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= -0.202 USER MOD Set 1.2: B 10 HIS : no HD1:sc= -0.442 K(o=-0.64,f=0.46) USER MOD Set 2.1: B 4 GLN : amide:sc= -0.664 K(o=-0.67,f=-0.088) USER MOD Set 2.2: B 5 HIS : no HD1:sc=-0.00548 K(o=-0.67,f=-0.088) USER MOD Set 3.1: A 8 THR OG1 : rot -136:sc= 0.28 USER MOD Set 3.2: A 9 SER OG : rot 180:sc= 0.124 USER MOD Set 3.3: A 15 GLN : amide:sc= 0.433 X(o=0.84,f=0.44) USER MOD Single : A 5 GLN : amide:sc= 0.177 K(o=0.18,f=-7.2!) 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= -1.48 K(o=-1.5,f=-0.38) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.491 K(o=-0.49,f=-2.3!) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.439 K(o=-0.44,f=-0.99) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N GLN A 5 -7.978 5.979 -7.397 1.00 0.00 N ATOM 61 CA GLN A 5 -7.901 7.425 -6.981 1.00 0.00 C ATOM 62 C GLN A 5 -6.380 7.645 -6.851 1.00 0.00 C ATOM 63 O GLN A 5 -5.626 6.686 -6.842 1.00 0.00 O ATOM 64 CB GLN A 5 -8.615 7.709 -5.584 1.00 0.00 C ATOM 65 CG GLN A 5 -8.669 9.247 -5.223 1.00 0.00 C ATOM 66 CD GLN A 5 -9.052 10.164 -6.408 1.00 0.00 C ATOM 67 OE1 GLN A 5 -8.253 10.433 -7.282 1.00 0.00 O ATOM 68 NE2 GLN A 5 -10.252 10.671 -6.487 1.00 0.00 N ATOM 0 HA GLN A 5 -8.404 8.085 -7.688 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.630 7.312 -5.613 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.085 7.174 -4.796 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.388 9.394 -4.417 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.695 9.553 -4.841 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.943 10.461 -5.766 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.499 11.277 -7.269 1.00 0.00 H new ATOM 77 N CYS A 6 -5.951 8.877 -6.745 1.00 0.00 N ATOM 78 CA CYS A 6 -4.484 9.145 -6.633 1.00 0.00 C ATOM 79 C CYS A 6 -4.092 9.593 -5.228 1.00 0.00 C ATOM 80 O CYS A 6 -4.817 10.320 -4.572 1.00 0.00 O ATOM 81 CB CYS A 6 -4.124 10.232 -7.645 1.00 0.00 C ATOM 82 SG CYS A 6 -4.784 10.087 -9.326 1.00 0.00 S ATOM 0 H CYS A 6 -6.548 9.704 -6.731 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.939 8.224 -6.838 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.454 11.188 -7.239 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.037 10.274 -7.716 1.00 0.00 H new ATOM 87 N CYS A 7 -2.927 9.127 -4.837 1.00 0.00 N ATOM 88 CA CYS A 7 -2.295 9.399 -3.509 1.00 0.00 C ATOM 89 C CYS A 7 -3.418 9.228 -2.453 1.00 0.00 C ATOM 90 O CYS A 7 -3.568 9.989 -1.521 1.00 0.00 O ATOM 91 CB CYS A 7 -1.703 10.854 -3.549 1.00 0.00 C ATOM 92 SG CYS A 7 0.008 11.137 -3.019 1.00 0.00 S ATOM 0 H CYS A 7 -2.354 8.528 -5.432 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.475 8.724 -3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.791 11.214 -4.574 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.344 11.485 -2.933 1.00 0.00 H new ATOM 97 N THR A 8 -4.149 8.173 -2.729 1.00 0.00 N ATOM 98 CA THR A 8 -5.329 7.650 -1.972 1.00 0.00 C ATOM 99 C THR A 8 -5.711 8.291 -0.635 1.00 0.00 C ATOM 100 O THR A 8 -6.841 8.693 -0.441 1.00 0.00 O ATOM 101 CB THR A 8 -5.088 6.139 -1.759 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.825 6.068 -1.100 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.845 5.429 -3.109 1.00 0.00 C ATOM 0 H THR A 8 -3.943 7.595 -3.544 1.00 0.00 H new ATOM 0 HA THR A 8 -6.186 7.909 -2.595 1.00 0.00 H new ATOM 0 HB THR A 8 -5.933 5.692 -1.235 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.286 5.355 -1.501 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.677 4.366 -2.936 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.716 5.559 -3.751 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.969 5.860 -3.594 1.00 0.00 H new ATOM 111 N SER A 9 -4.749 8.352 0.242 1.00 0.00 N ATOM 112 CA SER A 9 -4.972 8.944 1.590 1.00 0.00 C ATOM 113 C SER A 9 -3.757 9.740 2.057 1.00 0.00 C ATOM 114 O SER A 9 -3.827 10.936 2.260 1.00 0.00 O ATOM 115 CB SER A 9 -5.305 7.760 2.543 1.00 0.00 C ATOM 116 OG SER A 9 -4.284 6.791 2.326 1.00 0.00 O ATOM 0 H SER A 9 -3.802 8.011 0.079 1.00 0.00 H new ATOM 0 HA SER A 9 -5.794 9.659 1.575 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.320 8.087 3.583 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.290 7.347 2.325 1.00 0.00 H new ATOM 0 HG SER A 9 -4.440 6.016 2.905 1.00 0.00 H new ATOM 122 N ILE A 10 -2.681 9.016 2.210 1.00 0.00 N ATOM 123 CA ILE A 10 -1.389 9.611 2.668 1.00 0.00 C ATOM 124 C ILE A 10 -0.220 9.084 1.805 1.00 0.00 C ATOM 125 O ILE A 10 0.911 9.389 2.122 1.00 0.00 O ATOM 126 CB ILE A 10 -1.162 9.230 4.176 1.00 0.00 C ATOM 127 CG1 ILE A 10 -2.525 9.291 4.941 1.00 0.00 C ATOM 128 CG2 ILE A 10 -0.164 10.243 4.814 1.00 0.00 C ATOM 129 CD1 ILE A 10 -2.356 8.954 6.435 1.00 0.00 C ATOM 0 H ILE A 10 -2.642 8.012 2.033 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.429 10.695 2.564 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.755 8.221 4.242 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.955 10.287 4.839 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.228 8.592 4.488 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.002 9.984 5.860 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.785 10.204 4.280 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.576 11.250 4.749 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.325 9.007 6.932 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.950 7.947 6.537 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.673 9.669 6.894 1.00 0.00 H new ATOM 141 N CYS A 11 -0.512 8.336 0.755 1.00 0.00 N ATOM 142 CA CYS A 11 0.560 7.764 -0.151 1.00 0.00 C ATOM 143 C CYS A 11 1.911 7.571 0.593 1.00 0.00 C ATOM 144 O CYS A 11 2.917 8.179 0.277 1.00 0.00 O ATOM 145 CB CYS A 11 0.704 8.732 -1.360 1.00 0.00 C ATOM 146 SG CYS A 11 0.238 10.466 -1.128 1.00 0.00 S ATOM 0 H CYS A 11 -1.464 8.092 0.481 1.00 0.00 H new ATOM 0 HA CYS A 11 0.271 6.769 -0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.744 8.707 -1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.105 8.333 -2.179 1.00 0.00 H new ATOM 151 N SER A 12 1.850 6.697 1.578 1.00 0.00 N ATOM 152 CA SER A 12 3.029 6.357 2.437 1.00 0.00 C ATOM 153 C SER A 12 3.318 4.841 2.463 1.00 0.00 C ATOM 154 O SER A 12 2.422 4.023 2.456 1.00 0.00 O ATOM 155 CB SER A 12 2.742 6.872 3.869 1.00 0.00 C ATOM 156 OG SER A 12 1.604 6.147 4.310 1.00 0.00 O ATOM 0 H SER A 12 1.000 6.191 1.826 1.00 0.00 H new ATOM 0 HA SER A 12 3.916 6.835 2.021 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.595 6.702 4.526 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.549 7.945 3.869 1.00 0.00 H new ATOM 0 HG SER A 12 1.370 6.428 5.219 1.00 0.00 H new ATOM 162 N LEU A 13 4.589 4.546 2.489 1.00 0.00 N ATOM 163 CA LEU A 13 5.126 3.144 2.521 1.00 0.00 C ATOM 164 C LEU A 13 4.478 2.064 3.393 1.00 0.00 C ATOM 165 O LEU A 13 4.391 0.930 2.971 1.00 0.00 O ATOM 166 CB LEU A 13 6.658 3.207 2.864 1.00 0.00 C ATOM 167 CG LEU A 13 7.113 4.269 3.918 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.787 3.851 5.376 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.646 4.407 3.814 1.00 0.00 C ATOM 0 H LEU A 13 5.320 5.257 2.489 1.00 0.00 H new ATOM 0 HA LEU A 13 4.872 2.793 1.521 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.965 2.224 3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.204 3.394 1.939 1.00 0.00 H new ATOM 0 HG LEU A 13 6.581 5.196 3.704 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.126 4.627 6.062 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.711 3.717 5.484 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.295 2.915 5.608 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.995 5.143 4.539 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.113 3.444 4.021 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.915 4.732 2.809 1.00 0.00 H new ATOM 181 N TYR A 14 4.038 2.415 4.564 1.00 0.00 N ATOM 182 CA TYR A 14 3.396 1.396 5.464 1.00 0.00 C ATOM 183 C TYR A 14 2.152 0.826 4.761 1.00 0.00 C ATOM 184 O TYR A 14 1.769 -0.308 4.973 1.00 0.00 O ATOM 185 CB TYR A 14 3.012 2.073 6.799 1.00 0.00 C ATOM 186 CG TYR A 14 3.254 1.082 7.953 1.00 0.00 C ATOM 187 CD1 TYR A 14 2.547 -0.106 8.051 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.206 1.366 8.919 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.784 -0.985 9.087 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.441 0.485 9.956 1.00 0.00 C ATOM 191 CZ TYR A 14 3.731 -0.695 10.045 1.00 0.00 C ATOM 192 OH TYR A 14 3.973 -1.566 11.087 1.00 0.00 O ATOM 0 H TYR A 14 4.090 3.359 4.946 1.00 0.00 H new ATOM 0 HA TYR A 14 4.087 0.579 5.674 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.605 2.975 6.947 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.966 2.379 6.779 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.802 -0.346 7.307 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.770 2.285 8.860 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.224 -1.906 9.148 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.185 0.721 10.702 1.00 0.00 H new ATOM 0 HH TYR A 14 4.674 -1.198 11.665 1.00 0.00 H new ATOM 202 N GLN A 15 1.557 1.651 3.938 1.00 0.00 N ATOM 203 CA GLN A 15 0.347 1.232 3.187 1.00 0.00 C ATOM 204 C GLN A 15 0.798 0.141 2.203 1.00 0.00 C ATOM 205 O GLN A 15 0.055 -0.793 1.967 1.00 0.00 O ATOM 206 CB GLN A 15 -0.230 2.487 2.462 1.00 0.00 C ATOM 207 CG GLN A 15 -1.521 2.173 1.699 1.00 0.00 C ATOM 208 CD GLN A 15 -1.837 3.355 0.764 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.145 3.580 -0.210 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.855 4.129 1.012 1.00 0.00 N ATOM 0 H GLN A 15 1.865 2.606 3.756 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.440 0.830 3.825 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.425 3.270 3.195 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.514 2.878 1.768 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.407 1.255 1.123 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.343 2.012 2.396 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.444 3.952 1.826 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.063 4.912 0.393 1.00 0.00 H new ATOM 219 N LEU A 16 1.998 0.255 1.670 1.00 0.00 N ATOM 220 CA LEU A 16 2.464 -0.783 0.703 1.00 0.00 C ATOM 221 C LEU A 16 2.935 -1.999 1.521 1.00 0.00 C ATOM 222 O LEU A 16 2.956 -3.112 1.035 1.00 0.00 O ATOM 223 CB LEU A 16 3.630 -0.205 -0.142 1.00 0.00 C ATOM 224 CG LEU A 16 3.267 1.172 -0.807 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.537 1.690 -1.520 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.153 1.029 -1.859 1.00 0.00 C ATOM 0 H LEU A 16 2.659 1.008 1.861 1.00 0.00 H new ATOM 0 HA LEU A 16 1.665 -1.081 0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.507 -0.078 0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.900 -0.920 -0.919 1.00 0.00 H new ATOM 0 HG LEU A 16 2.914 1.853 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.323 2.647 -1.995 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.337 1.818 -0.791 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.848 0.971 -2.278 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.935 2.005 -2.293 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.480 0.348 -2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.254 0.633 -1.386 1.00 0.00 H new ATOM 238 N GLU A 17 3.306 -1.743 2.754 1.00 0.00 N ATOM 239 CA GLU A 17 3.778 -2.833 3.660 1.00 0.00 C ATOM 240 C GLU A 17 2.592 -3.723 4.082 1.00 0.00 C ATOM 241 O GLU A 17 2.790 -4.787 4.637 1.00 0.00 O ATOM 242 CB GLU A 17 4.455 -2.170 4.873 1.00 0.00 C ATOM 243 CG GLU A 17 5.857 -1.637 4.437 1.00 0.00 C ATOM 244 CD GLU A 17 6.460 -0.692 5.504 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.360 -1.022 6.676 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.996 0.322 5.086 1.00 0.00 O ATOM 0 H GLU A 17 3.301 -0.813 3.173 1.00 0.00 H new ATOM 0 HA GLU A 17 4.495 -3.480 3.154 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.840 -1.352 5.248 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.560 -2.888 5.686 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.531 -2.477 4.270 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.767 -1.107 3.489 1.00 0.00 H new ATOM 253 N ASN A 18 1.393 -3.260 3.798 1.00 0.00 N ATOM 254 CA ASN A 18 0.156 -4.039 4.149 1.00 0.00 C ATOM 255 C ASN A 18 0.132 -5.319 3.275 1.00 0.00 C ATOM 256 O ASN A 18 -0.595 -6.255 3.548 1.00 0.00 O ATOM 257 CB ASN A 18 -1.092 -3.172 3.843 1.00 0.00 C ATOM 258 CG ASN A 18 -2.426 -3.914 4.075 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.457 -3.515 3.569 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.478 -4.981 4.823 1.00 0.00 N ATOM 0 H ASN A 18 1.217 -2.369 3.334 1.00 0.00 H new ATOM 0 HA ASN A 18 0.154 -4.306 5.206 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.068 -2.280 4.469 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.047 -2.836 2.807 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.368 -5.458 4.970 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.629 -5.339 5.261 1.00 0.00 H new ATOM 267 N TYR A 19 0.939 -5.315 2.245 1.00 0.00 N ATOM 268 CA TYR A 19 1.017 -6.482 1.312 1.00 0.00 C ATOM 269 C TYR A 19 2.229 -7.378 1.604 1.00 0.00 C ATOM 270 O TYR A 19 2.337 -8.457 1.053 1.00 0.00 O ATOM 271 CB TYR A 19 1.065 -5.914 -0.111 1.00 0.00 C ATOM 272 CG TYR A 19 -0.224 -5.086 -0.315 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.379 -5.686 -0.776 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.258 -3.734 -0.027 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.536 -4.955 -0.946 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.414 -2.996 -0.197 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.567 -3.601 -0.659 1.00 0.00 C ATOM 278 OH TYR A 19 -3.730 -2.871 -0.839 1.00 0.00 O ATOM 0 H TYR A 19 1.558 -4.540 2.007 1.00 0.00 H new ATOM 0 HA TYR A 19 0.146 -7.124 1.442 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.949 -5.290 -0.247 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.126 -6.718 -0.845 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.376 -6.741 -1.006 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.634 -3.246 0.337 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.428 -5.445 -1.307 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.416 -1.941 0.033 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.572 -1.937 -0.588 1.00 0.00 H new ATOM 288 N CYS A 20 3.096 -6.902 2.463 1.00 0.00 N ATOM 289 CA CYS A 20 4.322 -7.673 2.848 1.00 0.00 C ATOM 290 C CYS A 20 4.150 -8.332 4.236 1.00 0.00 C ATOM 291 O CYS A 20 4.576 -9.459 4.394 1.00 0.00 O ATOM 292 CB CYS A 20 5.540 -6.712 2.833 1.00 0.00 C ATOM 293 SG CYS A 20 6.376 -6.483 1.243 1.00 0.00 S ATOM 0 H CYS A 20 3.005 -5.996 2.922 1.00 0.00 H new ATOM 0 HA CYS A 20 4.486 -8.477 2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.208 -5.736 3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.272 -7.079 3.552 1.00 0.00 H new ATOM 298 N ASN A 21 3.558 -7.664 5.205 1.00 0.00 N ATOM 299 CA ASN A 21 3.378 -8.300 6.561 1.00 0.00 C ATOM 300 C ASN A 21 1.893 -8.310 6.939 1.00 0.00 C ATOM 301 O ASN A 21 1.009 -8.039 6.149 1.00 0.00 O ATOM 302 CB ASN A 21 4.191 -7.511 7.658 1.00 0.00 C ATOM 303 CG ASN A 21 3.679 -6.081 7.912 1.00 0.00 C ATOM 304 OD1 ASN A 21 2.538 -5.868 8.272 1.00 0.00 O ATOM 305 ND2 ASN A 21 4.496 -5.080 7.740 1.00 0.00 N ATOM 0 H ASN A 21 3.194 -6.715 5.119 1.00 0.00 H new ATOM 0 HA ASN A 21 3.751 -9.323 6.512 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.155 -8.070 8.593 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.237 -7.463 7.355 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.176 -4.126 7.907 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.455 -5.251 7.438 1.00 0.00 H new ATOM 313 N PHE B 1 6.746 9.667 2.754 1.00 0.00 N ATOM 314 CA PHE B 1 5.488 10.287 2.244 1.00 0.00 C ATOM 315 C PHE B 1 5.804 11.424 1.257 1.00 0.00 C ATOM 316 O PHE B 1 6.449 12.389 1.609 1.00 0.00 O ATOM 317 CB PHE B 1 4.682 10.784 3.482 1.00 0.00 C ATOM 318 CG PHE B 1 3.692 11.920 3.188 1.00 0.00 C ATOM 319 CD1 PHE B 1 2.744 11.811 2.185 1.00 0.00 C ATOM 320 CD2 PHE B 1 3.740 13.072 3.954 1.00 0.00 C ATOM 321 CE1 PHE B 1 1.858 12.840 1.954 1.00 0.00 C ATOM 322 CE2 PHE B 1 2.852 14.100 3.722 1.00 0.00 C ATOM 323 CZ PHE B 1 1.910 13.983 2.719 1.00 0.00 C ATOM 0 H1 PHE B 1 6.511 8.902 3.418 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.290 9.279 1.957 1.00 0.00 H new ATOM 0 H3 PHE B 1 7.315 10.388 3.243 1.00 0.00 H new ATOM 0 HA PHE B 1 4.891 9.565 1.688 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.133 9.942 3.903 1.00 0.00 H new ATOM 0 HB3 PHE B 1 5.384 11.120 4.245 1.00 0.00 H new ATOM 0 HD1 PHE B 1 2.699 10.916 1.582 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.477 13.166 4.738 1.00 0.00 H new ATOM 0 HE1 PHE B 1 1.120 12.750 1.170 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.893 14.996 4.324 1.00 0.00 H new ATOM 0 HZ PHE B 1 1.214 14.788 2.535 1.00 0.00 H new ATOM 335 N VAL B 2 5.330 11.247 0.049 1.00 0.00 N ATOM 336 CA VAL B 2 5.545 12.252 -1.044 1.00 0.00 C ATOM 337 C VAL B 2 4.197 12.849 -1.486 1.00 0.00 C ATOM 338 O VAL B 2 3.166 12.586 -0.897 1.00 0.00 O ATOM 339 CB VAL B 2 6.224 11.572 -2.278 1.00 0.00 C ATOM 340 CG1 VAL B 2 7.612 11.007 -1.919 1.00 0.00 C ATOM 341 CG2 VAL B 2 5.320 10.432 -2.826 1.00 0.00 C ATOM 0 H VAL B 2 4.790 10.429 -0.234 1.00 0.00 H new ATOM 0 HA VAL B 2 6.190 13.042 -0.661 1.00 0.00 H new ATOM 0 HB VAL B 2 6.356 12.335 -3.046 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.054 10.542 -2.800 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.256 11.816 -1.574 1.00 0.00 H new ATOM 0 HG13 VAL B 2 7.509 10.263 -1.129 1.00 0.00 H new ATOM 0 HG21 VAL B 2 5.803 9.966 -3.685 1.00 0.00 H new ATOM 0 HG22 VAL B 2 5.164 9.685 -2.048 1.00 0.00 H new ATOM 0 HG23 VAL B 2 4.358 10.845 -3.130 1.00 0.00 H new ATOM 351 N ASN B 3 4.278 13.646 -2.518 1.00 0.00 N ATOM 352 CA ASN B 3 3.085 14.318 -3.108 1.00 0.00 C ATOM 353 C ASN B 3 3.223 14.264 -4.646 1.00 0.00 C ATOM 354 O ASN B 3 3.610 15.232 -5.274 1.00 0.00 O ATOM 355 CB ASN B 3 3.032 15.786 -2.589 1.00 0.00 C ATOM 356 CG ASN B 3 4.393 16.476 -2.766 1.00 0.00 C ATOM 357 OD1 ASN B 3 5.352 16.190 -2.077 1.00 0.00 O ATOM 358 ND2 ASN B 3 4.506 17.387 -3.690 1.00 0.00 N ATOM 0 H ASN B 3 5.154 13.866 -2.992 1.00 0.00 H new ATOM 0 HA ASN B 3 2.158 13.823 -2.819 1.00 0.00 H new ATOM 0 HB2 ASN B 3 2.265 16.340 -3.130 1.00 0.00 H new ATOM 0 HB3 ASN B 3 2.749 15.794 -1.536 1.00 0.00 H new ATOM 0 HD21 ASN B 3 5.399 17.859 -3.834 1.00 0.00 H new ATOM 0 HD22 ASN B 3 3.702 17.628 -4.269 1.00 0.00 H new ATOM 365 N GLN B 4 2.909 13.128 -5.216 1.00 0.00 N ATOM 366 CA GLN B 4 2.998 12.924 -6.695 1.00 0.00 C ATOM 367 C GLN B 4 1.575 12.553 -7.222 1.00 0.00 C ATOM 368 O GLN B 4 0.616 12.665 -6.481 1.00 0.00 O ATOM 369 CB GLN B 4 4.062 11.795 -6.873 1.00 0.00 C ATOM 370 CG GLN B 4 4.324 11.363 -8.343 1.00 0.00 C ATOM 371 CD GLN B 4 4.799 12.566 -9.162 1.00 0.00 C ATOM 372 OE1 GLN B 4 5.814 13.157 -8.861 1.00 0.00 O ATOM 373 NE2 GLN B 4 4.113 12.964 -10.199 1.00 0.00 N ATOM 0 H GLN B 4 2.585 12.309 -4.702 1.00 0.00 H new ATOM 0 HA GLN B 4 3.305 13.800 -7.266 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.002 12.131 -6.436 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.741 10.922 -6.305 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.075 10.573 -8.371 1.00 0.00 H new ATOM 0 HG3 GLN B 4 3.413 10.952 -8.778 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.257 12.475 -10.463 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.433 13.764 -10.746 1.00 0.00 H new ATOM 382 N HIS B 5 1.463 12.131 -8.466 1.00 0.00 N ATOM 383 CA HIS B 5 0.148 11.747 -9.070 1.00 0.00 C ATOM 384 C HIS B 5 0.233 10.207 -9.174 1.00 0.00 C ATOM 385 O HIS B 5 0.313 9.631 -10.241 1.00 0.00 O ATOM 386 CB HIS B 5 0.018 12.414 -10.464 1.00 0.00 C ATOM 387 CG HIS B 5 0.253 13.923 -10.329 1.00 0.00 C ATOM 388 ND1 HIS B 5 -0.546 14.787 -9.788 1.00 0.00 N ATOM 389 CD2 HIS B 5 1.342 14.672 -10.734 1.00 0.00 C ATOM 390 CE1 HIS B 5 -0.011 15.969 -9.845 1.00 0.00 C ATOM 391 NE2 HIS B 5 1.165 15.940 -10.427 1.00 0.00 N ATOM 0 H HIS B 5 2.255 12.036 -9.102 1.00 0.00 H new ATOM 0 HA HIS B 5 -0.721 12.064 -8.494 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.742 11.982 -11.155 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.972 12.224 -10.879 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.214 14.274 -11.231 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.476 16.865 -9.461 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.797 16.721 -10.602 1.00 0.00 H new ATOM 399 N LEU B 6 0.213 9.596 -8.015 1.00 0.00 N ATOM 400 CA LEU B 6 0.293 8.102 -7.869 1.00 0.00 C ATOM 401 C LEU B 6 -1.140 7.589 -7.949 1.00 0.00 C ATOM 402 O LEU B 6 -1.805 7.496 -6.938 1.00 0.00 O ATOM 403 CB LEU B 6 0.960 7.815 -6.492 1.00 0.00 C ATOM 404 CG LEU B 6 2.344 8.525 -6.428 1.00 0.00 C ATOM 405 CD1 LEU B 6 2.947 8.392 -5.024 1.00 0.00 C ATOM 406 CD2 LEU B 6 3.333 7.893 -7.448 1.00 0.00 C ATOM 0 H LEU B 6 0.142 10.090 -7.126 1.00 0.00 H new ATOM 0 HA LEU B 6 0.885 7.607 -8.639 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.320 8.170 -5.685 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.083 6.741 -6.352 1.00 0.00 H new ATOM 0 HG LEU B 6 2.189 9.576 -6.670 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.914 8.893 -4.995 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.278 8.851 -4.296 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.077 7.337 -4.782 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.294 8.404 -7.387 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.468 6.836 -7.217 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.931 7.995 -8.456 1.00 0.00 H new ATOM 418 N CYS B 7 -1.564 7.273 -9.150 1.00 0.00 N ATOM 419 CA CYS B 7 -2.961 6.775 -9.376 1.00 0.00 C ATOM 420 C CYS B 7 -3.112 5.268 -9.663 1.00 0.00 C ATOM 421 O CYS B 7 -3.888 4.878 -10.515 1.00 0.00 O ATOM 422 CB CYS B 7 -3.515 7.603 -10.539 1.00 0.00 C ATOM 423 SG CYS B 7 -3.258 9.394 -10.454 1.00 0.00 S ATOM 0 H CYS B 7 -0.995 7.340 -9.994 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.513 6.898 -8.444 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.065 7.238 -11.462 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.586 7.416 -10.611 1.00 0.00 H new ATOM 428 N GLY B 8 -2.380 4.450 -8.954 1.00 0.00 N ATOM 429 CA GLY B 8 -2.479 2.972 -9.173 1.00 0.00 C ATOM 430 C GLY B 8 -1.248 2.447 -9.946 1.00 0.00 C ATOM 431 O GLY B 8 -0.598 1.550 -9.456 1.00 0.00 O ATOM 0 H GLY B 8 -1.718 4.738 -8.233 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.555 2.462 -8.213 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.388 2.742 -9.729 1.00 0.00 H new ATOM 435 N SER B 9 -0.938 2.982 -11.114 1.00 0.00 N ATOM 436 CA SER B 9 0.252 2.503 -11.904 1.00 0.00 C ATOM 437 C SER B 9 1.534 2.274 -11.082 1.00 0.00 C ATOM 438 O SER B 9 2.263 1.321 -11.279 1.00 0.00 O ATOM 439 CB SER B 9 0.536 3.532 -13.039 1.00 0.00 C ATOM 440 OG SER B 9 0.965 4.723 -12.384 1.00 0.00 O ATOM 0 H SER B 9 -1.464 3.736 -11.555 1.00 0.00 H new ATOM 0 HA SER B 9 -0.014 1.521 -12.294 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.303 3.162 -13.720 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.358 3.714 -13.635 1.00 0.00 H new ATOM 0 HG SER B 9 1.162 5.412 -13.053 1.00 0.00 H new ATOM 446 N HIS B 10 1.739 3.180 -10.165 1.00 0.00 N ATOM 447 CA HIS B 10 2.914 3.169 -9.262 1.00 0.00 C ATOM 448 C HIS B 10 2.626 2.386 -7.988 1.00 0.00 C ATOM 449 O HIS B 10 3.528 1.837 -7.387 1.00 0.00 O ATOM 450 CB HIS B 10 3.299 4.622 -8.929 1.00 0.00 C ATOM 451 CG HIS B 10 3.833 5.296 -10.193 1.00 0.00 C ATOM 452 ND1 HIS B 10 4.396 6.458 -10.231 1.00 0.00 N ATOM 453 CD2 HIS B 10 3.854 4.871 -11.509 1.00 0.00 C ATOM 454 CE1 HIS B 10 4.740 6.744 -11.447 1.00 0.00 C ATOM 455 NE2 HIS B 10 4.419 5.778 -12.277 1.00 0.00 N ATOM 0 H HIS B 10 1.105 3.962 -10.003 1.00 0.00 H new ATOM 0 HA HIS B 10 3.744 2.673 -9.765 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.432 5.164 -8.550 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.055 4.641 -8.144 1.00 0.00 H new ATOM 0 HD2 HIS B 10 3.462 3.927 -11.857 1.00 0.00 H new ATOM 0 HE1 HIS B 10 5.229 7.661 -11.741 1.00 0.00 H new ATOM 0 HE2 HIS B 10 4.572 5.740 -13.285 1.00 0.00 H new ATOM 463 N LEU B 11 1.373 2.341 -7.615 1.00 0.00 N ATOM 464 CA LEU B 11 0.978 1.599 -6.381 1.00 0.00 C ATOM 465 C LEU B 11 1.091 0.098 -6.739 1.00 0.00 C ATOM 466 O LEU B 11 1.233 -0.762 -5.892 1.00 0.00 O ATOM 467 CB LEU B 11 -0.485 1.951 -6.011 1.00 0.00 C ATOM 468 CG LEU B 11 -0.733 3.494 -5.929 1.00 0.00 C ATOM 469 CD1 LEU B 11 -2.210 3.741 -5.590 1.00 0.00 C ATOM 470 CD2 LEU B 11 0.131 4.152 -4.844 1.00 0.00 C ATOM 0 H LEU B 11 0.604 2.788 -8.114 1.00 0.00 H new ATOM 0 HA LEU B 11 1.609 1.855 -5.529 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.157 1.518 -6.752 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.732 1.496 -5.052 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.468 3.930 -6.892 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.395 4.813 -5.530 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.839 3.307 -6.367 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.446 3.278 -4.632 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.070 5.223 -4.819 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.107 3.715 -3.874 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.185 3.986 -5.068 1.00 0.00 H new ATOM 482 N VAL B 12 1.030 -0.138 -8.025 1.00 0.00 N ATOM 483 CA VAL B 12 1.106 -1.477 -8.662 1.00 0.00 C ATOM 484 C VAL B 12 2.565 -1.840 -8.862 1.00 0.00 C ATOM 485 O VAL B 12 2.956 -2.913 -8.454 1.00 0.00 O ATOM 486 CB VAL B 12 0.305 -1.366 -9.991 1.00 0.00 C ATOM 487 CG1 VAL B 12 0.603 -2.508 -10.985 1.00 0.00 C ATOM 488 CG2 VAL B 12 -1.167 -1.465 -9.610 1.00 0.00 C ATOM 0 H VAL B 12 0.922 0.613 -8.706 1.00 0.00 H new ATOM 0 HA VAL B 12 0.676 -2.275 -8.056 1.00 0.00 H new ATOM 0 HB VAL B 12 0.580 -0.432 -10.481 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.010 -2.367 -11.889 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.663 -2.500 -11.241 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.347 -3.464 -10.528 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.781 -1.393 -10.508 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.352 -2.421 -9.119 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.422 -0.652 -8.930 1.00 0.00 H new ATOM 498 N GLU B 13 3.340 -0.967 -9.463 1.00 0.00 N ATOM 499 CA GLU B 13 4.774 -1.355 -9.641 1.00 0.00 C ATOM 500 C GLU B 13 5.488 -1.484 -8.273 1.00 0.00 C ATOM 501 O GLU B 13 6.389 -2.290 -8.132 1.00 0.00 O ATOM 502 CB GLU B 13 5.489 -0.306 -10.527 1.00 0.00 C ATOM 503 CG GLU B 13 6.930 -0.731 -10.837 1.00 0.00 C ATOM 504 CD GLU B 13 7.079 -2.178 -11.364 1.00 0.00 C ATOM 505 OE1 GLU B 13 6.675 -2.414 -12.492 1.00 0.00 O ATOM 506 OE2 GLU B 13 7.596 -2.973 -10.594 1.00 0.00 O ATOM 0 H GLU B 13 3.063 -0.053 -9.820 1.00 0.00 H new ATOM 0 HA GLU B 13 4.814 -2.328 -10.131 1.00 0.00 H new ATOM 0 HB2 GLU B 13 4.937 -0.176 -11.458 1.00 0.00 H new ATOM 0 HB3 GLU B 13 5.493 0.659 -10.021 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.345 -0.045 -11.576 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.528 -0.625 -9.932 1.00 0.00 H new ATOM 513 N ALA B 14 5.072 -0.709 -7.295 1.00 0.00 N ATOM 514 CA ALA B 14 5.719 -0.774 -5.944 1.00 0.00 C ATOM 515 C ALA B 14 5.257 -2.019 -5.171 1.00 0.00 C ATOM 516 O ALA B 14 6.028 -2.557 -4.398 1.00 0.00 O ATOM 517 CB ALA B 14 5.358 0.497 -5.163 1.00 0.00 C ATOM 0 H ALA B 14 4.311 -0.034 -7.376 1.00 0.00 H new ATOM 0 HA ALA B 14 6.800 -0.842 -6.068 1.00 0.00 H new ATOM 0 HB1 ALA B 14 5.823 0.463 -4.178 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.719 1.372 -5.704 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.276 0.561 -5.052 1.00 0.00 H new ATOM 523 N LEU B 15 4.036 -2.465 -5.381 1.00 0.00 N ATOM 524 CA LEU B 15 3.564 -3.679 -4.638 1.00 0.00 C ATOM 525 C LEU B 15 4.102 -4.926 -5.341 1.00 0.00 C ATOM 526 O LEU B 15 4.552 -5.841 -4.694 1.00 0.00 O ATOM 527 CB LEU B 15 1.983 -3.822 -4.612 1.00 0.00 C ATOM 528 CG LEU B 15 1.263 -3.475 -3.280 1.00 0.00 C ATOM 529 CD1 LEU B 15 1.434 -1.993 -2.885 1.00 0.00 C ATOM 530 CD2 LEU B 15 -0.245 -3.769 -3.503 1.00 0.00 C ATOM 0 H LEU B 15 3.360 -2.050 -6.022 1.00 0.00 H new ATOM 0 HA LEU B 15 3.923 -3.574 -3.614 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.573 -3.184 -5.395 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.732 -4.850 -4.875 1.00 0.00 H new ATOM 0 HG LEU B 15 1.693 -4.068 -2.473 1.00 0.00 H new ATOM 0 HD11 LEU B 15 0.912 -1.804 -1.947 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.494 -1.769 -2.762 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.018 -1.358 -3.667 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.799 -3.541 -2.592 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.619 -3.152 -4.320 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.377 -4.821 -3.754 1.00 0.00 H new ATOM 542 N TYR B 16 4.058 -4.932 -6.642 1.00 0.00 N ATOM 543 CA TYR B 16 4.547 -6.105 -7.429 1.00 0.00 C ATOM 544 C TYR B 16 6.071 -6.285 -7.389 1.00 0.00 C ATOM 545 O TYR B 16 6.570 -7.326 -7.769 1.00 0.00 O ATOM 546 CB TYR B 16 4.143 -5.989 -8.919 1.00 0.00 C ATOM 547 CG TYR B 16 2.628 -5.932 -9.205 1.00 0.00 C ATOM 548 CD1 TYR B 16 1.661 -5.638 -8.258 1.00 0.00 C ATOM 549 CD2 TYR B 16 2.222 -6.195 -10.496 1.00 0.00 C ATOM 550 CE1 TYR B 16 0.324 -5.609 -8.605 1.00 0.00 C ATOM 551 CE2 TYR B 16 0.890 -6.167 -10.841 1.00 0.00 C ATOM 552 CZ TYR B 16 -0.075 -5.873 -9.896 1.00 0.00 C ATOM 553 OH TYR B 16 -1.413 -5.842 -10.237 1.00 0.00 O ATOM 0 H TYR B 16 3.698 -4.162 -7.206 1.00 0.00 H new ATOM 0 HA TYR B 16 4.078 -6.966 -6.954 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.605 -5.092 -9.332 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.563 -6.840 -9.456 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.955 -5.430 -7.240 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.961 -6.427 -11.249 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.417 -5.376 -7.855 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.596 -6.377 -11.859 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.513 -6.051 -11.189 1.00 0.00 H new ATOM 563 N LEU B 17 6.781 -5.285 -6.938 1.00 0.00 N ATOM 564 CA LEU B 17 8.269 -5.385 -6.870 1.00 0.00 C ATOM 565 C LEU B 17 8.759 -5.635 -5.436 1.00 0.00 C ATOM 566 O LEU B 17 9.801 -6.243 -5.268 1.00 0.00 O ATOM 567 CB LEU B 17 8.853 -4.069 -7.425 1.00 0.00 C ATOM 568 CG LEU B 17 10.410 -4.050 -7.417 1.00 0.00 C ATOM 569 CD1 LEU B 17 10.983 -5.077 -8.418 1.00 0.00 C ATOM 570 CD2 LEU B 17 10.895 -2.648 -7.830 1.00 0.00 C ATOM 0 H LEU B 17 6.393 -4.400 -6.612 1.00 0.00 H new ATOM 0 HA LEU B 17 8.605 -6.235 -7.463 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.497 -3.920 -8.445 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.481 -3.233 -6.833 1.00 0.00 H new ATOM 0 HG LEU B 17 10.752 -4.304 -6.414 1.00 0.00 H new ATOM 0 HD11 LEU B 17 12.072 -5.042 -8.392 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.645 -6.077 -8.147 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.637 -4.837 -9.423 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.985 -2.625 -7.827 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.529 -2.417 -8.830 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.515 -1.909 -7.125 1.00 0.00 H new ATOM 582 N VAL B 18 8.012 -5.179 -4.453 1.00 0.00 N ATOM 583 CA VAL B 18 8.431 -5.371 -3.025 1.00 0.00 C ATOM 584 C VAL B 18 7.615 -6.464 -2.315 1.00 0.00 C ATOM 585 O VAL B 18 8.150 -7.252 -1.559 1.00 0.00 O ATOM 586 CB VAL B 18 8.268 -4.000 -2.309 1.00 0.00 C ATOM 587 CG1 VAL B 18 8.970 -4.078 -0.940 1.00 0.00 C ATOM 588 CG2 VAL B 18 8.960 -2.886 -3.141 1.00 0.00 C ATOM 0 H VAL B 18 7.130 -4.682 -4.579 1.00 0.00 H new ATOM 0 HA VAL B 18 9.467 -5.709 -2.992 1.00 0.00 H new ATOM 0 HB VAL B 18 7.208 -3.774 -2.196 1.00 0.00 H new ATOM 0 HG11 VAL B 18 8.866 -3.124 -0.423 1.00 0.00 H new ATOM 0 HG12 VAL B 18 8.514 -4.867 -0.342 1.00 0.00 H new ATOM 0 HG13 VAL B 18 10.028 -4.298 -1.085 1.00 0.00 H new ATOM 0 HG21 VAL B 18 8.843 -1.928 -2.635 1.00 0.00 H new ATOM 0 HG22 VAL B 18 10.021 -3.115 -3.244 1.00 0.00 H new ATOM 0 HG23 VAL B 18 8.503 -2.833 -4.129 1.00 0.00 H new ATOM 598 N CYS B 19 6.341 -6.455 -2.595 1.00 0.00 N ATOM 599 CA CYS B 19 5.376 -7.431 -2.009 1.00 0.00 C ATOM 600 C CYS B 19 4.659 -8.081 -3.228 1.00 0.00 C ATOM 601 O CYS B 19 3.460 -8.280 -3.196 1.00 0.00 O ATOM 602 CB CYS B 19 4.401 -6.635 -1.116 1.00 0.00 C ATOM 603 SG CYS B 19 5.110 -5.448 0.057 1.00 0.00 S ATOM 0 H CYS B 19 5.912 -5.784 -3.232 1.00 0.00 H new ATOM 0 HA CYS B 19 5.835 -8.205 -1.394 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.715 -6.094 -1.768 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.805 -7.350 -0.550 1.00 0.00 H new ATOM 608 N GLY B 20 5.405 -8.398 -4.271 1.00 0.00 N ATOM 609 CA GLY B 20 4.803 -9.020 -5.495 1.00 0.00 C ATOM 610 C GLY B 20 5.051 -10.522 -5.642 1.00 0.00 C ATOM 611 O GLY B 20 4.355 -11.189 -6.383 1.00 0.00 O ATOM 0 H GLY B 20 6.413 -8.249 -4.322 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.727 -8.844 -5.483 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.199 -8.513 -6.375 1.00 0.00 H new ATOM 615 N GLU B 21 6.039 -11.004 -4.939 1.00 0.00 N ATOM 616 CA GLU B 21 6.400 -12.456 -4.978 1.00 0.00 C ATOM 617 C GLU B 21 5.975 -12.939 -3.589 1.00 0.00 C ATOM 618 O GLU B 21 6.658 -13.703 -2.929 1.00 0.00 O ATOM 619 CB GLU B 21 7.929 -12.609 -5.156 1.00 0.00 C ATOM 620 CG GLU B 21 8.447 -11.918 -6.448 1.00 0.00 C ATOM 621 CD GLU B 21 8.256 -10.378 -6.418 1.00 0.00 C ATOM 622 OE1 GLU B 21 8.721 -9.766 -5.470 1.00 0.00 O ATOM 623 OE2 GLU B 21 7.639 -9.893 -7.353 1.00 0.00 O ATOM 0 H GLU B 21 6.627 -10.441 -4.324 1.00 0.00 H new ATOM 0 HA GLU B 21 5.933 -13.009 -5.793 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.437 -12.183 -4.291 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.184 -13.668 -5.186 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.505 -12.147 -6.579 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.923 -12.329 -7.311 1.00 0.00 H new ATOM 630 N ARG B 22 4.821 -12.453 -3.200 1.00 0.00 N ATOM 631 CA ARG B 22 4.265 -12.806 -1.873 1.00 0.00 C ATOM 632 C ARG B 22 2.731 -12.851 -1.853 1.00 0.00 C ATOM 633 O ARG B 22 2.142 -12.055 -1.148 1.00 0.00 O ATOM 634 CB ARG B 22 4.847 -11.754 -0.930 1.00 0.00 C ATOM 635 CG ARG B 22 4.737 -12.196 0.529 1.00 0.00 C ATOM 636 CD ARG B 22 3.836 -11.218 1.278 1.00 0.00 C ATOM 637 NE ARG B 22 4.028 -11.466 2.729 1.00 0.00 N ATOM 638 CZ ARG B 22 3.026 -11.857 3.471 1.00 0.00 C ATOM 639 NH1 ARG B 22 2.039 -11.032 3.681 1.00 0.00 N ATOM 640 NH2 ARG B 22 3.059 -13.056 3.979 1.00 0.00 N ATOM 0 H ARG B 22 4.242 -11.823 -3.755 1.00 0.00 H new ATOM 0 HA ARG B 22 4.539 -13.818 -1.574 1.00 0.00 H new ATOM 0 HB2 ARG B 22 5.893 -11.576 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG B 22 4.321 -10.809 -1.067 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.328 -13.205 0.587 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.725 -12.226 0.989 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.093 -10.189 1.026 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.793 -11.364 0.998 1.00 0.00 H new ATOM 0 HE ARG B 22 4.947 -11.330 3.149 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.058 -10.099 3.269 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.248 -11.319 4.257 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.855 -13.666 3.794 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.289 -13.384 4.562 1.00 0.00 H new ATOM 654 N GLY B 23 2.151 -13.764 -2.602 1.00 0.00 N ATOM 655 CA GLY B 23 0.651 -13.950 -2.697 1.00 0.00 C ATOM 656 C GLY B 23 -0.130 -12.748 -2.083 1.00 0.00 C ATOM 657 O GLY B 23 -0.783 -12.922 -1.071 1.00 0.00 O ATOM 0 H GLY B 23 2.677 -14.420 -3.180 1.00 0.00 H new ATOM 0 HA2 GLY B 23 0.367 -14.070 -3.742 1.00 0.00 H new ATOM 0 HA3 GLY B 23 0.367 -14.867 -2.182 1.00 0.00 H new ATOM 661 N PHE B 24 -0.052 -11.576 -2.683 1.00 0.00 N ATOM 662 CA PHE B 24 -0.721 -10.373 -2.190 1.00 0.00 C ATOM 663 C PHE B 24 -1.948 -10.101 -3.107 1.00 0.00 C ATOM 664 O PHE B 24 -1.989 -10.608 -4.213 1.00 0.00 O ATOM 665 CB PHE B 24 0.276 -9.209 -2.297 1.00 0.00 C ATOM 666 CG PHE B 24 0.590 -8.890 -3.790 1.00 0.00 C ATOM 667 CD1 PHE B 24 1.265 -9.768 -4.635 1.00 0.00 C ATOM 668 CD2 PHE B 24 0.160 -7.684 -4.314 1.00 0.00 C ATOM 669 CE1 PHE B 24 1.491 -9.442 -5.952 1.00 0.00 C ATOM 670 CE2 PHE B 24 0.390 -7.360 -5.632 1.00 0.00 C ATOM 671 CZ PHE B 24 1.054 -8.240 -6.453 1.00 0.00 C ATOM 0 H PHE B 24 0.483 -11.424 -3.538 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.050 -10.487 -1.157 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -0.135 -8.325 -1.810 1.00 0.00 H new ATOM 0 HB3 PHE B 24 1.197 -9.463 -1.772 1.00 0.00 H new ATOM 0 HD1 PHE B 24 1.615 -10.715 -4.252 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.365 -6.986 -3.679 1.00 0.00 H new ATOM 0 HE1 PHE B 24 2.014 -10.134 -6.595 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.048 -6.413 -6.022 1.00 0.00 H new ATOM 0 HZ PHE B 24 1.231 -7.987 -7.488 1.00 0.00 H new ATOM 681 N PHE B 25 -2.910 -9.329 -2.670 1.00 0.00 N ATOM 682 CA PHE B 25 -4.080 -9.036 -3.503 1.00 0.00 C ATOM 683 C PHE B 25 -4.576 -7.688 -2.993 1.00 0.00 C ATOM 684 O PHE B 25 -4.801 -7.562 -1.802 1.00 0.00 O ATOM 685 CB PHE B 25 -5.124 -10.104 -3.279 1.00 0.00 C ATOM 686 CG PHE B 25 -6.292 -9.757 -4.187 1.00 0.00 C ATOM 687 CD1 PHE B 25 -7.303 -8.923 -3.739 1.00 0.00 C ATOM 688 CD2 PHE B 25 -6.368 -10.253 -5.478 1.00 0.00 C ATOM 689 CE1 PHE B 25 -8.361 -8.593 -4.558 1.00 0.00 C ATOM 690 CE2 PHE B 25 -7.425 -9.923 -6.303 1.00 0.00 C ATOM 691 CZ PHE B 25 -8.427 -9.091 -5.845 1.00 0.00 C ATOM 0 H PHE B 25 -2.920 -8.888 -1.750 1.00 0.00 H new ATOM 0 HA PHE B 25 -3.858 -9.013 -4.570 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -4.727 -11.091 -3.516 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.437 -10.129 -2.235 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.262 -8.526 -2.735 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.590 -10.907 -5.844 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.142 -7.942 -4.192 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.468 -10.316 -7.308 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.256 -8.832 -6.487 1.00 0.00 H new