USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=8 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 4 GLN : amide:sc= -0.375 X(o=-1.4,f=-1.8) USER MOD Set 1.2: B 5 HIS : no HD1:sc= -1.06 K(o=-1.4,f=-0.6) USER MOD Set 2.1: A 15 GLN : amide:sc= -1.68 K(o=-1.7,f=-1) USER MOD Set 2.2: A 19 TYR OH : rot 30:sc= 0 USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 9 SER OG : rot -18:sc= 0.151! USER MOD Single : A 5 GLN : amide:sc= -3.08! K(o=-3.1!,f=-1.3) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -1.79 K(o=-1.8,f=-0.71) USER MOD Single : A 21 ASN : amide:sc= -0.936 K(o=-0.94,f=-0.0014) USER MOD Single : B 1 PHE N :NH3+ 136:sc= 0.0358 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0181 X(o=-0.018,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.494 K(o=-0.49,f=-1.8!) USER MOD Single : B 16 TYR OH : rot 147:sc= 0.539 USER MOD ----------------------------------------------------------------- ATOM 60 N GLN A 5 -5.574 4.222 -5.297 1.00 0.00 N ATOM 61 CA GLN A 5 -6.078 5.276 -6.233 1.00 0.00 C ATOM 62 C GLN A 5 -5.597 6.672 -5.778 1.00 0.00 C ATOM 63 O GLN A 5 -5.448 6.917 -4.599 1.00 0.00 O ATOM 64 CB GLN A 5 -7.617 5.173 -6.251 1.00 0.00 C ATOM 65 CG GLN A 5 -8.265 6.205 -7.204 1.00 0.00 C ATOM 66 CD GLN A 5 -7.583 6.232 -8.584 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.410 5.222 -9.238 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.186 7.380 -9.062 1.00 0.00 N ATOM 0 HA GLN A 5 -5.690 5.129 -7.241 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.908 4.168 -6.556 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.001 5.323 -5.242 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.322 5.969 -7.328 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.210 7.196 -6.754 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.326 8.234 -8.521 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.735 7.424 -9.976 1.00 0.00 H new ATOM 77 N CYS A 6 -5.380 7.533 -6.742 1.00 0.00 N ATOM 78 CA CYS A 6 -4.905 8.950 -6.547 1.00 0.00 C ATOM 79 C CYS A 6 -4.557 9.472 -5.133 1.00 0.00 C ATOM 80 O CYS A 6 -5.123 10.438 -4.651 1.00 0.00 O ATOM 81 CB CYS A 6 -5.972 9.846 -7.213 1.00 0.00 C ATOM 82 SG CYS A 6 -5.871 10.000 -9.020 1.00 0.00 S ATOM 0 H CYS A 6 -5.522 7.296 -7.724 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.912 8.979 -6.996 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.957 9.455 -6.956 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.902 10.843 -6.779 1.00 0.00 H new ATOM 87 N CYS A 7 -3.613 8.788 -4.537 1.00 0.00 N ATOM 88 CA CYS A 7 -3.050 9.046 -3.172 1.00 0.00 C ATOM 89 C CYS A 7 -4.066 9.721 -2.278 1.00 0.00 C ATOM 90 O CYS A 7 -3.778 10.683 -1.590 1.00 0.00 O ATOM 91 CB CYS A 7 -1.790 9.931 -3.309 1.00 0.00 C ATOM 92 SG CYS A 7 -0.965 10.430 -1.772 1.00 0.00 S ATOM 0 H CYS A 7 -3.172 7.987 -4.988 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.788 8.093 -2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.066 9.397 -3.925 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.067 10.834 -3.854 1.00 0.00 H new ATOM 97 N THR A 8 -5.231 9.133 -2.382 1.00 0.00 N ATOM 98 CA THR A 8 -6.444 9.573 -1.619 1.00 0.00 C ATOM 99 C THR A 8 -6.117 10.565 -0.491 1.00 0.00 C ATOM 100 O THR A 8 -6.599 11.679 -0.543 1.00 0.00 O ATOM 101 CB THR A 8 -7.170 8.276 -1.077 1.00 0.00 C ATOM 102 OG1 THR A 8 -7.878 8.597 0.119 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.205 7.139 -0.731 1.00 0.00 C ATOM 0 H THR A 8 -5.399 8.332 -2.990 1.00 0.00 H new ATOM 0 HA THR A 8 -7.107 10.124 -2.287 1.00 0.00 H new ATOM 0 HB THR A 8 -7.828 7.941 -1.878 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.330 7.796 0.456 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.770 6.281 -0.366 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.646 6.853 -1.622 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.512 7.473 0.041 1.00 0.00 H new ATOM 111 N SER A 9 -5.328 10.155 0.481 1.00 0.00 N ATOM 112 CA SER A 9 -4.986 11.094 1.595 1.00 0.00 C ATOM 113 C SER A 9 -3.606 11.009 2.266 1.00 0.00 C ATOM 114 O SER A 9 -3.047 12.032 2.615 1.00 0.00 O ATOM 115 CB SER A 9 -6.063 10.962 2.695 1.00 0.00 C ATOM 116 OG SER A 9 -7.238 11.349 2.009 1.00 0.00 O ATOM 0 H SER A 9 -4.914 9.225 0.548 1.00 0.00 H new ATOM 0 HA SER A 9 -4.951 12.058 1.088 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.132 9.944 3.078 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.857 11.610 3.547 1.00 0.00 H new ATOM 0 HG SER A 9 -6.996 11.838 1.195 1.00 0.00 H new ATOM 122 N ILE A 10 -3.087 9.817 2.430 1.00 0.00 N ATOM 123 CA ILE A 10 -1.746 9.620 3.095 1.00 0.00 C ATOM 124 C ILE A 10 -0.995 8.406 2.512 1.00 0.00 C ATOM 125 O ILE A 10 -0.663 7.459 3.202 1.00 0.00 O ATOM 126 CB ILE A 10 -1.957 9.418 4.644 1.00 0.00 C ATOM 127 CG1 ILE A 10 -2.896 10.533 5.199 1.00 0.00 C ATOM 128 CG2 ILE A 10 -0.577 9.535 5.348 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.143 10.386 6.714 1.00 0.00 C ATOM 0 H ILE A 10 -3.538 8.953 2.128 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.141 10.508 2.909 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.404 8.441 4.829 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.456 11.510 4.997 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.850 10.498 4.672 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.704 9.398 6.422 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.095 8.769 4.961 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.153 10.520 5.156 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.802 11.185 7.054 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.608 9.421 6.915 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.193 10.448 7.245 1.00 0.00 H new ATOM 141 N CYS A 11 -0.756 8.473 1.240 1.00 0.00 N ATOM 142 CA CYS A 11 -0.029 7.375 0.528 1.00 0.00 C ATOM 143 C CYS A 11 1.440 7.148 0.955 1.00 0.00 C ATOM 144 O CYS A 11 2.334 7.888 0.583 1.00 0.00 O ATOM 145 CB CYS A 11 -0.056 7.654 -0.976 1.00 0.00 C ATOM 146 SG CYS A 11 0.632 9.210 -1.596 1.00 0.00 S ATOM 0 H CYS A 11 -1.035 9.253 0.645 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.559 6.463 0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.474 6.840 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.095 7.602 -1.301 1.00 0.00 H new ATOM 151 N SER A 12 1.623 6.111 1.734 1.00 0.00 N ATOM 152 CA SER A 12 2.962 5.698 2.254 1.00 0.00 C ATOM 153 C SER A 12 3.084 4.232 1.746 1.00 0.00 C ATOM 154 O SER A 12 2.160 3.717 1.146 1.00 0.00 O ATOM 155 CB SER A 12 2.962 5.796 3.830 1.00 0.00 C ATOM 156 OG SER A 12 2.687 4.496 4.338 1.00 0.00 O ATOM 0 H SER A 12 0.861 5.507 2.044 1.00 0.00 H new ATOM 0 HA SER A 12 3.798 6.315 1.923 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.926 6.153 4.192 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.210 6.508 4.170 1.00 0.00 H new ATOM 0 HG SER A 12 2.681 4.522 5.318 1.00 0.00 H new ATOM 162 N LEU A 13 4.194 3.587 1.991 1.00 0.00 N ATOM 163 CA LEU A 13 4.364 2.169 1.523 1.00 0.00 C ATOM 164 C LEU A 13 4.184 1.190 2.708 1.00 0.00 C ATOM 165 O LEU A 13 3.908 0.019 2.510 1.00 0.00 O ATOM 166 CB LEU A 13 5.781 1.984 0.894 1.00 0.00 C ATOM 167 CG LEU A 13 6.036 2.949 -0.339 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.526 2.871 -0.760 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.208 2.563 -1.594 1.00 0.00 C ATOM 0 H LEU A 13 4.992 3.975 2.494 1.00 0.00 H new ATOM 0 HA LEU A 13 3.606 1.954 0.770 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.539 2.167 1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.898 0.950 0.571 1.00 0.00 H new ATOM 0 HG LEU A 13 5.743 3.945 -0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.700 3.534 -1.607 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.157 3.176 0.075 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.771 1.848 -1.044 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.426 3.260 -2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.470 1.552 -1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.145 2.605 -1.356 1.00 0.00 H new ATOM 181 N TYR A 14 4.331 1.697 3.915 1.00 0.00 N ATOM 182 CA TYR A 14 4.170 0.805 5.115 1.00 0.00 C ATOM 183 C TYR A 14 2.700 0.353 5.177 1.00 0.00 C ATOM 184 O TYR A 14 2.400 -0.747 5.600 1.00 0.00 O ATOM 185 CB TYR A 14 4.562 1.554 6.438 1.00 0.00 C ATOM 186 CG TYR A 14 4.354 0.582 7.621 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.353 -0.305 7.958 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.179 0.571 8.353 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.186 -1.187 9.005 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.010 -0.310 9.401 1.00 0.00 C ATOM 191 CZ TYR A 14 4.010 -1.200 9.737 1.00 0.00 C ATOM 192 OH TYR A 14 3.833 -2.076 10.789 1.00 0.00 O ATOM 0 H TYR A 14 4.551 2.672 4.119 1.00 0.00 H new ATOM 0 HA TYR A 14 4.833 -0.055 5.021 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.600 1.884 6.395 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.949 2.446 6.566 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.276 -0.310 7.397 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.386 1.260 8.101 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.980 -1.874 9.257 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.088 -0.303 9.963 1.00 0.00 H new ATOM 0 HH TYR A 14 2.947 -1.938 11.184 1.00 0.00 H new ATOM 202 N GLN A 15 1.827 1.232 4.745 1.00 0.00 N ATOM 203 CA GLN A 15 0.370 0.925 4.744 1.00 0.00 C ATOM 204 C GLN A 15 0.143 -0.210 3.723 1.00 0.00 C ATOM 205 O GLN A 15 -0.783 -0.985 3.870 1.00 0.00 O ATOM 206 CB GLN A 15 -0.372 2.242 4.367 1.00 0.00 C ATOM 207 CG GLN A 15 -1.902 2.076 4.373 1.00 0.00 C ATOM 208 CD GLN A 15 -2.405 1.479 3.046 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.304 2.092 2.003 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.950 0.291 3.038 1.00 0.00 N ATOM 0 H GLN A 15 2.069 2.157 4.390 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.009 0.587 5.708 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.092 3.027 5.069 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.049 2.568 3.378 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.197 1.430 5.200 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.374 3.044 4.541 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.041 -0.234 3.908 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.285 -0.111 2.162 1.00 0.00 H new ATOM 219 N LEU A 16 1.003 -0.286 2.729 1.00 0.00 N ATOM 220 CA LEU A 16 0.859 -1.354 1.688 1.00 0.00 C ATOM 221 C LEU A 16 1.290 -2.708 2.280 1.00 0.00 C ATOM 222 O LEU A 16 0.919 -3.767 1.811 1.00 0.00 O ATOM 223 CB LEU A 16 1.742 -0.996 0.487 1.00 0.00 C ATOM 224 CG LEU A 16 1.510 0.478 0.045 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.339 0.739 -1.222 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.031 0.773 -0.260 1.00 0.00 C ATOM 0 H LEU A 16 1.794 0.344 2.596 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.180 -1.427 1.365 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.791 -1.141 0.746 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.523 -1.667 -0.343 1.00 0.00 H new ATOM 0 HG LEU A 16 1.813 1.128 0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.190 1.768 -1.549 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.395 0.576 -1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.021 0.058 -2.012 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.077 1.814 -0.564 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.311 0.123 -1.065 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.568 0.591 0.632 1.00 0.00 H new ATOM 238 N GLU A 17 2.079 -2.658 3.321 1.00 0.00 N ATOM 239 CA GLU A 17 2.530 -3.949 3.950 1.00 0.00 C ATOM 240 C GLU A 17 1.347 -4.638 4.651 1.00 0.00 C ATOM 241 O GLU A 17 1.428 -5.791 5.023 1.00 0.00 O ATOM 242 CB GLU A 17 3.641 -3.669 4.972 1.00 0.00 C ATOM 243 CG GLU A 17 4.748 -2.796 4.334 1.00 0.00 C ATOM 244 CD GLU A 17 5.272 -3.443 3.040 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.598 -3.296 2.029 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.322 -4.054 3.140 1.00 0.00 O ATOM 0 H GLU A 17 2.427 -1.805 3.759 1.00 0.00 H new ATOM 0 HA GLU A 17 2.913 -4.606 3.169 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.225 -3.162 5.843 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.067 -4.609 5.324 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.355 -1.803 4.117 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.568 -2.667 5.040 1.00 0.00 H new ATOM 253 N ASN A 18 0.276 -3.896 4.792 1.00 0.00 N ATOM 254 CA ASN A 18 -0.950 -4.424 5.450 1.00 0.00 C ATOM 255 C ASN A 18 -1.566 -5.564 4.615 1.00 0.00 C ATOM 256 O ASN A 18 -2.288 -6.387 5.139 1.00 0.00 O ATOM 257 CB ASN A 18 -1.950 -3.265 5.602 1.00 0.00 C ATOM 258 CG ASN A 18 -1.358 -2.112 6.440 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.931 -1.042 6.534 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.227 -2.269 7.069 1.00 0.00 N ATOM 0 H ASN A 18 0.203 -2.930 4.472 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.700 -4.832 6.429 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.230 -2.893 4.616 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.861 -3.630 6.076 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.158 -1.505 7.624 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.273 -3.156 7.006 1.00 0.00 H new ATOM 267 N TYR A 19 -1.251 -5.574 3.340 1.00 0.00 N ATOM 268 CA TYR A 19 -1.778 -6.626 2.418 1.00 0.00 C ATOM 269 C TYR A 19 -0.688 -7.717 2.358 1.00 0.00 C ATOM 270 O TYR A 19 -0.998 -8.881 2.184 1.00 0.00 O ATOM 271 CB TYR A 19 -1.991 -6.105 0.952 1.00 0.00 C ATOM 272 CG TYR A 19 -2.758 -4.771 0.816 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.141 -4.692 0.808 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.035 -3.597 0.685 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.770 -3.463 0.667 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.657 -2.385 0.545 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.024 -2.306 0.535 1.00 0.00 C ATOM 278 OH TYR A 19 -4.635 -1.079 0.395 1.00 0.00 O ATOM 0 H TYR A 19 -0.642 -4.887 2.896 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.743 -6.970 2.790 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.014 -5.990 0.482 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.527 -6.869 0.389 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.732 -5.590 0.912 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.956 -3.638 0.693 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.849 -3.410 0.660 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.066 -1.487 0.442 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.498 -1.088 0.860 1.00 0.00 H new ATOM 288 N CYS A 20 0.558 -7.322 2.509 1.00 0.00 N ATOM 289 CA CYS A 20 1.667 -8.324 2.464 1.00 0.00 C ATOM 290 C CYS A 20 1.770 -9.223 3.725 1.00 0.00 C ATOM 291 O CYS A 20 2.082 -10.389 3.577 1.00 0.00 O ATOM 292 CB CYS A 20 2.999 -7.551 2.238 1.00 0.00 C ATOM 293 SG CYS A 20 2.977 -6.191 1.040 1.00 0.00 S ATOM 0 H CYS A 20 0.850 -6.356 2.660 1.00 0.00 H new ATOM 0 HA CYS A 20 1.455 -9.013 1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.323 -7.150 3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.756 -8.268 1.920 1.00 0.00 H new ATOM 298 N ASN A 21 1.512 -8.685 4.901 1.00 0.00 N ATOM 299 CA ASN A 21 1.583 -9.445 6.199 1.00 0.00 C ATOM 300 C ASN A 21 1.246 -10.950 6.096 1.00 0.00 C ATOM 301 O ASN A 21 0.122 -11.363 5.871 1.00 0.00 O ATOM 302 CB ASN A 21 0.629 -8.742 7.212 1.00 0.00 C ATOM 303 CG ASN A 21 1.104 -8.969 8.654 1.00 0.00 C ATOM 304 OD1 ASN A 21 1.333 -8.040 9.403 1.00 0.00 O ATOM 305 ND2 ASN A 21 1.269 -10.186 9.088 1.00 0.00 N ATOM 0 H ASN A 21 1.244 -7.708 5.017 1.00 0.00 H new ATOM 0 HA ASN A 21 2.622 -9.424 6.529 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.590 -7.673 7.001 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.384 -9.127 7.093 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.586 -10.348 10.044 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.081 -10.977 8.472 1.00 0.00 H new ATOM 313 N PHE B 1 9.331 7.722 -4.056 1.00 0.00 N ATOM 314 CA PHE B 1 8.494 8.729 -4.760 1.00 0.00 C ATOM 315 C PHE B 1 9.245 9.239 -6.003 1.00 0.00 C ATOM 316 O PHE B 1 10.451 9.385 -5.963 1.00 0.00 O ATOM 317 CB PHE B 1 8.212 9.901 -3.784 1.00 0.00 C ATOM 318 CG PHE B 1 7.674 11.193 -4.462 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.350 11.319 -4.850 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.532 12.260 -4.686 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.893 12.479 -5.445 1.00 0.00 C ATOM 322 CE2 PHE B 1 8.077 13.421 -5.282 1.00 0.00 C ATOM 323 CZ PHE B 1 6.760 13.531 -5.660 1.00 0.00 C ATOM 0 H1 PHE B 1 9.303 7.902 -3.032 1.00 0.00 H new ATOM 0 H2 PHE B 1 8.963 6.769 -4.250 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.313 7.790 -4.393 1.00 0.00 H new ATOM 0 HA PHE B 1 7.552 8.285 -5.080 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.489 9.570 -3.038 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.132 10.142 -3.251 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.666 10.500 -4.685 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.568 12.182 -4.391 1.00 0.00 H new ATOM 0 HE1 PHE B 1 4.858 12.563 -5.742 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.757 14.243 -5.451 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.404 14.439 -6.124 1.00 0.00 H new ATOM 335 N VAL B 2 8.511 9.495 -7.058 1.00 0.00 N ATOM 336 CA VAL B 2 9.120 10.007 -8.334 1.00 0.00 C ATOM 337 C VAL B 2 8.547 11.413 -8.498 1.00 0.00 C ATOM 338 O VAL B 2 7.842 11.877 -7.624 1.00 0.00 O ATOM 339 CB VAL B 2 8.719 9.117 -9.557 1.00 0.00 C ATOM 340 CG1 VAL B 2 9.373 7.725 -9.412 1.00 0.00 C ATOM 341 CG2 VAL B 2 7.197 8.982 -9.682 1.00 0.00 C ATOM 0 H VAL B 2 7.499 9.370 -7.093 1.00 0.00 H new ATOM 0 HA VAL B 2 10.209 9.995 -8.292 1.00 0.00 H new ATOM 0 HB VAL B 2 9.078 9.599 -10.467 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.096 7.102 -10.263 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.457 7.834 -9.380 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.028 7.255 -8.491 1.00 0.00 H new ATOM 0 HG21 VAL B 2 6.957 8.357 -10.542 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.797 8.524 -8.778 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.754 9.969 -9.815 1.00 0.00 H new ATOM 351 N ASN B 3 8.826 12.073 -9.588 1.00 0.00 N ATOM 352 CA ASN B 3 8.288 13.458 -9.767 1.00 0.00 C ATOM 353 C ASN B 3 7.104 13.443 -10.741 1.00 0.00 C ATOM 354 O ASN B 3 7.056 14.156 -11.727 1.00 0.00 O ATOM 355 CB ASN B 3 9.475 14.301 -10.265 1.00 0.00 C ATOM 356 CG ASN B 3 10.633 14.050 -9.280 1.00 0.00 C ATOM 357 OD1 ASN B 3 10.673 14.578 -8.186 1.00 0.00 O ATOM 358 ND2 ASN B 3 11.588 13.236 -9.627 1.00 0.00 N ATOM 0 H ASN B 3 9.397 11.721 -10.357 1.00 0.00 H new ATOM 0 HA ASN B 3 7.894 13.884 -8.844 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.758 14.013 -11.278 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.214 15.359 -10.296 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.357 13.048 -8.984 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.567 12.786 -10.542 1.00 0.00 H new ATOM 365 N GLN B 4 6.188 12.582 -10.376 1.00 0.00 N ATOM 366 CA GLN B 4 4.929 12.365 -11.139 1.00 0.00 C ATOM 367 C GLN B 4 3.775 12.446 -10.106 1.00 0.00 C ATOM 368 O GLN B 4 3.975 12.915 -9.002 1.00 0.00 O ATOM 369 CB GLN B 4 5.088 10.978 -11.828 1.00 0.00 C ATOM 370 CG GLN B 4 3.938 10.581 -12.784 1.00 0.00 C ATOM 371 CD GLN B 4 3.681 11.672 -13.837 1.00 0.00 C ATOM 372 OE1 GLN B 4 3.031 12.666 -13.581 1.00 0.00 O ATOM 373 NE2 GLN B 4 4.176 11.534 -15.037 1.00 0.00 N ATOM 0 H GLN B 4 6.270 11.998 -9.544 1.00 0.00 H new ATOM 0 HA GLN B 4 4.713 13.097 -11.917 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.023 10.974 -12.389 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.176 10.214 -11.055 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.184 9.643 -13.282 1.00 0.00 H new ATOM 0 HG3 GLN B 4 3.029 10.407 -12.209 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.724 10.706 -15.270 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.014 12.254 -15.741 1.00 0.00 H new ATOM 382 N HIS B 5 2.603 11.994 -10.469 1.00 0.00 N ATOM 383 CA HIS B 5 1.403 11.989 -9.659 1.00 0.00 C ATOM 384 C HIS B 5 1.237 10.479 -9.439 1.00 0.00 C ATOM 385 O HIS B 5 1.521 9.615 -10.245 1.00 0.00 O ATOM 386 CB HIS B 5 0.300 12.668 -10.525 1.00 0.00 C ATOM 387 CG HIS B 5 0.868 14.004 -11.043 1.00 0.00 C ATOM 388 ND1 HIS B 5 0.513 14.578 -12.145 1.00 0.00 N ATOM 389 CD2 HIS B 5 1.829 14.859 -10.519 1.00 0.00 C ATOM 390 CE1 HIS B 5 1.178 15.677 -12.304 1.00 0.00 C ATOM 391 NE2 HIS B 5 2.009 15.892 -11.315 1.00 0.00 N ATOM 0 H HIS B 5 2.447 11.594 -11.394 1.00 0.00 H new ATOM 0 HA HIS B 5 1.391 12.522 -8.708 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.017 12.024 -11.358 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.600 12.838 -9.934 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.355 14.699 -9.589 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.062 16.337 -13.151 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.648 16.678 -11.190 1.00 0.00 H new ATOM 399 N LEU B 6 0.754 10.307 -8.272 1.00 0.00 N ATOM 400 CA LEU B 6 0.423 9.011 -7.603 1.00 0.00 C ATOM 401 C LEU B 6 -1.036 8.532 -7.671 1.00 0.00 C ATOM 402 O LEU B 6 -1.769 8.641 -6.708 1.00 0.00 O ATOM 403 CB LEU B 6 0.843 9.151 -6.136 1.00 0.00 C ATOM 404 CG LEU B 6 2.377 9.262 -5.987 1.00 0.00 C ATOM 405 CD1 LEU B 6 2.643 9.501 -4.492 1.00 0.00 C ATOM 406 CD2 LEU B 6 3.079 7.946 -6.415 1.00 0.00 C ATOM 0 H LEU B 6 0.545 11.103 -7.670 1.00 0.00 H new ATOM 0 HA LEU B 6 0.962 8.243 -8.157 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.371 10.034 -5.705 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.484 8.290 -5.571 1.00 0.00 H new ATOM 0 HG LEU B 6 2.762 10.064 -6.617 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.716 9.588 -4.323 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.150 10.421 -4.177 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.252 8.664 -3.914 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.157 8.055 -6.299 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.728 7.126 -5.789 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.846 7.732 -7.458 1.00 0.00 H new ATOM 418 N CYS B 7 -1.391 8.021 -8.821 1.00 0.00 N ATOM 419 CA CYS B 7 -2.774 7.492 -9.069 1.00 0.00 C ATOM 420 C CYS B 7 -2.618 6.032 -9.577 1.00 0.00 C ATOM 421 O CYS B 7 -1.586 5.706 -10.128 1.00 0.00 O ATOM 422 CB CYS B 7 -3.455 8.455 -10.102 1.00 0.00 C ATOM 423 SG CYS B 7 -3.906 10.108 -9.506 1.00 0.00 S ATOM 0 H CYS B 7 -0.765 7.945 -9.623 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.408 7.463 -8.183 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.782 8.572 -10.952 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.357 7.970 -10.474 1.00 0.00 H new ATOM 428 N GLY B 8 -3.630 5.214 -9.375 1.00 0.00 N ATOM 429 CA GLY B 8 -3.661 3.756 -9.788 1.00 0.00 C ATOM 430 C GLY B 8 -2.378 3.099 -10.404 1.00 0.00 C ATOM 431 O GLY B 8 -1.731 2.385 -9.665 1.00 0.00 O ATOM 0 H GLY B 8 -4.489 5.513 -8.913 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.936 3.174 -8.909 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.467 3.639 -10.512 1.00 0.00 H new ATOM 435 N SER B 9 -2.007 3.304 -11.656 1.00 0.00 N ATOM 436 CA SER B 9 -0.772 2.661 -12.230 1.00 0.00 C ATOM 437 C SER B 9 0.498 2.499 -11.383 1.00 0.00 C ATOM 438 O SER B 9 1.186 1.504 -11.485 1.00 0.00 O ATOM 439 CB SER B 9 -0.363 3.423 -13.523 1.00 0.00 C ATOM 440 OG SER B 9 -1.399 3.128 -14.457 1.00 0.00 O ATOM 0 H SER B 9 -2.516 3.898 -12.311 1.00 0.00 H new ATOM 0 HA SER B 9 -1.114 1.634 -12.359 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.285 4.495 -13.343 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.608 3.090 -13.889 1.00 0.00 H new ATOM 0 HG SER B 9 -1.212 3.579 -15.307 1.00 0.00 H new ATOM 446 N HIS B 10 0.754 3.470 -10.555 1.00 0.00 N ATOM 447 CA HIS B 10 1.978 3.440 -9.697 1.00 0.00 C ATOM 448 C HIS B 10 1.746 2.932 -8.293 1.00 0.00 C ATOM 449 O HIS B 10 2.646 2.333 -7.736 1.00 0.00 O ATOM 450 CB HIS B 10 2.576 4.855 -9.620 1.00 0.00 C ATOM 451 CG HIS B 10 2.614 5.437 -11.036 1.00 0.00 C ATOM 452 ND1 HIS B 10 1.579 5.919 -11.640 1.00 0.00 N ATOM 453 CD2 HIS B 10 3.642 5.576 -11.954 1.00 0.00 C ATOM 454 CE1 HIS B 10 1.913 6.328 -12.822 1.00 0.00 C ATOM 455 NE2 HIS B 10 3.188 6.134 -13.059 1.00 0.00 N ATOM 0 H HIS B 10 0.164 4.293 -10.432 1.00 0.00 H new ATOM 0 HA HIS B 10 2.660 2.734 -10.171 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.975 5.486 -8.966 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.580 4.821 -9.196 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.665 5.272 -11.789 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.226 6.774 -13.526 1.00 0.00 H new ATOM 0 HE2 HIS B 10 3.710 6.363 -13.905 1.00 0.00 H new ATOM 463 N LEU B 11 0.575 3.152 -7.742 1.00 0.00 N ATOM 464 CA LEU B 11 0.356 2.647 -6.356 1.00 0.00 C ATOM 465 C LEU B 11 0.154 1.146 -6.496 1.00 0.00 C ATOM 466 O LEU B 11 0.548 0.411 -5.613 1.00 0.00 O ATOM 467 CB LEU B 11 -0.907 3.260 -5.692 1.00 0.00 C ATOM 468 CG LEU B 11 -0.946 4.797 -5.764 1.00 0.00 C ATOM 469 CD1 LEU B 11 -2.283 5.243 -5.141 1.00 0.00 C ATOM 470 CD2 LEU B 11 0.211 5.411 -4.948 1.00 0.00 C ATOM 0 H LEU B 11 -0.209 3.640 -8.174 1.00 0.00 H new ATOM 0 HA LEU B 11 1.204 2.916 -5.726 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.796 2.858 -6.177 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.947 2.951 -4.648 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.848 5.126 -6.799 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.354 6.330 -5.171 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.109 4.810 -5.705 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.333 4.905 -4.106 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.165 6.498 -5.012 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.123 5.105 -3.905 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.163 5.064 -5.349 1.00 0.00 H new ATOM 482 N VAL B 12 -0.437 0.718 -7.594 1.00 0.00 N ATOM 483 CA VAL B 12 -0.644 -0.738 -7.760 1.00 0.00 C ATOM 484 C VAL B 12 0.705 -1.347 -8.130 1.00 0.00 C ATOM 485 O VAL B 12 1.074 -2.334 -7.533 1.00 0.00 O ATOM 486 CB VAL B 12 -1.708 -1.024 -8.885 1.00 0.00 C ATOM 487 CG1 VAL B 12 -1.481 -2.418 -9.514 1.00 0.00 C ATOM 488 CG2 VAL B 12 -3.088 -1.106 -8.212 1.00 0.00 C ATOM 0 H VAL B 12 -0.772 1.307 -8.356 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.024 -1.178 -6.838 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.632 -0.241 -9.640 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.228 -2.594 -10.288 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -0.485 -2.461 -9.954 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.570 -3.184 -8.743 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.850 -1.304 -8.966 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.087 -1.911 -7.477 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.307 -0.161 -7.715 1.00 0.00 H new ATOM 498 N GLU B 13 1.430 -0.777 -9.065 1.00 0.00 N ATOM 499 CA GLU B 13 2.738 -1.435 -9.376 1.00 0.00 C ATOM 500 C GLU B 13 3.658 -1.442 -8.133 1.00 0.00 C ATOM 501 O GLU B 13 4.435 -2.360 -7.959 1.00 0.00 O ATOM 502 CB GLU B 13 3.403 -0.689 -10.569 1.00 0.00 C ATOM 503 CG GLU B 13 4.268 -1.712 -11.355 1.00 0.00 C ATOM 504 CD GLU B 13 4.817 -1.071 -12.643 1.00 0.00 C ATOM 505 OE1 GLU B 13 5.636 -0.174 -12.512 1.00 0.00 O ATOM 506 OE2 GLU B 13 4.386 -1.522 -13.692 1.00 0.00 O ATOM 0 H GLU B 13 1.194 0.061 -9.596 1.00 0.00 H new ATOM 0 HA GLU B 13 2.569 -2.475 -9.655 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.643 -0.255 -11.218 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.020 0.133 -10.207 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.093 -2.055 -10.731 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.670 -2.589 -11.604 1.00 0.00 H new ATOM 513 N ALA B 14 3.531 -0.442 -7.295 1.00 0.00 N ATOM 514 CA ALA B 14 4.389 -0.373 -6.068 1.00 0.00 C ATOM 515 C ALA B 14 3.943 -1.329 -4.946 1.00 0.00 C ATOM 516 O ALA B 14 4.772 -2.011 -4.391 1.00 0.00 O ATOM 517 CB ALA B 14 4.376 1.071 -5.546 1.00 0.00 C ATOM 0 H ALA B 14 2.872 0.329 -7.406 1.00 0.00 H new ATOM 0 HA ALA B 14 5.392 -0.688 -6.356 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.996 1.140 -4.652 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.769 1.739 -6.313 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.354 1.360 -5.302 1.00 0.00 H new ATOM 523 N LEU B 15 2.668 -1.389 -4.633 1.00 0.00 N ATOM 524 CA LEU B 15 2.219 -2.315 -3.534 1.00 0.00 C ATOM 525 C LEU B 15 2.612 -3.758 -3.894 1.00 0.00 C ATOM 526 O LEU B 15 3.118 -4.509 -3.079 1.00 0.00 O ATOM 527 CB LEU B 15 0.644 -2.101 -3.350 1.00 0.00 C ATOM 528 CG LEU B 15 -0.098 -2.885 -2.257 1.00 0.00 C ATOM 529 CD1 LEU B 15 -1.579 -2.829 -2.638 1.00 0.00 C ATOM 530 CD2 LEU B 15 0.411 -4.304 -2.031 1.00 0.00 C ATOM 0 H LEU B 15 1.928 -0.848 -5.081 1.00 0.00 H new ATOM 0 HA LEU B 15 2.703 -2.102 -2.581 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.477 -1.040 -3.163 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.168 -2.336 -4.302 1.00 0.00 H new ATOM 0 HG LEU B 15 0.083 -2.426 -1.285 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.166 -3.371 -1.897 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.907 -1.790 -2.672 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.720 -3.286 -3.618 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.173 -4.779 -1.242 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.310 -4.878 -2.952 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.460 -4.272 -1.737 1.00 0.00 H new ATOM 542 N TYR B 16 2.394 -4.085 -5.131 1.00 0.00 N ATOM 543 CA TYR B 16 2.707 -5.440 -5.630 1.00 0.00 C ATOM 544 C TYR B 16 4.238 -5.619 -5.756 1.00 0.00 C ATOM 545 O TYR B 16 4.703 -6.737 -5.876 1.00 0.00 O ATOM 546 CB TYR B 16 1.956 -5.565 -6.964 1.00 0.00 C ATOM 547 CG TYR B 16 0.424 -5.675 -6.697 1.00 0.00 C ATOM 548 CD1 TYR B 16 -0.339 -4.603 -6.259 1.00 0.00 C ATOM 549 CD2 TYR B 16 -0.218 -6.878 -6.894 1.00 0.00 C ATOM 550 CE1 TYR B 16 -1.693 -4.737 -6.036 1.00 0.00 C ATOM 551 CE2 TYR B 16 -1.578 -7.022 -6.668 1.00 0.00 C ATOM 552 CZ TYR B 16 -2.326 -5.947 -6.237 1.00 0.00 C ATOM 553 OH TYR B 16 -3.681 -6.090 -6.009 1.00 0.00 O ATOM 0 H TYR B 16 2.003 -3.454 -5.831 1.00 0.00 H new ATOM 0 HA TYR B 16 2.388 -6.234 -4.955 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.164 -4.699 -7.592 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.304 -6.443 -7.507 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.135 -3.648 -6.090 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.353 -7.730 -7.233 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.265 -3.885 -5.700 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.053 -7.978 -6.830 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.052 -6.743 -6.639 1.00 0.00 H new ATOM 563 N LEU B 17 4.953 -4.513 -5.716 1.00 0.00 N ATOM 564 CA LEU B 17 6.450 -4.522 -5.816 1.00 0.00 C ATOM 565 C LEU B 17 7.109 -4.573 -4.410 1.00 0.00 C ATOM 566 O LEU B 17 8.195 -5.108 -4.286 1.00 0.00 O ATOM 567 CB LEU B 17 6.908 -3.228 -6.584 1.00 0.00 C ATOM 568 CG LEU B 17 8.449 -3.123 -6.748 1.00 0.00 C ATOM 569 CD1 LEU B 17 9.007 -4.349 -7.500 1.00 0.00 C ATOM 570 CD2 LEU B 17 8.788 -1.843 -7.541 1.00 0.00 C ATOM 0 H LEU B 17 4.548 -3.582 -5.616 1.00 0.00 H new ATOM 0 HA LEU B 17 6.766 -5.414 -6.357 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.443 -3.216 -7.570 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.546 -2.350 -6.050 1.00 0.00 H new ATOM 0 HG LEU B 17 8.903 -3.087 -5.758 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.088 -4.252 -7.602 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.775 -5.255 -6.941 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.553 -4.407 -8.489 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.869 -1.764 -7.659 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.318 -1.888 -8.523 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.417 -0.972 -7.001 1.00 0.00 H new ATOM 582 N VAL B 18 6.461 -4.034 -3.403 1.00 0.00 N ATOM 583 CA VAL B 18 7.035 -4.041 -2.019 1.00 0.00 C ATOM 584 C VAL B 18 6.807 -5.381 -1.304 1.00 0.00 C ATOM 585 O VAL B 18 7.725 -5.850 -0.664 1.00 0.00 O ATOM 586 CB VAL B 18 6.389 -2.898 -1.179 1.00 0.00 C ATOM 587 CG1 VAL B 18 7.005 -2.908 0.239 1.00 0.00 C ATOM 588 CG2 VAL B 18 6.688 -1.525 -1.809 1.00 0.00 C ATOM 0 H VAL B 18 5.549 -3.585 -3.483 1.00 0.00 H new ATOM 0 HA VAL B 18 8.110 -3.888 -2.111 1.00 0.00 H new ATOM 0 HB VAL B 18 5.312 -3.060 -1.146 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.559 -2.111 0.835 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.809 -3.869 0.714 1.00 0.00 H new ATOM 0 HG13 VAL B 18 8.081 -2.750 0.169 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.228 -0.741 -1.208 1.00 0.00 H new ATOM 0 HG22 VAL B 18 7.766 -1.369 -1.846 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.282 -1.492 -2.820 1.00 0.00 H new ATOM 598 N CYS B 19 5.626 -5.951 -1.422 1.00 0.00 N ATOM 599 CA CYS B 19 5.315 -7.261 -0.756 1.00 0.00 C ATOM 600 C CYS B 19 6.425 -8.301 -0.939 1.00 0.00 C ATOM 601 O CYS B 19 6.514 -9.255 -0.189 1.00 0.00 O ATOM 602 CB CYS B 19 3.974 -7.813 -1.314 1.00 0.00 C ATOM 603 SG CYS B 19 2.449 -7.046 -0.711 1.00 0.00 S ATOM 0 H CYS B 19 4.854 -5.557 -1.960 1.00 0.00 H new ATOM 0 HA CYS B 19 5.235 -7.073 0.315 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.994 -7.716 -2.400 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.928 -8.879 -1.090 1.00 0.00 H new ATOM 608 N GLY B 20 7.231 -8.066 -1.944 1.00 0.00 N ATOM 609 CA GLY B 20 8.373 -8.983 -2.259 1.00 0.00 C ATOM 610 C GLY B 20 8.095 -9.608 -3.621 1.00 0.00 C ATOM 611 O GLY B 20 8.279 -10.800 -3.781 1.00 0.00 O ATOM 0 H GLY B 20 7.146 -7.265 -2.570 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.314 -8.433 -2.274 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.467 -9.755 -1.495 1.00 0.00 H new ATOM 615 N GLU B 21 7.667 -8.800 -4.573 1.00 0.00 N ATOM 616 CA GLU B 21 7.358 -9.314 -5.942 1.00 0.00 C ATOM 617 C GLU B 21 6.265 -10.396 -5.800 1.00 0.00 C ATOM 618 O GLU B 21 6.409 -11.522 -6.234 1.00 0.00 O ATOM 619 CB GLU B 21 8.657 -9.904 -6.588 1.00 0.00 C ATOM 620 CG GLU B 21 9.745 -8.801 -6.818 1.00 0.00 C ATOM 621 CD GLU B 21 10.258 -8.198 -5.495 1.00 0.00 C ATOM 622 OE1 GLU B 21 10.842 -8.952 -4.734 1.00 0.00 O ATOM 623 OE2 GLU B 21 10.037 -7.012 -5.313 1.00 0.00 O ATOM 0 H GLU B 21 7.520 -7.798 -4.451 1.00 0.00 H new ATOM 0 HA GLU B 21 7.000 -8.515 -6.591 1.00 0.00 H new ATOM 0 HB2 GLU B 21 9.061 -10.684 -5.943 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.409 -10.374 -7.540 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.583 -9.230 -7.368 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.329 -8.008 -7.439 1.00 0.00 H new ATOM 630 N ARG B 22 5.189 -9.974 -5.182 1.00 0.00 N ATOM 631 CA ARG B 22 4.001 -10.856 -4.935 1.00 0.00 C ATOM 632 C ARG B 22 2.814 -10.246 -5.700 1.00 0.00 C ATOM 633 O ARG B 22 2.817 -9.068 -6.002 1.00 0.00 O ATOM 634 CB ARG B 22 3.705 -10.890 -3.411 1.00 0.00 C ATOM 635 CG ARG B 22 2.509 -11.824 -3.010 1.00 0.00 C ATOM 636 CD ARG B 22 2.710 -13.336 -3.322 1.00 0.00 C ATOM 637 NE ARG B 22 2.616 -13.596 -4.803 1.00 0.00 N ATOM 638 CZ ARG B 22 1.585 -14.180 -5.371 1.00 0.00 C ATOM 639 NH1 ARG B 22 0.618 -14.716 -4.671 1.00 0.00 N ATOM 640 NH2 ARG B 22 1.558 -14.205 -6.677 1.00 0.00 N ATOM 0 H ARG B 22 5.081 -9.024 -4.827 1.00 0.00 H new ATOM 0 HA ARG B 22 4.182 -11.876 -5.274 1.00 0.00 H new ATOM 0 HB2 ARG B 22 4.601 -11.220 -2.885 1.00 0.00 H new ATOM 0 HB3 ARG B 22 3.490 -9.877 -3.071 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.325 -11.712 -1.941 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.612 -11.480 -3.526 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.682 -13.662 -2.952 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.957 -13.923 -2.797 1.00 0.00 H new ATOM 0 HE ARG B 22 3.393 -13.304 -5.396 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.650 -14.688 -3.652 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.168 -15.162 -5.144 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.317 -13.782 -7.211 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.778 -14.647 -7.163 1.00 0.00 H new ATOM 654 N GLY B 23 1.831 -11.067 -5.980 1.00 0.00 N ATOM 655 CA GLY B 23 0.620 -10.607 -6.723 1.00 0.00 C ATOM 656 C GLY B 23 -0.752 -11.019 -6.153 1.00 0.00 C ATOM 657 O GLY B 23 -1.609 -11.330 -6.958 1.00 0.00 O ATOM 0 H GLY B 23 1.819 -12.053 -5.720 1.00 0.00 H new ATOM 0 HA2 GLY B 23 0.650 -9.519 -6.779 1.00 0.00 H new ATOM 0 HA3 GLY B 23 0.688 -10.980 -7.745 1.00 0.00 H new ATOM 661 N PHE B 24 -0.915 -11.016 -4.847 1.00 0.00 N ATOM 662 CA PHE B 24 -2.211 -11.391 -4.175 1.00 0.00 C ATOM 663 C PHE B 24 -3.488 -11.367 -5.074 1.00 0.00 C ATOM 664 O PHE B 24 -4.193 -12.358 -5.113 1.00 0.00 O ATOM 665 CB PHE B 24 -2.353 -10.449 -2.881 1.00 0.00 C ATOM 666 CG PHE B 24 -2.113 -8.914 -3.032 1.00 0.00 C ATOM 667 CD1 PHE B 24 -0.957 -8.381 -3.570 1.00 0.00 C ATOM 668 CD2 PHE B 24 -3.112 -8.066 -2.589 1.00 0.00 C ATOM 669 CE1 PHE B 24 -0.810 -7.023 -3.662 1.00 0.00 C ATOM 670 CE2 PHE B 24 -2.963 -6.709 -2.680 1.00 0.00 C ATOM 671 CZ PHE B 24 -1.810 -6.195 -3.220 1.00 0.00 C ATOM 0 H PHE B 24 -0.175 -10.759 -4.194 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.154 -12.446 -3.907 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.358 -10.587 -2.482 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.657 -10.818 -2.127 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.171 -9.035 -3.917 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.017 -8.478 -2.168 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.092 -6.604 -4.082 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.744 -6.049 -2.331 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.689 -5.125 -3.298 1.00 0.00 H new ATOM 681 N PHE B 25 -3.752 -10.273 -5.756 1.00 0.00 N ATOM 682 CA PHE B 25 -4.953 -10.173 -6.648 1.00 0.00 C ATOM 683 C PHE B 25 -4.593 -9.155 -7.759 1.00 0.00 C ATOM 684 O PHE B 25 -5.054 -8.033 -7.788 1.00 0.00 O ATOM 685 CB PHE B 25 -6.186 -9.692 -5.829 1.00 0.00 C ATOM 686 CG PHE B 25 -7.533 -9.907 -6.587 1.00 0.00 C ATOM 687 CD1 PHE B 25 -7.658 -10.667 -7.747 1.00 0.00 C ATOM 688 CD2 PHE B 25 -8.681 -9.324 -6.072 1.00 0.00 C ATOM 689 CE1 PHE B 25 -8.888 -10.834 -8.359 1.00 0.00 C ATOM 690 CE2 PHE B 25 -9.909 -9.486 -6.684 1.00 0.00 C ATOM 691 CZ PHE B 25 -10.017 -10.240 -7.828 1.00 0.00 C ATOM 0 H PHE B 25 -3.175 -9.432 -5.730 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.212 -11.139 -7.082 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.218 -10.227 -4.880 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.071 -8.634 -5.594 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.783 -11.133 -8.175 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.614 -8.730 -5.172 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.966 -11.431 -9.256 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.787 -9.019 -6.262 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.976 -10.367 -8.308 1.00 0.00 H new