00 0.00 H new ATOM 538 N THR A 39 8.866 1.864 10.331 1.00 0.00 N ATOM 539 CA THR A 39 9.652 2.025 9.111 1.00 0.00 C ATOM 540 C THR A 39 9.277 0.958 8.094 1.00 0.00 C ATOM 541 O THR A 39 8.551 0.020 8.400 1.00 0.00 O ATOM 542 CB THR A 39 11.137 1.935 9.438 1.00 0.00 C ATOM 543 OG1 THR A 39 11.428 2.639 10.631 1.00 0.00 O ATOM 544 CG2 THR A 39 12.028 2.490 8.349 1.00 0.00 C ATOM 0 H THR A 39 8.646 0.897 10.567 1.00 0.00 H new ATOM 0 HA THR A 39 9.438 3.004 8.682 1.00 0.00 H new ATOM 0 HB THR A 39 11.345 0.870 9.544 1.00 0.00 H new ATOM 0 HG1 THR A 39 12.386 2.569 10.827 1.00 0.00 H new ATOM 0 HG21 THR A 39 13.072 2.394 8.648 1.00 0.00 H new ATOM 0 HG22 THR A 39 11.863 1.935 7.426 1.00 0.00 H new ATOM 0 HG23 THR A 39 11.793 3.542 8.187 1.00 0.00 H new ATOM 552 N CYS A 40 9.783 1.104 6.870 1.00 0.00 N ATOM 553 CA CYS A 40 9.509 0.155 5.811 1.00 0.00 C ATOM 554 C CYS A 40 10.693 -0.716 5.608 1.00 0.00 C ATOM 555 O CYS A 40 11.839 -0.298 5.504 1.00 0.00 O ATOM 556 CB CYS A 40 9.200 0.884 4.503 1.00 0.00 C ATOM 557 SG CYS A 40 7.606 0.411 3.744 1.00 0.00 S ATOM 0 H CYS A 40 10.388 1.878 6.594 1.00 0.00 H new ATOM 0 HA CYS A 40 8.645 -0.445 6.098 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.197 1.958 4.690 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.002 0.687 3.791 1.00 0.00 H new ATOM 562 N PRO A 41 10.433 -2.038 5.541 1.00 0.00 N ATOM 563 CA PRO A 41 11.487 -3.040 5.349 1.00 0.00 C ATOM 564 C PRO A 41 12.018 -3.055 3.916 1.00 0.00 C ATOM 565 O PRO A 41 11.812 -2.101 3.158 1.00 0.00 O ATOM 566 CB PRO A 41 10.786 -4.362 5.671 1.00 0.00 C ATOM 567 CG PRO A 41 9.354 -4.109 5.337 1.00 0.00 C ATOM 568 CD PRO A 41 9.101 -2.658 5.650 1.00 0.00 C ATOM 0 HA PRO A 41 12.357 -2.840 5.975 1.00 0.00 H new ATOM 0 HB2 PRO A 41 11.193 -5.183 5.081 1.00 0.00 H new ATOM 0 HB3 PRO A 41 10.908 -4.632 6.720 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.156 -4.321 4.286 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.698 -4.754 5.922 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.395 -2.215 4.948 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.681 -2.531 6.648 1.00 0.00 H new ATOM 576 N SER A 42 12.708 -4.132 3.555 1.00 0.00 N ATOM 577 CA SER A 42 13.273 -4.281 2.227 1.00 0.00 C ATOM 578 C SER A 42 12.211 -4.740 1.227 1.00 0.00 C ATOM 579 O SER A 42 12.454 -5.616 0.404 1.00 0.00 O ATOM 580 CB SER A 42 14.411 -5.294 2.303 1.00 0.00 C ATOM 581 OG SER A 42 14.439 -5.939 3.569 1.00 0.00 O ATOM 0 H SER A 42 12.888 -4.921 4.175 1.00 0.00 H new ATOM 0 HA SER A 42 13.650 -3.319 1.880 1.00 0.00 H new ATOM 0 HB2 SER A 42 14.293 -6.038 1.515 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.362 -4.791 2.127 1.00 0.00 H new ATOM 0 HG SER A 42 13.692 -6.570 3.631 1.00 0.00 H new ATOM 587 N ASP A 43 11.028 -4.134 1.312 1.00 0.00 N ATOM 588 CA ASP A 43 9.933 -4.468 0.429 1.00 0.00 C ATOM 589 C ASP A 43 9.517 -3.254 -0.315 1.00 0.00 C ATOM 590 O ASP A 43 8.345 -2.881 -0.357 1.00 0.00 O ATOM 591 CB ASP A 43 8.745 -4.999 1.225 1.00 0.00 C ATOM 592 CG ASP A 43 8.734 -6.517 1.298 1.00 0.00 C ATOM 593 OD1 ASP A 43 9.398 -7.068 2.201 1.00 0.00 O ATOM 594 OD2 ASP A 43 8.064 -7.145 0.461 1.00 0.00 O ATOM 0 H ASP A 43 10.811 -3.405 1.992 1.00 0.00 H new ATOM 0 HA ASP A 43 10.265 -5.240 -0.265 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.774 -4.589 2.234 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.819 -4.652 0.767 1.00 0.00 H new ATOM 599 N TYR A 44 10.497 -2.639 -0.975 1.00 0.00 N ATOM 600 CA TYR A 44 10.255 -1.455 -1.806 1.00 0.00 C ATOM 601 C TYR A 44 9.439 -0.404 -1.048 1.00 0.00 C ATOM 602 O TYR A 44 8.211 -0.435 -1.055 1.00 0.00 O ATOM 603 CB TYR A 44 9.538 -1.831 -3.110 1.00 0.00 C ATOM 604 CG TYR A 44 8.776 -3.135 -3.063 1.00 0.00 C ATOM 605 CD1 TYR A 44 9.439 -4.350 -3.176 1.00 0.00 C ATOM 606 CD2 TYR A 44 7.395 -3.155 -2.905 1.00 0.00 C ATOM 607 CE1 TYR A 44 8.745 -5.547 -3.138 1.00 0.00 C ATOM 608 CE2 TYR A 44 6.698 -4.346 -2.860 1.00 0.00 C ATOM 609 CZ TYR A 44 7.378 -5.541 -2.978 1.00 0.00 C ATOM 610 OH TYR A 44 6.681 -6.727 -2.933 1.00 0.00 O ATOM 0 H TYR A 44 11.471 -2.941 -0.952 1.00 0.00 H new ATOM 0 HA TYR A 44 11.227 -1.029 -2.053 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.845 -1.031 -3.370 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.276 -1.887 -3.910 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.512 -4.361 -3.295 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.858 -2.222 -2.816 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.275 -6.483 -3.234 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.625 -4.342 -2.733 1.00 0.00 H new ATOM 0 HH TYR A 44 5.726 -6.541 -2.814 1.00 0.00 H new ATOM 620 N PRO A 45 10.124 0.462 -0.374 1.00 0.00 N ATOM 621 CA PRO A 45 9.464 1.523 0.309 1.00 0.00 C ATOM 622 C PRO A 45 8.929 2.636 -0.506 1.00 0.00 C ATOM 623 O PRO A 45 9.292 3.797 -0.348 1.00 0.00 O ATOM 624 CB PRO A 45 10.580 2.049 1.205 1.00 0.00 C ATOM 625 CG PRO A 45 11.824 1.827 0.409 1.00 0.00 C ATOM 626 CD PRO A 45 11.592 0.574 -0.309 1.00 0.00 C ATOM 0 HA PRO A 45 8.562 1.142 0.788 1.00 0.00 H new ATOM 0 HB2 PRO A 45 10.439 3.104 1.438 1.00 0.00 H new ATOM 0 HB3 PRO A 45 10.614 1.515 2.154 1.00 0.00 H new ATOM 0 HG2 PRO A 45 12.003 2.651 -0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 45 12.699 1.756 1.055 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.034 0.598 -1.305 1.00 0.00 H new ATOM 0 HD3 PRO A 45 12.033 -0.273 0.216 1.00 0.00 H new ATOM 634 N LYS A 46 8.062 2.270 -1.448 1.00 0.00 N ATOM 635 CA LYS A 46 7.477 3.237 -2.368 1.00 0.00 C ATOM 636 C LYS A 46 5.972 3.342 -2.160 1.00 0.00 C ATOM 637 O LYS A 46 5.273 3.788 -3.098 1.00 0.00 O ATOM 638 CB LYS A 46 7.790 2.848 -3.810 1.00 0.00 C ATOM 639 CG LYS A 46 8.853 3.717 -4.466 1.00 0.00 C ATOM 640 CD LYS A 46 8.409 5.168 -4.547 1.00 0.00 C ATOM 641 CE LYS A 46 7.156 5.327 -5.389 1.00 0.00 C ATOM 642 NZ LYS A 46 6.729 6.754 -5.499 1.00 0.00 N ATOM 643 OXT LYS A 46 5.498 2.984 -1.060 1.00 0.00 O ATOM 0 H LYS A 46 7.750 1.310 -1.592 1.00 0.00 H new ATOM 0 HA LYS A 46 7.916 4.214 -2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.119 1.809 -3.832 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.874 2.905 -4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.781 3.650 -3.899 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.064 3.343 -5.468 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.223 5.548 -3.542 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.212 5.771 -4.972 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.337 4.925 -6.386 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.349 4.740 -4.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.387 6.941 -6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.965 6.941 -4.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.537 7.375 -5.292 1.00 0.00 H new