USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=9 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: A 8 THR OG1 : rot 180:sc= 0.074 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0.16 USER MOD Set 1.3: A 15 GLN : amide:sc= -0.484 X(o=-0.25,f=-0.16) USER MOD Single : A 5 GLN : amide:sc= -0.0654 X(o=-0.065,f=0) USER MOD Single : A 12 SER OG : rot 180:sc=-0.00983 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -6.75! C(o=-6.7!,f=-3.8!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : B 1 PHE N :NH3+ -105:sc= 0.0574 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.725 K(o=-0.73,f=-6.4!) USER MOD Single : B 4 GLN : amide:sc= -1.59! K(o=-1.6!,f=-0.68) USER MOD Single : B 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.444 K(o=0.44,f=-1.6!) USER MOD Single : B 16 TYR OH : rot 180:sc=-0.00452 USER MOD ----------------------------------------------------------------- ATOM 60 N GLN A 5 -6.333 3.501 -7.186 1.00 0.00 N ATOM 61 CA GLN A 5 -7.259 4.066 -6.161 1.00 0.00 C ATOM 62 C GLN A 5 -6.662 5.348 -5.550 1.00 0.00 C ATOM 63 O GLN A 5 -6.613 5.531 -4.350 1.00 0.00 O ATOM 64 CB GLN A 5 -7.476 2.928 -5.146 1.00 0.00 C ATOM 65 CG GLN A 5 -8.709 3.137 -4.258 1.00 0.00 C ATOM 66 CD GLN A 5 -8.899 1.801 -3.534 1.00 0.00 C ATOM 67 OE1 GLN A 5 -9.517 0.892 -4.053 1.00 0.00 O ATOM 68 NE2 GLN A 5 -8.380 1.623 -2.351 1.00 0.00 N ATOM 0 HA GLN A 5 -8.219 4.382 -6.569 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.579 1.985 -5.683 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.592 2.840 -4.514 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.554 3.952 -3.551 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.586 3.393 -4.852 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.859 2.377 -1.904 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.495 0.729 -1.873 1.00 0.00 H new ATOM 77 N CYS A 6 -6.227 6.191 -6.450 1.00 0.00 N ATOM 78 CA CYS A 6 -5.597 7.522 -6.158 1.00 0.00 C ATOM 79 C CYS A 6 -5.321 8.066 -4.729 1.00 0.00 C ATOM 80 O CYS A 6 -6.165 8.661 -4.084 1.00 0.00 O ATOM 81 CB CYS A 6 -6.415 8.585 -6.914 1.00 0.00 C ATOM 82 SG CYS A 6 -6.129 8.802 -8.690 1.00 0.00 S ATOM 0 H CYS A 6 -6.288 5.996 -7.449 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.572 7.318 -6.468 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.470 8.350 -6.775 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.236 9.545 -6.431 1.00 0.00 H new ATOM 87 N CYS A 7 -4.100 7.799 -4.344 1.00 0.00 N ATOM 88 CA CYS A 7 -3.432 8.162 -3.053 1.00 0.00 C ATOM 89 C CYS A 7 -4.339 8.188 -1.839 1.00 0.00 C ATOM 90 O CYS A 7 -4.245 9.033 -0.971 1.00 0.00 O ATOM 91 CB CYS A 7 -2.753 9.553 -3.244 1.00 0.00 C ATOM 92 SG CYS A 7 -1.968 10.287 -1.784 1.00 0.00 S ATOM 0 H CYS A 7 -3.468 7.280 -4.953 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.712 7.373 -2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.998 9.458 -4.024 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.505 10.251 -3.612 1.00 0.00 H new ATOM 97 N THR A 8 -5.189 7.208 -1.871 1.00 0.00 N ATOM 98 CA THR A 8 -6.214 6.976 -0.797 1.00 0.00 C ATOM 99 C THR A 8 -6.122 7.856 0.470 1.00 0.00 C ATOM 100 O THR A 8 -6.987 8.674 0.715 1.00 0.00 O ATOM 101 CB THR A 8 -6.152 5.491 -0.341 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.827 5.252 0.123 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.317 4.539 -1.535 1.00 0.00 C ATOM 0 H THR A 8 -5.224 6.524 -2.627 1.00 0.00 H new ATOM 0 HA THR A 8 -7.153 7.254 -1.276 1.00 0.00 H new ATOM 0 HB THR A 8 -6.932 5.324 0.401 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.748 4.322 0.422 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.270 3.507 -1.187 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.281 4.717 -2.012 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.518 4.716 -2.255 1.00 0.00 H new ATOM 111 N SER A 9 -5.071 7.657 1.231 1.00 0.00 N ATOM 112 CA SER A 9 -4.858 8.435 2.497 1.00 0.00 C ATOM 113 C SER A 9 -3.522 9.183 2.677 1.00 0.00 C ATOM 114 O SER A 9 -3.501 10.398 2.712 1.00 0.00 O ATOM 115 CB SER A 9 -5.081 7.434 3.659 1.00 0.00 C ATOM 116 OG SER A 9 -4.212 6.347 3.348 1.00 0.00 O ATOM 0 H SER A 9 -4.339 6.977 1.025 1.00 0.00 H new ATOM 0 HA SER A 9 -5.566 9.263 2.469 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.834 7.879 4.623 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.121 7.111 3.714 1.00 0.00 H new ATOM 0 HG SER A 9 -4.288 5.659 4.041 1.00 0.00 H new ATOM 122 N ILE A 10 -2.460 8.428 2.786 1.00 0.00 N ATOM 123 CA ILE A 10 -1.076 8.986 2.979 1.00 0.00 C ATOM 124 C ILE A 10 -0.081 8.563 1.882 1.00 0.00 C ATOM 125 O ILE A 10 1.057 8.976 1.941 1.00 0.00 O ATOM 126 CB ILE A 10 -0.593 8.523 4.421 1.00 0.00 C ATOM 127 CG1 ILE A 10 -1.552 9.047 5.523 1.00 0.00 C ATOM 128 CG2 ILE A 10 0.866 8.944 4.777 1.00 0.00 C ATOM 129 CD1 ILE A 10 -1.636 10.587 5.563 1.00 0.00 C ATOM 0 H ILE A 10 -2.491 7.409 2.748 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.111 10.073 2.902 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.610 7.434 4.383 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.548 8.638 5.355 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.217 8.681 6.493 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.114 8.588 5.777 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.557 8.508 4.055 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.949 10.030 4.748 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.321 10.894 6.353 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.647 11.000 5.760 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.999 10.957 4.604 1.00 0.00 H new ATOM 141 N CYS A 11 -0.524 7.781 0.923 1.00 0.00 N ATOM 142 CA CYS A 11 0.333 7.284 -0.214 1.00 0.00 C ATOM 143 C CYS A 11 1.859 7.549 -0.131 1.00 0.00 C ATOM 144 O CYS A 11 2.445 8.283 -0.904 1.00 0.00 O ATOM 145 CB CYS A 11 -0.193 7.886 -1.528 1.00 0.00 C ATOM 146 SG CYS A 11 -0.056 9.657 -1.874 1.00 0.00 S ATOM 0 H CYS A 11 -1.488 7.451 0.878 1.00 0.00 H new ATOM 0 HA CYS A 11 0.244 6.199 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.312 7.364 -2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.251 7.631 -1.593 1.00 0.00 H new ATOM 151 N SER A 12 2.423 6.903 0.852 1.00 0.00 N ATOM 152 CA SER A 12 3.867 6.955 1.179 1.00 0.00 C ATOM 153 C SER A 12 4.295 5.526 0.787 1.00 0.00 C ATOM 154 O SER A 12 3.448 4.663 0.650 1.00 0.00 O ATOM 155 CB SER A 12 3.994 7.239 2.699 1.00 0.00 C ATOM 156 OG SER A 12 3.425 6.112 3.357 1.00 0.00 O ATOM 0 H SER A 12 1.895 6.300 1.482 1.00 0.00 H new ATOM 0 HA SER A 12 4.469 7.717 0.685 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.037 7.372 2.985 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.469 8.155 2.970 1.00 0.00 H new ATOM 0 HG SER A 12 3.480 6.237 4.327 1.00 0.00 H new ATOM 162 N LEU A 13 5.563 5.281 0.624 1.00 0.00 N ATOM 163 CA LEU A 13 5.967 3.899 0.237 1.00 0.00 C ATOM 164 C LEU A 13 6.012 2.906 1.391 1.00 0.00 C ATOM 165 O LEU A 13 5.772 1.733 1.165 1.00 0.00 O ATOM 166 CB LEU A 13 7.342 3.934 -0.448 1.00 0.00 C ATOM 167 CG LEU A 13 7.388 4.937 -1.648 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.712 4.751 -2.420 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.207 4.746 -2.634 1.00 0.00 C ATOM 0 H LEU A 13 6.320 5.955 0.737 1.00 0.00 H new ATOM 0 HA LEU A 13 5.191 3.545 -0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.101 4.212 0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.593 2.935 -0.804 1.00 0.00 H new ATOM 0 HG LEU A 13 7.313 5.941 -1.229 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.746 5.449 -3.257 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.552 4.943 -1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.773 3.730 -2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.290 5.468 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.234 3.736 -3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.265 4.899 -2.107 1.00 0.00 H new ATOM 181 N TYR A 14 6.287 3.347 2.592 1.00 0.00 N ATOM 182 CA TYR A 14 6.328 2.361 3.716 1.00 0.00 C ATOM 183 C TYR A 14 4.880 1.856 3.909 1.00 0.00 C ATOM 184 O TYR A 14 4.688 0.712 4.277 1.00 0.00 O ATOM 185 CB TYR A 14 6.884 3.058 5.001 1.00 0.00 C ATOM 186 CG TYR A 14 7.247 1.994 6.068 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.273 1.390 6.839 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.569 1.633 6.268 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.609 0.446 7.792 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.904 0.692 7.218 1.00 0.00 C ATOM 191 CZ TYR A 14 7.926 0.092 7.987 1.00 0.00 C ATOM 192 OH TYR A 14 8.271 -0.848 8.938 1.00 0.00 O ATOM 0 H TYR A 14 6.480 4.317 2.840 1.00 0.00 H new ATOM 0 HA TYR A 14 6.987 1.519 3.505 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.765 3.649 4.751 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.140 3.747 5.401 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.237 1.658 6.696 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.345 2.093 5.674 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.835 -0.016 8.387 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.940 0.422 7.362 1.00 0.00 H new ATOM 0 HH TYR A 14 9.243 -0.974 8.936 1.00 0.00 H new ATOM 202 N GLN A 15 3.896 2.701 3.652 1.00 0.00 N ATOM 203 CA GLN A 15 2.471 2.269 3.814 1.00 0.00 C ATOM 204 C GLN A 15 2.180 1.205 2.754 1.00 0.00 C ATOM 205 O GLN A 15 1.325 0.377 2.980 1.00 0.00 O ATOM 206 CB GLN A 15 1.453 3.426 3.578 1.00 0.00 C ATOM 207 CG GLN A 15 0.067 2.975 4.110 1.00 0.00 C ATOM 208 CD GLN A 15 -1.062 3.983 3.826 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.187 3.748 4.218 1.00 0.00 O ATOM 210 NE2 GLN A 15 -0.860 5.093 3.171 1.00 0.00 N ATOM 0 H GLN A 15 4.024 3.663 3.339 1.00 0.00 H new ATOM 0 HA GLN A 15 2.355 1.909 4.836 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.781 4.330 4.092 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.392 3.667 2.517 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.191 2.017 3.659 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.136 2.813 5.186 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.073 5.320 2.828 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.635 5.734 3.002 1.00 0.00 H new ATOM 219 N LEU A 16 2.876 1.228 1.638 1.00 0.00 N ATOM 220 CA LEU A 16 2.586 0.186 0.598 1.00 0.00 C ATOM 221 C LEU A 16 3.174 -1.156 1.025 1.00 0.00 C ATOM 222 O LEU A 16 2.686 -2.198 0.631 1.00 0.00 O ATOM 223 CB LEU A 16 3.179 0.640 -0.748 1.00 0.00 C ATOM 224 CG LEU A 16 2.544 2.006 -1.144 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.234 2.501 -2.424 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.016 1.848 -1.427 1.00 0.00 C ATOM 0 H LEU A 16 3.608 1.899 1.407 1.00 0.00 H new ATOM 0 HA LEU A 16 1.509 0.063 0.488 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.262 0.736 -0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.980 -0.105 -1.518 1.00 0.00 H new ATOM 0 HG LEU A 16 2.675 2.713 -0.325 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.805 3.458 -2.722 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.301 2.623 -2.238 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.086 1.773 -3.222 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.595 2.815 -1.702 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.868 1.143 -2.245 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.517 1.476 -0.532 1.00 0.00 H new ATOM 238 N GLU A 17 4.202 -1.111 1.834 1.00 0.00 N ATOM 239 CA GLU A 17 4.824 -2.389 2.297 1.00 0.00 C ATOM 240 C GLU A 17 3.788 -3.129 3.175 1.00 0.00 C ATOM 241 O GLU A 17 3.968 -4.294 3.470 1.00 0.00 O ATOM 242 CB GLU A 17 6.080 -2.090 3.125 1.00 0.00 C ATOM 243 CG GLU A 17 7.060 -1.239 2.287 1.00 0.00 C ATOM 244 CD GLU A 17 8.369 -1.020 3.069 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.276 -0.511 4.173 1.00 0.00 O ATOM 246 OE2 GLU A 17 9.394 -1.378 2.511 1.00 0.00 O ATOM 0 H GLU A 17 4.633 -0.258 2.190 1.00 0.00 H new ATOM 0 HA GLU A 17 5.110 -3.001 1.442 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.809 -1.559 4.037 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.558 -3.021 3.429 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.271 -1.738 1.341 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.606 -0.278 2.046 1.00 0.00 H new ATOM 253 N ASN A 18 2.741 -2.428 3.567 1.00 0.00 N ATOM 254 CA ASN A 18 1.668 -3.032 4.420 1.00 0.00 C ATOM 255 C ASN A 18 1.023 -4.245 3.744 1.00 0.00 C ATOM 256 O ASN A 18 0.389 -5.044 4.405 1.00 0.00 O ATOM 257 CB ASN A 18 0.573 -1.966 4.728 1.00 0.00 C ATOM 258 CG ASN A 18 -0.336 -1.620 3.537 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.425 -1.104 3.696 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.064 -1.869 2.329 1.00 0.00 N ATOM 0 H ASN A 18 2.587 -1.449 3.326 1.00 0.00 H new ATOM 0 HA ASN A 18 2.132 -3.368 5.347 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.047 -2.328 5.548 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.059 -1.054 5.074 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.532 -1.632 1.536 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.974 -2.302 2.172 1.00 0.00 H new ATOM 267 N TYR A 19 1.205 -4.350 2.450 1.00 0.00 N ATOM 268 CA TYR A 19 0.614 -5.498 1.707 1.00 0.00 C ATOM 269 C TYR A 19 1.619 -6.661 1.667 1.00 0.00 C ATOM 270 O TYR A 19 1.619 -7.434 0.729 1.00 0.00 O ATOM 271 CB TYR A 19 0.288 -5.071 0.259 1.00 0.00 C ATOM 272 CG TYR A 19 -0.597 -3.816 0.191 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.861 -3.803 0.749 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.145 -2.677 -0.448 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.654 -2.672 0.663 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.932 -1.550 -0.534 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.193 -1.537 0.021 1.00 0.00 C ATOM 278 OH TYR A 19 -2.987 -0.414 -0.072 1.00 0.00 O ATOM 0 H TYR A 19 1.736 -3.691 1.881 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.299 -5.814 2.212 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.218 -4.883 -0.277 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.214 -5.892 -0.252 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.233 -4.681 1.256 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.842 -2.671 -0.887 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.641 -2.676 1.101 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.559 -0.672 -1.039 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.504 0.289 -0.554 1.00 0.00 H new ATOM 288 N CYS A 20 2.450 -6.771 2.676 1.00 0.00 N ATOM 289 CA CYS A 20 3.440 -7.892 2.690 1.00 0.00 C ATOM 290 C CYS A 20 3.077 -8.841 3.841 1.00 0.00 C ATOM 291 O CYS A 20 3.903 -9.603 4.304 1.00 0.00 O ATOM 292 CB CYS A 20 4.861 -7.340 2.902 1.00 0.00 C ATOM 293 SG CYS A 20 6.141 -8.593 2.627 1.00 0.00 S ATOM 0 H CYS A 20 2.486 -6.143 3.479 1.00 0.00 H new ATOM 0 HA CYS A 20 3.413 -8.423 1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.026 -6.502 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.949 -6.952 3.917 1.00 0.00 H new ATOM 298 N ASN A 21 1.830 -8.737 4.241 1.00 0.00 N ATOM 299 CA ASN A 21 1.178 -9.529 5.337 1.00 0.00 C ATOM 300 C ASN A 21 2.118 -10.480 6.110 1.00 0.00 C ATOM 301 O ASN A 21 2.077 -11.691 6.002 1.00 0.00 O ATOM 302 CB ASN A 21 0.037 -10.300 4.662 1.00 0.00 C ATOM 303 CG ASN A 21 -1.047 -10.679 5.671 1.00 0.00 C ATOM 304 OD1 ASN A 21 -0.815 -11.274 6.705 1.00 0.00 O ATOM 305 ND2 ASN A 21 -2.271 -10.338 5.378 1.00 0.00 N ATOM 0 H ASN A 21 1.186 -8.074 3.810 1.00 0.00 H new ATOM 0 HA ASN A 21 0.832 -8.845 6.112 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.397 -9.691 3.869 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.431 -11.201 4.192 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.032 -10.571 6.016 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.468 -9.839 4.511 1.00 0.00 H new ATOM 313 N PHE B 1 8.254 9.324 -1.804 1.00 0.00 N ATOM 314 CA PHE B 1 7.951 10.461 -0.887 1.00 0.00 C ATOM 315 C PHE B 1 6.504 10.946 -1.113 1.00 0.00 C ATOM 316 O PHE B 1 5.942 10.774 -2.178 1.00 0.00 O ATOM 317 CB PHE B 1 8.980 11.613 -1.157 1.00 0.00 C ATOM 318 CG PHE B 1 8.637 12.874 -0.333 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.345 12.788 1.021 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.601 14.121 -0.940 1.00 0.00 C ATOM 321 CE1 PHE B 1 8.024 13.915 1.746 1.00 0.00 C ATOM 322 CE2 PHE B 1 8.277 15.253 -0.210 1.00 0.00 C ATOM 323 CZ PHE B 1 7.988 15.143 1.130 1.00 0.00 C ATOM 0 H1 PHE B 1 8.252 8.434 -1.266 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.532 9.279 -2.551 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.190 9.466 -2.235 1.00 0.00 H new ATOM 0 HA PHE B 1 8.038 10.142 0.152 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.985 11.273 -0.905 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.984 11.859 -2.219 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.370 11.826 1.512 1.00 0.00 H new ATOM 0 HD2 PHE B 1 8.828 14.210 -1.992 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.800 13.833 2.799 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.251 16.219 -0.692 1.00 0.00 H new ATOM 0 HZ PHE B 1 7.732 16.024 1.700 1.00 0.00 H new ATOM 335 N VAL B 2 5.963 11.551 -0.085 1.00 0.00 N ATOM 336 CA VAL B 2 4.573 12.089 -0.119 1.00 0.00 C ATOM 337 C VAL B 2 4.554 13.570 -0.470 1.00 0.00 C ATOM 338 O VAL B 2 5.591 14.193 -0.585 1.00 0.00 O ATOM 339 CB VAL B 2 3.891 11.877 1.271 1.00 0.00 C ATOM 340 CG1 VAL B 2 3.504 10.410 1.385 1.00 0.00 C ATOM 341 CG2 VAL B 2 4.856 12.215 2.443 1.00 0.00 C ATOM 0 H VAL B 2 6.445 11.697 0.802 1.00 0.00 H new ATOM 0 HA VAL B 2 4.025 11.549 -0.891 1.00 0.00 H new ATOM 0 HB VAL B 2 3.025 12.536 1.337 1.00 0.00 H new ATOM 0 HG11 VAL B 2 3.025 10.234 2.348 1.00 0.00 H new ATOM 0 HG12 VAL B 2 2.812 10.153 0.583 1.00 0.00 H new ATOM 0 HG13 VAL B 2 4.398 9.791 1.306 1.00 0.00 H new ATOM 0 HG21 VAL B 2 4.345 12.055 3.393 1.00 0.00 H new ATOM 0 HG22 VAL B 2 5.733 11.570 2.390 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.167 13.257 2.369 1.00 0.00 H new ATOM 351 N ASN B 3 3.349 14.066 -0.631 1.00 0.00 N ATOM 352 CA ASN B 3 3.078 15.501 -0.989 1.00 0.00 C ATOM 353 C ASN B 3 3.500 15.563 -2.469 1.00 0.00 C ATOM 354 O ASN B 3 4.140 16.497 -2.914 1.00 0.00 O ATOM 355 CB ASN B 3 3.955 16.483 -0.129 1.00 0.00 C ATOM 356 CG ASN B 3 3.789 16.240 1.383 1.00 0.00 C ATOM 357 OD1 ASN B 3 3.611 15.137 1.856 1.00 0.00 O ATOM 358 ND2 ASN B 3 3.853 17.265 2.190 1.00 0.00 N ATOM 0 H ASN B 3 2.502 13.508 -0.524 1.00 0.00 H new ATOM 0 HA ASN B 3 2.044 15.797 -0.809 1.00 0.00 H new ATOM 0 HB2 ASN B 3 5.004 16.364 -0.401 1.00 0.00 H new ATOM 0 HB3 ASN B 3 3.680 17.512 -0.362 1.00 0.00 H new ATOM 0 HD21 ASN B 3 3.754 17.129 3.196 1.00 0.00 H new ATOM 0 HD22 ASN B 3 4.002 18.201 1.814 1.00 0.00 H new ATOM 365 N GLN B 4 3.110 14.528 -3.174 1.00 0.00 N ATOM 366 CA GLN B 4 3.419 14.375 -4.624 1.00 0.00 C ATOM 367 C GLN B 4 2.133 13.883 -5.366 1.00 0.00 C ATOM 368 O GLN B 4 1.052 13.950 -4.812 1.00 0.00 O ATOM 369 CB GLN B 4 4.603 13.366 -4.655 1.00 0.00 C ATOM 370 CG GLN B 4 5.374 13.276 -5.992 1.00 0.00 C ATOM 371 CD GLN B 4 6.411 12.152 -5.864 1.00 0.00 C ATOM 372 OE1 GLN B 4 7.332 12.203 -5.071 1.00 0.00 O ATOM 373 NE2 GLN B 4 6.287 11.110 -6.635 1.00 0.00 N ATOM 0 H GLN B 4 2.570 13.756 -2.784 1.00 0.00 H new ATOM 0 HA GLN B 4 3.706 15.294 -5.135 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.307 13.637 -3.868 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.218 12.376 -4.411 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.689 13.071 -6.814 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.864 14.224 -6.214 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.518 11.058 -7.303 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.959 10.345 -6.571 1.00 0.00 H new ATOM 382 N HIS B 5 2.280 13.413 -6.587 1.00 0.00 N ATOM 383 CA HIS B 5 1.149 12.909 -7.417 1.00 0.00 C ATOM 384 C HIS B 5 1.306 11.377 -7.553 1.00 0.00 C ATOM 385 O HIS B 5 1.600 10.864 -8.616 1.00 0.00 O ATOM 386 CB HIS B 5 1.224 13.609 -8.786 1.00 0.00 C ATOM 387 CG HIS B 5 1.246 15.129 -8.581 1.00 0.00 C ATOM 388 ND1 HIS B 5 0.262 15.838 -8.140 1.00 0.00 N ATOM 389 CD2 HIS B 5 2.261 16.049 -8.796 1.00 0.00 C ATOM 390 CE1 HIS B 5 0.613 17.083 -8.080 1.00 0.00 C ATOM 391 NE2 HIS B 5 1.848 17.260 -8.477 1.00 0.00 N ATOM 0 H HIS B 5 3.184 13.360 -7.056 1.00 0.00 H new ATOM 0 HA HIS B 5 0.179 13.121 -6.968 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.118 13.290 -9.321 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.368 13.326 -9.399 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.245 15.809 -9.170 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.035 17.879 -7.743 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.371 18.134 -8.528 1.00 0.00 H new ATOM 399 N LEU B 6 1.105 10.703 -6.451 1.00 0.00 N ATOM 400 CA LEU B 6 1.217 9.205 -6.405 1.00 0.00 C ATOM 401 C LEU B 6 -0.188 8.572 -6.326 1.00 0.00 C ATOM 402 O LEU B 6 -0.649 8.226 -5.256 1.00 0.00 O ATOM 403 CB LEU B 6 2.054 8.799 -5.165 1.00 0.00 C ATOM 404 CG LEU B 6 3.521 9.303 -5.218 1.00 0.00 C ATOM 405 CD1 LEU B 6 4.218 8.830 -3.922 1.00 0.00 C ATOM 406 CD2 LEU B 6 4.262 8.689 -6.428 1.00 0.00 C ATOM 0 H LEU B 6 0.862 11.133 -5.559 1.00 0.00 H new ATOM 0 HA LEU B 6 1.708 8.847 -7.310 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.575 9.192 -4.268 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.054 7.713 -5.076 1.00 0.00 H new ATOM 0 HG LEU B 6 3.537 10.389 -5.313 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.255 9.166 -3.923 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.702 9.248 -3.058 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.190 7.742 -3.870 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.289 9.054 -6.449 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.264 7.603 -6.340 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.756 8.977 -7.349 1.00 0.00 H new ATOM 418 N CYS B 7 -0.830 8.421 -7.464 1.00 0.00 N ATOM 419 CA CYS B 7 -2.205 7.823 -7.466 1.00 0.00 C ATOM 420 C CYS B 7 -2.249 6.294 -7.705 1.00 0.00 C ATOM 421 O CYS B 7 -2.745 5.617 -6.829 1.00 0.00 O ATOM 422 CB CYS B 7 -3.079 8.567 -8.539 1.00 0.00 C ATOM 423 SG CYS B 7 -4.522 7.680 -9.184 1.00 0.00 S ATOM 0 H CYS B 7 -0.466 8.683 -8.380 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.604 7.962 -6.461 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.425 9.505 -8.103 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.436 8.824 -9.380 1.00 0.00 H new ATOM 428 N GLY B 8 -1.770 5.763 -8.817 1.00 0.00 N ATOM 429 CA GLY B 8 -1.821 4.279 -9.025 1.00 0.00 C ATOM 430 C GLY B 8 -0.538 3.710 -9.683 1.00 0.00 C ATOM 431 O GLY B 8 0.091 2.874 -9.068 1.00 0.00 O ATOM 0 H GLY B 8 -1.350 6.293 -9.580 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.976 3.789 -8.064 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.680 4.036 -9.650 1.00 0.00 H new ATOM 435 N SER B 9 -0.162 4.132 -10.878 1.00 0.00 N ATOM 436 CA SER B 9 1.076 3.608 -11.560 1.00 0.00 C ATOM 437 C SER B 9 2.313 3.354 -10.691 1.00 0.00 C ATOM 438 O SER B 9 3.070 2.437 -10.931 1.00 0.00 O ATOM 439 CB SER B 9 1.468 4.586 -12.707 1.00 0.00 C ATOM 440 OG SER B 9 0.357 4.520 -13.587 1.00 0.00 O ATOM 0 H SER B 9 -0.672 4.831 -11.418 1.00 0.00 H new ATOM 0 HA SER B 9 0.785 2.616 -11.906 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.627 5.598 -12.336 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.390 4.279 -13.200 1.00 0.00 H new ATOM 0 HG SER B 9 0.510 5.112 -14.352 1.00 0.00 H new ATOM 446 N HIS B 10 2.472 4.169 -9.691 1.00 0.00 N ATOM 447 CA HIS B 10 3.627 4.072 -8.766 1.00 0.00 C ATOM 448 C HIS B 10 3.277 3.151 -7.593 1.00 0.00 C ATOM 449 O HIS B 10 4.129 2.414 -7.141 1.00 0.00 O ATOM 450 CB HIS B 10 3.975 5.527 -8.319 1.00 0.00 C ATOM 451 CG HIS B 10 4.595 6.297 -9.502 1.00 0.00 C ATOM 452 ND1 HIS B 10 5.500 5.853 -10.316 1.00 0.00 N ATOM 453 CD2 HIS B 10 4.349 7.582 -9.945 1.00 0.00 C ATOM 454 CE1 HIS B 10 5.799 6.767 -11.183 1.00 0.00 C ATOM 455 NE2 HIS B 10 5.106 7.859 -10.989 1.00 0.00 N ATOM 0 H HIS B 10 1.824 4.925 -9.470 1.00 0.00 H new ATOM 0 HA HIS B 10 4.502 3.630 -9.243 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.076 6.036 -7.972 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.672 5.504 -7.481 1.00 0.00 H new ATOM 0 HD1 HIS B 10 5.915 4.922 -10.279 1.00 0.00 H new ATOM 0 HD2 HIS B 10 3.638 8.263 -9.500 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.530 6.643 -11.969 1.00 0.00 H new ATOM 463 N LEU B 11 2.051 3.183 -7.124 1.00 0.00 N ATOM 464 CA LEU B 11 1.671 2.295 -5.986 1.00 0.00 C ATOM 465 C LEU B 11 1.815 0.863 -6.501 1.00 0.00 C ATOM 466 O LEU B 11 2.188 -0.030 -5.773 1.00 0.00 O ATOM 467 CB LEU B 11 0.205 2.600 -5.547 1.00 0.00 C ATOM 468 CG LEU B 11 0.181 3.811 -4.573 1.00 0.00 C ATOM 469 CD1 LEU B 11 0.736 5.074 -5.236 1.00 0.00 C ATOM 470 CD2 LEU B 11 -1.267 4.084 -4.144 1.00 0.00 C ATOM 0 H LEU B 11 1.305 3.781 -7.479 1.00 0.00 H new ATOM 0 HA LEU B 11 2.303 2.452 -5.111 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.408 2.815 -6.422 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.227 1.725 -5.062 1.00 0.00 H new ATOM 0 HG LEU B 11 0.804 3.564 -3.713 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.704 5.901 -4.527 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.767 4.900 -5.545 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.133 5.322 -6.109 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.290 4.933 -3.460 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.871 4.310 -5.023 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.670 3.204 -3.643 1.00 0.00 H new ATOM 482 N VAL B 12 1.517 0.689 -7.760 1.00 0.00 N ATOM 483 CA VAL B 12 1.608 -0.632 -8.410 1.00 0.00 C ATOM 484 C VAL B 12 3.085 -0.997 -8.555 1.00 0.00 C ATOM 485 O VAL B 12 3.416 -2.121 -8.235 1.00 0.00 O ATOM 486 CB VAL B 12 0.830 -0.500 -9.765 1.00 0.00 C ATOM 487 CG1 VAL B 12 1.299 -1.502 -10.837 1.00 0.00 C ATOM 488 CG2 VAL B 12 -0.672 -0.745 -9.455 1.00 0.00 C ATOM 0 H VAL B 12 1.205 1.439 -8.377 1.00 0.00 H new ATOM 0 HA VAL B 12 1.159 -1.446 -7.841 1.00 0.00 H new ATOM 0 HB VAL B 12 1.015 0.493 -10.174 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.720 -1.357 -11.749 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.356 -1.340 -11.049 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.153 -2.519 -10.473 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.252 -0.662 -10.374 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.799 -1.743 -9.035 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.021 -0.002 -8.738 1.00 0.00 H new ATOM 498 N GLU B 13 3.947 -0.106 -9.005 1.00 0.00 N ATOM 499 CA GLU B 13 5.390 -0.567 -9.110 1.00 0.00 C ATOM 500 C GLU B 13 6.019 -0.876 -7.736 1.00 0.00 C ATOM 501 O GLU B 13 6.886 -1.723 -7.641 1.00 0.00 O ATOM 502 CB GLU B 13 6.323 0.489 -9.765 1.00 0.00 C ATOM 503 CG GLU B 13 5.856 0.845 -11.176 1.00 0.00 C ATOM 504 CD GLU B 13 6.630 2.084 -11.672 1.00 0.00 C ATOM 505 OE1 GLU B 13 6.460 3.117 -11.039 1.00 0.00 O ATOM 506 OE2 GLU B 13 7.347 1.944 -12.649 1.00 0.00 O ATOM 0 H GLU B 13 3.744 0.853 -9.287 1.00 0.00 H new ATOM 0 HA GLU B 13 5.324 -1.463 -9.727 1.00 0.00 H new ATOM 0 HB2 GLU B 13 6.346 1.388 -9.150 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.342 0.103 -9.804 1.00 0.00 H new ATOM 0 HG2 GLU B 13 6.023 0.004 -11.849 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.785 1.047 -11.177 1.00 0.00 H new ATOM 513 N ALA B 14 5.557 -0.190 -6.721 1.00 0.00 N ATOM 514 CA ALA B 14 6.092 -0.381 -5.340 1.00 0.00 C ATOM 515 C ALA B 14 5.477 -1.508 -4.492 1.00 0.00 C ATOM 516 O ALA B 14 6.222 -2.207 -3.831 1.00 0.00 O ATOM 517 CB ALA B 14 5.929 0.959 -4.629 1.00 0.00 C ATOM 0 H ALA B 14 4.817 0.508 -6.794 1.00 0.00 H new ATOM 0 HA ALA B 14 7.126 -0.708 -5.450 1.00 0.00 H new ATOM 0 HB1 ALA B 14 6.306 0.878 -3.609 1.00 0.00 H new ATOM 0 HB2 ALA B 14 6.491 1.725 -5.164 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.874 1.232 -4.605 1.00 0.00 H new ATOM 523 N LEU B 15 4.180 -1.692 -4.508 1.00 0.00 N ATOM 524 CA LEU B 15 3.605 -2.788 -3.670 1.00 0.00 C ATOM 525 C LEU B 15 3.808 -4.113 -4.405 1.00 0.00 C ATOM 526 O LEU B 15 3.729 -5.161 -3.793 1.00 0.00 O ATOM 527 CB LEU B 15 2.082 -2.440 -3.392 1.00 0.00 C ATOM 528 CG LEU B 15 1.074 -2.689 -4.546 1.00 0.00 C ATOM 529 CD1 LEU B 15 0.553 -4.139 -4.441 1.00 0.00 C ATOM 530 CD2 LEU B 15 -0.141 -1.727 -4.425 1.00 0.00 C ATOM 0 H LEU B 15 3.510 -1.147 -5.050 1.00 0.00 H new ATOM 0 HA LEU B 15 4.099 -2.884 -2.703 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.756 -3.019 -2.528 1.00 0.00 H new ATOM 0 HB3 LEU B 15 2.022 -1.388 -3.112 1.00 0.00 H new ATOM 0 HG LEU B 15 1.577 -2.518 -5.498 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.157 -4.330 -5.246 1.00 0.00 H new ATOM 0 HD12 LEU B 15 1.389 -4.833 -4.523 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.058 -4.279 -3.480 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.837 -1.916 -5.242 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.645 -1.895 -3.473 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.206 -0.695 -4.475 1.00 0.00 H new ATOM 542 N TYR B 16 4.077 -4.034 -5.691 1.00 0.00 N ATOM 543 CA TYR B 16 4.300 -5.290 -6.472 1.00 0.00 C ATOM 544 C TYR B 16 5.800 -5.678 -6.336 1.00 0.00 C ATOM 545 O TYR B 16 6.119 -6.853 -6.363 1.00 0.00 O ATOM 546 CB TYR B 16 4.004 -5.134 -8.023 1.00 0.00 C ATOM 547 CG TYR B 16 2.542 -4.857 -8.452 1.00 0.00 C ATOM 548 CD1 TYR B 16 1.594 -4.316 -7.612 1.00 0.00 C ATOM 549 CD2 TYR B 16 2.159 -5.156 -9.749 1.00 0.00 C ATOM 550 CE1 TYR B 16 0.301 -4.069 -8.046 1.00 0.00 C ATOM 551 CE2 TYR B 16 0.873 -4.915 -10.191 1.00 0.00 C ATOM 552 CZ TYR B 16 -0.069 -4.369 -9.341 1.00 0.00 C ATOM 553 OH TYR B 16 -1.354 -4.122 -9.781 1.00 0.00 O ATOM 0 H TYR B 16 4.150 -3.167 -6.223 1.00 0.00 H new ATOM 0 HA TYR B 16 3.616 -6.039 -6.072 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.625 -4.322 -8.403 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.333 -6.046 -8.521 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.864 -4.079 -6.593 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.880 -5.586 -10.428 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.421 -3.639 -7.367 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.602 -5.155 -11.208 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.437 -4.394 -10.719 1.00 0.00 H new ATOM 563 N LEU B 17 6.675 -4.703 -6.183 1.00 0.00 N ATOM 564 CA LEU B 17 8.145 -4.987 -6.045 1.00 0.00 C ATOM 565 C LEU B 17 8.467 -5.437 -4.605 1.00 0.00 C ATOM 566 O LEU B 17 9.509 -6.027 -4.391 1.00 0.00 O ATOM 567 CB LEU B 17 8.905 -3.684 -6.445 1.00 0.00 C ATOM 568 CG LEU B 17 10.464 -3.711 -6.254 1.00 0.00 C ATOM 569 CD1 LEU B 17 11.148 -4.766 -7.152 1.00 0.00 C ATOM 570 CD2 LEU B 17 11.005 -2.329 -6.670 1.00 0.00 C ATOM 0 H LEU B 17 6.429 -3.714 -6.148 1.00 0.00 H new ATOM 0 HA LEU B 17 8.459 -5.802 -6.697 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.691 -3.469 -7.492 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.501 -2.857 -5.860 1.00 0.00 H new ATOM 0 HG LEU B 17 10.677 -3.958 -5.214 1.00 0.00 H new ATOM 0 HD11 LEU B 17 12.225 -4.745 -6.983 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.762 -5.756 -6.909 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.941 -4.542 -8.199 1.00 0.00 H new ATOM 0 HD21 LEU B 17 12.088 -2.311 -6.550 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.752 -2.138 -7.713 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.558 -1.559 -6.042 1.00 0.00 H new ATOM 582 N VAL B 18 7.584 -5.163 -3.663 1.00 0.00 N ATOM 583 CA VAL B 18 7.841 -5.583 -2.237 1.00 0.00 C ATOM 584 C VAL B 18 7.064 -6.893 -2.003 1.00 0.00 C ATOM 585 O VAL B 18 7.668 -7.946 -1.918 1.00 0.00 O ATOM 586 CB VAL B 18 7.325 -4.497 -1.208 1.00 0.00 C ATOM 587 CG1 VAL B 18 7.551 -5.016 0.241 1.00 0.00 C ATOM 588 CG2 VAL B 18 8.121 -3.178 -1.381 1.00 0.00 C ATOM 0 H VAL B 18 6.704 -4.671 -3.817 1.00 0.00 H new ATOM 0 HA VAL B 18 8.913 -5.706 -2.084 1.00 0.00 H new ATOM 0 HB VAL B 18 6.266 -4.315 -1.390 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.197 -4.271 0.954 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.001 -5.946 0.384 1.00 0.00 H new ATOM 0 HG13 VAL B 18 8.614 -5.195 0.402 1.00 0.00 H new ATOM 0 HG21 VAL B 18 7.758 -2.438 -0.668 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.180 -3.366 -1.202 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.986 -2.802 -2.395 1.00 0.00 H new ATOM 598 N CYS B 19 5.756 -6.795 -1.902 1.00 0.00 N ATOM 599 CA CYS B 19 4.922 -8.009 -1.671 1.00 0.00 C ATOM 600 C CYS B 19 3.483 -7.964 -2.274 1.00 0.00 C ATOM 601 O CYS B 19 3.138 -8.912 -2.958 1.00 0.00 O ATOM 602 CB CYS B 19 4.929 -8.245 -0.131 1.00 0.00 C ATOM 603 SG CYS B 19 6.543 -8.500 0.650 1.00 0.00 S ATOM 0 H CYS B 19 5.234 -5.921 -1.971 1.00 0.00 H new ATOM 0 HA CYS B 19 5.357 -8.848 -2.214 1.00 0.00 H new ATOM 0 HB2 CYS B 19 4.453 -7.388 0.346 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.308 -9.115 0.082 1.00 0.00 H new ATOM 608 N GLY B 20 2.670 -6.940 -2.055 1.00 0.00 N ATOM 609 CA GLY B 20 1.288 -6.915 -2.638 1.00 0.00 C ATOM 610 C GLY B 20 0.286 -7.841 -1.909 1.00 0.00 C ATOM 611 O GLY B 20 -0.905 -7.607 -1.936 1.00 0.00 O ATOM 0 H GLY B 20 2.912 -6.123 -1.495 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.910 -5.893 -2.610 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.341 -7.207 -3.687 1.00 0.00 H new ATOM 615 N GLU B 21 0.859 -8.848 -1.295 1.00 0.00 N ATOM 616 CA GLU B 21 0.238 -9.957 -0.492 1.00 0.00 C ATOM 617 C GLU B 21 0.617 -11.162 -1.344 1.00 0.00 C ATOM 618 O GLU B 21 -0.200 -11.994 -1.680 1.00 0.00 O ATOM 619 CB GLU B 21 -1.327 -9.845 -0.370 1.00 0.00 C ATOM 620 CG GLU B 21 -1.694 -8.783 0.700 1.00 0.00 C ATOM 621 CD GLU B 21 -3.188 -8.442 0.619 1.00 0.00 C ATOM 622 OE1 GLU B 21 -3.982 -9.357 0.762 1.00 0.00 O ATOM 623 OE2 GLU B 21 -3.448 -7.269 0.417 1.00 0.00 O ATOM 0 H GLU B 21 1.873 -8.952 -1.328 1.00 0.00 H new ATOM 0 HA GLU B 21 0.577 -9.975 0.544 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -1.758 -9.569 -1.333 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -1.750 -10.812 -0.097 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -1.453 -9.160 1.694 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -1.099 -7.882 0.548 1.00 0.00 H new ATOM 630 N ARG B 22 1.901 -11.146 -1.641 1.00 0.00 N ATOM 631 CA ARG B 22 2.627 -12.169 -2.457 1.00 0.00 C ATOM 632 C ARG B 22 1.678 -13.134 -3.200 1.00 0.00 C ATOM 633 O ARG B 22 1.335 -14.202 -2.741 1.00 0.00 O ATOM 634 CB ARG B 22 3.579 -12.845 -1.439 1.00 0.00 C ATOM 635 CG ARG B 22 4.334 -14.033 -2.050 1.00 0.00 C ATOM 636 CD ARG B 22 5.459 -13.538 -2.982 1.00 0.00 C ATOM 637 NE ARG B 22 6.205 -14.747 -3.438 1.00 0.00 N ATOM 638 CZ ARG B 22 6.429 -14.961 -4.705 1.00 0.00 C ATOM 639 NH1 ARG B 22 5.435 -15.326 -5.464 1.00 0.00 N ATOM 640 NH2 ARG B 22 7.641 -14.807 -5.169 1.00 0.00 N ATOM 0 H ARG B 22 2.516 -10.399 -1.319 1.00 0.00 H new ATOM 0 HA ARG B 22 3.185 -11.735 -3.286 1.00 0.00 H new ATOM 0 HB2 ARG B 22 4.296 -12.111 -1.072 1.00 0.00 H new ATOM 0 HB3 ARG B 22 3.004 -13.186 -0.578 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.756 -14.650 -1.257 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.642 -14.663 -2.609 1.00 0.00 H new ATOM 0 HD2 ARG B 22 5.046 -12.995 -3.832 1.00 0.00 H new ATOM 0 HD3 ARG B 22 6.122 -12.850 -2.457 1.00 0.00 H new ATOM 0 HE ARG B 22 6.545 -15.417 -2.748 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.503 -15.439 -5.065 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.589 -15.498 -6.458 1.00 0.00 H new ATOM 0 HH21 ARG B 22 8.395 -14.524 -4.543 1.00 0.00 H new ATOM 0 HH22 ARG B 22 7.833 -14.970 -6.157 1.00 0.00 H new ATOM 654 N GLY B 23 1.293 -12.661 -4.359 1.00 0.00 N ATOM 655 CA GLY B 23 0.369 -13.395 -5.274 1.00 0.00 C ATOM 656 C GLY B 23 -0.777 -12.420 -5.653 1.00 0.00 C ATOM 657 O GLY B 23 -1.054 -12.302 -6.830 1.00 0.00 O ATOM 0 H GLY B 23 1.596 -11.757 -4.721 1.00 0.00 H new ATOM 0 HA2 GLY B 23 0.898 -13.731 -6.166 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -0.029 -14.284 -4.785 1.00 0.00 H new ATOM 661 N PHE B 24 -1.398 -11.767 -4.684 1.00 0.00 N ATOM 662 CA PHE B 24 -2.520 -10.791 -4.902 1.00 0.00 C ATOM 663 C PHE B 24 -2.933 -10.540 -6.399 1.00 0.00 C ATOM 664 O PHE B 24 -2.355 -9.666 -7.012 1.00 0.00 O ATOM 665 CB PHE B 24 -2.145 -9.419 -4.284 1.00 0.00 C ATOM 666 CG PHE B 24 -0.961 -8.736 -4.996 1.00 0.00 C ATOM 667 CD1 PHE B 24 0.294 -9.318 -5.052 1.00 0.00 C ATOM 668 CD2 PHE B 24 -1.175 -7.524 -5.617 1.00 0.00 C ATOM 669 CE1 PHE B 24 1.318 -8.699 -5.725 1.00 0.00 C ATOM 670 CE2 PHE B 24 -0.156 -6.909 -6.285 1.00 0.00 C ATOM 671 CZ PHE B 24 1.093 -7.491 -6.346 1.00 0.00 C ATOM 0 H PHE B 24 -1.154 -11.883 -3.700 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.378 -11.258 -4.419 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.013 -8.761 -4.323 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.897 -9.557 -3.232 1.00 0.00 H new ATOM 0 HD1 PHE B 24 0.469 -10.265 -4.563 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.150 -7.061 -5.575 1.00 0.00 H new ATOM 0 HE1 PHE B 24 2.295 -9.157 -5.767 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.329 -5.959 -6.770 1.00 0.00 H new ATOM 0 HZ PHE B 24 1.893 -7.000 -6.880 1.00 0.00 H new ATOM 681 N PHE B 25 -3.865 -11.234 -7.017 1.00 0.00 N ATOM 682 CA PHE B 25 -4.170 -10.908 -8.431 1.00 0.00 C ATOM 683 C PHE B 25 -5.416 -10.020 -8.390 1.00 0.00 C ATOM 684 O PHE B 25 -6.223 -10.097 -7.478 1.00 0.00 O ATOM 685 CB PHE B 25 -4.466 -12.228 -9.182 1.00 0.00 C ATOM 686 CG PHE B 25 -5.927 -12.648 -8.909 1.00 0.00 C ATOM 687 CD1 PHE B 25 -6.949 -12.075 -9.650 1.00 0.00 C ATOM 688 CD2 PHE B 25 -6.253 -13.576 -7.937 1.00 0.00 C ATOM 689 CE1 PHE B 25 -8.262 -12.412 -9.429 1.00 0.00 C ATOM 690 CE2 PHE B 25 -7.566 -13.919 -7.710 1.00 0.00 C ATOM 691 CZ PHE B 25 -8.571 -13.337 -8.454 1.00 0.00 C ATOM 0 H PHE B 25 -4.410 -11.992 -6.607 1.00 0.00 H new ATOM 0 HA PHE B 25 -3.349 -10.402 -8.939 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -4.306 -12.096 -10.252 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -3.782 -13.010 -8.852 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.709 -11.351 -10.414 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.471 -14.035 -7.351 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.047 -11.956 -10.014 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.810 -14.645 -6.948 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.601 -13.606 -8.273 1.00 0.00 H new