USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 307 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: B 9 SER OG : rot 180:sc= -0.156 USER MOD Set 1.2: B 10 HIS : no HD1:sc= -0.238 K(o=-0.39,f=-0.92) USER MOD Set 2.1: A 15 GLN : amide:sc= -2.12 K(o=-2.1,f=-5.2!) USER MOD Set 2.2: A 19 TYR OH : rot 179:sc= 0.0161 USER MOD Single : A 5 GLN : amide:sc= 0.246 K(o=0.25,f=-4.8!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.199 USER MOD Single : A 12 SER OG : rot -170:sc= -1.34 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.271 K(o=-0.27,f=-1.7) USER MOD Single : A 21 ASN : amide:sc= -0.0523 X(o=-0.052,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.43 X(o=-0.43,f=-0.44) USER MOD Single : B 4 GLN : amide:sc= -0.126 K(o=-0.13,f=-0.81) USER MOD Single : B 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N GLN A 5 -4.895 3.780 -3.451 1.00 0.00 N ATOM 61 CA GLN A 5 -4.667 4.155 -4.895 1.00 0.00 C ATOM 62 C GLN A 5 -3.973 5.543 -5.120 1.00 0.00 C ATOM 63 O GLN A 5 -3.498 6.163 -4.189 1.00 0.00 O ATOM 64 CB GLN A 5 -6.100 4.023 -5.535 1.00 0.00 C ATOM 65 CG GLN A 5 -6.276 4.387 -7.040 1.00 0.00 C ATOM 66 CD GLN A 5 -5.410 3.490 -7.943 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.214 3.661 -8.064 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.979 2.510 -8.594 1.00 0.00 N ATOM 0 HA GLN A 5 -3.938 3.503 -5.375 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.429 2.992 -5.402 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.780 4.652 -4.960 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.324 4.283 -7.320 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.006 5.431 -7.197 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.983 2.353 -8.503 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.419 1.903 -9.193 1.00 0.00 H new ATOM 77 N CYS A 6 -3.930 5.948 -6.367 1.00 0.00 N ATOM 78 CA CYS A 6 -3.337 7.224 -6.896 1.00 0.00 C ATOM 79 C CYS A 6 -2.882 8.395 -6.028 1.00 0.00 C ATOM 80 O CYS A 6 -1.962 9.076 -6.437 1.00 0.00 O ATOM 81 CB CYS A 6 -4.304 7.795 -7.963 1.00 0.00 C ATOM 82 SG CYS A 6 -4.156 7.028 -9.599 1.00 0.00 S ATOM 0 H CYS A 6 -4.326 5.380 -7.116 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.366 6.838 -7.208 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.328 7.673 -7.610 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.126 8.866 -8.060 1.00 0.00 H new ATOM 87 N CYS A 7 -3.526 8.598 -4.913 1.00 0.00 N ATOM 88 CA CYS A 7 -3.248 9.685 -3.917 1.00 0.00 C ATOM 89 C CYS A 7 -4.639 10.241 -3.789 1.00 0.00 C ATOM 90 O CYS A 7 -4.998 11.298 -4.266 1.00 0.00 O ATOM 91 CB CYS A 7 -2.239 10.770 -4.468 1.00 0.00 C ATOM 92 SG CYS A 7 -1.712 12.053 -3.314 1.00 0.00 S ATOM 0 H CYS A 7 -4.302 8.001 -4.627 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.777 9.354 -2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.350 10.254 -4.831 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.699 11.256 -5.329 1.00 0.00 H new ATOM 97 N THR A 8 -5.373 9.411 -3.098 1.00 0.00 N ATOM 98 CA THR A 8 -6.799 9.667 -2.806 1.00 0.00 C ATOM 99 C THR A 8 -7.006 9.838 -1.301 1.00 0.00 C ATOM 100 O THR A 8 -7.884 10.581 -0.897 1.00 0.00 O ATOM 101 CB THR A 8 -7.549 8.464 -3.404 1.00 0.00 C ATOM 102 OG1 THR A 8 -7.153 8.471 -4.771 1.00 0.00 O ATOM 103 CG2 THR A 8 -9.029 8.737 -3.458 1.00 0.00 C ATOM 0 H THR A 8 -5.021 8.534 -2.713 1.00 0.00 H new ATOM 0 HA THR A 8 -7.174 10.592 -3.243 1.00 0.00 H new ATOM 0 HB THR A 8 -7.346 7.557 -2.835 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.586 7.728 -5.241 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.543 7.875 -3.884 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.402 8.921 -2.450 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.215 9.613 -4.079 1.00 0.00 H new ATOM 111 N SER A 9 -6.196 9.156 -0.522 1.00 0.00 N ATOM 112 CA SER A 9 -6.322 9.263 0.955 1.00 0.00 C ATOM 113 C SER A 9 -5.049 9.786 1.632 1.00 0.00 C ATOM 114 O SER A 9 -5.029 10.900 2.115 1.00 0.00 O ATOM 115 CB SER A 9 -6.714 7.859 1.507 1.00 0.00 C ATOM 116 OG SER A 9 -5.720 6.956 1.039 1.00 0.00 O ATOM 0 H SER A 9 -5.458 8.534 -0.851 1.00 0.00 H new ATOM 0 HA SER A 9 -7.093 9.998 1.186 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.752 7.866 2.596 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.703 7.565 1.156 1.00 0.00 H new ATOM 0 HG SER A 9 -5.920 6.053 1.362 1.00 0.00 H new ATOM 122 N ILE A 10 -4.026 8.974 1.646 1.00 0.00 N ATOM 123 CA ILE A 10 -2.718 9.349 2.278 1.00 0.00 C ATOM 124 C ILE A 10 -1.518 8.914 1.411 1.00 0.00 C ATOM 125 O ILE A 10 -0.456 8.668 1.944 1.00 0.00 O ATOM 126 CB ILE A 10 -2.725 8.680 3.714 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.055 9.072 4.462 1.00 0.00 C ATOM 128 CG2 ILE A 10 -1.534 9.194 4.569 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.193 8.416 5.847 1.00 0.00 C ATOM 0 H ILE A 10 -4.039 8.040 1.236 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.606 10.430 2.365 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.646 7.600 3.586 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.093 10.155 4.576 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.907 8.786 3.846 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.560 8.721 5.551 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.596 8.947 4.072 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.610 10.275 4.685 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.131 8.729 6.306 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.186 7.331 5.738 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.360 8.722 6.479 1.00 0.00 H new ATOM 141 N CYS A 11 -1.738 8.841 0.111 1.00 0.00 N ATOM 142 CA CYS A 11 -0.705 8.439 -0.932 1.00 0.00 C ATOM 143 C CYS A 11 0.619 7.977 -0.285 1.00 0.00 C ATOM 144 O CYS A 11 1.629 8.655 -0.296 1.00 0.00 O ATOM 145 CB CYS A 11 -0.482 9.662 -1.826 1.00 0.00 C ATOM 146 SG CYS A 11 -1.682 11.005 -1.593 1.00 0.00 S ATOM 0 H CYS A 11 -2.647 9.057 -0.298 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.066 7.589 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.519 10.052 -1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.512 9.343 -2.868 1.00 0.00 H new ATOM 151 N SER A 12 0.541 6.800 0.271 1.00 0.00 N ATOM 152 CA SER A 12 1.697 6.183 0.965 1.00 0.00 C ATOM 153 C SER A 12 2.251 4.908 0.319 1.00 0.00 C ATOM 154 O SER A 12 1.555 4.152 -0.325 1.00 0.00 O ATOM 155 CB SER A 12 1.193 5.969 2.431 1.00 0.00 C ATOM 156 OG SER A 12 -0.144 5.506 2.287 1.00 0.00 O ATOM 0 H SER A 12 -0.303 6.227 0.271 1.00 0.00 H new ATOM 0 HA SER A 12 2.569 6.834 0.909 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.809 5.242 2.960 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.232 6.896 3.003 1.00 0.00 H new ATOM 0 HG SER A 12 -0.584 5.498 3.163 1.00 0.00 H new ATOM 162 N LEU A 13 3.529 4.766 0.551 1.00 0.00 N ATOM 163 CA LEU A 13 4.364 3.622 0.059 1.00 0.00 C ATOM 164 C LEU A 13 4.483 2.589 1.183 1.00 0.00 C ATOM 165 O LEU A 13 4.643 1.409 0.943 1.00 0.00 O ATOM 166 CB LEU A 13 5.785 4.120 -0.336 1.00 0.00 C ATOM 167 CG LEU A 13 5.796 4.938 -1.661 1.00 0.00 C ATOM 168 CD1 LEU A 13 4.730 6.050 -1.651 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.187 5.596 -1.817 1.00 0.00 C ATOM 0 H LEU A 13 4.063 5.442 1.098 1.00 0.00 H new ATOM 0 HA LEU A 13 3.893 3.179 -0.819 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.185 4.737 0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.449 3.262 -0.440 1.00 0.00 H new ATOM 0 HG LEU A 13 5.578 4.260 -2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.768 6.599 -2.592 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.742 5.606 -1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.925 6.733 -0.824 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.214 6.174 -2.741 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.374 6.256 -0.970 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.954 4.822 -1.850 1.00 0.00 H new ATOM 181 N TYR A 14 4.384 3.086 2.391 1.00 0.00 N ATOM 182 CA TYR A 14 4.474 2.225 3.606 1.00 0.00 C ATOM 183 C TYR A 14 3.153 1.434 3.645 1.00 0.00 C ATOM 184 O TYR A 14 3.052 0.340 4.169 1.00 0.00 O ATOM 185 CB TYR A 14 4.666 3.169 4.835 1.00 0.00 C ATOM 186 CG TYR A 14 4.872 2.306 6.091 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.813 1.642 6.672 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.135 2.166 6.642 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.003 0.848 7.776 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.325 1.366 7.757 1.00 0.00 C ATOM 191 CZ TYR A 14 5.255 0.702 8.330 1.00 0.00 C ATOM 192 OH TYR A 14 5.416 -0.110 9.434 1.00 0.00 O ATOM 0 H TYR A 14 4.241 4.077 2.588 1.00 0.00 H new ATOM 0 HA TYR A 14 5.308 1.524 3.608 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.525 3.822 4.680 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.795 3.812 4.957 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.823 1.747 6.254 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.975 2.682 6.201 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.161 0.332 8.214 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.313 1.260 8.181 1.00 0.00 H new ATOM 0 HH TYR A 14 6.358 -0.110 9.706 1.00 0.00 H new ATOM 202 N GLN A 15 2.176 2.057 3.039 1.00 0.00 N ATOM 203 CA GLN A 15 0.808 1.501 2.943 1.00 0.00 C ATOM 204 C GLN A 15 0.832 0.447 1.832 1.00 0.00 C ATOM 205 O GLN A 15 0.063 -0.493 1.887 1.00 0.00 O ATOM 206 CB GLN A 15 -0.068 2.737 2.681 1.00 0.00 C ATOM 207 CG GLN A 15 -1.546 2.478 2.366 1.00 0.00 C ATOM 208 CD GLN A 15 -1.707 1.796 0.999 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.974 2.047 0.066 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.668 0.929 0.839 1.00 0.00 N ATOM 0 H GLN A 15 2.284 2.967 2.590 1.00 0.00 H new ATOM 0 HA GLN A 15 0.418 0.983 3.819 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.015 3.384 3.557 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.365 3.291 1.849 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.982 1.850 3.143 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.093 3.421 2.373 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.291 0.709 1.616 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.796 0.471 -0.063 1.00 0.00 H new ATOM 219 N LEU A 16 1.712 0.605 0.867 1.00 0.00 N ATOM 220 CA LEU A 16 1.775 -0.396 -0.238 1.00 0.00 C ATOM 221 C LEU A 16 2.506 -1.624 0.333 1.00 0.00 C ATOM 222 O LEU A 16 2.342 -2.723 -0.159 1.00 0.00 O ATOM 223 CB LEU A 16 2.582 0.118 -1.459 1.00 0.00 C ATOM 224 CG LEU A 16 2.031 1.452 -2.028 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.973 1.910 -3.155 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.613 1.302 -2.630 1.00 0.00 C ATOM 0 H LEU A 16 2.379 1.374 0.801 1.00 0.00 H new ATOM 0 HA LEU A 16 0.764 -0.613 -0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.623 0.255 -1.168 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.567 -0.639 -2.243 1.00 0.00 H new ATOM 0 HG LEU A 16 1.975 2.168 -1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.609 2.848 -3.575 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.976 2.057 -2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.002 1.150 -3.936 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.277 2.265 -3.013 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.638 0.577 -3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.075 0.958 -1.858 1.00 0.00 H new ATOM 238 N GLU A 17 3.296 -1.404 1.358 1.00 0.00 N ATOM 239 CA GLU A 17 4.049 -2.523 1.994 1.00 0.00 C ATOM 240 C GLU A 17 3.054 -3.463 2.682 1.00 0.00 C ATOM 241 O GLU A 17 3.273 -4.656 2.721 1.00 0.00 O ATOM 242 CB GLU A 17 5.104 -1.882 2.986 1.00 0.00 C ATOM 243 CG GLU A 17 6.203 -1.184 2.135 1.00 0.00 C ATOM 244 CD GLU A 17 6.981 -0.099 2.921 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.090 -0.220 4.132 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.435 0.811 2.245 1.00 0.00 O ATOM 0 H GLU A 17 3.450 -0.489 1.781 1.00 0.00 H new ATOM 0 HA GLU A 17 4.594 -3.128 1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.619 -1.163 3.645 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.545 -2.650 3.622 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.905 -1.935 1.772 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.741 -0.729 1.259 1.00 0.00 H new ATOM 253 N ASN A 18 1.989 -2.890 3.187 1.00 0.00 N ATOM 254 CA ASN A 18 0.911 -3.654 3.899 1.00 0.00 C ATOM 255 C ASN A 18 0.371 -4.836 3.063 1.00 0.00 C ATOM 256 O ASN A 18 -0.163 -5.793 3.591 1.00 0.00 O ATOM 257 CB ASN A 18 -0.216 -2.641 4.236 1.00 0.00 C ATOM 258 CG ASN A 18 -1.399 -3.303 4.961 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.112 -4.114 4.406 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.647 -2.992 6.204 1.00 0.00 N ATOM 0 H ASN A 18 1.815 -1.886 3.133 1.00 0.00 H new ATOM 0 HA ASN A 18 1.316 -4.104 4.805 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.189 -1.844 4.860 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.571 -2.176 3.316 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.429 -3.428 6.693 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.059 -2.313 6.687 1.00 0.00 H new ATOM 267 N TYR A 19 0.537 -4.718 1.772 1.00 0.00 N ATOM 268 CA TYR A 19 0.069 -5.756 0.805 1.00 0.00 C ATOM 269 C TYR A 19 0.636 -7.166 1.024 1.00 0.00 C ATOM 270 O TYR A 19 -0.084 -8.128 0.840 1.00 0.00 O ATOM 271 CB TYR A 19 0.398 -5.245 -0.620 1.00 0.00 C ATOM 272 CG TYR A 19 -0.529 -4.059 -0.961 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.570 -2.887 -0.214 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.349 -4.155 -2.060 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.400 -1.856 -0.569 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.180 -3.114 -2.414 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.211 -1.956 -1.667 1.00 0.00 C ATOM 278 OH TYR A 19 -3.020 -0.889 -2.003 1.00 0.00 O ATOM 0 H TYR A 19 0.993 -3.918 1.334 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.002 -5.883 0.960 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.441 -4.934 -0.676 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.265 -6.047 -1.346 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.060 -2.788 0.657 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.342 -5.057 -2.653 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.414 -0.954 0.025 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.813 -3.206 -3.284 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.524 -1.104 -2.815 1.00 0.00 H new ATOM 288 N CYS A 20 1.888 -7.263 1.403 1.00 0.00 N ATOM 289 CA CYS A 20 2.534 -8.592 1.644 1.00 0.00 C ATOM 290 C CYS A 20 3.241 -8.650 2.997 1.00 0.00 C ATOM 291 O CYS A 20 3.371 -9.712 3.583 1.00 0.00 O ATOM 292 CB CYS A 20 3.474 -8.846 0.502 1.00 0.00 C ATOM 293 SG CYS A 20 2.525 -9.472 -0.904 1.00 0.00 S ATOM 0 H CYS A 20 2.500 -6.462 1.558 1.00 0.00 H new ATOM 0 HA CYS A 20 1.777 -9.375 1.686 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.993 -7.927 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.237 -9.568 0.794 1.00 0.00 H new ATOM 298 N ASN A 21 3.672 -7.505 3.453 1.00 0.00 N ATOM 299 CA ASN A 21 4.382 -7.390 4.757 1.00 0.00 C ATOM 300 C ASN A 21 3.580 -6.467 5.686 1.00 0.00 C ATOM 301 O ASN A 21 3.439 -6.704 6.870 1.00 0.00 O ATOM 302 CB ASN A 21 5.766 -6.813 4.488 1.00 0.00 C ATOM 303 CG ASN A 21 6.553 -7.775 3.586 1.00 0.00 C ATOM 304 OD1 ASN A 21 7.242 -8.665 4.045 1.00 0.00 O ATOM 305 ND2 ASN A 21 6.464 -7.625 2.292 1.00 0.00 N ATOM 0 H ASN A 21 3.557 -6.620 2.960 1.00 0.00 H new ATOM 0 HA ASN A 21 4.480 -8.363 5.239 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.679 -5.838 4.009 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.298 -6.661 5.427 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.972 -8.254 1.670 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.887 -6.879 1.904 1.00 0.00 H new ATOM 313 N PHE B 1 3.910 8.564 3.575 1.00 0.00 N ATOM 314 CA PHE B 1 3.199 9.591 2.763 1.00 0.00 C ATOM 315 C PHE B 1 4.248 10.474 2.073 1.00 0.00 C ATOM 316 O PHE B 1 5.152 10.981 2.709 1.00 0.00 O ATOM 317 CB PHE B 1 2.313 10.469 3.674 1.00 0.00 C ATOM 318 CG PHE B 1 1.288 11.327 2.897 1.00 0.00 C ATOM 319 CD1 PHE B 1 1.113 11.248 1.521 1.00 0.00 C ATOM 320 CD2 PHE B 1 0.493 12.208 3.607 1.00 0.00 C ATOM 321 CE1 PHE B 1 0.174 12.017 0.885 1.00 0.00 C ATOM 322 CE2 PHE B 1 -0.452 12.982 2.964 1.00 0.00 C ATOM 323 CZ PHE B 1 -0.610 12.885 1.602 1.00 0.00 C ATOM 0 H1 PHE B 1 3.214 7.955 4.051 1.00 0.00 H new ATOM 0 H2 PHE B 1 4.510 7.984 2.954 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.503 9.035 4.288 1.00 0.00 H new ATOM 0 HA PHE B 1 2.566 9.101 2.024 1.00 0.00 H new ATOM 0 HB2 PHE B 1 1.780 9.828 4.376 1.00 0.00 H new ATOM 0 HB3 PHE B 1 2.952 11.126 4.264 1.00 0.00 H new ATOM 0 HD1 PHE B 1 1.726 10.571 0.944 1.00 0.00 H new ATOM 0 HD2 PHE B 1 0.613 12.291 4.677 1.00 0.00 H new ATOM 0 HE1 PHE B 1 0.051 11.939 -0.185 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -1.068 13.664 3.531 1.00 0.00 H new ATOM 0 HZ PHE B 1 -1.349 13.490 1.098 1.00 0.00 H new ATOM 335 N VAL B 2 4.090 10.622 0.785 1.00 0.00 N ATOM 336 CA VAL B 2 5.023 11.451 -0.044 1.00 0.00 C ATOM 337 C VAL B 2 4.285 12.588 -0.781 1.00 0.00 C ATOM 338 O VAL B 2 3.071 12.656 -0.765 1.00 0.00 O ATOM 339 CB VAL B 2 5.718 10.511 -1.050 1.00 0.00 C ATOM 340 CG1 VAL B 2 6.648 9.551 -0.267 1.00 0.00 C ATOM 341 CG2 VAL B 2 4.659 9.644 -1.772 1.00 0.00 C ATOM 0 H VAL B 2 3.332 10.191 0.255 1.00 0.00 H new ATOM 0 HA VAL B 2 5.755 11.931 0.605 1.00 0.00 H new ATOM 0 HB VAL B 2 6.276 11.107 -1.772 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.148 8.879 -0.965 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.394 10.130 0.276 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.057 8.967 0.439 1.00 0.00 H new ATOM 0 HG21 VAL B 2 5.154 8.981 -2.482 1.00 0.00 H new ATOM 0 HG22 VAL B 2 4.115 9.049 -1.039 1.00 0.00 H new ATOM 0 HG23 VAL B 2 3.961 10.290 -2.305 1.00 0.00 H new ATOM 351 N ASN B 3 5.061 13.441 -1.404 1.00 0.00 N ATOM 352 CA ASN B 3 4.512 14.613 -2.176 1.00 0.00 C ATOM 353 C ASN B 3 4.987 14.524 -3.639 1.00 0.00 C ATOM 354 O ASN B 3 5.695 15.393 -4.119 1.00 0.00 O ATOM 355 CB ASN B 3 5.016 15.905 -1.477 1.00 0.00 C ATOM 356 CG ASN B 3 6.555 15.878 -1.351 1.00 0.00 C ATOM 357 OD1 ASN B 3 7.285 16.324 -2.216 1.00 0.00 O ATOM 358 ND2 ASN B 3 7.080 15.351 -0.278 1.00 0.00 N ATOM 0 H ASN B 3 6.079 13.376 -1.413 1.00 0.00 H new ATOM 0 HA ASN B 3 3.422 14.617 -2.190 1.00 0.00 H new ATOM 0 HB2 ASN B 3 4.706 16.780 -2.048 1.00 0.00 H new ATOM 0 HB3 ASN B 3 4.564 15.992 -0.489 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.094 15.316 -0.171 1.00 0.00 H new ATOM 0 HD22 ASN B 3 6.476 14.974 0.453 1.00 0.00 H new ATOM 365 N GLN B 4 4.582 13.472 -4.311 1.00 0.00 N ATOM 366 CA GLN B 4 4.981 13.263 -5.732 1.00 0.00 C ATOM 367 C GLN B 4 3.718 13.056 -6.621 1.00 0.00 C ATOM 368 O GLN B 4 2.617 13.317 -6.178 1.00 0.00 O ATOM 369 CB GLN B 4 5.949 12.044 -5.674 1.00 0.00 C ATOM 370 CG GLN B 4 6.596 11.679 -7.031 1.00 0.00 C ATOM 371 CD GLN B 4 7.778 10.731 -6.794 1.00 0.00 C ATOM 372 OE1 GLN B 4 7.756 9.866 -5.941 1.00 0.00 O ATOM 373 NE2 GLN B 4 8.833 10.865 -7.546 1.00 0.00 N ATOM 0 H GLN B 4 3.983 12.741 -3.926 1.00 0.00 H new ATOM 0 HA GLN B 4 5.482 14.114 -6.193 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.739 12.256 -4.954 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.402 11.178 -5.301 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.861 11.205 -7.681 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.936 12.582 -7.539 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.859 11.589 -8.264 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.633 10.246 -7.417 1.00 0.00 H new ATOM 382 N HIS B 5 3.905 12.595 -7.837 1.00 0.00 N ATOM 383 CA HIS B 5 2.793 12.342 -8.806 1.00 0.00 C ATOM 384 C HIS B 5 2.671 10.801 -8.935 1.00 0.00 C ATOM 385 O HIS B 5 2.864 10.249 -10.001 1.00 0.00 O ATOM 386 CB HIS B 5 3.188 13.014 -10.144 1.00 0.00 C ATOM 387 CG HIS B 5 3.335 14.532 -9.950 1.00 0.00 C ATOM 388 ND1 HIS B 5 2.358 15.376 -9.879 1.00 0.00 N ATOM 389 CD2 HIS B 5 4.470 15.314 -9.804 1.00 0.00 C ATOM 390 CE1 HIS B 5 2.824 16.571 -9.711 1.00 0.00 C ATOM 391 NE2 HIS B 5 4.132 16.581 -9.656 1.00 0.00 N ATOM 0 H HIS B 5 4.828 12.375 -8.211 1.00 0.00 H new ATOM 0 HA HIS B 5 1.832 12.750 -8.493 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.125 12.594 -10.508 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.431 12.808 -10.901 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.483 14.941 -9.810 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.208 17.454 -9.626 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.748 17.384 -9.528 1.00 0.00 H new ATOM 399 N LEU B 6 2.349 10.141 -7.847 1.00 0.00 N ATOM 400 CA LEU B 6 2.210 8.640 -7.851 1.00 0.00 C ATOM 401 C LEU B 6 0.795 8.131 -8.173 1.00 0.00 C ATOM 402 O LEU B 6 0.043 7.837 -7.263 1.00 0.00 O ATOM 403 CB LEU B 6 2.615 8.080 -6.469 1.00 0.00 C ATOM 404 CG LEU B 6 4.052 8.458 -6.062 1.00 0.00 C ATOM 405 CD1 LEU B 6 4.363 7.760 -4.731 1.00 0.00 C ATOM 406 CD2 LEU B 6 5.087 7.996 -7.108 1.00 0.00 C ATOM 0 H LEU B 6 2.174 10.580 -6.943 1.00 0.00 H new ATOM 0 HA LEU B 6 2.866 8.290 -8.648 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.921 8.451 -5.715 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.521 6.994 -6.482 1.00 0.00 H new ATOM 0 HG LEU B 6 4.116 9.543 -5.980 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.377 8.010 -4.417 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.656 8.093 -3.972 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.278 6.681 -4.858 1.00 0.00 H new ATOM 0 HD21 LEU B 6 6.087 8.283 -6.782 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.037 6.912 -7.215 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.870 8.466 -8.067 1.00 0.00 H new ATOM 418 N CYS B 7 0.459 8.025 -9.438 1.00 0.00 N ATOM 419 CA CYS B 7 -0.920 7.536 -9.785 1.00 0.00 C ATOM 420 C CYS B 7 -1.016 6.263 -10.648 1.00 0.00 C ATOM 421 O CYS B 7 -1.457 6.282 -11.781 1.00 0.00 O ATOM 422 CB CYS B 7 -1.685 8.700 -10.457 1.00 0.00 C ATOM 423 SG CYS B 7 -3.443 8.471 -10.825 1.00 0.00 S ATOM 0 H CYS B 7 1.062 8.249 -10.230 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.365 7.225 -8.840 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.591 9.575 -9.814 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.177 8.936 -11.392 1.00 0.00 H new ATOM 428 N GLY B 8 -0.579 5.183 -10.050 1.00 0.00 N ATOM 429 CA GLY B 8 -0.596 3.841 -10.703 1.00 0.00 C ATOM 430 C GLY B 8 0.803 3.323 -11.136 1.00 0.00 C ATOM 431 O GLY B 8 1.276 2.385 -10.531 1.00 0.00 O ATOM 0 H GLY B 8 -0.199 5.179 -9.104 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.040 3.121 -10.016 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.242 3.885 -11.580 1.00 0.00 H new ATOM 435 N SER B 9 1.450 3.900 -12.130 1.00 0.00 N ATOM 436 CA SER B 9 2.803 3.429 -12.585 1.00 0.00 C ATOM 437 C SER B 9 3.823 2.990 -11.526 1.00 0.00 C ATOM 438 O SER B 9 4.543 2.023 -11.679 1.00 0.00 O ATOM 439 CB SER B 9 3.435 4.533 -13.414 1.00 0.00 C ATOM 440 OG SER B 9 3.626 5.622 -12.514 1.00 0.00 O ATOM 0 H SER B 9 1.087 4.695 -12.655 1.00 0.00 H new ATOM 0 HA SER B 9 2.583 2.511 -13.129 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.383 4.208 -13.844 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.790 4.819 -14.245 1.00 0.00 H new ATOM 0 HG SER B 9 4.036 6.373 -12.992 1.00 0.00 H new ATOM 446 N HIS B 10 3.807 3.750 -10.475 1.00 0.00 N ATOM 447 CA HIS B 10 4.707 3.567 -9.312 1.00 0.00 C ATOM 448 C HIS B 10 4.074 2.785 -8.186 1.00 0.00 C ATOM 449 O HIS B 10 4.788 2.123 -7.464 1.00 0.00 O ATOM 450 CB HIS B 10 5.118 4.982 -8.874 1.00 0.00 C ATOM 451 CG HIS B 10 5.904 5.658 -10.010 1.00 0.00 C ATOM 452 ND1 HIS B 10 6.234 6.905 -10.042 1.00 0.00 N ATOM 453 CD2 HIS B 10 6.409 5.146 -11.199 1.00 0.00 C ATOM 454 CE1 HIS B 10 6.884 7.156 -11.138 1.00 0.00 C ATOM 455 NE2 HIS B 10 7.011 6.091 -11.889 1.00 0.00 N ATOM 0 H HIS B 10 3.167 4.537 -10.372 1.00 0.00 H new ATOM 0 HA HIS B 10 5.573 2.967 -9.592 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.234 5.570 -8.628 1.00 0.00 H new ATOM 0 HB3 HIS B 10 5.729 4.933 -7.973 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.320 4.116 -11.513 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.274 8.129 -11.399 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.469 6.012 -12.797 1.00 0.00 H new ATOM 463 N LEU B 11 2.777 2.859 -8.049 1.00 0.00 N ATOM 464 CA LEU B 11 2.135 2.099 -6.945 1.00 0.00 C ATOM 465 C LEU B 11 2.173 0.633 -7.400 1.00 0.00 C ATOM 466 O LEU B 11 2.177 -0.267 -6.588 1.00 0.00 O ATOM 467 CB LEU B 11 0.680 2.588 -6.759 1.00 0.00 C ATOM 468 CG LEU B 11 0.651 4.128 -6.555 1.00 0.00 C ATOM 469 CD1 LEU B 11 -0.801 4.583 -6.628 1.00 0.00 C ATOM 470 CD2 LEU B 11 1.213 4.520 -5.181 1.00 0.00 C ATOM 0 H LEU B 11 2.148 3.401 -8.641 1.00 0.00 H new ATOM 0 HA LEU B 11 2.639 2.231 -5.988 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.084 2.319 -7.631 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.229 2.092 -5.899 1.00 0.00 H new ATOM 0 HG LEU B 11 1.263 4.598 -7.325 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.851 5.663 -6.488 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.215 4.324 -7.603 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.377 4.088 -5.846 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.179 5.604 -5.070 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.615 4.056 -4.397 1.00 0.00 H new ATOM 0 HD23 LEU B 11 2.245 4.179 -5.099 1.00 0.00 H new ATOM 482 N VAL B 12 2.213 0.459 -8.701 1.00 0.00 N ATOM 483 CA VAL B 12 2.258 -0.890 -9.315 1.00 0.00 C ATOM 484 C VAL B 12 3.702 -1.379 -9.231 1.00 0.00 C ATOM 485 O VAL B 12 3.934 -2.431 -8.661 1.00 0.00 O ATOM 486 CB VAL B 12 1.786 -0.754 -10.779 1.00 0.00 C ATOM 487 CG1 VAL B 12 2.080 -2.052 -11.578 1.00 0.00 C ATOM 488 CG2 VAL B 12 0.265 -0.558 -10.775 1.00 0.00 C ATOM 0 H VAL B 12 2.216 1.225 -9.375 1.00 0.00 H new ATOM 0 HA VAL B 12 1.613 -1.607 -8.808 1.00 0.00 H new ATOM 0 HB VAL B 12 2.309 0.085 -11.238 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.739 -1.932 -12.606 1.00 0.00 H new ATOM 0 HG12 VAL B 12 3.152 -2.248 -11.572 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.556 -2.889 -11.117 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.092 -0.459 -11.800 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.212 -1.419 -10.306 1.00 0.00 H new ATOM 0 HG23 VAL B 12 0.016 0.344 -10.216 1.00 0.00 H new ATOM 498 N GLU B 13 4.637 -0.627 -9.767 1.00 0.00 N ATOM 499 CA GLU B 13 6.053 -1.124 -9.683 1.00 0.00 C ATOM 500 C GLU B 13 6.496 -1.301 -8.211 1.00 0.00 C ATOM 501 O GLU B 13 7.279 -2.178 -7.901 1.00 0.00 O ATOM 502 CB GLU B 13 6.994 -0.124 -10.407 1.00 0.00 C ATOM 503 CG GLU B 13 8.245 -0.885 -10.945 1.00 0.00 C ATOM 504 CD GLU B 13 9.132 -1.396 -9.796 1.00 0.00 C ATOM 505 OE1 GLU B 13 9.546 -0.557 -9.011 1.00 0.00 O ATOM 506 OE2 GLU B 13 9.348 -2.597 -9.759 1.00 0.00 O ATOM 0 H GLU B 13 4.495 0.267 -10.238 1.00 0.00 H new ATOM 0 HA GLU B 13 6.109 -2.098 -10.169 1.00 0.00 H new ATOM 0 HB2 GLU B 13 6.466 0.358 -11.230 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.302 0.665 -9.720 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.924 -1.726 -11.560 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.826 -0.224 -11.588 1.00 0.00 H new ATOM 513 N ALA B 14 5.966 -0.483 -7.337 1.00 0.00 N ATOM 514 CA ALA B 14 6.337 -0.568 -5.888 1.00 0.00 C ATOM 515 C ALA B 14 5.654 -1.729 -5.163 1.00 0.00 C ATOM 516 O ALA B 14 6.316 -2.484 -4.486 1.00 0.00 O ATOM 517 CB ALA B 14 5.960 0.748 -5.179 1.00 0.00 C ATOM 0 H ALA B 14 5.288 0.245 -7.564 1.00 0.00 H new ATOM 0 HA ALA B 14 7.412 -0.741 -5.850 1.00 0.00 H new ATOM 0 HB1 ALA B 14 6.231 0.684 -4.125 1.00 0.00 H new ATOM 0 HB2 ALA B 14 6.496 1.577 -5.642 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.887 0.915 -5.268 1.00 0.00 H new ATOM 523 N LEU B 15 4.365 -1.873 -5.317 1.00 0.00 N ATOM 524 CA LEU B 15 3.658 -2.985 -4.623 1.00 0.00 C ATOM 525 C LEU B 15 4.221 -4.300 -5.110 1.00 0.00 C ATOM 526 O LEU B 15 4.424 -5.203 -4.323 1.00 0.00 O ATOM 527 CB LEU B 15 2.119 -2.765 -4.916 1.00 0.00 C ATOM 528 CG LEU B 15 1.142 -3.864 -4.410 1.00 0.00 C ATOM 529 CD1 LEU B 15 -0.274 -3.418 -4.840 1.00 0.00 C ATOM 530 CD2 LEU B 15 1.343 -5.253 -5.034 1.00 0.00 C ATOM 0 H LEU B 15 3.774 -1.271 -5.891 1.00 0.00 H new ATOM 0 HA LEU B 15 3.797 -3.002 -3.542 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.821 -1.816 -4.471 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.990 -2.666 -5.994 1.00 0.00 H new ATOM 0 HG LEU B 15 1.309 -3.961 -3.337 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.004 -4.157 -4.509 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.504 -2.453 -4.389 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.314 -3.330 -5.926 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.615 -5.948 -4.617 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.207 -5.190 -6.114 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.350 -5.608 -4.815 1.00 0.00 H new ATOM 542 N TYR B 16 4.495 -4.375 -6.379 1.00 0.00 N ATOM 543 CA TYR B 16 5.041 -5.619 -6.956 1.00 0.00 C ATOM 544 C TYR B 16 6.496 -5.857 -6.460 1.00 0.00 C ATOM 545 O TYR B 16 6.864 -7.001 -6.276 1.00 0.00 O ATOM 546 CB TYR B 16 4.954 -5.479 -8.494 1.00 0.00 C ATOM 547 CG TYR B 16 3.503 -5.482 -9.063 1.00 0.00 C ATOM 548 CD1 TYR B 16 2.431 -4.808 -8.487 1.00 0.00 C ATOM 549 CD2 TYR B 16 3.268 -6.196 -10.225 1.00 0.00 C ATOM 550 CE1 TYR B 16 1.176 -4.848 -9.063 1.00 0.00 C ATOM 551 CE2 TYR B 16 2.009 -6.235 -10.796 1.00 0.00 C ATOM 552 CZ TYR B 16 0.955 -5.565 -10.220 1.00 0.00 C ATOM 553 OH TYR B 16 -0.299 -5.611 -10.794 1.00 0.00 O ATOM 0 H TYR B 16 4.360 -3.615 -7.045 1.00 0.00 H new ATOM 0 HA TYR B 16 4.471 -6.492 -6.638 1.00 0.00 H new ATOM 0 HB2 TYR B 16 5.445 -4.552 -8.790 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.512 -6.295 -8.952 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.582 -4.246 -7.577 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.081 -6.731 -10.693 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.359 -4.312 -8.602 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.852 -6.798 -11.704 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.268 -6.162 -11.604 1.00 0.00 H new ATOM 563 N LEU B 17 7.268 -4.806 -6.243 1.00 0.00 N ATOM 564 CA LEU B 17 8.691 -4.948 -5.766 1.00 0.00 C ATOM 565 C LEU B 17 8.692 -5.398 -4.293 1.00 0.00 C ATOM 566 O LEU B 17 9.627 -6.035 -3.848 1.00 0.00 O ATOM 567 CB LEU B 17 9.413 -3.543 -5.980 1.00 0.00 C ATOM 568 CG LEU B 17 10.901 -3.420 -5.462 1.00 0.00 C ATOM 569 CD1 LEU B 17 10.966 -3.162 -3.940 1.00 0.00 C ATOM 570 CD2 LEU B 17 11.758 -4.655 -5.833 1.00 0.00 C ATOM 0 H LEU B 17 6.965 -3.841 -6.379 1.00 0.00 H new ATOM 0 HA LEU B 17 9.236 -5.707 -6.328 1.00 0.00 H new ATOM 0 HB2 LEU B 17 9.405 -3.316 -7.046 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.817 -2.776 -5.486 1.00 0.00 H new ATOM 0 HG LEU B 17 11.324 -2.554 -5.972 1.00 0.00 H new ATOM 0 HD11 LEU B 17 12.008 -3.084 -3.628 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.447 -2.232 -3.706 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.489 -3.987 -3.410 1.00 0.00 H new ATOM 0 HD21 LEU B 17 12.772 -4.521 -5.455 1.00 0.00 H new ATOM 0 HD22 LEU B 17 11.320 -5.549 -5.389 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.787 -4.765 -6.917 1.00 0.00 H new ATOM 582 N VAL B 18 7.639 -5.065 -3.586 1.00 0.00 N ATOM 583 CA VAL B 18 7.548 -5.452 -2.145 1.00 0.00 C ATOM 584 C VAL B 18 6.899 -6.837 -1.922 1.00 0.00 C ATOM 585 O VAL B 18 7.362 -7.601 -1.095 1.00 0.00 O ATOM 586 CB VAL B 18 6.739 -4.352 -1.426 1.00 0.00 C ATOM 587 CG1 VAL B 18 6.694 -4.675 0.076 1.00 0.00 C ATOM 588 CG2 VAL B 18 7.443 -2.989 -1.597 1.00 0.00 C ATOM 0 H VAL B 18 6.840 -4.542 -3.945 1.00 0.00 H new ATOM 0 HA VAL B 18 8.557 -5.538 -1.741 1.00 0.00 H new ATOM 0 HB VAL B 18 5.735 -4.310 -1.849 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.125 -3.905 0.597 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.216 -5.643 0.226 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.709 -4.706 0.472 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.868 -2.216 -1.088 1.00 0.00 H new ATOM 0 HG22 VAL B 18 8.443 -3.040 -1.167 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.516 -2.748 -2.657 1.00 0.00 H new ATOM 598 N CYS B 19 5.860 -7.122 -2.662 1.00 0.00 N ATOM 599 CA CYS B 19 5.146 -8.425 -2.535 1.00 0.00 C ATOM 600 C CYS B 19 5.885 -9.636 -3.120 1.00 0.00 C ATOM 601 O CYS B 19 5.945 -10.667 -2.475 1.00 0.00 O ATOM 602 CB CYS B 19 3.773 -8.290 -3.221 1.00 0.00 C ATOM 603 SG CYS B 19 2.403 -7.871 -2.121 1.00 0.00 S ATOM 0 H CYS B 19 5.469 -6.493 -3.363 1.00 0.00 H new ATOM 0 HA CYS B 19 5.065 -8.627 -1.467 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.844 -7.525 -3.994 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.541 -9.230 -3.723 1.00 0.00 H new ATOM 608 N GLY B 20 6.422 -9.491 -4.307 1.00 0.00 N ATOM 609 CA GLY B 20 7.141 -10.639 -4.940 1.00 0.00 C ATOM 610 C GLY B 20 6.067 -11.489 -5.645 1.00 0.00 C ATOM 611 O GLY B 20 6.268 -12.662 -5.896 1.00 0.00 O ATOM 0 H GLY B 20 6.394 -8.635 -4.861 1.00 0.00 H new ATOM 0 HA2 GLY B 20 7.886 -10.285 -5.653 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.671 -11.226 -4.190 1.00 0.00 H new ATOM 615 N GLU B 21 4.960 -10.840 -5.930 1.00 0.00 N ATOM 616 CA GLU B 21 3.778 -11.458 -6.612 1.00 0.00 C ATOM 617 C GLU B 21 3.216 -12.629 -5.794 1.00 0.00 C ATOM 618 O GLU B 21 3.096 -13.754 -6.247 1.00 0.00 O ATOM 619 CB GLU B 21 4.214 -11.900 -8.058 1.00 0.00 C ATOM 620 CG GLU B 21 4.470 -10.642 -8.950 1.00 0.00 C ATOM 621 CD GLU B 21 5.525 -9.707 -8.320 1.00 0.00 C ATOM 622 OE1 GLU B 21 6.680 -10.105 -8.305 1.00 0.00 O ATOM 623 OE2 GLU B 21 5.111 -8.646 -7.882 1.00 0.00 O ATOM 0 H GLU B 21 4.825 -9.855 -5.704 1.00 0.00 H new ATOM 0 HA GLU B 21 2.971 -10.730 -6.692 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.118 -12.507 -8.004 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.439 -12.521 -8.506 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.805 -10.957 -9.938 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.536 -10.097 -9.089 1.00 0.00 H new ATOM 630 N ARG B 22 2.892 -12.262 -4.582 1.00 0.00 N ATOM 631 CA ARG B 22 2.308 -13.192 -3.566 1.00 0.00 C ATOM 632 C ARG B 22 0.934 -12.577 -3.254 1.00 0.00 C ATOM 633 O ARG B 22 0.832 -11.377 -3.072 1.00 0.00 O ATOM 634 CB ARG B 22 3.187 -13.215 -2.281 1.00 0.00 C ATOM 635 CG ARG B 22 2.558 -14.137 -1.190 1.00 0.00 C ATOM 636 CD ARG B 22 3.305 -13.967 0.162 1.00 0.00 C ATOM 637 NE ARG B 22 2.446 -14.534 1.249 1.00 0.00 N ATOM 638 CZ ARG B 22 2.898 -15.427 2.087 1.00 0.00 C ATOM 639 NH1 ARG B 22 3.692 -15.022 3.039 1.00 0.00 N ATOM 640 NH2 ARG B 22 2.545 -16.676 1.951 1.00 0.00 N ATOM 0 H ARG B 22 3.015 -11.309 -4.239 1.00 0.00 H new ATOM 0 HA ARG B 22 2.246 -14.220 -3.922 1.00 0.00 H new ATOM 0 HB2 ARG B 22 4.188 -13.568 -2.527 1.00 0.00 H new ATOM 0 HB3 ARG B 22 3.293 -12.203 -1.890 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.503 -13.893 -1.063 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.608 -15.177 -1.512 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.266 -14.480 0.132 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.511 -12.914 0.352 1.00 0.00 H new ATOM 0 HE ARG B 22 1.482 -14.214 1.337 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.941 -14.035 3.111 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.064 -15.692 3.712 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.919 -16.950 1.193 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.895 -17.379 2.602 1.00 0.00 H new ATOM 654 N GLY B 23 -0.054 -13.433 -3.203 1.00 0.00 N ATOM 655 CA GLY B 23 -1.486 -13.072 -2.913 1.00 0.00 C ATOM 656 C GLY B 23 -1.859 -11.578 -2.654 1.00 0.00 C ATOM 657 O GLY B 23 -2.282 -11.309 -1.547 1.00 0.00 O ATOM 0 H GLY B 23 0.080 -14.432 -3.360 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.088 -13.419 -3.753 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.798 -13.644 -2.039 1.00 0.00 H new ATOM 661 N PHE B 24 -1.721 -10.648 -3.584 1.00 0.00 N ATOM 662 CA PHE B 24 -2.091 -9.228 -3.302 1.00 0.00 C ATOM 663 C PHE B 24 -3.298 -8.911 -4.245 1.00 0.00 C ATOM 664 O PHE B 24 -3.772 -9.820 -4.898 1.00 0.00 O ATOM 665 CB PHE B 24 -0.740 -8.396 -3.541 1.00 0.00 C ATOM 666 CG PHE B 24 -0.266 -8.190 -5.007 1.00 0.00 C ATOM 667 CD1 PHE B 24 -1.060 -7.570 -5.957 1.00 0.00 C ATOM 668 CD2 PHE B 24 0.999 -8.607 -5.384 1.00 0.00 C ATOM 669 CE1 PHE B 24 -0.605 -7.371 -7.245 1.00 0.00 C ATOM 670 CE2 PHE B 24 1.455 -8.408 -6.670 1.00 0.00 C ATOM 671 CZ PHE B 24 0.654 -7.791 -7.601 1.00 0.00 C ATOM 0 H PHE B 24 -1.367 -10.821 -4.525 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.431 -8.983 -2.296 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -0.868 -7.412 -3.089 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.062 -8.895 -2.997 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.051 -7.237 -5.686 1.00 0.00 H new ATOM 0 HD2 PHE B 24 1.637 -9.094 -4.662 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.238 -6.885 -7.973 1.00 0.00 H new ATOM 0 HE2 PHE B 24 2.445 -8.738 -6.947 1.00 0.00 H new ATOM 0 HZ PHE B 24 1.013 -7.637 -8.608 1.00 0.00 H new ATOM 681 N PHE B 25 -3.781 -7.691 -4.332 1.00 0.00 N ATOM 682 CA PHE B 25 -4.935 -7.333 -5.206 1.00 0.00 C ATOM 683 C PHE B 25 -4.521 -6.150 -6.113 1.00 0.00 C ATOM 684 O PHE B 25 -3.587 -5.448 -5.776 1.00 0.00 O ATOM 685 CB PHE B 25 -6.113 -6.965 -4.245 1.00 0.00 C ATOM 686 CG PHE B 25 -5.813 -5.587 -3.604 1.00 0.00 C ATOM 687 CD1 PHE B 25 -6.194 -4.421 -4.255 1.00 0.00 C ATOM 688 CD2 PHE B 25 -5.146 -5.493 -2.393 1.00 0.00 C ATOM 689 CE1 PHE B 25 -5.911 -3.192 -3.708 1.00 0.00 C ATOM 690 CE2 PHE B 25 -4.863 -4.258 -1.853 1.00 0.00 C ATOM 691 CZ PHE B 25 -5.248 -3.111 -2.512 1.00 0.00 C ATOM 0 H PHE B 25 -3.402 -6.902 -3.809 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.244 -8.146 -5.863 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.053 -6.930 -4.795 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.223 -7.726 -3.473 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.717 -4.480 -5.198 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.847 -6.390 -1.871 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.211 -2.290 -4.221 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.338 -4.189 -0.911 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.026 -2.144 -2.084 1.00 0.00 H new