USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 257 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 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.106 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 15 GLN : amide:sc= 0.597 K(o=0.6,f=-4.1!) USER MOD Single : A 18 ASN : amide:sc= 0.54 K(o=0.54,f=-0.57) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0.533 K(o=0.53,f=-3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 4.031 6.043 3.018 1.00 0.00 N ATOM 78 CA CYS A 6 3.804 5.864 1.573 1.00 0.00 C ATOM 79 C CYS A 6 2.655 6.735 1.006 1.00 0.00 C ATOM 80 O CYS A 6 2.346 6.657 -0.187 1.00 0.00 O ATOM 81 CB CYS A 6 3.644 4.370 1.257 1.00 0.00 C ATOM 82 SG CYS A 6 4.999 3.302 1.836 1.00 0.00 S ATOM 0 HA CYS A 6 4.687 6.233 1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.712 4.020 1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.547 4.252 0.178 1.00 0.00 H new ATOM 87 N CYS A 7 2.037 7.571 1.850 1.00 0.00 N ATOM 88 CA CYS A 7 1.118 8.653 1.479 1.00 0.00 C ATOM 89 C CYS A 7 1.790 10.038 1.573 1.00 0.00 C ATOM 90 O CYS A 7 1.558 10.887 0.710 1.00 0.00 O ATOM 91 CB CYS A 7 -0.123 8.602 2.384 1.00 0.00 C ATOM 92 SG CYS A 7 -1.312 7.277 2.039 1.00 0.00 S ATOM 0 H CYS A 7 2.171 7.508 2.859 1.00 0.00 H new ATOM 0 HA CYS A 7 0.825 8.506 0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.210 8.503 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.643 9.557 2.307 1.00 0.00 H new ATOM 97 N THR A 8 2.634 10.275 2.585 1.00 0.00 N ATOM 98 CA THR A 8 3.394 11.532 2.762 1.00 0.00 C ATOM 99 C THR A 8 4.679 11.573 1.925 1.00 0.00 C ATOM 100 O THR A 8 5.102 12.645 1.487 1.00 0.00 O ATOM 101 CB THR A 8 3.750 11.766 4.239 1.00 0.00 C ATOM 102 OG1 THR A 8 4.504 10.684 4.743 1.00 0.00 O ATOM 103 CG2 THR A 8 2.505 11.918 5.115 1.00 0.00 C ATOM 0 H THR A 8 2.815 9.591 3.320 1.00 0.00 H new ATOM 0 HA THR A 8 2.736 12.327 2.412 1.00 0.00 H new ATOM 0 HB THR A 8 4.327 12.690 4.274 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.724 10.849 5.684 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.806 12.081 6.150 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.918 12.769 4.769 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.902 11.012 5.051 1.00 0.00 H new ATOM 111 N SER A 9 5.271 10.407 1.653 1.00 0.00 N ATOM 112 CA SER A 9 6.426 10.193 0.772 1.00 0.00 C ATOM 113 C SER A 9 6.175 9.007 -0.177 1.00 0.00 C ATOM 114 O SER A 9 5.088 8.424 -0.196 1.00 0.00 O ATOM 115 CB SER A 9 7.687 10.000 1.626 1.00 0.00 C ATOM 116 OG SER A 9 8.852 10.164 0.831 1.00 0.00 O ATOM 0 H SER A 9 4.939 9.535 2.065 1.00 0.00 H new ATOM 0 HA SER A 9 6.576 11.069 0.141 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.693 10.720 2.445 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.682 9.007 2.075 1.00 0.00 H new ATOM 0 HG SER A 9 9.648 10.040 1.388 1.00 0.00 H new ATOM 122 N ILE A 10 7.157 8.679 -1.017 1.00 0.00 N ATOM 123 CA ILE A 10 7.043 7.711 -2.117 1.00 0.00 C ATOM 124 C ILE A 10 7.895 6.469 -1.807 1.00 0.00 C ATOM 125 O ILE A 10 9.073 6.594 -1.461 1.00 0.00 O ATOM 126 CB ILE A 10 7.418 8.382 -3.459 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.675 9.727 -3.650 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.078 7.431 -4.615 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.011 10.482 -4.940 1.00 0.00 C ATOM 0 H ILE A 10 8.087 9.092 -0.951 1.00 0.00 H new ATOM 0 HA ILE A 10 6.011 7.375 -2.214 1.00 0.00 H new ATOM 0 HB ILE A 10 8.488 8.591 -3.449 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.602 9.537 -3.629 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.901 10.372 -2.801 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.341 7.901 -5.562 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.640 6.504 -4.501 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.010 7.211 -4.603 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.439 11.409 -4.978 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.076 10.711 -4.960 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.757 9.863 -5.801 1.00 0.00 H new ATOM 141 N CYS A 11 7.303 5.273 -1.918 1.00 0.00 N ATOM 142 CA CYS A 11 7.907 4.009 -1.479 1.00 0.00 C ATOM 143 C CYS A 11 8.355 3.102 -2.641 1.00 0.00 C ATOM 144 O CYS A 11 7.631 2.918 -3.623 1.00 0.00 O ATOM 145 CB CYS A 11 6.939 3.284 -0.533 1.00 0.00 C ATOM 146 SG CYS A 11 6.683 4.140 1.046 1.00 0.00 S ATOM 0 H CYS A 11 6.374 5.155 -2.323 1.00 0.00 H new ATOM 0 HA CYS A 11 8.825 4.253 -0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.977 3.166 -1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.320 2.282 -0.335 1.00 0.00 H new ATOM 151 N SER A 12 9.536 2.497 -2.489 1.00 0.00 N ATOM 152 CA SER A 12 10.116 1.492 -3.396 1.00 0.00 C ATOM 153 C SER A 12 9.714 0.059 -3.010 1.00 0.00 C ATOM 154 O SER A 12 9.292 -0.198 -1.881 1.00 0.00 O ATOM 155 CB SER A 12 11.646 1.627 -3.418 1.00 0.00 C ATOM 156 OG SER A 12 12.021 2.896 -3.932 1.00 0.00 O ATOM 0 H SER A 12 10.144 2.701 -1.696 1.00 0.00 H new ATOM 0 HA SER A 12 9.718 1.681 -4.393 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.043 1.503 -2.411 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.079 0.836 -4.031 1.00 0.00 H new ATOM 0 HG SER A 12 12.998 2.970 -3.939 1.00 0.00 H new ATOM 162 N LEU A 13 9.876 -0.901 -3.930 1.00 0.00 N ATOM 163 CA LEU A 13 9.389 -2.286 -3.774 1.00 0.00 C ATOM 164 C LEU A 13 9.968 -3.005 -2.538 1.00 0.00 C ATOM 165 O LEU A 13 9.251 -3.733 -1.853 1.00 0.00 O ATOM 166 CB LEU A 13 9.701 -3.098 -5.048 1.00 0.00 C ATOM 167 CG LEU A 13 9.299 -2.462 -6.394 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.585 -3.441 -7.532 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.825 -2.067 -6.464 1.00 0.00 C ATOM 0 H LEU A 13 10.354 -0.740 -4.816 1.00 0.00 H new ATOM 0 HA LEU A 13 8.312 -2.222 -3.619 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.773 -3.294 -5.072 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.202 -4.064 -4.966 1.00 0.00 H new ATOM 0 HG LEU A 13 9.891 -1.552 -6.488 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.300 -2.988 -8.482 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.649 -3.679 -7.548 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.011 -4.355 -7.379 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.612 -1.626 -7.438 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.204 -2.952 -6.323 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.605 -1.341 -5.681 1.00 0.00 H new ATOM 181 N TYR A 14 11.237 -2.747 -2.204 1.00 0.00 N ATOM 182 CA TYR A 14 11.905 -3.269 -1.000 1.00 0.00 C ATOM 183 C TYR A 14 11.193 -2.857 0.301 1.00 0.00 C ATOM 184 O TYR A 14 11.067 -3.657 1.230 1.00 0.00 O ATOM 185 CB TYR A 14 13.358 -2.767 -1.005 1.00 0.00 C ATOM 186 CG TYR A 14 14.116 -3.008 0.290 1.00 0.00 C ATOM 187 CD1 TYR A 14 14.631 -4.286 0.581 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.281 -1.956 1.214 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.318 -4.510 1.791 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.965 -2.177 2.424 1.00 0.00 C ATOM 191 CZ TYR A 14 15.491 -3.456 2.714 1.00 0.00 C ATOM 192 OH TYR A 14 16.154 -3.680 3.882 1.00 0.00 O ATOM 0 H TYR A 14 11.844 -2.157 -2.773 1.00 0.00 H new ATOM 0 HA TYR A 14 11.872 -4.358 -1.028 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.894 -3.254 -1.820 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.358 -1.698 -1.217 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.500 -5.094 -0.123 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.881 -0.977 0.993 1.00 0.00 H new ATOM 0 HE1 TYR A 14 15.713 -5.490 2.013 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.088 -1.369 3.131 1.00 0.00 H new ATOM 0 HH TYR A 14 16.187 -2.851 4.404 1.00 0.00 H new ATOM 202 N GLN A 15 10.669 -1.627 0.359 1.00 0.00 N ATOM 203 CA GLN A 15 9.928 -1.124 1.523 1.00 0.00 C ATOM 204 C GLN A 15 8.591 -1.855 1.683 1.00 0.00 C ATOM 205 O GLN A 15 8.136 -2.077 2.805 1.00 0.00 O ATOM 206 CB GLN A 15 9.685 0.387 1.400 1.00 0.00 C ATOM 207 CG GLN A 15 10.999 1.166 1.252 1.00 0.00 C ATOM 208 CD GLN A 15 10.768 2.663 1.095 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.860 3.212 0.006 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.449 3.379 2.152 1.00 0.00 N ATOM 0 H GLN A 15 10.747 -0.951 -0.401 1.00 0.00 H new ATOM 0 HA GLN A 15 10.535 -1.314 2.408 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.047 0.583 0.538 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.149 0.742 2.281 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.626 0.987 2.126 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.545 0.792 0.386 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.369 2.932 3.065 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.281 4.381 2.058 1.00 0.00 H new ATOM 219 N LEU A 16 7.990 -2.275 0.565 1.00 0.00 N ATOM 220 CA LEU A 16 6.763 -3.072 0.568 1.00 0.00 C ATOM 221 C LEU A 16 7.034 -4.513 1.038 1.00 0.00 C ATOM 222 O LEU A 16 6.320 -5.025 1.899 1.00 0.00 O ATOM 223 CB LEU A 16 6.069 -3.022 -0.810 1.00 0.00 C ATOM 224 CG LEU A 16 5.829 -1.613 -1.382 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.879 -1.682 -2.575 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.222 -0.630 -0.375 1.00 0.00 C ATOM 0 H LEU A 16 8.344 -2.070 -0.370 1.00 0.00 H new ATOM 0 HA LEU A 16 6.072 -2.634 1.288 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.672 -3.586 -1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.109 -3.532 -0.732 1.00 0.00 H new ATOM 0 HG LEU A 16 6.816 -1.248 -1.665 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.718 -0.679 -2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.314 -2.312 -3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.926 -2.104 -2.257 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.083 0.340 -0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.258 -1.008 -0.033 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.892 -0.522 0.478 1.00 0.00 H new ATOM 238 N GLU A 17 8.121 -5.141 0.573 1.00 0.00 N ATOM 239 CA GLU A 17 8.550 -6.463 1.064 1.00 0.00 C ATOM 240 C GLU A 17 8.806 -6.484 2.582 1.00 0.00 C ATOM 241 O GLU A 17 8.529 -7.494 3.233 1.00 0.00 O ATOM 242 CB GLU A 17 9.815 -6.944 0.336 1.00 0.00 C ATOM 243 CG GLU A 17 9.565 -7.309 -1.130 1.00 0.00 C ATOM 244 CD GLU A 17 10.806 -7.994 -1.730 1.00 0.00 C ATOM 245 OE1 GLU A 17 11.726 -7.293 -2.216 1.00 0.00 O ATOM 246 OE2 GLU A 17 10.859 -9.250 -1.727 1.00 0.00 O1- ATOM 0 H GLU A 17 8.727 -4.753 -0.150 1.00 0.00 H new ATOM 0 HA GLU A 17 7.722 -7.139 0.852 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.574 -6.163 0.385 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.218 -7.813 0.856 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.703 -7.972 -1.205 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.326 -6.411 -1.700 1.00 0.00 H new ATOM 253 N ASN A 18 9.254 -5.373 3.177 1.00 0.00 N ATOM 254 CA ASN A 18 9.472 -5.266 4.626 1.00 0.00 C ATOM 255 C ASN A 18 8.170 -5.328 5.456 1.00 0.00 C ATOM 256 O ASN A 18 8.227 -5.685 6.634 1.00 0.00 O ATOM 257 CB ASN A 18 10.281 -3.990 4.926 1.00 0.00 C ATOM 258 CG ASN A 18 11.713 -4.026 4.407 1.00 0.00 C ATOM 259 OD1 ASN A 18 12.291 -5.064 4.115 1.00 0.00 O ATOM 260 ND2 ASN A 18 12.352 -2.882 4.317 1.00 0.00 N ATOM 0 H ASN A 18 9.477 -4.519 2.666 1.00 0.00 H new ATOM 0 HA ASN A 18 10.042 -6.141 4.937 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.768 -3.135 4.486 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.300 -3.830 6.004 1.00 0.00 H new ATOM 0 HD21 ASN A 18 13.323 -2.863 4.005 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.877 -2.012 4.559 1.00 0.00 H new ATOM 267 N TYR A 19 7.000 -5.047 4.863 1.00 0.00 N ATOM 268 CA TYR A 19 5.689 -5.278 5.495 1.00 0.00 C ATOM 269 C TYR A 19 5.176 -6.716 5.299 1.00 0.00 C ATOM 270 O TYR A 19 4.401 -7.215 6.117 1.00 0.00 O ATOM 271 CB TYR A 19 4.661 -4.275 4.955 1.00 0.00 C ATOM 272 CG TYR A 19 5.000 -2.810 5.165 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.201 -2.308 6.465 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.071 -1.938 4.062 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.459 -0.938 6.661 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.362 -0.575 4.247 1.00 0.00 C ATOM 277 CZ TYR A 19 5.557 -0.069 5.551 1.00 0.00 C ATOM 278 OH TYR A 19 5.831 1.249 5.743 1.00 0.00 O ATOM 0 H TYR A 19 6.935 -4.651 3.925 1.00 0.00 H new ATOM 0 HA TYR A 19 5.823 -5.132 6.567 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.535 -4.451 3.887 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.700 -4.478 5.427 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.157 -2.975 7.313 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.901 -2.319 3.066 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.582 -0.550 7.662 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.436 0.083 3.394 1.00 0.00 H new ATOM 0 HH TYR A 19 5.865 1.706 4.877 1.00 0.00 H new ATOM 288 N CYS A 20 5.616 -7.399 4.236 1.00 0.00 N ATOM 289 CA CYS A 20 5.292 -8.802 3.958 1.00 0.00 C ATOM 290 C CYS A 20 6.154 -9.790 4.771 1.00 0.00 C ATOM 291 O CYS A 20 5.691 -10.880 5.115 1.00 0.00 O ATOM 292 CB CYS A 20 5.459 -9.038 2.454 1.00 0.00 C ATOM 293 SG CYS A 20 4.372 -8.020 1.422 1.00 0.00 S ATOM 0 H CYS A 20 6.221 -6.981 3.529 1.00 0.00 H new ATOM 0 HA CYS A 20 4.263 -8.990 4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.495 -8.839 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.268 -10.089 2.238 1.00 0.00 H new ATOM 298 N ASN A 21 7.393 -9.412 5.102 1.00 0.00 N ATOM 299 CA ASN A 21 8.333 -10.202 5.902 1.00 0.00 C ATOM 300 C ASN A 21 7.835 -10.427 7.345 1.00 0.00 C ATOM 301 O ASN A 21 7.488 -9.479 8.065 1.00 0.00 O ATOM 302 CB ASN A 21 9.707 -9.506 5.854 1.00 0.00 C ATOM 303 CG ASN A 21 10.778 -10.305 6.577 1.00 0.00 C ATOM 304 OD1 ASN A 21 11.076 -10.084 7.743 1.00 0.00 O ATOM 305 ND2 ASN A 21 11.367 -11.285 5.927 1.00 0.00 N ATOM 0 H ASN A 21 7.782 -8.516 4.810 1.00 0.00 H new ATOM 0 HA ASN A 21 8.419 -11.202 5.478 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.003 -9.361 4.815 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.628 -8.517 6.304 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.069 -11.858 6.395 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.121 -11.472 4.955 1.00 0.00 H new ATOM 313 N PHE B 1 3.247 2.085 -10.244 1.00 0.00 N ATOM 314 CA PHE B 1 4.291 1.631 -9.325 1.00 0.00 C ATOM 315 C PHE B 1 5.412 2.666 -9.124 1.00 0.00 C ATOM 316 O PHE B 1 5.818 3.342 -10.070 1.00 0.00 O ATOM 317 CB PHE B 1 4.885 0.300 -9.818 1.00 0.00 C ATOM 318 CG PHE B 1 4.266 -0.921 -9.171 1.00 0.00 C ATOM 319 CD1 PHE B 1 4.633 -1.259 -7.856 1.00 0.00 C ATOM 320 CD2 PHE B 1 3.343 -1.723 -9.870 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.098 -2.405 -7.248 1.00 0.00 C ATOM 322 CE2 PHE B 1 2.805 -2.871 -9.259 1.00 0.00 C ATOM 323 CZ PHE B 1 3.192 -3.218 -7.952 1.00 0.00 C ATOM 0 H1 PHE B 1 2.522 1.346 -10.338 1.00 0.00 H new ATOM 0 H2 PHE B 1 2.811 2.953 -9.872 1.00 0.00 H new ATOM 0 H3 PHE B 1 3.666 2.280 -11.176 1.00 0.00 H new ATOM 0 HA PHE B 1 3.815 1.491 -8.354 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.755 0.233 -10.898 1.00 0.00 H new ATOM 0 HB3 PHE B 1 5.958 0.298 -9.625 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.328 -0.635 -7.313 1.00 0.00 H new ATOM 0 HD2 PHE B 1 3.048 -1.457 -10.874 1.00 0.00 H new ATOM 0 HE1 PHE B 1 4.382 -2.663 -6.238 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.095 -3.485 -9.793 1.00 0.00 H new ATOM 0 HZ PHE B 1 2.793 -4.109 -7.489 1.00 0.00 H new ATOM 333 N VAL B 2 5.924 2.738 -7.885 1.00 0.00 N ATOM 334 CA VAL B 2 7.090 3.504 -7.371 1.00 0.00 C ATOM 335 C VAL B 2 7.167 5.018 -7.655 1.00 0.00 C ATOM 336 O VAL B 2 8.024 5.695 -7.089 1.00 0.00 O ATOM 337 CB VAL B 2 8.438 2.796 -7.641 1.00 0.00 C ATOM 338 CG1 VAL B 2 8.426 1.350 -7.131 1.00 0.00 C ATOM 339 CG2 VAL B 2 8.861 2.789 -9.115 1.00 0.00 C ATOM 0 H VAL B 2 5.490 2.206 -7.131 1.00 0.00 H new ATOM 0 HA VAL B 2 6.881 3.491 -6.301 1.00 0.00 H new ATOM 0 HB VAL B 2 9.169 3.389 -7.091 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.389 0.883 -7.338 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.243 1.345 -6.056 1.00 0.00 H new ATOM 0 HG13 VAL B 2 7.637 0.793 -7.636 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.816 2.274 -9.217 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.105 2.274 -9.708 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.963 3.815 -9.469 1.00 0.00 H new ATOM 349 N ASN B 3 6.274 5.574 -8.474 1.00 0.00 N ATOM 350 CA ASN B 3 6.025 7.006 -8.646 1.00 0.00 C ATOM 351 C ASN B 3 4.596 7.226 -9.203 1.00 0.00 C ATOM 352 O ASN B 3 4.195 6.542 -10.147 1.00 0.00 O ATOM 353 CB ASN B 3 7.083 7.594 -9.600 1.00 0.00 C ATOM 354 CG ASN B 3 6.946 9.100 -9.741 1.00 0.00 C ATOM 355 OD1 ASN B 3 6.307 9.609 -10.650 1.00 0.00 O ATOM 356 ND2 ASN B 3 7.510 9.858 -8.829 1.00 0.00 N ATOM 0 H ASN B 3 5.671 5.006 -9.069 1.00 0.00 H new ATOM 0 HA ASN B 3 6.098 7.514 -7.684 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.079 7.354 -9.229 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.987 7.128 -10.580 1.00 0.00 H new ATOM 0 HD21 ASN B 3 7.415 10.872 -8.879 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.043 9.432 -8.071 1.00 0.00 H new ATOM 363 N GLN B 4 3.787 8.162 -8.699 1.00 0.00 N ATOM 364 CA GLN B 4 3.980 8.993 -7.498 1.00 0.00 C ATOM 365 C GLN B 4 3.644 8.192 -6.213 1.00 0.00 C ATOM 366 O GLN B 4 3.795 6.968 -6.184 1.00 0.00 O ATOM 367 CB GLN B 4 3.141 10.281 -7.659 1.00 0.00 C ATOM 368 CG GLN B 4 3.568 11.125 -8.873 1.00 0.00 C ATOM 369 CD GLN B 4 2.805 12.447 -8.943 1.00 0.00 C ATOM 370 OE1 GLN B 4 3.293 13.502 -8.556 1.00 0.00 O ATOM 371 NE2 GLN B 4 1.578 12.450 -9.425 1.00 0.00 N ATOM 0 H GLN B 4 2.902 8.380 -9.158 1.00 0.00 H new ATOM 0 HA GLN B 4 5.025 9.283 -7.391 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.089 10.013 -7.761 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.231 10.883 -6.755 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.638 11.326 -8.818 1.00 0.00 H new ATOM 0 HG3 GLN B 4 3.397 10.558 -9.788 1.00 0.00 H new ATOM 0 HE21 GLN B 4 1.156 11.581 -9.752 1.00 0.00 H new ATOM 0 HE22 GLN B 4 1.050 13.322 -9.471 1.00 0.00 H new ATOM 380 N HIS B 5 3.224 8.870 -5.139 1.00 0.00 N ATOM 381 CA HIS B 5 2.806 8.297 -3.848 1.00 0.00 C ATOM 382 C HIS B 5 1.752 7.184 -4.012 1.00 0.00 C ATOM 383 O HIS B 5 0.892 7.255 -4.893 1.00 0.00 O ATOM 384 CB HIS B 5 2.245 9.424 -2.959 1.00 0.00 C ATOM 385 CG HIS B 5 3.142 10.639 -2.839 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.454 11.527 -3.874 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.802 11.034 -1.714 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.307 12.422 -3.349 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.525 12.157 -2.050 1.00 0.00 N ATOM 0 H HIS B 5 3.162 9.888 -5.144 1.00 0.00 H new ATOM 0 HA HIS B 5 3.680 7.841 -3.383 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.281 9.739 -3.359 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.061 9.025 -1.962 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.765 10.558 -0.745 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.755 13.240 -3.894 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.122 12.694 -1.422 1.00 0.00 H new ATOM 397 N LEU B 6 1.782 6.175 -3.133 1.00 0.00 N ATOM 398 CA LEU B 6 0.922 4.982 -3.213 1.00 0.00 C ATOM 399 C LEU B 6 -0.435 5.152 -2.491 1.00 0.00 C ATOM 400 O LEU B 6 -1.157 4.181 -2.263 1.00 0.00 O ATOM 401 CB LEU B 6 1.695 3.741 -2.717 1.00 0.00 C ATOM 402 CG LEU B 6 3.013 3.414 -3.443 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.658 2.180 -2.813 1.00 0.00 C ATOM 404 CD2 LEU B 6 2.827 3.135 -4.935 1.00 0.00 C ATOM 0 H LEU B 6 2.414 6.162 -2.332 1.00 0.00 H new ATOM 0 HA LEU B 6 0.664 4.837 -4.262 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.914 3.877 -1.658 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.038 2.875 -2.798 1.00 0.00 H new ATOM 0 HG LEU B 6 3.644 4.297 -3.339 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.590 1.953 -3.330 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.865 2.375 -1.761 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.979 1.331 -2.898 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.794 2.912 -5.387 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.160 2.283 -5.065 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.395 4.011 -5.418 1.00 0.00 H new ATOM 416 N CYS B 7 -0.803 6.372 -2.103 1.00 0.00 N ATOM 417 CA CYS B 7 -2.052 6.639 -1.386 1.00 0.00 C ATOM 418 C CYS B 7 -3.310 6.400 -2.252 1.00 0.00 C ATOM 419 O CYS B 7 -3.234 6.301 -3.481 1.00 0.00 O ATOM 420 CB CYS B 7 -1.994 8.055 -0.804 1.00 0.00 C ATOM 421 SG CYS B 7 -2.701 8.193 0.856 1.00 0.00 S ATOM 0 H CYS B 7 -0.243 7.206 -2.277 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.146 5.923 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.955 8.383 -0.774 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.524 8.734 -1.472 1.00 0.00 H new ATOM 426 N GLY B 8 -4.484 6.295 -1.617 1.00 0.00 N ATOM 427 CA GLY B 8 -5.745 5.960 -2.298 1.00 0.00 C ATOM 428 C GLY B 8 -5.868 4.469 -2.649 1.00 0.00 C ATOM 429 O GLY B 8 -6.289 4.118 -3.751 1.00 0.00 O ATOM 0 H GLY B 8 -4.588 6.440 -0.613 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.581 6.246 -1.661 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.824 6.549 -3.212 1.00 0.00 H new ATOM 433 N SER B 9 -5.461 3.594 -1.722 1.00 0.00 N ATOM 434 CA SER B 9 -5.454 2.118 -1.829 1.00 0.00 C ATOM 435 C SER B 9 -4.556 1.508 -2.924 1.00 0.00 C ATOM 436 O SER B 9 -4.555 0.289 -3.106 1.00 0.00 O ATOM 437 CB SER B 9 -6.881 1.546 -1.875 1.00 0.00 C ATOM 438 OG SER B 9 -7.638 1.968 -0.748 1.00 0.00 O ATOM 0 H SER B 9 -5.105 3.910 -0.820 1.00 0.00 H new ATOM 0 HA SER B 9 -4.970 1.800 -0.906 1.00 0.00 H new ATOM 0 HB2 SER B 9 -7.376 1.869 -2.791 1.00 0.00 H new ATOM 0 HB3 SER B 9 -6.839 0.457 -1.902 1.00 0.00 H new ATOM 0 HG SER B 9 -8.542 1.593 -0.802 1.00 0.00 H new ATOM 444 N HIS B 10 -3.719 2.299 -3.606 1.00 0.00 N ATOM 445 CA HIS B 10 -2.682 1.770 -4.509 1.00 0.00 C ATOM 446 C HIS B 10 -1.578 1.027 -3.732 1.00 0.00 C ATOM 447 O HIS B 10 -1.011 0.065 -4.239 1.00 0.00 O ATOM 448 CB HIS B 10 -2.142 2.920 -5.378 1.00 0.00 C ATOM 449 CG HIS B 10 -1.088 2.547 -6.398 1.00 0.00 C ATOM 450 ND1 HIS B 10 -0.087 3.411 -6.853 1.00 0.00 N ATOM 451 CD2 HIS B 10 -0.974 1.360 -7.067 1.00 0.00 C ATOM 452 CE1 HIS B 10 0.617 2.719 -7.766 1.00 0.00 C ATOM 453 NE2 HIS B 10 0.108 1.485 -7.912 1.00 0.00 N ATOM 0 H HIS B 10 -3.738 3.317 -3.550 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.118 1.022 -5.171 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -2.981 3.376 -5.903 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.727 3.682 -4.719 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -1.608 0.493 -6.955 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.471 3.101 -8.305 1.00 0.00 H new ATOM 0 HE2 HIS B 10 0.461 0.764 -8.541 1.00 0.00 H new ATOM 461 N LEU B 11 -1.337 1.399 -2.470 1.00 0.00 N ATOM 462 CA LEU B 11 -0.369 0.782 -1.559 1.00 0.00 C ATOM 463 C LEU B 11 -0.639 -0.710 -1.320 1.00 0.00 C ATOM 464 O LEU B 11 0.277 -1.522 -1.444 1.00 0.00 O ATOM 465 CB LEU B 11 -0.389 1.593 -0.245 1.00 0.00 C ATOM 466 CG LEU B 11 0.552 1.095 0.865 1.00 0.00 C ATOM 467 CD1 LEU B 11 2.017 1.090 0.431 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.408 1.990 2.095 1.00 0.00 C ATOM 0 H LEU B 11 -1.836 2.176 -2.036 1.00 0.00 H new ATOM 0 HA LEU B 11 0.623 0.812 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.133 2.627 -0.475 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.408 1.595 0.143 1.00 0.00 H new ATOM 0 HG LEU B 11 0.266 0.068 1.092 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.638 0.730 1.251 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.139 0.434 -0.431 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.321 2.102 0.163 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.075 1.637 2.882 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.668 3.015 1.831 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.622 1.957 2.450 1.00 0.00 H new ATOM 480 N VAL B 12 -1.885 -1.092 -1.015 1.00 0.00 N ATOM 481 CA VAL B 12 -2.242 -2.494 -0.768 1.00 0.00 C ATOM 482 C VAL B 12 -2.224 -3.321 -2.055 1.00 0.00 C ATOM 483 O VAL B 12 -1.734 -4.448 -2.048 1.00 0.00 O ATOM 484 CB VAL B 12 -3.570 -2.623 -0.004 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.461 -1.948 1.369 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.797 -2.048 -0.721 1.00 0.00 C ATOM 0 H VAL B 12 -2.668 -0.444 -0.933 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.472 -2.912 -0.120 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.731 -3.698 0.079 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.408 -2.047 1.899 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.670 -2.425 1.947 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.227 -0.891 1.238 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.681 -2.189 -0.099 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.647 -0.984 -0.902 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.937 -2.562 -1.672 1.00 0.00 H new ATOM 496 N GLU B 13 -2.638 -2.739 -3.185 1.00 0.00 N ATOM 497 CA GLU B 13 -2.507 -3.370 -4.506 1.00 0.00 C ATOM 498 C GLU B 13 -1.032 -3.601 -4.875 1.00 0.00 C ATOM 499 O GLU B 13 -0.671 -4.696 -5.311 1.00 0.00 O ATOM 500 CB GLU B 13 -3.196 -2.513 -5.582 1.00 0.00 C ATOM 501 CG GLU B 13 -4.724 -2.442 -5.443 1.00 0.00 C ATOM 502 CD GLU B 13 -5.399 -3.785 -5.785 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.674 -4.041 -6.983 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -5.671 -4.589 -4.861 1.00 0.00 O ATOM 0 H GLU B 13 -3.074 -1.817 -3.212 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.998 -4.342 -4.459 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.791 -1.502 -5.541 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.949 -2.915 -6.565 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -4.982 -2.156 -4.423 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.112 -1.664 -6.100 1.00 0.00 H new ATOM 511 N ALA B 14 -0.160 -2.613 -4.634 1.00 0.00 N ATOM 512 CA ALA B 14 1.276 -2.746 -4.835 1.00 0.00 C ATOM 513 C ALA B 14 1.879 -3.839 -3.934 1.00 0.00 C ATOM 514 O ALA B 14 2.659 -4.661 -4.412 1.00 0.00 O ATOM 515 CB ALA B 14 1.926 -1.374 -4.611 1.00 0.00 C ATOM 0 H ALA B 14 -0.441 -1.694 -4.291 1.00 0.00 H new ATOM 0 HA ALA B 14 1.477 -3.070 -5.856 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.003 -1.453 -4.757 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.515 -0.656 -5.321 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.722 -1.036 -3.595 1.00 0.00 H new ATOM 521 N LEU B 15 1.470 -3.919 -2.662 1.00 0.00 N ATOM 522 CA LEU B 15 1.918 -4.947 -1.716 1.00 0.00 C ATOM 523 C LEU B 15 1.540 -6.364 -2.175 1.00 0.00 C ATOM 524 O LEU B 15 2.396 -7.251 -2.191 1.00 0.00 O ATOM 525 CB LEU B 15 1.320 -4.638 -0.326 1.00 0.00 C ATOM 526 CG LEU B 15 2.189 -3.653 0.468 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.383 -2.905 1.527 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.294 -4.424 1.183 1.00 0.00 C ATOM 0 H LEU B 15 0.807 -3.260 -2.255 1.00 0.00 H new ATOM 0 HA LEU B 15 3.007 -4.922 -1.666 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.319 -4.223 -0.446 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.215 -5.565 0.238 1.00 0.00 H new ATOM 0 HG LEU B 15 2.595 -2.931 -0.241 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.037 -2.219 2.065 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.584 -2.342 1.045 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.952 -3.620 2.228 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.915 -3.729 1.749 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.849 -5.150 1.863 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.909 -4.944 0.448 1.00 0.00 H new ATOM 540 N TYR B 16 0.294 -6.572 -2.606 1.00 0.00 N ATOM 541 CA TYR B 16 -0.168 -7.865 -3.113 1.00 0.00 C ATOM 542 C TYR B 16 0.602 -8.304 -4.372 1.00 0.00 C ATOM 543 O TYR B 16 1.052 -9.449 -4.451 1.00 0.00 O ATOM 544 CB TYR B 16 -1.682 -7.803 -3.378 1.00 0.00 C ATOM 545 CG TYR B 16 -2.555 -7.616 -2.145 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.255 -8.291 -0.944 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.680 -6.768 -2.198 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.037 -8.088 0.203 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.470 -6.561 -1.049 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.147 -7.215 0.159 1.00 0.00 C ATOM 551 OH TYR B 16 -4.909 -7.006 1.267 1.00 0.00 O ATOM 0 H TYR B 16 -0.424 -5.847 -2.613 1.00 0.00 H new ATOM 0 HA TYR B 16 0.031 -8.620 -2.352 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.879 -6.984 -4.069 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -1.984 -8.723 -3.879 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.416 -8.970 -0.907 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.938 -6.275 -3.123 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.790 -8.600 1.121 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.324 -5.901 -1.093 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.629 -6.376 1.055 1.00 0.00 H new ATOM 561 N LEU B 17 0.820 -7.396 -5.334 1.00 0.00 N ATOM 562 CA LEU B 17 1.535 -7.693 -6.584 1.00 0.00 C ATOM 563 C LEU B 17 3.055 -7.881 -6.394 1.00 0.00 C ATOM 564 O LEU B 17 3.659 -8.684 -7.108 1.00 0.00 O ATOM 565 CB LEU B 17 1.221 -6.598 -7.624 1.00 0.00 C ATOM 566 CG LEU B 17 0.012 -6.912 -8.526 1.00 0.00 C ATOM 567 CD1 LEU B 17 -1.310 -7.098 -7.775 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.176 -5.781 -9.538 1.00 0.00 C ATOM 0 H LEU B 17 0.503 -6.429 -5.266 1.00 0.00 H new ATOM 0 HA LEU B 17 1.176 -8.655 -6.948 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.037 -5.659 -7.102 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.099 -6.446 -8.252 1.00 0.00 H new ATOM 0 HG LEU B 17 0.245 -7.863 -9.005 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.106 -7.315 -8.487 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.216 -7.926 -7.072 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.550 -6.185 -7.230 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.031 -6.003 -10.177 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.351 -4.844 -9.009 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.720 -5.689 -10.151 1.00 0.00 H new ATOM 580 N VAL B 18 3.675 -7.191 -5.430 1.00 0.00 N ATOM 581 CA VAL B 18 5.104 -7.345 -5.084 1.00 0.00 C ATOM 582 C VAL B 18 5.368 -8.668 -4.376 1.00 0.00 C ATOM 583 O VAL B 18 6.305 -9.384 -4.738 1.00 0.00 O ATOM 584 CB VAL B 18 5.579 -6.155 -4.221 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.933 -6.327 -3.517 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.727 -4.940 -5.129 1.00 0.00 C ATOM 0 H VAL B 18 3.196 -6.497 -4.856 1.00 0.00 H new ATOM 0 HA VAL B 18 5.675 -7.352 -6.012 1.00 0.00 H new ATOM 0 HB VAL B 18 4.825 -6.059 -3.439 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.161 -5.429 -2.942 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.888 -7.185 -2.847 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.712 -6.488 -4.262 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.062 -4.085 -4.541 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.459 -5.155 -5.907 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.766 -4.710 -5.588 1.00 0.00 H new ATOM 596 N CYS B 19 4.550 -9.002 -3.378 1.00 0.00 N ATOM 597 CA CYS B 19 4.812 -10.127 -2.479 1.00 0.00 C ATOM 598 C CYS B 19 4.235 -11.471 -2.979 1.00 0.00 C ATOM 599 O CYS B 19 4.870 -12.510 -2.788 1.00 0.00 O ATOM 600 CB CYS B 19 4.361 -9.734 -1.074 1.00 0.00 C ATOM 601 SG CYS B 19 5.149 -8.229 -0.442 1.00 0.00 S ATOM 0 H CYS B 19 3.687 -8.500 -3.170 1.00 0.00 H new ATOM 0 HA CYS B 19 5.884 -10.325 -2.457 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.280 -9.593 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.573 -10.557 -0.392 1.00 0.00 H new ATOM 606 N GLY B 20 3.104 -11.460 -3.696 1.00 0.00 N ATOM 607 CA GLY B 20 2.640 -12.553 -4.564 1.00 0.00 C ATOM 608 C GLY B 20 2.694 -13.974 -3.978 1.00 0.00 C ATOM 609 O GLY B 20 2.243 -14.234 -2.863 1.00 0.00 O ATOM 0 H GLY B 20 2.465 -10.665 -3.689 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.610 -12.344 -4.853 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.236 -12.539 -5.476 1.00 0.00 H new