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= -0.153 USER MOD Set 1.2: B 10 HIS : no HD1:sc= -0.282 X(o=-0.43,f=-0.9) USER MOD Set 2.1: A 15 GLN : amide:sc= -2.19 K(o=-2.2,f=-5.2!) USER MOD Set 2.2: A 19 TYR OH : rot 179:sc= 0.0175 USER MOD Single : A 5 GLN : amide:sc= 0.266 K(o=0.27,f=-4.6!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.236 USER MOD Single : A 12 SER OG : rot -170:sc= -1.33 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.291 K(o=-0.29,f=-1.8) USER MOD Single : A 21 ASN : amide:sc= -0.051 X(o=-0.051,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.409 X(o=-0.41,f=-0.38) USER MOD Single : B 4 GLN : amide:sc= -0.145 K(o=-0.14,f=-0.84) USER MOD Single : B 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N GLN A 5 -5.630 3.449 -3.105 1.00 0.00 N ATOM 61 CA GLN A 5 -5.460 3.827 -4.555 1.00 0.00 C ATOM 62 C GLN A 5 -4.841 5.246 -4.805 1.00 0.00 C ATOM 63 O GLN A 5 -4.373 5.894 -3.888 1.00 0.00 O ATOM 64 CB GLN A 5 -6.901 3.621 -5.156 1.00 0.00 C ATOM 65 CG GLN A 5 -7.135 3.968 -6.659 1.00 0.00 C ATOM 66 CD GLN A 5 -6.250 3.111 -7.580 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.067 3.339 -7.734 1.00 0.00 O ATOM 68 NE2 GLN A 5 -6.786 2.101 -8.213 1.00 0.00 N ATOM 0 HA GLN A 5 -4.712 3.209 -5.052 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.175 2.576 -5.010 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.596 4.218 -4.565 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.184 3.810 -6.911 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.922 5.024 -6.827 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.778 1.894 -8.096 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.212 1.520 -8.824 1.00 0.00 H new ATOM 77 N CYS A 6 -4.851 5.646 -6.054 1.00 0.00 N ATOM 78 CA CYS A 6 -4.336 6.947 -6.603 1.00 0.00 C ATOM 79 C CYS A 6 -3.917 8.144 -5.752 1.00 0.00 C ATOM 80 O CYS A 6 -3.042 8.866 -6.187 1.00 0.00 O ATOM 81 CB CYS A 6 -5.357 7.465 -7.646 1.00 0.00 C ATOM 82 SG CYS A 6 -5.215 6.698 -9.282 1.00 0.00 S ATOM 0 H CYS A 6 -5.238 5.055 -6.790 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.356 6.607 -6.938 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.364 7.295 -7.265 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.234 8.543 -7.752 1.00 0.00 H new ATOM 87 N CYS A 7 -4.539 8.321 -4.620 1.00 0.00 N ATOM 88 CA CYS A 7 -4.290 9.424 -3.637 1.00 0.00 C ATOM 89 C CYS A 7 -5.703 9.912 -3.474 1.00 0.00 C ATOM 90 O CYS A 7 -6.125 10.948 -3.945 1.00 0.00 O ATOM 91 CB CYS A 7 -3.350 10.555 -4.219 1.00 0.00 C ATOM 92 SG CYS A 7 -2.856 11.868 -3.084 1.00 0.00 S ATOM 0 H CYS A 7 -5.276 7.687 -4.311 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.779 9.121 -2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.447 10.081 -4.604 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.856 11.013 -5.069 1.00 0.00 H new ATOM 97 N THR A 8 -6.376 9.050 -2.760 1.00 0.00 N ATOM 98 CA THR A 8 -7.805 9.237 -2.431 1.00 0.00 C ATOM 99 C THR A 8 -7.980 9.406 -0.922 1.00 0.00 C ATOM 100 O THR A 8 -8.882 10.106 -0.497 1.00 0.00 O ATOM 101 CB THR A 8 -8.511 7.997 -3.005 1.00 0.00 C ATOM 102 OG1 THR A 8 -8.151 8.016 -4.382 1.00 0.00 O ATOM 103 CG2 THR A 8 -10.002 8.196 -3.021 1.00 0.00 C ATOM 0 H THR A 8 -5.971 8.194 -2.381 1.00 0.00 H new ATOM 0 HA THR A 8 -8.237 10.141 -2.861 1.00 0.00 H new ATOM 0 HB THR A 8 -8.249 7.104 -2.438 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.559 7.250 -4.837 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.483 7.308 -3.431 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.357 8.365 -2.005 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.247 9.059 -3.640 1.00 0.00 H new ATOM 111 N SER A 9 -7.118 8.768 -0.163 1.00 0.00 N ATOM 112 CA SER A 9 -7.209 8.876 1.318 1.00 0.00 C ATOM 113 C SER A 9 -5.946 9.464 1.958 1.00 0.00 C ATOM 114 O SER A 9 -5.968 10.580 2.436 1.00 0.00 O ATOM 115 CB SER A 9 -7.517 7.458 1.884 1.00 0.00 C ATOM 116 OG SER A 9 -6.493 6.602 1.394 1.00 0.00 O ATOM 0 H SER A 9 -6.360 8.180 -0.510 1.00 0.00 H new ATOM 0 HA SER A 9 -8.009 9.573 1.568 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.527 7.468 2.974 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.499 7.115 1.559 1.00 0.00 H new ATOM 0 HG SER A 9 -6.641 5.692 1.725 1.00 0.00 H new ATOM 122 N ILE A 10 -4.884 8.704 1.948 1.00 0.00 N ATOM 123 CA ILE A 10 -3.581 9.146 2.543 1.00 0.00 C ATOM 124 C ILE A 10 -2.384 8.767 1.646 1.00 0.00 C ATOM 125 O ILE A 10 -1.297 8.575 2.151 1.00 0.00 O ATOM 126 CB ILE A 10 -3.516 8.485 3.982 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.844 8.815 4.763 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.330 9.061 4.802 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.913 8.160 6.154 1.00 0.00 C ATOM 0 H ILE A 10 -4.862 7.769 1.542 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.522 10.231 2.623 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.387 7.410 3.857 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.933 9.896 4.874 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.697 8.484 4.171 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.306 8.592 5.786 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.395 8.858 4.281 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.456 10.138 4.916 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.853 8.429 6.636 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.855 7.077 6.049 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.080 8.510 6.763 1.00 0.00 H new ATOM 141 N CYS A 11 -2.635 8.675 0.353 1.00 0.00 N ATOM 142 CA CYS A 11 -1.610 8.320 -0.716 1.00 0.00 C ATOM 143 C CYS A 11 -0.249 7.927 -0.102 1.00 0.00 C ATOM 144 O CYS A 11 0.726 8.653 -0.143 1.00 0.00 O ATOM 145 CB CYS A 11 -1.472 9.548 -1.620 1.00 0.00 C ATOM 146 SG CYS A 11 -2.730 10.831 -1.359 1.00 0.00 S ATOM 0 H CYS A 11 -3.565 8.841 -0.032 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.943 7.451 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.487 9.988 -1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.515 9.223 -2.660 1.00 0.00 H new ATOM 151 N SER A 12 -0.253 6.750 0.460 1.00 0.00 N ATOM 152 CA SER A 12 0.949 6.195 1.125 1.00 0.00 C ATOM 153 C SER A 12 1.548 4.945 0.469 1.00 0.00 C ATOM 154 O SER A 12 0.873 4.152 -0.153 1.00 0.00 O ATOM 155 CB SER A 12 0.495 5.963 2.604 1.00 0.00 C ATOM 156 OG SER A 12 -0.821 5.434 2.499 1.00 0.00 O ATOM 0 H SER A 12 -1.067 6.135 0.484 1.00 0.00 H new ATOM 0 HA SER A 12 1.786 6.888 1.044 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.161 5.270 3.118 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.504 6.894 3.171 1.00 0.00 H new ATOM 0 HG SER A 12 -1.235 5.409 3.387 1.00 0.00 H new ATOM 162 N LEU A 13 2.837 4.866 0.668 1.00 0.00 N ATOM 163 CA LEU A 13 3.714 3.763 0.157 1.00 0.00 C ATOM 164 C LEU A 13 3.914 2.742 1.283 1.00 0.00 C ATOM 165 O LEU A 13 4.125 1.570 1.043 1.00 0.00 O ATOM 166 CB LEU A 13 5.099 4.327 -0.276 1.00 0.00 C ATOM 167 CG LEU A 13 5.034 5.140 -1.604 1.00 0.00 C ATOM 168 CD1 LEU A 13 3.915 6.198 -1.570 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.387 5.863 -1.800 1.00 0.00 C ATOM 0 H LEU A 13 3.351 5.569 1.200 1.00 0.00 H new ATOM 0 HA LEU A 13 3.243 3.295 -0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.490 4.966 0.516 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.801 3.502 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 13 4.826 4.449 -2.421 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.902 6.744 -2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.954 5.706 -1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.097 6.894 -0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.361 6.438 -2.725 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.566 6.534 -0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.189 5.127 -1.853 1.00 0.00 H new ATOM 181 N TYR A 14 3.822 3.240 2.491 1.00 0.00 N ATOM 182 CA TYR A 14 3.987 2.391 3.706 1.00 0.00 C ATOM 183 C TYR A 14 2.707 1.536 3.784 1.00 0.00 C ATOM 184 O TYR A 14 2.674 0.441 4.313 1.00 0.00 O ATOM 185 CB TYR A 14 4.164 3.349 4.926 1.00 0.00 C ATOM 186 CG TYR A 14 4.445 2.504 6.180 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.435 1.792 6.791 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.727 2.428 6.697 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.694 1.013 7.892 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.987 1.644 7.810 1.00 0.00 C ATOM 191 CZ TYR A 14 4.966 0.931 8.414 1.00 0.00 C ATOM 192 OH TYR A 14 5.196 0.134 9.516 1.00 0.00 O ATOM 0 H TYR A 14 3.635 4.223 2.688 1.00 0.00 H new ATOM 0 HA TYR A 14 4.855 1.732 3.688 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.985 4.042 4.746 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.265 3.949 5.068 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.430 1.847 6.400 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.528 2.982 6.231 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.891 0.458 8.354 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.990 1.589 8.207 1.00 0.00 H new ATOM 0 HH TYR A 14 6.143 0.182 9.762 1.00 0.00 H new ATOM 202 N GLN A 15 1.686 2.107 3.201 1.00 0.00 N ATOM 203 CA GLN A 15 0.344 1.484 3.144 1.00 0.00 C ATOM 204 C GLN A 15 0.391 0.427 2.036 1.00 0.00 C ATOM 205 O GLN A 15 -0.330 -0.549 2.115 1.00 0.00 O ATOM 206 CB GLN A 15 -0.598 2.675 2.900 1.00 0.00 C ATOM 207 CG GLN A 15 -2.070 2.341 2.626 1.00 0.00 C ATOM 208 CD GLN A 15 -2.233 1.645 1.266 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.538 1.927 0.312 1.00 0.00 O ATOM 210 NE2 GLN A 15 -3.153 0.731 1.134 1.00 0.00 N ATOM 0 H GLN A 15 1.738 3.018 2.745 1.00 0.00 H new ATOM 0 HA GLN A 15 0.002 0.952 4.032 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.553 3.329 3.771 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.215 3.245 2.054 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.454 1.696 3.417 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.663 3.255 2.644 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.744 0.484 1.928 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.282 0.263 0.237 1.00 0.00 H new ATOM 219 N LEU A 16 1.237 0.624 1.048 1.00 0.00 N ATOM 220 CA LEU A 16 1.319 -0.379 -0.055 1.00 0.00 C ATOM 221 C LEU A 16 2.125 -1.567 0.500 1.00 0.00 C ATOM 222 O LEU A 16 2.002 -2.675 0.017 1.00 0.00 O ATOM 223 CB LEU A 16 2.068 0.168 -1.299 1.00 0.00 C ATOM 224 CG LEU A 16 1.437 1.470 -1.857 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.325 1.968 -3.011 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.012 1.248 -2.421 1.00 0.00 C ATOM 0 H LEU A 16 1.863 1.424 0.962 1.00 0.00 H new ATOM 0 HA LEU A 16 0.311 -0.647 -0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.109 0.358 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.070 -0.593 -2.080 1.00 0.00 H new ATOM 0 HG LEU A 16 1.368 2.186 -1.038 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.905 2.885 -3.424 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.330 2.165 -2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.370 1.207 -3.790 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.381 2.192 -2.798 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.051 0.521 -3.232 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.638 0.874 -1.630 1.00 0.00 H new ATOM 238 N GLU A 17 2.930 -1.303 1.503 1.00 0.00 N ATOM 239 CA GLU A 17 3.753 -2.380 2.123 1.00 0.00 C ATOM 240 C GLU A 17 2.824 -3.364 2.841 1.00 0.00 C ATOM 241 O GLU A 17 3.102 -4.545 2.879 1.00 0.00 O ATOM 242 CB GLU A 17 4.801 -1.684 3.084 1.00 0.00 C ATOM 243 CG GLU A 17 5.842 -0.936 2.203 1.00 0.00 C ATOM 244 CD GLU A 17 6.586 0.189 2.964 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.732 0.080 4.171 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.977 1.117 2.272 1.00 0.00 O ATOM 0 H GLU A 17 3.050 -0.379 1.918 1.00 0.00 H new ATOM 0 HA GLU A 17 4.308 -2.961 1.386 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.298 -0.987 3.754 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.296 -2.427 3.710 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.570 -1.653 1.824 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.336 -0.508 1.338 1.00 0.00 H new ATOM 253 N ASN A 18 1.747 -2.843 3.373 1.00 0.00 N ATOM 254 CA ASN A 18 0.726 -3.655 4.116 1.00 0.00 C ATOM 255 C ASN A 18 0.223 -4.866 3.298 1.00 0.00 C ATOM 256 O ASN A 18 -0.249 -5.845 3.844 1.00 0.00 O ATOM 257 CB ASN A 18 -0.440 -2.697 4.478 1.00 0.00 C ATOM 258 CG ASN A 18 -1.569 -3.412 5.237 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.257 -4.260 4.704 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.799 -3.107 6.485 1.00 0.00 N ATOM 0 H ASN A 18 1.523 -1.849 3.322 1.00 0.00 H new ATOM 0 HA ASN A 18 1.176 -4.080 5.013 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.058 -1.878 5.087 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.841 -2.256 3.566 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.546 -3.578 6.996 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.232 -2.398 6.950 1.00 0.00 H new ATOM 267 N TYR A 19 0.349 -4.746 2.003 1.00 0.00 N ATOM 268 CA TYR A 19 -0.092 -5.811 1.053 1.00 0.00 C ATOM 269 C TYR A 19 0.549 -7.191 1.262 1.00 0.00 C ATOM 270 O TYR A 19 -0.128 -8.188 1.101 1.00 0.00 O ATOM 271 CB TYR A 19 0.172 -5.292 -0.383 1.00 0.00 C ATOM 272 CG TYR A 19 -0.821 -4.154 -0.703 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.899 -2.982 0.041 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.663 -4.296 -1.779 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.789 -1.995 -0.296 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.553 -3.298 -2.115 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.622 -2.141 -1.372 1.00 0.00 C ATOM 278 OH TYR A 19 -3.490 -1.116 -1.690 1.00 0.00 O ATOM 0 H TYR A 19 0.753 -3.926 1.550 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.151 -5.990 1.238 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.197 -4.931 -0.469 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.058 -6.103 -1.102 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.251 -2.848 0.894 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.627 -5.200 -2.369 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.833 -1.092 0.295 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.202 -3.425 -2.969 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.005 -1.359 -2.488 1.00 0.00 H new ATOM 288 N CYS A 20 1.814 -7.224 1.608 1.00 0.00 N ATOM 289 CA CYS A 20 2.530 -8.518 1.837 1.00 0.00 C ATOM 290 C CYS A 20 3.275 -8.535 3.171 1.00 0.00 C ATOM 291 O CYS A 20 3.473 -9.586 3.756 1.00 0.00 O ATOM 292 CB CYS A 20 3.451 -8.732 0.671 1.00 0.00 C ATOM 293 SG CYS A 20 2.497 -9.410 -0.706 1.00 0.00 S ATOM 0 H CYS A 20 2.390 -6.393 1.744 1.00 0.00 H new ATOM 0 HA CYS A 20 1.813 -9.337 1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.917 -7.791 0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.255 -9.414 0.945 1.00 0.00 H new ATOM 298 N ASN A 21 3.662 -7.367 3.611 1.00 0.00 N ATOM 299 CA ASN A 21 4.399 -7.212 4.895 1.00 0.00 C ATOM 300 C ASN A 21 3.576 -6.323 5.841 1.00 0.00 C ATOM 301 O ASN A 21 3.479 -6.562 7.030 1.00 0.00 O ATOM 302 CB ASN A 21 5.745 -6.568 4.587 1.00 0.00 C ATOM 303 CG ASN A 21 6.554 -7.495 3.668 1.00 0.00 C ATOM 304 OD1 ASN A 21 7.298 -8.347 4.112 1.00 0.00 O ATOM 305 ND2 ASN A 21 6.424 -7.357 2.376 1.00 0.00 N ATOM 0 H ASN A 21 3.492 -6.491 3.118 1.00 0.00 H new ATOM 0 HA ASN A 21 4.557 -8.176 5.378 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.597 -5.601 4.107 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.293 -6.385 5.511 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.946 -7.963 1.743 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.800 -6.643 2.000 1.00 0.00 H new ATOM 313 N PHE B 1 3.110 8.694 3.667 1.00 0.00 N ATOM 314 CA PHE B 1 2.328 9.681 2.870 1.00 0.00 C ATOM 315 C PHE B 1 3.314 10.610 2.149 1.00 0.00 C ATOM 316 O PHE B 1 4.208 11.165 2.759 1.00 0.00 O ATOM 317 CB PHE B 1 1.425 10.519 3.801 1.00 0.00 C ATOM 318 CG PHE B 1 0.338 11.321 3.048 1.00 0.00 C ATOM 319 CD1 PHE B 1 0.131 11.227 1.678 1.00 0.00 C ATOM 320 CD2 PHE B 1 -0.480 12.167 3.775 1.00 0.00 C ATOM 321 CE1 PHE B 1 -0.862 11.945 1.065 1.00 0.00 C ATOM 322 CE2 PHE B 1 -1.478 12.889 3.156 1.00 0.00 C ATOM 323 CZ PHE B 1 -1.668 12.778 1.798 1.00 0.00 C ATOM 0 H1 PHE B 1 2.458 8.054 4.164 1.00 0.00 H new ATOM 0 H2 PHE B 1 3.721 8.141 3.032 1.00 0.00 H new ATOM 0 H3 PHE B 1 3.698 9.197 4.362 1.00 0.00 H new ATOM 0 HA PHE B 1 1.700 9.157 2.150 1.00 0.00 H new ATOM 0 HB2 PHE B 1 0.944 9.856 4.520 1.00 0.00 H new ATOM 0 HB3 PHE B 1 2.046 11.210 4.371 1.00 0.00 H new ATOM 0 HD1 PHE B 1 0.762 10.579 1.087 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -0.335 12.263 4.841 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -1.011 11.854 -0.001 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -2.111 13.542 3.738 1.00 0.00 H new ATOM 0 HZ PHE B 1 -2.448 13.344 1.311 1.00 0.00 H new ATOM 335 N VAL B 2 3.116 10.744 0.865 1.00 0.00 N ATOM 336 CA VAL B 2 3.984 11.614 0.009 1.00 0.00 C ATOM 337 C VAL B 2 3.172 12.710 -0.712 1.00 0.00 C ATOM 338 O VAL B 2 1.957 12.718 -0.665 1.00 0.00 O ATOM 339 CB VAL B 2 4.698 10.705 -1.012 1.00 0.00 C ATOM 340 CG1 VAL B 2 5.694 9.795 -0.250 1.00 0.00 C ATOM 341 CG2 VAL B 2 3.665 9.783 -1.703 1.00 0.00 C ATOM 0 H VAL B 2 2.367 10.274 0.357 1.00 0.00 H new ATOM 0 HA VAL B 2 4.708 12.132 0.637 1.00 0.00 H new ATOM 0 HB VAL B 2 5.207 11.325 -1.750 1.00 0.00 H new ATOM 0 HG11 VAL B 2 6.208 9.145 -0.958 1.00 0.00 H new ATOM 0 HG12 VAL B 2 6.425 10.413 0.272 1.00 0.00 H new ATOM 0 HG13 VAL B 2 5.151 9.186 0.473 1.00 0.00 H new ATOM 0 HG21 VAL B 2 4.174 9.142 -2.424 1.00 0.00 H new ATOM 0 HG22 VAL B 2 3.170 9.165 -0.954 1.00 0.00 H new ATOM 0 HG23 VAL B 2 2.922 10.391 -2.219 1.00 0.00 H new ATOM 351 N ASN B 3 3.888 13.597 -1.360 1.00 0.00 N ATOM 352 CA ASN B 3 3.263 14.736 -2.121 1.00 0.00 C ATOM 353 C ASN B 3 3.701 14.664 -3.596 1.00 0.00 C ATOM 354 O ASN B 3 4.353 15.564 -4.097 1.00 0.00 O ATOM 355 CB ASN B 3 3.720 16.055 -1.440 1.00 0.00 C ATOM 356 CG ASN B 3 5.262 16.105 -1.355 1.00 0.00 C ATOM 357 OD1 ASN B 3 5.945 16.580 -2.242 1.00 0.00 O ATOM 358 ND2 ASN B 3 5.839 15.609 -0.294 1.00 0.00 N ATOM 0 H ASN B 3 4.907 13.582 -1.396 1.00 0.00 H new ATOM 0 HA ASN B 3 2.174 14.686 -2.106 1.00 0.00 H new ATOM 0 HB2 ASN B 3 3.352 16.911 -2.005 1.00 0.00 H new ATOM 0 HB3 ASN B 3 3.291 16.124 -0.440 1.00 0.00 H new ATOM 0 HD21 ASN B 3 6.856 15.622 -0.213 1.00 0.00 H new ATOM 0 HD22 ASN B 3 5.273 15.209 0.454 1.00 0.00 H new ATOM 365 N GLN B 4 3.331 13.589 -4.253 1.00 0.00 N ATOM 366 CA GLN B 4 3.703 13.393 -5.683 1.00 0.00 C ATOM 367 C GLN B 4 2.428 13.120 -6.538 1.00 0.00 C ATOM 368 O GLN B 4 1.327 13.328 -6.066 1.00 0.00 O ATOM 369 CB GLN B 4 4.731 12.223 -5.646 1.00 0.00 C ATOM 370 CG GLN B 4 5.359 11.884 -7.018 1.00 0.00 C ATOM 371 CD GLN B 4 6.593 10.997 -6.809 1.00 0.00 C ATOM 372 OE1 GLN B 4 6.635 10.135 -5.953 1.00 0.00 O ATOM 373 NE2 GLN B 4 7.618 11.179 -7.591 1.00 0.00 N ATOM 0 H GLN B 4 2.780 12.832 -3.849 1.00 0.00 H new ATOM 0 HA GLN B 4 4.150 14.265 -6.160 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.528 12.477 -4.948 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.237 11.333 -5.256 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.631 11.371 -7.647 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.640 12.800 -7.538 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.588 11.901 -8.311 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.451 10.600 -7.484 1.00 0.00 H new ATOM 382 N HIS B 5 2.606 12.663 -7.756 1.00 0.00 N ATOM 383 CA HIS B 5 1.482 12.350 -8.695 1.00 0.00 C ATOM 384 C HIS B 5 1.433 10.805 -8.815 1.00 0.00 C ATOM 385 O HIS B 5 1.625 10.258 -9.883 1.00 0.00 O ATOM 386 CB HIS B 5 1.808 13.035 -10.045 1.00 0.00 C ATOM 387 CG HIS B 5 1.886 14.558 -9.861 1.00 0.00 C ATOM 388 ND1 HIS B 5 0.870 15.354 -9.767 1.00 0.00 N ATOM 389 CD2 HIS B 5 2.983 15.396 -9.747 1.00 0.00 C ATOM 390 CE1 HIS B 5 1.281 16.571 -9.615 1.00 0.00 C ATOM 391 NE2 HIS B 5 2.588 16.646 -9.596 1.00 0.00 N ATOM 0 H HIS B 5 3.529 12.487 -8.153 1.00 0.00 H new ATOM 0 HA HIS B 5 0.510 12.711 -8.358 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.755 12.659 -10.433 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.042 12.789 -10.781 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.013 15.073 -9.777 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.625 17.423 -9.516 1.00 0.00 H new ATOM 0 HE2 HIS B 5 3.167 17.479 -9.489 1.00 0.00 H new ATOM 399 N LEU B 6 1.172 10.136 -7.716 1.00 0.00 N ATOM 400 CA LEU B 6 1.108 8.630 -7.711 1.00 0.00 C ATOM 401 C LEU B 6 -0.288 8.050 -7.993 1.00 0.00 C ATOM 402 O LEU B 6 -1.001 7.723 -7.062 1.00 0.00 O ATOM 403 CB LEU B 6 1.576 8.097 -6.338 1.00 0.00 C ATOM 404 CG LEU B 6 3.004 8.546 -5.970 1.00 0.00 C ATOM 405 CD1 LEU B 6 3.383 7.872 -4.646 1.00 0.00 C ATOM 406 CD2 LEU B 6 4.033 8.131 -7.041 1.00 0.00 C ATOM 0 H LEU B 6 0.998 10.571 -6.810 1.00 0.00 H new ATOM 0 HA LEU B 6 1.760 8.309 -8.524 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.884 8.438 -5.568 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.534 7.008 -6.344 1.00 0.00 H new ATOM 0 HG LEU B 6 3.017 9.633 -5.894 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.391 8.172 -4.360 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.681 8.175 -3.869 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.347 6.789 -4.766 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.026 8.467 -6.741 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.033 7.046 -7.144 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.768 8.586 -7.995 1.00 0.00 H new ATOM 418 N CYS B 7 -0.652 7.920 -9.248 1.00 0.00 N ATOM 419 CA CYS B 7 -2.014 7.363 -9.557 1.00 0.00 C ATOM 420 C CYS B 7 -2.069 6.082 -10.412 1.00 0.00 C ATOM 421 O CYS B 7 -2.541 6.074 -11.533 1.00 0.00 O ATOM 422 CB CYS B 7 -2.852 8.484 -10.213 1.00 0.00 C ATOM 423 SG CYS B 7 -4.606 8.168 -10.532 1.00 0.00 S ATOM 0 H CYS B 7 -0.082 8.168 -10.056 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.420 7.036 -8.600 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.783 9.366 -9.577 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.382 8.738 -11.163 1.00 0.00 H new ATOM 428 N GLY B 8 -1.565 5.029 -9.821 1.00 0.00 N ATOM 429 CA GLY B 8 -1.533 3.684 -10.469 1.00 0.00 C ATOM 430 C GLY B 8 -0.122 3.233 -10.937 1.00 0.00 C ATOM 431 O GLY B 8 0.413 2.322 -10.340 1.00 0.00 O ATOM 0 H GLY B 8 -1.161 5.048 -8.885 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.923 2.946 -9.768 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.203 3.692 -11.329 1.00 0.00 H new ATOM 435 N SER B 9 0.469 3.837 -11.950 1.00 0.00 N ATOM 436 CA SER B 9 1.832 3.430 -12.439 1.00 0.00 C ATOM 437 C SER B 9 2.899 3.046 -11.406 1.00 0.00 C ATOM 438 O SER B 9 3.662 2.116 -11.575 1.00 0.00 O ATOM 439 CB SER B 9 2.387 4.560 -13.289 1.00 0.00 C ATOM 440 OG SER B 9 2.547 5.661 -12.398 1.00 0.00 O ATOM 0 H SER B 9 0.053 4.611 -12.468 1.00 0.00 H new ATOM 0 HA SER B 9 1.643 2.499 -12.974 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.338 4.280 -13.742 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.707 4.809 -14.103 1.00 0.00 H new ATOM 0 HG SER B 9 2.907 6.429 -12.889 1.00 0.00 H new ATOM 446 N HIS B 10 2.874 3.810 -10.358 1.00 0.00 N ATOM 447 CA HIS B 10 3.812 3.678 -9.218 1.00 0.00 C ATOM 448 C HIS B 10 3.248 2.871 -8.073 1.00 0.00 C ATOM 449 O HIS B 10 4.013 2.250 -7.367 1.00 0.00 O ATOM 450 CB HIS B 10 4.164 5.113 -8.797 1.00 0.00 C ATOM 451 CG HIS B 10 4.886 5.821 -9.957 1.00 0.00 C ATOM 452 ND1 HIS B 10 5.154 7.083 -10.002 1.00 0.00 N ATOM 453 CD2 HIS B 10 5.383 5.329 -11.156 1.00 0.00 C ATOM 454 CE1 HIS B 10 5.760 7.359 -11.115 1.00 0.00 C ATOM 455 NE2 HIS B 10 5.920 6.299 -11.865 1.00 0.00 N ATOM 0 H HIS B 10 2.199 4.566 -10.241 1.00 0.00 H new ATOM 0 HA HIS B 10 4.699 3.120 -9.518 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.259 5.658 -8.530 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.800 5.099 -7.912 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.336 4.295 -11.464 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.094 8.349 -11.391 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.358 6.239 -12.784 1.00 0.00 H new ATOM 463 N LEU B 11 1.953 2.882 -7.901 1.00 0.00 N ATOM 464 CA LEU B 11 1.379 2.097 -6.779 1.00 0.00 C ATOM 465 C LEU B 11 1.477 0.632 -7.229 1.00 0.00 C ATOM 466 O LEU B 11 1.546 -0.262 -6.414 1.00 0.00 O ATOM 467 CB LEU B 11 -0.092 2.514 -6.556 1.00 0.00 C ATOM 468 CG LEU B 11 -0.193 4.053 -6.357 1.00 0.00 C ATOM 469 CD1 LEU B 11 -1.666 4.435 -6.393 1.00 0.00 C ATOM 470 CD2 LEU B 11 0.386 4.479 -5.000 1.00 0.00 C ATOM 0 H LEU B 11 1.283 3.390 -8.478 1.00 0.00 H new ATOM 0 HA LEU B 11 1.902 2.259 -5.836 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.697 2.211 -7.411 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.494 2.000 -5.683 1.00 0.00 H new ATOM 0 HG LEU B 11 0.373 4.550 -7.145 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.766 5.512 -6.255 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.092 4.151 -7.355 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.196 3.916 -5.594 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.301 5.560 -4.891 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.167 3.989 -4.199 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.436 4.191 -4.946 1.00 0.00 H new ATOM 482 N VAL B 12 1.491 0.453 -8.530 1.00 0.00 N ATOM 483 CA VAL B 12 1.586 -0.894 -9.140 1.00 0.00 C ATOM 484 C VAL B 12 3.055 -1.311 -9.092 1.00 0.00 C ATOM 485 O VAL B 12 3.353 -2.348 -8.525 1.00 0.00 O ATOM 486 CB VAL B 12 1.070 -0.790 -10.591 1.00 0.00 C ATOM 487 CG1 VAL B 12 1.406 -2.075 -11.393 1.00 0.00 C ATOM 488 CG2 VAL B 12 -0.459 -0.668 -10.548 1.00 0.00 C ATOM 0 H VAL B 12 1.438 1.215 -9.206 1.00 0.00 H new ATOM 0 HA VAL B 12 0.990 -1.639 -8.614 1.00 0.00 H new ATOM 0 HB VAL B 12 1.540 0.071 -11.067 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.032 -1.976 -12.412 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.486 -2.218 -11.416 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.936 -2.935 -10.916 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.847 -0.593 -11.564 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.881 -1.548 -10.063 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.737 0.224 -9.987 1.00 0.00 H new ATOM 498 N GLU B 13 3.937 -0.517 -9.656 1.00 0.00 N ATOM 499 CA GLU B 13 5.377 -0.944 -9.609 1.00 0.00 C ATOM 500 C GLU B 13 5.867 -1.090 -8.147 1.00 0.00 C ATOM 501 O GLU B 13 6.701 -1.927 -7.855 1.00 0.00 O ATOM 502 CB GLU B 13 6.248 0.097 -10.361 1.00 0.00 C ATOM 503 CG GLU B 13 7.521 -0.603 -10.929 1.00 0.00 C ATOM 504 CD GLU B 13 8.462 -1.064 -9.802 1.00 0.00 C ATOM 505 OE1 GLU B 13 8.854 -0.202 -9.031 1.00 0.00 O ATOM 506 OE2 GLU B 13 8.738 -2.252 -9.766 1.00 0.00 O ATOM 0 H GLU B 13 3.739 0.367 -10.126 1.00 0.00 H new ATOM 0 HA GLU B 13 5.468 -1.917 -10.093 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.676 0.548 -11.172 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.534 0.903 -9.686 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.227 -1.462 -11.532 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.051 0.084 -11.589 1.00 0.00 H new ATOM 513 N ALA B 14 5.320 -0.296 -7.262 1.00 0.00 N ATOM 514 CA ALA B 14 5.733 -0.355 -5.823 1.00 0.00 C ATOM 515 C ALA B 14 5.128 -1.545 -5.076 1.00 0.00 C ATOM 516 O ALA B 14 5.844 -2.263 -4.414 1.00 0.00 O ATOM 517 CB ALA B 14 5.311 0.944 -5.110 1.00 0.00 C ATOM 0 H ALA B 14 4.601 0.395 -7.474 1.00 0.00 H new ATOM 0 HA ALA B 14 6.816 -0.475 -5.812 1.00 0.00 H new ATOM 0 HB1 ALA B 14 5.612 0.899 -4.063 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.793 1.796 -5.590 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.229 1.058 -5.171 1.00 0.00 H new ATOM 523 N LEU B 15 3.844 -1.753 -5.195 1.00 0.00 N ATOM 524 CA LEU B 15 3.212 -2.894 -4.479 1.00 0.00 C ATOM 525 C LEU B 15 3.825 -4.182 -4.976 1.00 0.00 C ATOM 526 O LEU B 15 4.093 -5.070 -4.191 1.00 0.00 O ATOM 527 CB LEU B 15 1.656 -2.752 -4.731 1.00 0.00 C ATOM 528 CG LEU B 15 0.748 -3.894 -4.196 1.00 0.00 C ATOM 529 CD1 LEU B 15 -0.699 -3.522 -4.590 1.00 0.00 C ATOM 530 CD2 LEU B 15 1.001 -5.275 -4.820 1.00 0.00 C ATOM 0 H LEU B 15 3.209 -1.184 -5.755 1.00 0.00 H new ATOM 0 HA LEU B 15 3.381 -2.898 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.324 -1.816 -4.281 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.493 -2.665 -5.805 1.00 0.00 H new ATOM 0 HG LEU B 15 0.947 -3.976 -3.127 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.382 -4.294 -4.237 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.965 -2.567 -4.137 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.772 -3.442 -5.675 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.319 -6.003 -4.381 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.835 -5.224 -5.896 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.030 -5.579 -4.626 1.00 0.00 H new ATOM 542 N TYR B 16 4.069 -4.250 -6.251 1.00 0.00 N ATOM 543 CA TYR B 16 4.661 -5.469 -6.838 1.00 0.00 C ATOM 544 C TYR B 16 6.138 -5.633 -6.380 1.00 0.00 C ATOM 545 O TYR B 16 6.566 -6.757 -6.201 1.00 0.00 O ATOM 546 CB TYR B 16 4.525 -5.340 -8.373 1.00 0.00 C ATOM 547 CG TYR B 16 3.062 -5.418 -8.903 1.00 0.00 C ATOM 548 CD1 TYR B 16 1.974 -4.795 -8.302 1.00 0.00 C ATOM 549 CD2 TYR B 16 2.833 -6.148 -10.057 1.00 0.00 C ATOM 550 CE1 TYR B 16 0.707 -4.899 -8.845 1.00 0.00 C ATOM 551 CE2 TYR B 16 1.562 -6.253 -10.594 1.00 0.00 C ATOM 552 CZ TYR B 16 0.491 -5.632 -9.992 1.00 0.00 C ATOM 553 OH TYR B 16 -0.773 -5.742 -10.533 1.00 0.00 O ATOM 0 H TYR B 16 3.879 -3.501 -6.917 1.00 0.00 H new ATOM 0 HA TYR B 16 4.145 -6.368 -6.502 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.960 -4.391 -8.685 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.111 -6.129 -8.844 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.121 -4.222 -7.398 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.659 -6.643 -10.546 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.122 -4.401 -8.365 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.409 -6.828 -11.495 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.736 -6.295 -11.341 1.00 0.00 H new ATOM 563 N LEU B 17 6.863 -4.544 -6.188 1.00 0.00 N ATOM 564 CA LEU B 17 8.303 -4.614 -5.748 1.00 0.00 C ATOM 565 C LEU B 17 8.364 -5.056 -4.274 1.00 0.00 C ATOM 566 O LEU B 17 9.342 -5.644 -3.852 1.00 0.00 O ATOM 567 CB LEU B 17 8.949 -3.175 -5.987 1.00 0.00 C ATOM 568 CG LEU B 17 10.442 -2.977 -5.509 1.00 0.00 C ATOM 569 CD1 LEU B 17 10.534 -2.708 -3.990 1.00 0.00 C ATOM 570 CD2 LEU B 17 11.349 -4.171 -5.898 1.00 0.00 C ATOM 0 H LEU B 17 6.510 -3.596 -6.320 1.00 0.00 H new ATOM 0 HA LEU B 17 8.870 -5.348 -6.320 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.901 -2.954 -7.053 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.329 -2.436 -5.480 1.00 0.00 H new ATOM 0 HG LEU B 17 10.808 -2.095 -6.034 1.00 0.00 H new ATOM 0 HD11 LEU B 17 11.578 -2.578 -3.706 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.977 -1.804 -3.746 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.112 -3.552 -3.445 1.00 0.00 H new ATOM 0 HD21 LEU B 17 12.364 -3.986 -5.547 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.967 -5.083 -5.439 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.355 -4.285 -6.982 1.00 0.00 H new ATOM 582 N VAL B 18 7.315 -4.770 -3.540 1.00 0.00 N ATOM 583 CA VAL B 18 7.282 -5.154 -2.097 1.00 0.00 C ATOM 584 C VAL B 18 6.708 -6.569 -1.851 1.00 0.00 C ATOM 585 O VAL B 18 7.229 -7.305 -1.034 1.00 0.00 O ATOM 586 CB VAL B 18 6.439 -4.093 -1.359 1.00 0.00 C ATOM 587 CG1 VAL B 18 6.450 -4.409 0.144 1.00 0.00 C ATOM 588 CG2 VAL B 18 7.071 -2.697 -1.555 1.00 0.00 C ATOM 0 H VAL B 18 6.483 -4.288 -3.879 1.00 0.00 H new ATOM 0 HA VAL B 18 8.305 -5.188 -1.721 1.00 0.00 H new ATOM 0 HB VAL B 18 5.423 -4.104 -1.753 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.857 -3.665 0.676 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.025 -5.399 0.311 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.475 -4.387 0.513 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.473 -1.950 -1.033 1.00 0.00 H new ATOM 0 HG22 VAL B 18 8.084 -2.697 -1.153 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.102 -2.458 -2.618 1.00 0.00 H new ATOM 598 N CYS B 19 5.666 -6.908 -2.562 1.00 0.00 N ATOM 599 CA CYS B 19 5.019 -8.244 -2.411 1.00 0.00 C ATOM 600 C CYS B 19 5.801 -9.420 -3.011 1.00 0.00 C ATOM 601 O CYS B 19 5.929 -10.444 -2.364 1.00 0.00 O ATOM 602 CB CYS B 19 3.624 -8.180 -3.060 1.00 0.00 C ATOM 603 SG CYS B 19 2.265 -7.824 -1.926 1.00 0.00 S ATOM 0 H CYS B 19 5.227 -6.302 -3.255 1.00 0.00 H new ATOM 0 HA CYS B 19 4.975 -8.444 -1.340 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.637 -7.416 -3.837 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.426 -9.132 -3.552 1.00 0.00 H new ATOM 608 N GLY B 20 6.300 -9.255 -4.212 1.00 0.00 N ATOM 609 CA GLY B 20 7.057 -10.370 -4.860 1.00 0.00 C ATOM 610 C GLY B 20 6.008 -11.275 -5.533 1.00 0.00 C ATOM 611 O GLY B 20 6.260 -12.438 -5.785 1.00 0.00 O ATOM 0 H GLY B 20 6.217 -8.404 -4.767 1.00 0.00 H new ATOM 0 HA2 GLY B 20 7.765 -9.984 -5.594 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.635 -10.927 -4.122 1.00 0.00 H new ATOM 615 N GLU B 21 4.863 -10.682 -5.791 1.00 0.00 N ATOM 616 CA GLU B 21 3.697 -11.362 -6.439 1.00 0.00 C ATOM 617 C GLU B 21 3.213 -12.555 -5.602 1.00 0.00 C ATOM 618 O GLU B 21 3.137 -13.685 -6.047 1.00 0.00 O ATOM 619 CB GLU B 21 4.114 -11.788 -7.894 1.00 0.00 C ATOM 620 CG GLU B 21 4.285 -10.524 -8.797 1.00 0.00 C ATOM 621 CD GLU B 21 5.309 -9.534 -8.199 1.00 0.00 C ATOM 622 OE1 GLU B 21 6.482 -9.875 -8.213 1.00 0.00 O ATOM 623 OE2 GLU B 21 4.854 -8.494 -7.753 1.00 0.00 O ATOM 0 H GLU B 21 4.685 -9.703 -5.565 1.00 0.00 H new ATOM 0 HA GLU B 21 2.853 -10.675 -6.500 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.047 -12.351 -7.863 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.358 -12.448 -8.319 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.610 -10.828 -9.792 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.322 -10.027 -8.914 1.00 0.00 H new ATOM 630 N ARG B 22 2.904 -12.197 -4.382 1.00 0.00 N ATOM 631 CA ARG B 22 2.394 -13.151 -3.348 1.00 0.00 C ATOM 632 C ARG B 22 1.000 -12.602 -3.002 1.00 0.00 C ATOM 633 O ARG B 22 0.844 -11.408 -2.821 1.00 0.00 O ATOM 634 CB ARG B 22 3.306 -13.123 -2.086 1.00 0.00 C ATOM 635 CG ARG B 22 2.753 -14.069 -0.976 1.00 0.00 C ATOM 636 CD ARG B 22 3.526 -13.857 0.355 1.00 0.00 C ATOM 637 NE ARG B 22 2.724 -14.460 1.467 1.00 0.00 N ATOM 638 CZ ARG B 22 3.242 -15.325 2.296 1.00 0.00 C ATOM 639 NH1 ARG B 22 4.040 -14.877 3.225 1.00 0.00 N ATOM 640 NH2 ARG B 22 2.947 -16.590 2.173 1.00 0.00 N ATOM 0 H ARG B 22 2.989 -11.238 -4.046 1.00 0.00 H new ATOM 0 HA ARG B 22 2.374 -14.183 -3.699 1.00 0.00 H new ATOM 0 HB2 ARG B 22 4.317 -13.426 -2.357 1.00 0.00 H new ATOM 0 HB3 ARG B 22 3.371 -12.105 -1.702 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.691 -13.876 -0.821 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.845 -15.107 -1.296 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.510 -14.323 0.301 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.686 -12.794 0.536 1.00 0.00 H new ATOM 0 HE ARG B 22 1.748 -14.188 1.579 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.241 -13.879 3.287 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.463 -15.525 3.890 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.316 -16.897 1.433 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.348 -17.272 2.817 1.00 0.00 H new ATOM 654 N GLY B 23 0.058 -13.505 -2.922 1.00 0.00 N ATOM 655 CA GLY B 23 -1.383 -13.213 -2.595 1.00 0.00 C ATOM 656 C GLY B 23 -1.822 -11.738 -2.331 1.00 0.00 C ATOM 657 O GLY B 23 -2.228 -11.484 -1.215 1.00 0.00 O ATOM 0 H GLY B 23 0.237 -14.497 -3.079 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.989 -13.593 -3.417 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.643 -13.796 -1.711 1.00 0.00 H new ATOM 661 N PHE B 24 -1.755 -10.807 -3.268 1.00 0.00 N ATOM 662 CA PHE B 24 -2.187 -9.405 -2.982 1.00 0.00 C ATOM 663 C PHE B 24 -3.432 -9.153 -3.894 1.00 0.00 C ATOM 664 O PHE B 24 -3.878 -10.088 -4.530 1.00 0.00 O ATOM 665 CB PHE B 24 -0.885 -8.509 -3.261 1.00 0.00 C ATOM 666 CG PHE B 24 -0.460 -8.288 -4.739 1.00 0.00 C ATOM 667 CD1 PHE B 24 -1.309 -7.713 -5.670 1.00 0.00 C ATOM 668 CD2 PHE B 24 0.813 -8.644 -5.148 1.00 0.00 C ATOM 669 CE1 PHE B 24 -0.898 -7.497 -6.970 1.00 0.00 C ATOM 670 CE2 PHE B 24 1.224 -8.429 -6.446 1.00 0.00 C ATOM 671 CZ PHE B 24 0.370 -7.857 -7.358 1.00 0.00 C ATOM 0 H PHE B 24 -1.418 -10.967 -4.217 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.512 -9.171 -1.968 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.049 -7.530 -2.810 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.046 -8.965 -2.736 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.308 -7.429 -5.374 1.00 0.00 H new ATOM 0 HD2 PHE B 24 1.493 -9.096 -4.441 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.573 -7.045 -7.682 1.00 0.00 H new ATOM 0 HE2 PHE B 24 2.222 -8.711 -6.748 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.694 -7.691 -8.375 1.00 0.00 H new ATOM 681 N PHE B 25 -3.977 -7.959 -3.973 1.00 0.00 N ATOM 682 CA PHE B 25 -5.170 -7.662 -4.817 1.00 0.00 C ATOM 683 C PHE B 25 -4.839 -6.464 -5.738 1.00 0.00 C ATOM 684 O PHE B 25 -3.932 -5.716 -5.430 1.00 0.00 O ATOM 685 CB PHE B 25 -6.338 -7.348 -3.826 1.00 0.00 C ATOM 686 CG PHE B 25 -6.090 -5.953 -3.199 1.00 0.00 C ATOM 687 CD1 PHE B 25 -6.545 -4.811 -3.844 1.00 0.00 C ATOM 688 CD2 PHE B 25 -5.397 -5.820 -2.006 1.00 0.00 C ATOM 689 CE1 PHE B 25 -6.309 -3.567 -3.309 1.00 0.00 C ATOM 690 CE2 PHE B 25 -5.161 -4.571 -1.479 1.00 0.00 C ATOM 691 CZ PHE B 25 -5.619 -3.447 -2.132 1.00 0.00 C ATOM 0 H PHE B 25 -3.624 -7.149 -3.463 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.456 -8.492 -5.463 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.294 -7.363 -4.350 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.389 -8.109 -3.048 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.088 -4.901 -4.773 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.041 -6.699 -1.489 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.668 -2.684 -3.817 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.616 -4.471 -0.552 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.433 -2.469 -1.714 1.00 0.00 H new