USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=8 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+ 153:sc= 0.328 (180deg=-0.0343) USER MOD Set 1.2: B 4 GLN : amide:sc= 0.421 K(o=0.75,f=-1.1) USER MOD Set 2.1: A 18 ASN : amide:sc= 0.437 K(o=0.58,f=-1.5) USER MOD Set 2.2: A 21 ASN : amide:sc= 0.142 K(o=0.58,f=-1.5) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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= 0.119 K(o=0.12,f=-3.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.113 K(o=-0.11,f=-1.2) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 2.496 5.042 2.071 1.00 0.00 N ATOM 78 CA CYS A 6 3.776 5.755 2.185 1.00 0.00 C ATOM 79 C CYS A 6 3.589 7.274 1.976 1.00 0.00 C ATOM 80 O CYS A 6 4.301 8.064 2.594 1.00 0.00 O ATOM 81 CB CYS A 6 4.761 5.130 1.177 1.00 0.00 C ATOM 82 SG CYS A 6 5.219 3.409 1.511 1.00 0.00 S ATOM 0 HA CYS A 6 4.185 5.647 3.189 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.321 5.185 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.668 5.734 1.158 1.00 0.00 H new ATOM 87 N CYS A 7 2.574 7.660 1.190 1.00 0.00 N ATOM 88 CA CYS A 7 1.888 8.959 1.092 1.00 0.00 C ATOM 89 C CYS A 7 2.778 10.202 0.871 1.00 0.00 C ATOM 90 O CYS A 7 2.776 10.768 -0.223 1.00 0.00 O ATOM 91 CB CYS A 7 0.904 9.096 2.265 1.00 0.00 C ATOM 92 SG CYS A 7 -0.258 7.709 2.480 1.00 0.00 S ATOM 0 H CYS A 7 2.167 6.995 0.533 1.00 0.00 H new ATOM 0 HA CYS A 7 1.337 8.943 0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.477 9.213 3.185 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.328 10.012 2.129 1.00 0.00 H new ATOM 97 N THR A 8 3.548 10.624 1.876 1.00 0.00 N ATOM 98 CA THR A 8 4.557 11.698 1.775 1.00 0.00 C ATOM 99 C THR A 8 5.827 11.224 1.049 1.00 0.00 C ATOM 100 O THR A 8 6.514 12.027 0.411 1.00 0.00 O ATOM 101 CB THR A 8 4.923 12.208 3.183 1.00 0.00 C ATOM 102 OG1 THR A 8 3.747 12.495 3.919 1.00 0.00 O ATOM 103 CG2 THR A 8 5.752 13.495 3.168 1.00 0.00 C ATOM 0 H THR A 8 3.491 10.221 2.811 1.00 0.00 H new ATOM 0 HA THR A 8 4.120 12.507 1.190 1.00 0.00 H new ATOM 0 HB THR A 8 5.512 11.410 3.635 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.990 12.816 4.812 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.974 13.797 4.192 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.684 13.321 2.631 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.189 14.285 2.671 1.00 0.00 H new ATOM 111 N SER A 9 6.126 9.920 1.101 1.00 0.00 N ATOM 112 CA SER A 9 7.386 9.322 0.633 1.00 0.00 C ATOM 113 C SER A 9 7.208 8.307 -0.506 1.00 0.00 C ATOM 114 O SER A 9 6.177 7.641 -0.627 1.00 0.00 O ATOM 115 CB SER A 9 8.114 8.649 1.804 1.00 0.00 C ATOM 116 OG SER A 9 8.382 9.591 2.835 1.00 0.00 O ATOM 0 H SER A 9 5.479 9.229 1.481 1.00 0.00 H new ATOM 0 HA SER A 9 7.977 10.144 0.230 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.506 7.834 2.197 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.048 8.209 1.454 1.00 0.00 H new ATOM 0 HG SER A 9 8.845 9.144 3.574 1.00 0.00 H new ATOM 122 N ILE A 10 8.264 8.157 -1.312 1.00 0.00 N ATOM 123 CA ILE A 10 8.436 7.082 -2.302 1.00 0.00 C ATOM 124 C ILE A 10 8.507 5.726 -1.578 1.00 0.00 C ATOM 125 O ILE A 10 9.174 5.629 -0.543 1.00 0.00 O ATOM 126 CB ILE A 10 9.743 7.321 -3.107 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.813 8.694 -3.820 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.003 6.201 -4.130 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.876 8.858 -5.020 1.00 0.00 C ATOM 0 H ILE A 10 9.053 8.803 -1.294 1.00 0.00 H new ATOM 0 HA ILE A 10 7.590 7.078 -2.989 1.00 0.00 H new ATOM 0 HB ILE A 10 10.526 7.315 -2.349 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.586 9.474 -3.093 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.837 8.859 -4.155 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.927 6.409 -4.670 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.093 5.247 -3.610 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.173 6.153 -4.835 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.003 9.853 -5.447 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.114 8.107 -5.773 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.843 8.731 -4.695 1.00 0.00 H new ATOM 141 N CYS A 11 7.896 4.673 -2.140 1.00 0.00 N ATOM 142 CA CYS A 11 8.181 3.289 -1.740 1.00 0.00 C ATOM 143 C CYS A 11 8.458 2.370 -2.941 1.00 0.00 C ATOM 144 O CYS A 11 7.587 2.121 -3.776 1.00 0.00 O ATOM 145 CB CYS A 11 7.105 2.712 -0.815 1.00 0.00 C ATOM 146 SG CYS A 11 7.154 3.340 0.886 1.00 0.00 S ATOM 0 H CYS A 11 7.197 4.756 -2.878 1.00 0.00 H new ATOM 0 HA CYS A 11 9.104 3.330 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.125 2.929 -1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.209 1.627 -0.791 1.00 0.00 H new ATOM 151 N SER A 12 9.680 1.836 -2.982 1.00 0.00 N ATOM 152 CA SER A 12 10.146 0.806 -3.922 1.00 0.00 C ATOM 153 C SER A 12 10.024 -0.607 -3.329 1.00 0.00 C ATOM 154 O SER A 12 9.714 -0.765 -2.148 1.00 0.00 O ATOM 155 CB SER A 12 11.587 1.123 -4.338 1.00 0.00 C ATOM 156 OG SER A 12 11.597 2.331 -5.083 1.00 0.00 O ATOM 0 H SER A 12 10.410 2.122 -2.330 1.00 0.00 H new ATOM 0 HA SER A 12 9.508 0.820 -4.806 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.221 1.219 -3.457 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.994 0.308 -4.936 1.00 0.00 H new ATOM 0 HG SER A 12 12.516 2.542 -5.352 1.00 0.00 H new ATOM 162 N LEU A 13 10.276 -1.651 -4.130 1.00 0.00 N ATOM 163 CA LEU A 13 10.021 -3.060 -3.773 1.00 0.00 C ATOM 164 C LEU A 13 10.657 -3.482 -2.434 1.00 0.00 C ATOM 165 O LEU A 13 10.017 -4.178 -1.651 1.00 0.00 O ATOM 166 CB LEU A 13 10.521 -3.979 -4.907 1.00 0.00 C ATOM 167 CG LEU A 13 9.557 -4.140 -6.099 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.326 -2.849 -6.888 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.111 -5.185 -7.068 1.00 0.00 C ATOM 0 H LEU A 13 10.671 -1.541 -5.064 1.00 0.00 H new ATOM 0 HA LEU A 13 8.943 -3.161 -3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.469 -3.588 -5.278 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.724 -4.965 -4.490 1.00 0.00 H new ATOM 0 HG LEU A 13 8.602 -4.442 -5.670 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.637 -3.043 -7.710 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.901 -2.091 -6.230 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.275 -2.492 -7.287 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.429 -5.298 -7.910 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.087 -4.863 -7.432 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.213 -6.140 -6.553 1.00 0.00 H new ATOM 181 N TYR A 14 11.871 -3.010 -2.131 1.00 0.00 N ATOM 182 CA TYR A 14 12.558 -3.246 -0.852 1.00 0.00 C ATOM 183 C TYR A 14 11.784 -2.699 0.367 1.00 0.00 C ATOM 184 O TYR A 14 11.730 -3.341 1.418 1.00 0.00 O ATOM 185 CB TYR A 14 13.954 -2.606 -0.948 1.00 0.00 C ATOM 186 CG TYR A 14 14.697 -2.519 0.371 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.334 -3.658 0.902 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.718 -1.302 1.082 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.989 -3.582 2.148 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.366 -1.224 2.330 1.00 0.00 C ATOM 191 CZ TYR A 14 16.004 -2.366 2.866 1.00 0.00 C ATOM 192 OH TYR A 14 16.635 -2.303 4.072 1.00 0.00 O ATOM 0 H TYR A 14 12.416 -2.442 -2.779 1.00 0.00 H new ATOM 0 HA TYR A 14 12.629 -4.321 -0.687 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.556 -3.180 -1.652 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.852 -1.602 -1.360 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.320 -4.589 0.355 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.236 -0.428 0.669 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.480 -4.454 2.554 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.375 -0.293 2.877 1.00 0.00 H new ATOM 0 HH TYR A 14 16.555 -1.397 4.436 1.00 0.00 H new ATOM 202 N GLN A 15 11.146 -1.534 0.221 1.00 0.00 N ATOM 203 CA GLN A 15 10.333 -0.893 1.265 1.00 0.00 C ATOM 204 C GLN A 15 8.977 -1.598 1.414 1.00 0.00 C ATOM 205 O GLN A 15 8.474 -1.770 2.523 1.00 0.00 O ATOM 206 CB GLN A 15 10.114 0.593 0.924 1.00 0.00 C ATOM 207 CG GLN A 15 11.432 1.367 0.778 1.00 0.00 C ATOM 208 CD GLN A 15 11.223 2.767 0.221 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.470 3.025 -0.950 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.710 3.699 0.993 1.00 0.00 N ATOM 0 H GLN A 15 11.180 -0.996 -0.645 1.00 0.00 H new ATOM 0 HA GLN A 15 10.869 -0.972 2.211 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.548 0.669 -0.004 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.510 1.056 1.705 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.920 1.435 1.750 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.104 0.814 0.122 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.501 3.494 1.970 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.521 4.627 0.615 1.00 0.00 H new ATOM 219 N LEU A 16 8.408 -2.042 0.290 1.00 0.00 N ATOM 220 CA LEU A 16 7.124 -2.745 0.230 1.00 0.00 C ATOM 221 C LEU A 16 7.212 -4.176 0.796 1.00 0.00 C ATOM 222 O LEU A 16 6.333 -4.598 1.546 1.00 0.00 O ATOM 223 CB LEU A 16 6.614 -2.705 -1.221 1.00 0.00 C ATOM 224 CG LEU A 16 6.302 -1.294 -1.756 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.851 -1.380 -3.211 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.228 -0.561 -0.950 1.00 0.00 C ATOM 0 H LEU A 16 8.839 -1.919 -0.626 1.00 0.00 H new ATOM 0 HA LEU A 16 6.402 -2.239 0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.361 -3.167 -1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.712 -3.313 -1.291 1.00 0.00 H new ATOM 0 HG LEU A 16 7.225 -0.722 -1.664 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.632 -0.379 -3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.644 -1.826 -3.812 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.955 -1.997 -3.278 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.059 0.425 -1.382 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.300 -1.133 -0.976 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.559 -0.453 0.083 1.00 0.00 H new ATOM 238 N GLU A 17 8.312 -4.893 0.548 1.00 0.00 N ATOM 239 CA GLU A 17 8.620 -6.190 1.177 1.00 0.00 C ATOM 240 C GLU A 17 8.667 -6.114 2.715 1.00 0.00 C ATOM 241 O GLU A 17 8.352 -7.096 3.392 1.00 0.00 O ATOM 242 CB GLU A 17 9.975 -6.703 0.654 1.00 0.00 C ATOM 243 CG GLU A 17 9.897 -7.338 -0.742 1.00 0.00 C ATOM 244 CD GLU A 17 9.575 -8.846 -0.673 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.503 -9.226 -0.144 1.00 0.00 O ATOM 246 OE2 GLU A 17 10.405 -9.666 -1.141 1.00 0.00 O1- ATOM 0 H GLU A 17 9.030 -4.586 -0.108 1.00 0.00 H new ATOM 0 HA GLU A 17 7.815 -6.875 0.911 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.682 -5.874 0.627 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.371 -7.437 1.356 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.132 -6.830 -1.329 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.845 -7.193 -1.260 1.00 0.00 H new ATOM 253 N ASN A 18 8.985 -4.947 3.290 1.00 0.00 N ATOM 254 CA ASN A 18 9.026 -4.745 4.742 1.00 0.00 C ATOM 255 C ASN A 18 7.631 -4.721 5.413 1.00 0.00 C ATOM 256 O ASN A 18 7.536 -4.696 6.642 1.00 0.00 O ATOM 257 CB ASN A 18 9.858 -3.490 5.055 1.00 0.00 C ATOM 258 CG ASN A 18 10.410 -3.497 6.476 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.891 -4.504 6.983 1.00 0.00 O ATOM 260 ND2 ASN A 18 10.398 -2.371 7.152 1.00 0.00 N ATOM 0 H ASN A 18 9.223 -4.111 2.756 1.00 0.00 H new ATOM 0 HA ASN A 18 9.512 -5.614 5.185 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.684 -3.420 4.348 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.240 -2.603 4.913 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.788 -2.338 8.094 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.999 -1.530 6.735 1.00 0.00 H new ATOM 267 N TYR A 19 6.550 -4.765 4.625 1.00 0.00 N ATOM 268 CA TYR A 19 5.177 -5.004 5.095 1.00 0.00 C ATOM 269 C TYR A 19 4.751 -6.482 5.010 1.00 0.00 C ATOM 270 O TYR A 19 3.704 -6.854 5.543 1.00 0.00 O ATOM 271 CB TYR A 19 4.217 -4.110 4.301 1.00 0.00 C ATOM 272 CG TYR A 19 4.474 -2.625 4.467 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.342 -2.025 5.733 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.859 -1.846 3.361 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.579 -0.647 5.891 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.123 -0.472 3.515 1.00 0.00 C ATOM 277 CZ TYR A 19 4.986 0.129 4.785 1.00 0.00 C ATOM 278 OH TYR A 19 5.261 1.451 4.951 1.00 0.00 O ATOM 0 H TYR A 19 6.606 -4.632 3.615 1.00 0.00 H new ATOM 0 HA TYR A 19 5.140 -4.750 6.154 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.291 -4.365 3.244 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.195 -4.328 4.611 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.058 -2.624 6.586 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.953 -2.305 2.388 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.450 -0.184 6.858 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.429 0.120 2.665 1.00 0.00 H new ATOM 0 HH TYR A 19 5.528 1.840 4.092 1.00 0.00 H new ATOM 288 N CYS A 20 5.557 -7.330 4.358 1.00 0.00 N ATOM 289 CA CYS A 20 5.261 -8.740 4.088 1.00 0.00 C ATOM 290 C CYS A 20 6.194 -9.705 4.843 1.00 0.00 C ATOM 291 O CYS A 20 5.760 -10.788 5.246 1.00 0.00 O ATOM 292 CB CYS A 20 5.339 -8.950 2.571 1.00 0.00 C ATOM 293 SG CYS A 20 4.217 -7.892 1.618 1.00 0.00 S ATOM 0 H CYS A 20 6.464 -7.042 3.992 1.00 0.00 H new ATOM 0 HA CYS A 20 4.261 -8.971 4.455 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.362 -8.766 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.115 -9.993 2.347 1.00 0.00 H new ATOM 298 N ASN A 21 7.455 -9.322 5.071 1.00 0.00 N ATOM 299 CA ASN A 21 8.464 -10.108 5.790 1.00 0.00 C ATOM 300 C ASN A 21 8.056 -10.391 7.250 1.00 0.00 C ATOM 301 O ASN A 21 8.804 -11.017 8.014 1.00 0.00 O ATOM 302 CB ASN A 21 9.832 -9.396 5.675 1.00 0.00 C ATOM 303 CG ASN A 21 9.929 -8.064 6.413 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.004 -7.592 7.058 1.00 0.00 O ATOM 305 ND2 ASN A 21 11.060 -7.399 6.332 1.00 0.00 N ATOM 0 H ASN A 21 7.814 -8.424 4.748 1.00 0.00 H new ATOM 0 HA ASN A 21 8.546 -11.091 5.327 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.605 -10.063 6.057 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.049 -9.227 4.620 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.158 -6.500 6.804 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.840 -7.782 5.797 1.00 0.00 H new ATOM 313 N PHE B 1 4.607 2.905 -9.228 1.00 0.00 N ATOM 314 CA PHE B 1 5.860 2.317 -8.746 1.00 0.00 C ATOM 315 C PHE B 1 6.464 1.316 -9.764 1.00 0.00 C ATOM 316 O PHE B 1 5.765 0.821 -10.652 1.00 0.00 O ATOM 317 CB PHE B 1 5.622 1.703 -7.353 1.00 0.00 C ATOM 318 CG PHE B 1 5.106 0.274 -7.356 1.00 0.00 C ATOM 319 CD1 PHE B 1 3.763 -0.013 -7.674 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.985 -0.782 -7.048 1.00 0.00 C ATOM 321 CE1 PHE B 1 3.306 -1.342 -7.684 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.530 -2.111 -7.068 1.00 0.00 C ATOM 323 CZ PHE B 1 4.190 -2.393 -7.386 1.00 0.00 C ATOM 0 H1 PHE B 1 4.018 3.180 -8.416 1.00 0.00 H new ATOM 0 H2 PHE B 1 4.817 3.745 -9.804 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.096 2.208 -9.807 1.00 0.00 H new ATOM 0 HA PHE B 1 6.613 3.099 -8.647 1.00 0.00 H new ATOM 0 HB2 PHE B 1 6.558 1.733 -6.795 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.910 2.328 -6.815 1.00 0.00 H new ATOM 0 HD1 PHE B 1 3.083 0.792 -7.911 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.013 -0.569 -6.795 1.00 0.00 H new ATOM 0 HE1 PHE B 1 2.274 -1.556 -7.921 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.211 -2.917 -6.839 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.841 -3.415 -7.401 1.00 0.00 H new ATOM 333 N VAL B 2 7.752 0.955 -9.713 1.00 0.00 N ATOM 334 CA VAL B 2 8.831 1.363 -8.785 1.00 0.00 C ATOM 335 C VAL B 2 9.223 2.848 -8.924 1.00 0.00 C ATOM 336 O VAL B 2 8.959 3.459 -9.958 1.00 0.00 O ATOM 337 CB VAL B 2 10.030 0.409 -9.006 1.00 0.00 C ATOM 338 CG1 VAL B 2 10.752 0.627 -10.341 1.00 0.00 C ATOM 339 CG2 VAL B 2 11.056 0.451 -7.873 1.00 0.00 C ATOM 0 H VAL B 2 8.112 0.292 -10.399 1.00 0.00 H new ATOM 0 HA VAL B 2 8.473 1.278 -7.759 1.00 0.00 H new ATOM 0 HB VAL B 2 9.568 -0.578 -9.022 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.580 -0.077 -10.426 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.054 0.467 -11.163 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.136 1.646 -10.385 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.869 -0.241 -8.092 1.00 0.00 H new ATOM 0 HG22 VAL B 2 11.455 1.461 -7.780 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.577 0.163 -6.937 1.00 0.00 H new ATOM 349 N ASN B 3 9.848 3.435 -7.894 1.00 0.00 N ATOM 350 CA ASN B 3 10.262 4.851 -7.825 1.00 0.00 C ATOM 351 C ASN B 3 9.107 5.884 -7.913 1.00 0.00 C ATOM 352 O ASN B 3 9.279 6.970 -8.473 1.00 0.00 O ATOM 353 CB ASN B 3 11.427 5.130 -8.803 1.00 0.00 C ATOM 354 CG ASN B 3 12.665 4.288 -8.544 1.00 0.00 C ATOM 355 OD1 ASN B 3 13.208 4.254 -7.448 1.00 0.00 O ATOM 356 ND2 ASN B 3 13.175 3.603 -9.543 1.00 0.00 N ATOM 0 H ASN B 3 10.091 2.918 -7.049 1.00 0.00 H new ATOM 0 HA ASN B 3 10.635 5.006 -6.813 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.084 4.950 -9.822 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.697 6.184 -8.739 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.019 3.047 -9.402 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.727 3.627 -10.459 1.00 0.00 H new ATOM 363 N GLN B 4 7.930 5.568 -7.358 1.00 0.00 N ATOM 364 CA GLN B 4 6.817 6.515 -7.146 1.00 0.00 C ATOM 365 C GLN B 4 6.230 6.401 -5.725 1.00 0.00 C ATOM 366 O GLN B 4 6.488 5.443 -4.989 1.00 0.00 O ATOM 367 CB GLN B 4 5.697 6.325 -8.194 1.00 0.00 C ATOM 368 CG GLN B 4 5.987 6.889 -9.596 1.00 0.00 C ATOM 369 CD GLN B 4 6.632 5.879 -10.540 1.00 0.00 C ATOM 370 OE1 GLN B 4 5.999 4.948 -11.023 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.902 6.019 -10.844 1.00 0.00 N ATOM 0 H GLN B 4 7.716 4.625 -7.034 1.00 0.00 H new ATOM 0 HA GLN B 4 7.236 7.514 -7.265 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.491 5.259 -8.288 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.788 6.793 -7.816 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.054 7.241 -10.037 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.642 7.755 -9.502 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.439 6.790 -10.448 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.351 5.356 -11.476 1.00 0.00 H new ATOM 380 N HIS B 5 5.420 7.391 -5.342 1.00 0.00 N ATOM 381 CA HIS B 5 4.590 7.375 -4.133 1.00 0.00 C ATOM 382 C HIS B 5 3.461 6.338 -4.234 1.00 0.00 C ATOM 383 O HIS B 5 2.884 6.124 -5.302 1.00 0.00 O ATOM 384 CB HIS B 5 3.999 8.773 -3.894 1.00 0.00 C ATOM 385 CG HIS B 5 5.037 9.826 -3.591 1.00 0.00 C ATOM 386 ND1 HIS B 5 5.877 10.446 -4.519 1.00 0.00 N ATOM 387 CD2 HIS B 5 5.336 10.294 -2.348 1.00 0.00 C ATOM 388 CE1 HIS B 5 6.679 11.255 -3.806 1.00 0.00 C ATOM 389 NE2 HIS B 5 6.368 11.193 -2.499 1.00 0.00 N ATOM 0 H HIS B 5 5.320 8.252 -5.880 1.00 0.00 H new ATOM 0 HA HIS B 5 5.224 7.094 -3.292 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.435 9.075 -4.776 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.293 8.723 -3.065 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.856 10.014 -1.422 1.00 0.00 H new ATOM 0 HE1 HIS B 5 7.463 11.869 -4.224 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.818 11.720 -1.750 1.00 0.00 H new ATOM 397 N LEU B 6 3.110 5.740 -3.094 1.00 0.00 N ATOM 398 CA LEU B 6 1.955 4.855 -2.900 1.00 0.00 C ATOM 399 C LEU B 6 1.269 5.235 -1.586 1.00 0.00 C ATOM 400 O LEU B 6 1.953 5.570 -0.624 1.00 0.00 O ATOM 401 CB LEU B 6 2.422 3.388 -2.854 1.00 0.00 C ATOM 402 CG LEU B 6 2.929 2.821 -4.193 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.585 1.470 -3.930 1.00 0.00 C ATOM 404 CD2 LEU B 6 1.795 2.623 -5.200 1.00 0.00 C ATOM 0 H LEU B 6 3.649 5.865 -2.237 1.00 0.00 H new ATOM 0 HA LEU B 6 1.253 4.966 -3.727 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.218 3.300 -2.115 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.594 2.770 -2.506 1.00 0.00 H new ATOM 0 HG LEU B 6 3.635 3.535 -4.616 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.950 1.054 -4.869 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.420 1.599 -3.241 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.855 0.790 -3.492 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.199 2.222 -6.129 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.063 1.926 -4.792 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.313 3.580 -5.398 1.00 0.00 H new ATOM 416 N CYS B 7 -0.060 5.197 -1.519 1.00 0.00 N ATOM 417 CA CYS B 7 -0.816 5.613 -0.334 1.00 0.00 C ATOM 418 C CYS B 7 -2.125 4.823 -0.203 1.00 0.00 C ATOM 419 O CYS B 7 -2.771 4.526 -1.211 1.00 0.00 O ATOM 420 CB CYS B 7 -1.077 7.124 -0.440 1.00 0.00 C ATOM 421 SG CYS B 7 -1.703 7.945 1.054 1.00 0.00 S ATOM 0 H CYS B 7 -0.648 4.876 -2.288 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.239 5.403 0.567 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.147 7.611 -0.733 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.792 7.291 -1.246 1.00 0.00 H new ATOM 426 N GLY B 8 -2.531 4.483 1.025 1.00 0.00 N ATOM 427 CA GLY B 8 -3.813 3.820 1.288 1.00 0.00 C ATOM 428 C GLY B 8 -3.993 2.508 0.516 1.00 0.00 C ATOM 429 O GLY B 8 -3.097 1.659 0.472 1.00 0.00 O ATOM 0 H GLY B 8 -1.980 4.660 1.865 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.896 3.618 2.356 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.625 4.500 1.028 1.00 0.00 H new ATOM 433 N SER B 9 -5.151 2.359 -0.131 1.00 0.00 N ATOM 434 CA SER B 9 -5.507 1.186 -0.943 1.00 0.00 C ATOM 435 C SER B 9 -4.537 0.921 -2.104 1.00 0.00 C ATOM 436 O SER B 9 -4.357 -0.233 -2.487 1.00 0.00 O ATOM 437 CB SER B 9 -6.920 1.355 -1.514 1.00 0.00 C ATOM 438 OG SER B 9 -7.854 1.605 -0.472 1.00 0.00 O ATOM 0 H SER B 9 -5.887 3.065 -0.106 1.00 0.00 H new ATOM 0 HA SER B 9 -5.451 0.329 -0.272 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.934 2.179 -2.227 1.00 0.00 H new ATOM 0 HB3 SER B 9 -7.208 0.456 -2.060 1.00 0.00 H new ATOM 0 HG SER B 9 -8.750 1.712 -0.854 1.00 0.00 H new ATOM 444 N HIS B 10 -3.865 1.945 -2.645 1.00 0.00 N ATOM 445 CA HIS B 10 -2.889 1.774 -3.733 1.00 0.00 C ATOM 446 C HIS B 10 -1.601 1.082 -3.268 1.00 0.00 C ATOM 447 O HIS B 10 -1.010 0.324 -4.036 1.00 0.00 O ATOM 448 CB HIS B 10 -2.588 3.128 -4.392 1.00 0.00 C ATOM 449 CG HIS B 10 -3.807 3.779 -4.999 1.00 0.00 C ATOM 450 ND1 HIS B 10 -4.639 4.708 -4.365 1.00 0.00 N ATOM 451 CD2 HIS B 10 -4.296 3.534 -6.250 1.00 0.00 C ATOM 452 CE1 HIS B 10 -5.606 5.004 -5.251 1.00 0.00 C ATOM 453 NE2 HIS B 10 -5.423 4.314 -6.390 1.00 0.00 N ATOM 0 H HIS B 10 -3.981 2.913 -2.344 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.339 1.113 -4.474 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -2.158 3.799 -3.648 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.835 2.988 -5.168 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -3.881 2.861 -6.985 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.415 5.697 -5.073 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.018 4.360 -7.217 1.00 0.00 H new ATOM 461 N LEU B 11 -1.199 1.265 -2.002 1.00 0.00 N ATOM 462 CA LEU B 11 -0.112 0.484 -1.397 1.00 0.00 C ATOM 463 C LEU B 11 -0.567 -0.970 -1.192 1.00 0.00 C ATOM 464 O LEU B 11 0.126 -1.890 -1.612 1.00 0.00 O ATOM 465 CB LEU B 11 0.358 1.165 -0.094 1.00 0.00 C ATOM 466 CG LEU B 11 1.774 0.763 0.379 1.00 0.00 C ATOM 467 CD1 LEU B 11 2.133 1.566 1.621 1.00 0.00 C ATOM 468 CD2 LEU B 11 1.940 -0.709 0.736 1.00 0.00 C ATOM 0 H LEU B 11 -1.615 1.953 -1.374 1.00 0.00 H new ATOM 0 HA LEU B 11 0.750 0.452 -2.063 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.332 2.245 -0.237 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.353 0.931 0.698 1.00 0.00 H new ATOM 0 HG LEU B 11 2.426 0.967 -0.471 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.131 1.287 1.959 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.115 2.630 1.384 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.411 1.358 2.410 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.966 -0.892 1.056 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.256 -0.967 1.545 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.717 -1.322 -0.137 1.00 0.00 H new ATOM 480 N VAL B 12 -1.767 -1.191 -0.642 1.00 0.00 N ATOM 481 CA VAL B 12 -2.335 -2.544 -0.458 1.00 0.00 C ATOM 482 C VAL B 12 -2.405 -3.315 -1.787 1.00 0.00 C ATOM 483 O VAL B 12 -1.972 -4.464 -1.853 1.00 0.00 O ATOM 484 CB VAL B 12 -3.712 -2.465 0.234 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.416 -3.826 0.308 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.563 -1.928 1.665 1.00 0.00 C ATOM 0 H VAL B 12 -2.375 -0.442 -0.311 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.666 -3.105 0.194 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.318 -1.793 -0.373 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.380 -3.711 0.804 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.571 -4.211 -0.700 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.799 -4.525 0.872 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.543 -1.879 2.139 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.916 -2.593 2.238 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.124 -0.931 1.636 1.00 0.00 H new ATOM 496 N GLU B 13 -2.854 -2.674 -2.871 1.00 0.00 N ATOM 497 CA GLU B 13 -2.837 -3.252 -4.224 1.00 0.00 C ATOM 498 C GLU B 13 -1.413 -3.547 -4.729 1.00 0.00 C ATOM 499 O GLU B 13 -1.191 -4.590 -5.347 1.00 0.00 O ATOM 500 CB GLU B 13 -3.550 -2.308 -5.209 1.00 0.00 C ATOM 501 CG GLU B 13 -5.079 -2.301 -5.060 1.00 0.00 C ATOM 502 CD GLU B 13 -5.716 -3.600 -5.593 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.972 -3.696 -6.819 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -5.975 -4.530 -4.792 1.00 0.00 O ATOM 0 H GLU B 13 -3.243 -1.732 -2.837 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.364 -4.205 -4.167 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.175 -1.295 -5.064 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.294 -2.600 -6.228 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.341 -2.173 -4.010 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.492 -1.447 -5.597 1.00 0.00 H new ATOM 511 N ALA B 14 -0.432 -2.687 -4.432 1.00 0.00 N ATOM 512 CA ALA B 14 0.972 -2.930 -4.762 1.00 0.00 C ATOM 513 C ALA B 14 1.561 -4.130 -3.994 1.00 0.00 C ATOM 514 O ALA B 14 2.330 -4.895 -4.573 1.00 0.00 O ATOM 515 CB ALA B 14 1.783 -1.650 -4.528 1.00 0.00 C ATOM 0 H ALA B 14 -0.593 -1.800 -3.954 1.00 0.00 H new ATOM 0 HA ALA B 14 1.031 -3.198 -5.817 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.829 -1.832 -4.774 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.395 -0.852 -5.161 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.703 -1.354 -3.482 1.00 0.00 H new ATOM 521 N LEU B 15 1.168 -4.379 -2.738 1.00 0.00 N ATOM 522 CA LEU B 15 1.621 -5.568 -1.996 1.00 0.00 C ATOM 523 C LEU B 15 1.107 -6.875 -2.618 1.00 0.00 C ATOM 524 O LEU B 15 1.834 -7.866 -2.625 1.00 0.00 O ATOM 525 CB LEU B 15 1.247 -5.479 -0.506 1.00 0.00 C ATOM 526 CG LEU B 15 1.846 -4.285 0.254 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.502 -4.349 1.738 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.364 -4.195 0.120 1.00 0.00 C ATOM 0 H LEU B 15 0.537 -3.774 -2.212 1.00 0.00 H new ATOM 0 HA LEU B 15 2.708 -5.585 -2.069 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.161 -5.433 -0.424 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.565 -6.398 -0.014 1.00 0.00 H new ATOM 0 HG LEU B 15 1.404 -3.399 -0.202 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.939 -3.492 2.250 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.419 -4.332 1.862 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.902 -5.269 2.165 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.728 -3.332 0.678 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.819 -5.102 0.517 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.631 -4.086 -0.931 1.00 0.00 H new ATOM 540 N TYR B 16 -0.072 -6.872 -3.245 1.00 0.00 N ATOM 541 CA TYR B 16 -0.565 -8.013 -4.033 1.00 0.00 C ATOM 542 C TYR B 16 0.159 -8.206 -5.389 1.00 0.00 C ATOM 543 O TYR B 16 -0.056 -9.219 -6.059 1.00 0.00 O ATOM 544 CB TYR B 16 -2.092 -7.925 -4.170 1.00 0.00 C ATOM 545 CG TYR B 16 -2.818 -8.196 -2.862 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.682 -9.456 -2.248 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.596 -7.199 -2.241 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.283 -9.707 -1.004 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.203 -7.447 -0.994 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.033 -8.700 -0.361 1.00 0.00 C ATOM 551 OH TYR B 16 -4.580 -8.936 0.864 1.00 0.00 O ATOM 0 H TYR B 16 -0.715 -6.080 -3.223 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.319 -8.921 -3.483 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.363 -6.933 -4.532 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.427 -8.641 -4.921 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.113 -10.233 -2.736 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.728 -6.241 -2.723 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.171 -10.675 -0.538 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.798 -6.680 -0.521 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.063 -8.139 1.166 1.00 0.00 H new ATOM 561 N LEU B 17 1.056 -7.288 -5.777 1.00 0.00 N ATOM 562 CA LEU B 17 2.016 -7.457 -6.882 1.00 0.00 C ATOM 563 C LEU B 17 3.413 -7.858 -6.370 1.00 0.00 C ATOM 564 O LEU B 17 4.032 -8.782 -6.899 1.00 0.00 O ATOM 565 CB LEU B 17 2.101 -6.161 -7.718 1.00 0.00 C ATOM 566 CG LEU B 17 0.777 -5.656 -8.325 1.00 0.00 C ATOM 567 CD1 LEU B 17 1.017 -4.356 -9.090 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.159 -6.671 -9.290 1.00 0.00 C ATOM 0 H LEU B 17 1.137 -6.380 -5.319 1.00 0.00 H new ATOM 0 HA LEU B 17 1.654 -8.268 -7.514 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.512 -5.373 -7.087 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.811 -6.322 -8.529 1.00 0.00 H new ATOM 0 HG LEU B 17 0.088 -5.499 -7.495 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.077 -4.006 -9.516 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.411 -3.601 -8.410 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.735 -4.532 -9.891 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.772 -6.271 -9.692 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.853 -6.865 -10.107 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.045 -7.601 -8.759 1.00 0.00 H new ATOM 580 N VAL B 18 3.902 -7.181 -5.325 1.00 0.00 N ATOM 581 CA VAL B 18 5.271 -7.303 -4.778 1.00 0.00 C ATOM 582 C VAL B 18 5.449 -8.556 -3.913 1.00 0.00 C ATOM 583 O VAL B 18 6.507 -9.186 -3.948 1.00 0.00 O ATOM 584 CB VAL B 18 5.620 -6.016 -3.997 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.978 -6.029 -3.285 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.655 -4.841 -4.975 1.00 0.00 C ATOM 0 H VAL B 18 3.337 -6.504 -4.812 1.00 0.00 H new ATOM 0 HA VAL B 18 5.965 -7.419 -5.610 1.00 0.00 H new ATOM 0 HB VAL B 18 4.850 -5.934 -3.230 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.126 -5.081 -2.767 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.002 -6.845 -2.563 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.772 -6.170 -4.018 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.900 -3.926 -4.436 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.410 -5.026 -5.739 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.679 -4.732 -5.448 1.00 0.00 H new ATOM 596 N CYS B 19 4.400 -8.947 -3.186 1.00 0.00 N ATOM 597 CA CYS B 19 4.372 -10.098 -2.273 1.00 0.00 C ATOM 598 C CYS B 19 3.489 -11.264 -2.778 1.00 0.00 C ATOM 599 O CYS B 19 3.316 -12.263 -2.076 1.00 0.00 O ATOM 600 CB CYS B 19 3.960 -9.612 -0.874 1.00 0.00 C ATOM 601 SG CYS B 19 4.846 -8.136 -0.296 1.00 0.00 S ATOM 0 H CYS B 19 3.509 -8.452 -3.217 1.00 0.00 H new ATOM 0 HA CYS B 19 5.375 -10.521 -2.227 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.891 -9.400 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.122 -10.420 -0.161 1.00 0.00 H new ATOM 606 N GLY B 20 2.937 -11.160 -3.994 1.00 0.00 N ATOM 607 CA GLY B 20 2.131 -12.208 -4.634 1.00 0.00 C ATOM 608 C GLY B 20 0.808 -12.491 -3.910 1.00 0.00 C ATOM 609 O GLY B 20 0.050 -11.575 -3.593 1.00 0.00 O ATOM 0 H GLY B 20 3.041 -10.327 -4.573 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.918 -11.914 -5.662 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.715 -13.127 -4.680 1.00 0.00 H new