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: A 15 GLN : amide:sc= 0.418 K(o=2.1,f=-1.4) USER MOD Set 1.2: A 18 ASN : amide:sc= 1.07 K(o=2.1,f=-0.44) USER MOD Set 1.3: A 21 ASN : amide:sc= 0.57 K(o=2.1,f=0.66) USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 2.2: B 3 ASN : amide:sc= -0.0486 X(o=-0.049,f=-0.5) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00157 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 150:sc= 0 USER MOD Single : B 1 PHE N :NH3+ -160:sc= 0.011 (180deg=-0.0868) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : B 5 HIS : no HD1:sc= 0 X(o=0,f=-0.068) USER MOD Single : B 9 SER OG : rot -40:sc= 1.09 USER MOD Single : B 10 HIS : no HD1:sc=-0.00503 X(o=-0.005,f=-0.00081) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 2.093 4.046 4.240 1.00 0.00 N ATOM 78 CA CYS A 6 3.417 4.668 4.079 1.00 0.00 C ATOM 79 C CYS A 6 3.305 6.192 3.846 1.00 0.00 C ATOM 80 O CYS A 6 4.068 6.976 4.409 1.00 0.00 O ATOM 81 CB CYS A 6 4.132 3.917 2.946 1.00 0.00 C ATOM 82 SG CYS A 6 5.921 4.155 2.841 1.00 0.00 S ATOM 0 HA CYS A 6 4.009 4.581 4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.934 2.851 3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.689 4.223 1.998 1.00 0.00 H new ATOM 87 N CYS A 7 2.281 6.595 3.086 1.00 0.00 N ATOM 88 CA CYS A 7 1.717 7.937 2.900 1.00 0.00 C ATOM 89 C CYS A 7 2.723 9.091 2.703 1.00 0.00 C ATOM 90 O CYS A 7 3.063 9.418 1.566 1.00 0.00 O ATOM 91 CB CYS A 7 0.641 8.211 3.964 1.00 0.00 C ATOM 92 SG CYS A 7 -0.573 9.443 3.423 1.00 0.00 S ATOM 0 H CYS A 7 1.771 5.913 2.524 1.00 0.00 H new ATOM 0 HA CYS A 7 1.240 7.921 1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.127 7.280 4.204 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.120 8.556 4.880 1.00 0.00 H new ATOM 97 N THR A 8 3.189 9.724 3.784 1.00 0.00 N ATOM 98 CA THR A 8 4.145 10.850 3.748 1.00 0.00 C ATOM 99 C THR A 8 5.574 10.421 3.393 1.00 0.00 C ATOM 100 O THR A 8 6.386 11.259 2.994 1.00 0.00 O ATOM 101 CB THR A 8 4.156 11.598 5.091 1.00 0.00 C ATOM 102 OG1 THR A 8 4.364 10.691 6.156 1.00 0.00 O ATOM 103 CG2 THR A 8 2.831 12.318 5.348 1.00 0.00 C ATOM 0 H THR A 8 2.910 9.467 4.731 1.00 0.00 H new ATOM 0 HA THR A 8 3.797 11.511 2.954 1.00 0.00 H new ATOM 0 HB THR A 8 4.963 12.329 5.038 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.371 11.180 7.005 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.878 12.835 6.306 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.650 13.042 4.554 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.019 11.591 5.367 1.00 0.00 H new ATOM 111 N SER A 9 5.878 9.121 3.484 1.00 0.00 N ATOM 112 CA SER A 9 7.134 8.501 3.049 1.00 0.00 C ATOM 113 C SER A 9 6.957 7.677 1.766 1.00 0.00 C ATOM 114 O SER A 9 5.843 7.310 1.375 1.00 0.00 O ATOM 115 CB SER A 9 7.710 7.651 4.186 1.00 0.00 C ATOM 116 OG SER A 9 9.056 7.301 3.909 1.00 0.00 O ATOM 0 H SER A 9 5.227 8.443 3.880 1.00 0.00 H new ATOM 0 HA SER A 9 7.841 9.295 2.808 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.657 8.203 5.124 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.112 6.749 4.313 1.00 0.00 H new ATOM 0 HG SER A 9 9.411 6.760 4.645 1.00 0.00 H new ATOM 122 N ILE A 10 8.075 7.393 1.098 1.00 0.00 N ATOM 123 CA ILE A 10 8.153 6.590 -0.129 1.00 0.00 C ATOM 124 C ILE A 10 8.368 5.118 0.237 1.00 0.00 C ATOM 125 O ILE A 10 9.293 4.787 0.984 1.00 0.00 O ATOM 126 CB ILE A 10 9.253 7.147 -1.064 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.837 8.561 -1.532 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.511 6.227 -2.271 1.00 0.00 C ATOM 129 CD1 ILE A 10 9.850 9.278 -2.426 1.00 0.00 C ATOM 0 H ILE A 10 8.988 7.727 1.406 1.00 0.00 H new ATOM 0 HA ILE A 10 7.215 6.654 -0.681 1.00 0.00 H new ATOM 0 HB ILE A 10 10.189 7.197 -0.508 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.892 8.484 -2.070 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.653 9.178 -0.652 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.291 6.660 -2.898 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.831 5.246 -1.919 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.594 6.123 -2.852 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.464 10.260 -2.699 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.791 9.395 -1.889 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.018 8.691 -3.329 1.00 0.00 H new ATOM 141 N CYS A 11 7.543 4.233 -0.327 1.00 0.00 N ATOM 142 CA CYS A 11 7.672 2.784 -0.177 1.00 0.00 C ATOM 143 C CYS A 11 7.986 2.129 -1.527 1.00 0.00 C ATOM 144 O CYS A 11 7.104 1.641 -2.234 1.00 0.00 O ATOM 145 CB CYS A 11 6.446 2.194 0.532 1.00 0.00 C ATOM 146 SG CYS A 11 6.551 2.285 2.341 1.00 0.00 S ATOM 0 H CYS A 11 6.753 4.509 -0.911 1.00 0.00 H new ATOM 0 HA CYS A 11 8.520 2.562 0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.553 2.723 0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.329 1.152 0.234 1.00 0.00 H new ATOM 151 N SER A 12 9.276 2.118 -1.865 1.00 0.00 N ATOM 152 CA SER A 12 9.834 1.382 -3.006 1.00 0.00 C ATOM 153 C SER A 12 9.718 -0.138 -2.822 1.00 0.00 C ATOM 154 O SER A 12 9.407 -0.608 -1.725 1.00 0.00 O ATOM 155 CB SER A 12 11.307 1.770 -3.204 1.00 0.00 C ATOM 156 OG SER A 12 11.450 3.179 -3.228 1.00 0.00 O ATOM 0 H SER A 12 9.982 2.634 -1.340 1.00 0.00 H new ATOM 0 HA SER A 12 9.255 1.653 -3.889 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.911 1.351 -2.399 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.679 1.345 -4.136 1.00 0.00 H new ATOM 0 HG SER A 12 12.394 3.410 -3.353 1.00 0.00 H new ATOM 162 N LEU A 13 10.023 -0.925 -3.860 1.00 0.00 N ATOM 163 CA LEU A 13 9.941 -2.400 -3.845 1.00 0.00 C ATOM 164 C LEU A 13 10.564 -3.057 -2.595 1.00 0.00 C ATOM 165 O LEU A 13 9.956 -3.952 -2.012 1.00 0.00 O ATOM 166 CB LEU A 13 10.620 -2.959 -5.110 1.00 0.00 C ATOM 167 CG LEU A 13 9.902 -2.650 -6.436 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.729 -3.178 -7.608 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.516 -3.293 -6.505 1.00 0.00 C ATOM 0 H LEU A 13 10.341 -0.552 -4.755 1.00 0.00 H new ATOM 0 HA LEU A 13 8.880 -2.648 -3.820 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.633 -2.561 -5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.707 -4.041 -5.007 1.00 0.00 H new ATOM 0 HG LEU A 13 9.789 -1.567 -6.492 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.216 -2.957 -8.544 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.708 -2.698 -7.608 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.854 -4.256 -7.509 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.048 -3.047 -7.458 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.612 -4.375 -6.416 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.899 -2.915 -5.690 1.00 0.00 H new ATOM 181 N TYR A 14 11.722 -2.577 -2.128 1.00 0.00 N ATOM 182 CA TYR A 14 12.372 -3.071 -0.905 1.00 0.00 C ATOM 183 C TYR A 14 11.515 -2.872 0.361 1.00 0.00 C ATOM 184 O TYR A 14 11.446 -3.761 1.212 1.00 0.00 O ATOM 185 CB TYR A 14 13.730 -2.366 -0.753 1.00 0.00 C ATOM 186 CG TYR A 14 14.426 -2.645 0.566 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.151 -3.840 0.746 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.305 -1.729 1.630 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.752 -4.119 1.988 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.896 -2.010 2.877 1.00 0.00 C ATOM 191 CZ TYR A 14 15.624 -3.207 3.060 1.00 0.00 C ATOM 192 OH TYR A 14 16.201 -3.489 4.260 1.00 0.00 O ATOM 0 H TYR A 14 12.240 -1.829 -2.590 1.00 0.00 H new ATOM 0 HA TYR A 14 12.506 -4.148 -1.008 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.382 -2.677 -1.569 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.583 -1.291 -0.854 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.246 -4.542 -0.069 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.757 -0.809 1.489 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.312 -5.032 2.122 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.793 -1.311 3.693 1.00 0.00 H new ATOM 0 HH TYR A 14 16.020 -2.760 4.889 1.00 0.00 H new ATOM 202 N GLN A 15 10.813 -1.740 0.482 1.00 0.00 N ATOM 203 CA GLN A 15 9.894 -1.480 1.600 1.00 0.00 C ATOM 204 C GLN A 15 8.581 -2.244 1.446 1.00 0.00 C ATOM 205 O GLN A 15 8.002 -2.687 2.434 1.00 0.00 O ATOM 206 CB GLN A 15 9.585 0.016 1.728 1.00 0.00 C ATOM 207 CG GLN A 15 10.830 0.873 1.990 1.00 0.00 C ATOM 208 CD GLN A 15 11.523 0.617 3.336 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.101 -0.165 4.183 1.00 0.00 O ATOM 210 NE2 GLN A 15 12.632 1.278 3.593 1.00 0.00 N ATOM 0 H GLN A 15 10.865 -0.976 -0.192 1.00 0.00 H new ATOM 0 HA GLN A 15 10.400 -1.826 2.501 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.102 0.360 0.813 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.873 0.165 2.540 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.549 0.697 1.189 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.546 1.924 1.939 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.005 1.934 2.907 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.118 1.134 4.478 1.00 0.00 H new ATOM 219 N LEU A 16 8.135 -2.462 0.210 1.00 0.00 N ATOM 220 CA LEU A 16 6.987 -3.332 -0.060 1.00 0.00 C ATOM 221 C LEU A 16 7.272 -4.801 0.319 1.00 0.00 C ATOM 222 O LEU A 16 6.385 -5.484 0.827 1.00 0.00 O ATOM 223 CB LEU A 16 6.523 -3.173 -1.511 1.00 0.00 C ATOM 224 CG LEU A 16 6.036 -1.768 -1.890 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.627 -1.735 -3.359 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.845 -1.295 -1.055 1.00 0.00 C ATOM 0 H LEU A 16 8.551 -2.048 -0.624 1.00 0.00 H new ATOM 0 HA LEU A 16 6.163 -3.017 0.581 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.347 -3.445 -2.171 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.717 -3.882 -1.698 1.00 0.00 H new ATOM 0 HG LEU A 16 6.873 -1.097 -1.695 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.283 -0.734 -3.618 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.483 -1.997 -3.981 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.822 -2.451 -3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.551 -0.295 -1.374 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.009 -1.980 -1.193 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.125 -1.272 -0.002 1.00 0.00 H new ATOM 238 N GLU A 17 8.516 -5.269 0.181 1.00 0.00 N ATOM 239 CA GLU A 17 8.977 -6.544 0.759 1.00 0.00 C ATOM 240 C GLU A 17 9.152 -6.488 2.293 1.00 0.00 C ATOM 241 O GLU A 17 9.035 -7.513 2.966 1.00 0.00 O ATOM 242 CB GLU A 17 10.293 -6.989 0.098 1.00 0.00 C ATOM 243 CG GLU A 17 10.120 -7.410 -1.366 1.00 0.00 C ATOM 244 CD GLU A 17 11.441 -7.954 -1.940 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.276 -7.157 -2.434 1.00 0.00 O ATOM 246 OE2 GLU A 17 11.659 -9.191 -1.904 1.00 0.00 O1- ATOM 0 H GLU A 17 9.240 -4.773 -0.338 1.00 0.00 H new ATOM 0 HA GLU A 17 8.194 -7.275 0.555 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.014 -6.173 0.152 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.712 -7.822 0.662 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.345 -8.173 -1.440 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.786 -6.557 -1.957 1.00 0.00 H new ATOM 253 N ASN A 18 9.381 -5.309 2.881 1.00 0.00 N ATOM 254 CA ASN A 18 9.525 -5.135 4.334 1.00 0.00 C ATOM 255 C ASN A 18 8.207 -5.411 5.092 1.00 0.00 C ATOM 256 O ASN A 18 8.236 -5.918 6.213 1.00 0.00 O ATOM 257 CB ASN A 18 10.094 -3.727 4.607 1.00 0.00 C ATOM 258 CG ASN A 18 10.688 -3.519 5.991 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.817 -4.421 6.809 1.00 0.00 O ATOM 260 ND2 ASN A 18 11.100 -2.305 6.281 1.00 0.00 N ATOM 0 H ASN A 18 9.473 -4.438 2.358 1.00 0.00 H new ATOM 0 HA ASN A 18 10.225 -5.876 4.720 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.863 -3.515 3.865 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.298 -2.997 4.459 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.527 -2.114 7.187 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.993 -1.554 5.600 1.00 0.00 H new ATOM 267 N TYR A 19 7.043 -5.192 4.463 1.00 0.00 N ATOM 268 CA TYR A 19 5.733 -5.589 5.013 1.00 0.00 C ATOM 269 C TYR A 19 5.569 -7.113 5.189 1.00 0.00 C ATOM 270 O TYR A 19 4.692 -7.548 5.938 1.00 0.00 O ATOM 271 CB TYR A 19 4.600 -5.028 4.139 1.00 0.00 C ATOM 272 CG TYR A 19 4.398 -3.528 4.284 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.657 -3.009 5.363 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.969 -2.648 3.350 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.479 -1.617 5.501 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.806 -1.256 3.484 1.00 0.00 C ATOM 277 CZ TYR A 19 4.054 -0.735 4.559 1.00 0.00 C ATOM 278 OH TYR A 19 3.894 0.611 4.688 1.00 0.00 O ATOM 0 H TYR A 19 6.981 -4.733 3.554 1.00 0.00 H new ATOM 0 HA TYR A 19 5.679 -5.161 6.014 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.812 -5.257 3.095 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.671 -5.537 4.395 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.223 -3.681 6.089 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.538 -3.043 2.521 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.903 -1.225 6.327 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.256 -0.587 2.765 1.00 0.00 H new ATOM 0 HH TYR A 19 4.673 1.071 4.312 1.00 0.00 H new ATOM 288 N CYS A 20 6.420 -7.936 4.561 1.00 0.00 N ATOM 289 CA CYS A 20 6.418 -9.390 4.747 1.00 0.00 C ATOM 290 C CYS A 20 7.065 -9.839 6.078 1.00 0.00 C ATOM 291 O CYS A 20 6.896 -10.991 6.489 1.00 0.00 O ATOM 292 CB CYS A 20 7.118 -10.063 3.557 1.00 0.00 C ATOM 293 SG CYS A 20 6.661 -9.504 1.888 1.00 0.00 S ATOM 0 H CYS A 20 7.131 -7.609 3.907 1.00 0.00 H new ATOM 0 HA CYS A 20 5.375 -9.704 4.796 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.192 -9.923 3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.927 -11.135 3.617 1.00 0.00 H new ATOM 298 N ASN A 21 7.804 -8.955 6.763 1.00 0.00 N ATOM 299 CA ASN A 21 8.479 -9.237 8.036 1.00 0.00 C ATOM 300 C ASN A 21 7.489 -9.250 9.216 1.00 0.00 C ATOM 301 O ASN A 21 6.841 -8.240 9.526 1.00 0.00 O ATOM 302 CB ASN A 21 9.630 -8.231 8.243 1.00 0.00 C ATOM 303 CG ASN A 21 10.754 -8.380 7.226 1.00 0.00 C ATOM 304 OD1 ASN A 21 11.142 -9.476 6.841 1.00 0.00 O ATOM 305 ND2 ASN A 21 11.340 -7.296 6.773 1.00 0.00 N ATOM 0 H ASN A 21 7.952 -8.000 6.438 1.00 0.00 H new ATOM 0 HA ASN A 21 8.906 -10.239 7.996 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.232 -7.218 8.187 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.038 -8.358 9.246 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.109 -7.372 6.108 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.026 -6.378 7.086 1.00 0.00 H new ATOM 313 N PHE B 1 3.941 2.312 -8.802 1.00 0.00 N ATOM 314 CA PHE B 1 4.070 2.199 -7.345 1.00 0.00 C ATOM 315 C PHE B 1 5.505 1.894 -6.876 1.00 0.00 C ATOM 316 O PHE B 1 5.814 2.025 -5.693 1.00 0.00 O ATOM 317 CB PHE B 1 3.090 1.128 -6.838 1.00 0.00 C ATOM 318 CG PHE B 1 3.345 -0.281 -7.351 1.00 0.00 C ATOM 319 CD1 PHE B 1 4.348 -1.075 -6.763 1.00 0.00 C ATOM 320 CD2 PHE B 1 2.579 -0.803 -8.411 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.589 -2.377 -7.231 1.00 0.00 C ATOM 322 CE2 PHE B 1 2.823 -2.106 -8.882 1.00 0.00 C ATOM 323 CZ PHE B 1 3.826 -2.895 -8.292 1.00 0.00 C ATOM 0 H1 PHE B 1 3.073 2.836 -9.034 1.00 0.00 H new ATOM 0 H2 PHE B 1 4.764 2.819 -9.185 1.00 0.00 H new ATOM 0 H3 PHE B 1 3.894 1.361 -9.221 1.00 0.00 H new ATOM 0 HA PHE B 1 3.824 3.171 -6.918 1.00 0.00 H new ATOM 0 HB2 PHE B 1 3.126 1.112 -5.749 1.00 0.00 H new ATOM 0 HB3 PHE B 1 2.079 1.422 -7.119 1.00 0.00 H new ATOM 0 HD1 PHE B 1 4.936 -0.680 -5.947 1.00 0.00 H new ATOM 0 HD2 PHE B 1 1.803 -0.202 -8.863 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.361 -2.980 -6.776 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.238 -2.501 -9.699 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.010 -3.896 -8.653 1.00 0.00 H new ATOM 333 N VAL B 2 6.388 1.481 -7.794 1.00 0.00 N ATOM 334 CA VAL B 2 7.678 0.816 -7.499 1.00 0.00 C ATOM 335 C VAL B 2 8.722 1.698 -6.793 1.00 0.00 C ATOM 336 O VAL B 2 9.685 1.172 -6.233 1.00 0.00 O ATOM 337 CB VAL B 2 8.283 0.204 -8.782 1.00 0.00 C ATOM 338 CG1 VAL B 2 7.325 -0.808 -9.423 1.00 0.00 C ATOM 339 CG2 VAL B 2 8.654 1.256 -9.838 1.00 0.00 C ATOM 0 H VAL B 2 6.226 1.601 -8.794 1.00 0.00 H new ATOM 0 HA VAL B 2 7.428 0.032 -6.784 1.00 0.00 H new ATOM 0 HB VAL B 2 9.197 -0.293 -8.458 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.780 -1.220 -10.323 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.122 -1.614 -8.718 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.391 -0.310 -9.684 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.073 0.760 -10.714 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.762 1.811 -10.128 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.391 1.944 -9.423 1.00 0.00 H new ATOM 349 N ASN B 3 8.534 3.020 -6.817 1.00 0.00 N ATOM 350 CA ASN B 3 9.385 4.040 -6.190 1.00 0.00 C ATOM 351 C ASN B 3 8.543 5.290 -5.828 1.00 0.00 C ATOM 352 O ASN B 3 8.850 6.408 -6.250 1.00 0.00 O ATOM 353 CB ASN B 3 10.555 4.337 -7.156 1.00 0.00 C ATOM 354 CG ASN B 3 11.630 5.259 -6.592 1.00 0.00 C ATOM 355 OD1 ASN B 3 11.699 5.570 -5.411 1.00 0.00 O ATOM 356 ND2 ASN B 3 12.537 5.712 -7.430 1.00 0.00 N ATOM 0 H ASN B 3 7.738 3.433 -7.302 1.00 0.00 H new ATOM 0 HA ASN B 3 9.806 3.690 -5.248 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.019 3.394 -7.443 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.153 4.784 -8.065 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.287 6.315 -7.093 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.490 5.460 -8.417 1.00 0.00 H new ATOM 363 N GLN B 4 7.407 5.091 -5.142 1.00 0.00 N ATOM 364 CA GLN B 4 6.376 6.123 -4.927 1.00 0.00 C ATOM 365 C GLN B 4 5.892 6.240 -3.469 1.00 0.00 C ATOM 366 O GLN B 4 6.025 5.315 -2.661 1.00 0.00 O ATOM 367 CB GLN B 4 5.171 5.858 -5.852 1.00 0.00 C ATOM 368 CG GLN B 4 5.517 5.923 -7.351 1.00 0.00 C ATOM 369 CD GLN B 4 4.296 5.818 -8.272 1.00 0.00 C ATOM 370 OE1 GLN B 4 3.156 5.641 -7.860 1.00 0.00 O ATOM 371 NE2 GLN B 4 4.490 5.920 -9.571 1.00 0.00 N ATOM 0 H GLN B 4 7.173 4.195 -4.714 1.00 0.00 H new ATOM 0 HA GLN B 4 6.850 7.075 -5.167 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.759 4.875 -5.625 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.391 6.588 -5.636 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.035 6.860 -7.555 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.211 5.117 -7.590 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.431 6.068 -9.936 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.699 5.851 -10.212 1.00 0.00 H new ATOM 380 N HIS B 5 5.278 7.383 -3.146 1.00 0.00 N ATOM 381 CA HIS B 5 4.437 7.573 -1.957 1.00 0.00 C ATOM 382 C HIS B 5 3.166 6.715 -2.059 1.00 0.00 C ATOM 383 O HIS B 5 2.500 6.721 -3.096 1.00 0.00 O ATOM 384 CB HIS B 5 4.051 9.055 -1.836 1.00 0.00 C ATOM 385 CG HIS B 5 5.219 9.994 -1.655 1.00 0.00 C ATOM 386 ND1 HIS B 5 5.861 10.699 -2.678 1.00 0.00 N ATOM 387 CD2 HIS B 5 5.794 10.327 -0.464 1.00 0.00 C ATOM 388 CE1 HIS B 5 6.805 11.443 -2.075 1.00 0.00 C ATOM 389 NE2 HIS B 5 6.782 11.243 -0.745 1.00 0.00 N ATOM 0 H HIS B 5 5.353 8.224 -3.718 1.00 0.00 H new ATOM 0 HA HIS B 5 4.997 7.266 -1.074 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.501 9.348 -2.730 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.372 9.173 -0.991 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.526 9.946 0.510 1.00 0.00 H new ATOM 0 HE1 HIS B 5 7.486 12.107 -2.586 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.392 11.693 -0.062 1.00 0.00 H new ATOM 397 N LEU B 6 2.821 5.982 -0.994 1.00 0.00 N ATOM 398 CA LEU B 6 1.716 5.008 -0.988 1.00 0.00 C ATOM 399 C LEU B 6 0.900 5.107 0.315 1.00 0.00 C ATOM 400 O LEU B 6 1.286 4.571 1.356 1.00 0.00 O ATOM 401 CB LEU B 6 2.299 3.598 -1.218 1.00 0.00 C ATOM 402 CG LEU B 6 2.841 3.315 -2.635 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.538 1.958 -2.652 1.00 0.00 C ATOM 404 CD2 LEU B 6 1.734 3.282 -3.689 1.00 0.00 C ATOM 0 H LEU B 6 3.306 6.047 -0.099 1.00 0.00 H new ATOM 0 HA LEU B 6 1.018 5.228 -1.796 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.106 3.439 -0.503 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.525 2.865 -0.993 1.00 0.00 H new ATOM 0 HG LEU B 6 3.529 4.125 -2.877 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.921 1.758 -3.653 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.365 1.965 -1.942 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.827 1.180 -2.373 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.169 3.079 -4.668 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.019 2.498 -3.441 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.224 4.245 -3.711 1.00 0.00 H new ATOM 416 N CYS B 7 -0.212 5.846 0.269 1.00 0.00 N ATOM 417 CA CYS B 7 -1.095 6.119 1.411 1.00 0.00 C ATOM 418 C CYS B 7 -2.189 5.033 1.570 1.00 0.00 C ATOM 419 O CYS B 7 -1.981 3.875 1.203 1.00 0.00 O ATOM 420 CB CYS B 7 -1.642 7.551 1.242 1.00 0.00 C ATOM 421 SG CYS B 7 -2.176 8.348 2.787 1.00 0.00 S ATOM 0 H CYS B 7 -0.535 6.286 -0.592 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.544 6.069 2.350 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.872 8.167 0.779 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.486 7.524 0.553 1.00 0.00 H new ATOM 426 N GLY B 8 -3.355 5.379 2.130 1.00 0.00 N ATOM 427 CA GLY B 8 -4.561 4.542 2.063 1.00 0.00 C ATOM 428 C GLY B 8 -5.053 4.391 0.617 1.00 0.00 C ATOM 429 O GLY B 8 -5.092 5.374 -0.129 1.00 0.00 O ATOM 0 H GLY B 8 -3.490 6.250 2.644 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.348 3.559 2.482 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.348 4.985 2.673 1.00 0.00 H new ATOM 433 N SER B 9 -5.420 3.163 0.226 1.00 0.00 N ATOM 434 CA SER B 9 -5.549 2.688 -1.171 1.00 0.00 C ATOM 435 C SER B 9 -4.249 2.780 -1.999 1.00 0.00 C ATOM 436 O SER B 9 -3.285 3.441 -1.609 1.00 0.00 O ATOM 437 CB SER B 9 -6.772 3.299 -1.882 1.00 0.00 C ATOM 438 OG SER B 9 -6.524 4.613 -2.350 1.00 0.00 O ATOM 0 H SER B 9 -5.647 2.434 0.902 1.00 0.00 H new ATOM 0 HA SER B 9 -5.736 1.617 -1.096 1.00 0.00 H new ATOM 0 HB2 SER B 9 -7.055 2.665 -2.722 1.00 0.00 H new ATOM 0 HB3 SER B 9 -7.618 3.315 -1.195 1.00 0.00 H new ATOM 0 HG SER B 9 -5.999 5.104 -1.684 1.00 0.00 H new ATOM 444 N HIS B 10 -4.194 2.060 -3.128 1.00 0.00 N ATOM 445 CA HIS B 10 -3.024 1.847 -4.011 1.00 0.00 C ATOM 446 C HIS B 10 -1.826 1.105 -3.380 1.00 0.00 C ATOM 447 O HIS B 10 -1.271 0.218 -4.027 1.00 0.00 O ATOM 448 CB HIS B 10 -2.633 3.169 -4.698 1.00 0.00 C ATOM 449 CG HIS B 10 -1.657 3.036 -5.846 1.00 0.00 C ATOM 450 ND1 HIS B 10 -0.585 3.900 -6.092 1.00 0.00 N ATOM 451 CD2 HIS B 10 -1.712 2.113 -6.852 1.00 0.00 C ATOM 452 CE1 HIS B 10 -0.008 3.467 -7.225 1.00 0.00 C ATOM 453 NE2 HIS B 10 -0.665 2.396 -7.704 1.00 0.00 N ATOM 0 H HIS B 10 -5.020 1.575 -3.478 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.350 1.137 -4.771 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.539 3.650 -5.067 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.201 3.834 -3.950 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.434 1.317 -6.959 1.00 0.00 H new ATOM 0 HE1 HIS B 10 0.860 3.915 -7.686 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -0.429 1.881 -8.552 1.00 0.00 H new ATOM 461 N LEU B 11 -1.491 1.341 -2.104 1.00 0.00 N ATOM 462 CA LEU B 11 -0.556 0.510 -1.324 1.00 0.00 C ATOM 463 C LEU B 11 -1.017 -0.956 -1.271 1.00 0.00 C ATOM 464 O LEU B 11 -0.213 -1.874 -1.417 1.00 0.00 O ATOM 465 CB LEU B 11 -0.451 1.073 0.108 1.00 0.00 C ATOM 466 CG LEU B 11 0.505 0.293 1.035 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.948 0.220 0.530 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.530 0.949 2.410 1.00 0.00 C ATOM 0 H LEU B 11 -1.867 2.127 -1.574 1.00 0.00 H new ATOM 0 HA LEU B 11 0.418 0.538 -1.812 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.118 2.110 0.054 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.445 1.080 0.556 1.00 0.00 H new ATOM 0 HG LEU B 11 0.116 -0.725 1.067 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.553 -0.345 1.239 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.969 -0.276 -0.441 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.350 1.228 0.431 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.205 0.397 3.064 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.876 1.978 2.316 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.474 0.941 2.835 1.00 0.00 H new ATOM 480 N VAL B 12 -2.326 -1.163 -1.101 1.00 0.00 N ATOM 481 CA VAL B 12 -2.978 -2.482 -1.089 1.00 0.00 C ATOM 482 C VAL B 12 -2.677 -3.233 -2.393 1.00 0.00 C ATOM 483 O VAL B 12 -2.199 -4.367 -2.369 1.00 0.00 O ATOM 484 CB VAL B 12 -4.498 -2.300 -0.885 1.00 0.00 C ATOM 485 CG1 VAL B 12 -5.268 -3.621 -0.911 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.811 -1.614 0.455 1.00 0.00 C ATOM 0 H VAL B 12 -2.984 -0.396 -0.963 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.586 -3.078 -0.265 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.819 -1.680 -1.722 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.330 -3.426 -0.762 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.120 -4.109 -1.874 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.903 -4.270 -0.115 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.890 -1.503 0.564 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.425 -2.221 1.274 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.341 -0.631 0.479 1.00 0.00 H new ATOM 496 N GLU B 13 -2.881 -2.576 -3.537 1.00 0.00 N ATOM 497 CA GLU B 13 -2.636 -3.153 -4.864 1.00 0.00 C ATOM 498 C GLU B 13 -1.139 -3.401 -5.115 1.00 0.00 C ATOM 499 O GLU B 13 -0.775 -4.442 -5.664 1.00 0.00 O ATOM 500 CB GLU B 13 -3.202 -2.228 -5.953 1.00 0.00 C ATOM 501 CG GLU B 13 -4.721 -2.037 -5.850 1.00 0.00 C ATOM 502 CD GLU B 13 -5.231 -1.096 -6.956 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.165 0.144 -6.774 1.00 0.00 O ATOM 504 OE2 GLU B 13 -5.706 -1.587 -8.010 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.225 -1.616 -3.570 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.143 -4.117 -4.901 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.714 -1.256 -5.885 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.959 -2.639 -6.933 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.220 -3.003 -5.930 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -4.975 -1.627 -4.872 1.00 0.00 H new ATOM 511 N ALA B 14 -0.266 -2.491 -4.666 1.00 0.00 N ATOM 512 CA ALA B 14 1.183 -2.647 -4.751 1.00 0.00 C ATOM 513 C ALA B 14 1.680 -3.873 -3.959 1.00 0.00 C ATOM 514 O ALA B 14 2.482 -4.659 -4.461 1.00 0.00 O ATOM 515 CB ALA B 14 1.829 -1.348 -4.255 1.00 0.00 C ATOM 0 H ALA B 14 -0.554 -1.616 -4.229 1.00 0.00 H new ATOM 0 HA ALA B 14 1.471 -2.831 -5.786 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.914 -1.438 -4.308 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.503 -0.517 -4.881 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.530 -1.164 -3.223 1.00 0.00 H new ATOM 521 N LEU B 15 1.171 -4.100 -2.743 1.00 0.00 N ATOM 522 CA LEU B 15 1.590 -5.227 -1.902 1.00 0.00 C ATOM 523 C LEU B 15 1.093 -6.585 -2.423 1.00 0.00 C ATOM 524 O LEU B 15 1.844 -7.561 -2.362 1.00 0.00 O ATOM 525 CB LEU B 15 1.133 -4.976 -0.454 1.00 0.00 C ATOM 526 CG LEU B 15 1.890 -3.830 0.243 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.205 -3.434 1.549 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.322 -4.239 0.571 1.00 0.00 C ATOM 0 H LEU B 15 0.458 -3.509 -2.315 1.00 0.00 H new ATOM 0 HA LEU B 15 2.678 -5.284 -1.937 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.067 -4.749 -0.453 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.265 -5.891 0.123 1.00 0.00 H new ATOM 0 HG LEU B 15 1.891 -2.987 -0.448 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.761 -2.623 2.020 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.187 -3.104 1.340 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.177 -4.292 2.220 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.833 -3.411 1.062 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.311 -5.104 1.235 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.847 -4.495 -0.349 1.00 0.00 H new ATOM 540 N TYR B 16 -0.096 -6.641 -3.033 1.00 0.00 N ATOM 541 CA TYR B 16 -0.594 -7.813 -3.775 1.00 0.00 C ATOM 542 C TYR B 16 0.083 -8.032 -5.149 1.00 0.00 C ATOM 543 O TYR B 16 -0.321 -8.907 -5.917 1.00 0.00 O ATOM 544 CB TYR B 16 -2.120 -7.728 -3.912 1.00 0.00 C ATOM 545 CG TYR B 16 -2.876 -7.927 -2.611 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.625 -9.061 -1.813 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.849 -6.993 -2.208 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.301 -9.231 -0.592 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.534 -7.165 -0.991 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.254 -8.278 -0.170 1.00 0.00 C ATOM 551 OH TYR B 16 -4.906 -8.432 1.013 1.00 0.00 O ATOM 0 H TYR B 16 -0.754 -5.861 -3.027 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.323 -8.691 -3.188 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.382 -6.754 -4.326 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.451 -8.479 -4.629 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.911 -9.802 -2.140 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.070 -6.142 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.091 -10.092 0.025 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.276 -6.443 -0.684 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.525 -7.684 1.145 1.00 0.00 H new ATOM 561 N LEU B 17 1.120 -7.248 -5.460 1.00 0.00 N ATOM 562 CA LEU B 17 2.043 -7.456 -6.582 1.00 0.00 C ATOM 563 C LEU B 17 3.509 -7.685 -6.150 1.00 0.00 C ATOM 564 O LEU B 17 4.337 -8.035 -6.995 1.00 0.00 O ATOM 565 CB LEU B 17 1.917 -6.265 -7.552 1.00 0.00 C ATOM 566 CG LEU B 17 0.576 -6.200 -8.312 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.487 -4.885 -9.087 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.414 -7.345 -9.315 1.00 0.00 C ATOM 0 H LEU B 17 1.349 -6.417 -4.915 1.00 0.00 H new ATOM 0 HA LEU B 17 1.756 -8.381 -7.082 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.048 -5.340 -6.991 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.729 -6.315 -8.277 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.212 -6.278 -7.563 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.461 -4.842 -9.623 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.549 -4.048 -8.392 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.310 -4.826 -9.800 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.546 -7.251 -9.822 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.218 -7.302 -10.050 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.455 -8.298 -8.788 1.00 0.00 H new ATOM 580 N VAL B 18 3.845 -7.506 -4.863 1.00 0.00 N ATOM 581 CA VAL B 18 5.224 -7.561 -4.336 1.00 0.00 C ATOM 582 C VAL B 18 5.385 -8.540 -3.167 1.00 0.00 C ATOM 583 O VAL B 18 6.227 -9.436 -3.239 1.00 0.00 O ATOM 584 CB VAL B 18 5.709 -6.152 -3.941 1.00 0.00 C ATOM 585 CG1 VAL B 18 7.135 -6.188 -3.390 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.708 -5.201 -5.139 1.00 0.00 C ATOM 0 H VAL B 18 3.151 -7.314 -4.140 1.00 0.00 H new ATOM 0 HA VAL B 18 5.850 -7.942 -5.143 1.00 0.00 H new ATOM 0 HB VAL B 18 5.016 -5.797 -3.178 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.447 -5.179 -3.121 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.168 -6.825 -2.506 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.809 -6.585 -4.149 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.056 -4.217 -4.823 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.371 -5.589 -5.912 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.697 -5.118 -5.537 1.00 0.00 H new ATOM 596 N CYS B 19 4.599 -8.393 -2.094 1.00 0.00 N ATOM 597 CA CYS B 19 4.690 -9.258 -0.911 1.00 0.00 C ATOM 598 C CYS B 19 3.857 -10.547 -1.062 1.00 0.00 C ATOM 599 O CYS B 19 4.260 -11.614 -0.593 1.00 0.00 O ATOM 600 CB CYS B 19 4.281 -8.463 0.335 1.00 0.00 C ATOM 601 SG CYS B 19 4.633 -9.332 1.887 1.00 0.00 S ATOM 0 H CYS B 19 3.882 -7.671 -2.021 1.00 0.00 H new ATOM 0 HA CYS B 19 5.725 -9.582 -0.802 1.00 0.00 H new ATOM 0 HB2 CYS B 19 4.804 -7.507 0.335 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.215 -8.243 0.283 1.00 0.00 H new ATOM 606 N GLY B 20 2.725 -10.457 -1.765 1.00 0.00 N ATOM 607 CA GLY B 20 1.890 -11.590 -2.171 1.00 0.00 C ATOM 608 C GLY B 20 1.393 -11.456 -3.613 1.00 0.00 C ATOM 609 O GLY B 20 1.758 -10.521 -4.328 1.00 0.00 O ATOM 0 H GLY B 20 2.352 -9.561 -2.078 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.460 -12.514 -2.069 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.035 -11.668 -1.500 1.00 0.00 H new