USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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= -0.437 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0.0642 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot -79:sc= 0.317 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.148 K(o=-0.15,f=-2.7!) USER MOD Single : A 18 ASN : amide:sc= -0.124 K(o=-0.12,f=-1.2!) USER MOD Single : A 19 TYR OH : rot 76:sc= 0.387 USER MOD Single : A 21 ASN : amide:sc= -4.01! C(o=-4!,f=-5.1!) USER MOD Single : B 4 GLN : amide:sc= -11.8! C(o=-12!,f=-24!) USER MOD Single : B 9 SER OG : rot 180:sc= -0.496 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.026 3.543 3.728 1.00 0.00 N ATOM 11 CA ILE A 2 -6.092 2.555 3.130 1.00 0.00 C ATOM 12 C ILE A 2 -5.225 3.266 2.103 1.00 0.00 C ATOM 13 O ILE A 2 -4.014 3.269 2.180 1.00 0.00 O ATOM 14 CB ILE A 2 -6.900 1.448 2.449 1.00 0.00 C ATOM 15 CG1 ILE A 2 -7.453 0.502 3.513 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.000 0.663 1.494 1.00 0.00 C ATOM 17 CD1 ILE A 2 -6.293 -0.095 4.308 1.00 0.00 C ATOM 0 HA ILE A 2 -5.461 2.115 3.902 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.721 1.893 1.887 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.127 1.040 4.179 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.034 -0.292 3.044 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.580 -0.124 1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.600 1.336 0.735 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.178 0.217 2.053 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.683 -0.771 5.069 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.636 -0.646 3.635 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.731 0.706 4.788 1.00 0.00 H new ATOM 29 N VAL A 3 -5.849 3.869 1.142 1.00 0.00 N ATOM 30 CA VAL A 3 -5.082 4.593 0.090 1.00 0.00 C ATOM 31 C VAL A 3 -4.901 6.054 0.500 1.00 0.00 C ATOM 32 O VAL A 3 -3.917 6.688 0.174 1.00 0.00 O ATOM 33 CB VAL A 3 -5.834 4.511 -1.247 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.930 5.578 -1.307 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.846 4.737 -2.391 1.00 0.00 C ATOM 0 H VAL A 3 -6.863 3.895 1.034 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.101 4.132 -0.025 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.294 3.527 -1.338 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.454 5.508 -2.260 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.636 5.420 -0.492 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.481 6.567 -1.212 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.373 4.680 -3.343 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.388 5.721 -2.288 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.071 3.971 -2.359 1.00 0.00 H new ATOM 45 N GLU A 4 -5.851 6.591 1.205 1.00 0.00 N ATOM 46 CA GLU A 4 -5.756 8.016 1.638 1.00 0.00 C ATOM 47 C GLU A 4 -4.563 8.202 2.574 1.00 0.00 C ATOM 48 O GLU A 4 -3.946 9.248 2.609 1.00 0.00 O ATOM 49 CB GLU A 4 -7.039 8.414 2.370 1.00 0.00 C ATOM 50 CG GLU A 4 -8.242 7.760 1.687 1.00 0.00 C ATOM 51 CD GLU A 4 -9.492 8.603 1.945 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.352 9.677 2.507 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.567 8.161 1.575 1.00 0.00 O ATOM 0 H GLU A 4 -6.696 6.105 1.504 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.623 8.645 0.758 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.986 8.103 3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.151 9.498 2.366 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.063 7.673 0.615 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.386 6.749 2.069 1.00 0.00 H new ATOM 60 N GLN A 5 -4.239 7.203 3.340 1.00 0.00 N ATOM 61 CA GLN A 5 -3.091 7.329 4.283 1.00 0.00 C ATOM 62 C GLN A 5 -1.782 7.006 3.559 1.00 0.00 C ATOM 63 O GLN A 5 -0.749 7.578 3.848 1.00 0.00 O ATOM 64 CB GLN A 5 -3.280 6.357 5.447 1.00 0.00 C ATOM 65 CG GLN A 5 -2.614 6.928 6.701 1.00 0.00 C ATOM 66 CD GLN A 5 -3.489 6.638 7.921 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.354 7.421 8.262 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.300 5.540 8.597 1.00 0.00 N ATOM 0 H GLN A 5 -4.718 6.303 3.356 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.049 8.351 4.660 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.342 6.193 5.629 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.845 5.388 5.200 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.627 6.485 6.835 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.469 8.003 6.591 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.574 4.883 8.310 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.878 5.337 9.413 1.00 0.00 H new ATOM 77 N CYS A 6 -1.806 6.092 2.629 1.00 0.00 N ATOM 78 CA CYS A 6 -0.548 5.743 1.910 1.00 0.00 C ATOM 79 C CYS A 6 -0.382 6.655 0.693 1.00 0.00 C ATOM 80 O CYS A 6 0.683 6.744 0.113 1.00 0.00 O ATOM 81 CB CYS A 6 -0.609 4.277 1.445 1.00 0.00 C ATOM 82 SG CYS A 6 0.627 3.233 2.290 1.00 0.00 S ATOM 0 H CYS A 6 -2.635 5.575 2.337 1.00 0.00 H new ATOM 0 HA CYS A 6 0.299 5.877 2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.607 3.880 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.445 4.232 0.368 1.00 0.00 H new ATOM 87 N CYS A 7 -1.422 7.335 0.301 1.00 0.00 N ATOM 88 CA CYS A 7 -1.318 8.238 -0.881 1.00 0.00 C ATOM 89 C CYS A 7 -1.012 9.662 -0.416 1.00 0.00 C ATOM 90 O CYS A 7 -0.452 10.445 -1.154 1.00 0.00 O ATOM 91 CB CYS A 7 -2.647 8.233 -1.639 1.00 0.00 C ATOM 92 SG CYS A 7 -2.641 9.553 -2.875 1.00 0.00 S ATOM 0 H CYS A 7 -2.339 7.306 0.746 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.518 7.888 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.798 7.268 -2.123 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.475 8.375 -0.944 1.00 0.00 H new ATOM 97 N THR A 8 -1.396 10.004 0.790 1.00 0.00 N ATOM 98 CA THR A 8 -1.144 11.394 1.298 1.00 0.00 C ATOM 99 C THR A 8 0.224 11.886 0.811 1.00 0.00 C ATOM 100 O THR A 8 0.353 12.394 -0.286 1.00 0.00 O ATOM 101 CB THR A 8 -1.193 11.432 2.841 1.00 0.00 C ATOM 102 OG1 THR A 8 -0.504 12.589 3.297 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.537 10.185 3.454 1.00 0.00 C ATOM 0 H THR A 8 -1.872 9.384 1.445 1.00 0.00 H new ATOM 0 HA THR A 8 -1.925 12.048 0.911 1.00 0.00 H new ATOM 0 HB THR A 8 -2.238 11.457 3.151 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.532 12.622 4.276 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.589 10.244 4.541 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.063 9.293 3.114 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.506 10.132 3.143 1.00 0.00 H new ATOM 111 N SER A 9 1.244 11.746 1.598 1.00 0.00 N ATOM 112 CA SER A 9 2.585 12.201 1.148 1.00 0.00 C ATOM 113 C SER A 9 3.265 11.055 0.391 1.00 0.00 C ATOM 114 O SER A 9 2.881 10.718 -0.711 1.00 0.00 O ATOM 115 CB SER A 9 3.421 12.610 2.362 1.00 0.00 C ATOM 116 OG SER A 9 3.213 11.674 3.412 1.00 0.00 O ATOM 0 H SER A 9 1.211 11.338 2.532 1.00 0.00 H new ATOM 0 HA SER A 9 2.489 13.063 0.488 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.477 12.646 2.095 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.141 13.611 2.691 1.00 0.00 H new ATOM 0 HG SER A 9 3.749 11.932 4.191 1.00 0.00 H new ATOM 122 N ILE A 10 4.263 10.443 0.969 1.00 0.00 N ATOM 123 CA ILE A 10 4.954 9.315 0.280 1.00 0.00 C ATOM 124 C ILE A 10 4.992 8.132 1.246 1.00 0.00 C ATOM 125 O ILE A 10 5.813 8.078 2.139 1.00 0.00 O ATOM 126 CB ILE A 10 6.389 9.720 -0.112 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.707 11.114 0.432 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.514 9.740 -1.639 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.831 12.134 -0.291 1.00 0.00 C ATOM 0 H ILE A 10 4.631 10.676 1.891 1.00 0.00 H new ATOM 0 HA ILE A 10 4.419 9.049 -0.632 1.00 0.00 H new ATOM 0 HB ILE A 10 7.089 8.998 0.310 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.523 11.152 1.506 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.761 11.347 0.281 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.528 10.026 -1.917 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.295 8.748 -2.035 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.808 10.460 -2.052 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.048 13.133 0.088 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.038 12.098 -1.361 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.781 11.900 -0.117 1.00 0.00 H new ATOM 141 N CYS A 11 4.088 7.202 1.093 1.00 0.00 N ATOM 142 CA CYS A 11 4.048 6.041 2.026 1.00 0.00 C ATOM 143 C CYS A 11 5.405 5.344 2.084 1.00 0.00 C ATOM 144 O CYS A 11 6.421 5.889 1.709 1.00 0.00 O ATOM 145 CB CYS A 11 2.984 5.032 1.574 1.00 0.00 C ATOM 146 SG CYS A 11 2.068 4.453 3.024 1.00 0.00 S ATOM 0 H CYS A 11 3.376 7.197 0.362 1.00 0.00 H new ATOM 0 HA CYS A 11 3.798 6.417 3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.304 5.496 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.455 4.191 1.065 1.00 0.00 H new ATOM 151 N SER A 12 5.418 4.135 2.564 1.00 0.00 N ATOM 152 CA SER A 12 6.693 3.375 2.665 1.00 0.00 C ATOM 153 C SER A 12 6.422 1.901 2.361 1.00 0.00 C ATOM 154 O SER A 12 5.590 1.274 2.975 1.00 0.00 O ATOM 155 CB SER A 12 7.258 3.506 4.078 1.00 0.00 C ATOM 156 OG SER A 12 8.490 4.214 4.031 1.00 0.00 O ATOM 0 H SER A 12 4.592 3.635 2.894 1.00 0.00 H new ATOM 0 HA SER A 12 7.414 3.773 1.951 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.549 4.031 4.718 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.410 2.518 4.514 1.00 0.00 H new ATOM 0 HG SER A 12 9.205 3.608 3.745 1.00 0.00 H new ATOM 162 N LEU A 13 7.118 1.345 1.415 1.00 0.00 N ATOM 163 CA LEU A 13 6.898 -0.088 1.069 1.00 0.00 C ATOM 164 C LEU A 13 6.780 -0.911 2.340 1.00 0.00 C ATOM 165 O LEU A 13 6.045 -1.876 2.411 1.00 0.00 O ATOM 166 CB LEU A 13 8.083 -0.589 0.244 1.00 0.00 C ATOM 167 CG LEU A 13 8.220 0.231 -1.045 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.864 0.813 -1.462 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.214 1.372 -0.827 1.00 0.00 C ATOM 0 H LEU A 13 7.832 1.820 0.863 1.00 0.00 H new ATOM 0 HA LEU A 13 5.978 -0.188 0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.999 -0.515 0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.945 -1.642 -0.000 1.00 0.00 H new ATOM 0 HG LEU A 13 8.580 -0.427 -1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.983 1.391 -2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.157 0.001 -1.634 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.487 1.461 -0.670 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.309 1.952 -1.745 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.857 2.018 -0.025 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.186 0.961 -0.556 1.00 0.00 H new ATOM 181 N TYR A 14 7.497 -0.528 3.344 1.00 0.00 N ATOM 182 CA TYR A 14 7.431 -1.278 4.631 1.00 0.00 C ATOM 183 C TYR A 14 6.068 -1.021 5.266 1.00 0.00 C ATOM 184 O TYR A 14 5.487 -1.884 5.897 1.00 0.00 O ATOM 185 CB TYR A 14 8.535 -0.828 5.606 1.00 0.00 C ATOM 186 CG TYR A 14 9.486 0.150 4.952 1.00 0.00 C ATOM 187 CD1 TYR A 14 10.412 -0.301 4.002 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.445 1.507 5.301 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.295 0.605 3.399 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.328 2.413 4.699 1.00 0.00 C ATOM 191 CZ TYR A 14 11.253 1.962 3.748 1.00 0.00 C ATOM 192 OH TYR A 14 12.123 2.856 3.155 1.00 0.00 O ATOM 0 H TYR A 14 8.130 0.272 3.338 1.00 0.00 H new ATOM 0 HA TYR A 14 7.577 -2.339 4.426 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.082 -0.365 6.483 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.090 -1.698 5.956 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.445 -1.347 3.734 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.732 1.854 6.034 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.008 0.258 2.666 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.296 3.459 4.968 1.00 0.00 H new ATOM 0 HH TYR A 14 11.960 3.755 3.509 1.00 0.00 H new ATOM 202 N GLN A 15 5.542 0.156 5.080 1.00 0.00 N ATOM 203 CA GLN A 15 4.209 0.475 5.654 1.00 0.00 C ATOM 204 C GLN A 15 3.149 -0.101 4.729 1.00 0.00 C ATOM 205 O GLN A 15 2.040 -0.401 5.130 1.00 0.00 O ATOM 206 CB GLN A 15 4.042 1.992 5.756 1.00 0.00 C ATOM 207 CG GLN A 15 4.999 2.540 6.818 1.00 0.00 C ATOM 208 CD GLN A 15 4.359 2.408 8.201 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.190 2.094 8.315 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.081 2.637 9.264 1.00 0.00 N ATOM 0 H GLN A 15 5.980 0.912 4.554 1.00 0.00 H new ATOM 0 HA GLN A 15 4.112 0.047 6.652 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.247 2.457 4.792 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.013 2.239 6.016 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.942 1.994 6.789 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.229 3.585 6.611 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.062 2.900 9.167 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.665 2.553 10.191 1.00 0.00 H new ATOM 219 N LEU A 16 3.499 -0.273 3.490 1.00 0.00 N ATOM 220 CA LEU A 16 2.540 -0.846 2.519 1.00 0.00 C ATOM 221 C LEU A 16 2.419 -2.346 2.778 1.00 0.00 C ATOM 222 O LEU A 16 1.448 -2.972 2.409 1.00 0.00 O ATOM 223 CB LEU A 16 3.053 -0.606 1.100 1.00 0.00 C ATOM 224 CG LEU A 16 1.920 -0.851 0.100 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.786 0.142 0.355 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.439 -0.664 -1.325 1.00 0.00 C ATOM 0 H LEU A 16 4.415 -0.039 3.107 1.00 0.00 H new ATOM 0 HA LEU A 16 1.564 -0.373 2.630 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.423 0.415 1.003 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.890 -1.271 0.887 1.00 0.00 H new ATOM 0 HG LEU A 16 1.551 -1.869 0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.019 -0.034 -0.358 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.408 0.010 1.369 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.159 1.159 0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.629 -0.839 -2.033 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.813 0.353 -1.446 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.246 -1.372 -1.514 1.00 0.00 H new ATOM 238 N GLU A 17 3.398 -2.929 3.420 1.00 0.00 N ATOM 239 CA GLU A 17 3.320 -4.389 3.702 1.00 0.00 C ATOM 240 C GLU A 17 2.055 -4.665 4.510 1.00 0.00 C ATOM 241 O GLU A 17 1.461 -5.722 4.420 1.00 0.00 O ATOM 242 CB GLU A 17 4.548 -4.829 4.502 1.00 0.00 C ATOM 243 CG GLU A 17 4.915 -6.264 4.119 1.00 0.00 C ATOM 244 CD GLU A 17 5.977 -6.797 5.083 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.619 -7.139 6.198 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.131 -6.855 4.689 1.00 0.00 O ATOM 0 H GLU A 17 4.239 -2.461 3.757 1.00 0.00 H new ATOM 0 HA GLU A 17 3.292 -4.945 2.765 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.386 -4.161 4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.341 -4.767 5.570 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.029 -6.898 4.152 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.290 -6.293 3.096 1.00 0.00 H new ATOM 253 N ASN A 18 1.638 -3.712 5.292 1.00 0.00 N ATOM 254 CA ASN A 18 0.409 -3.897 6.111 1.00 0.00 C ATOM 255 C ASN A 18 -0.828 -3.717 5.228 1.00 0.00 C ATOM 256 O ASN A 18 -1.948 -3.772 5.695 1.00 0.00 O ATOM 257 CB ASN A 18 0.386 -2.860 7.234 1.00 0.00 C ATOM 258 CG ASN A 18 -0.439 -3.394 8.406 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.349 -4.557 8.748 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.246 -2.587 9.038 1.00 0.00 N ATOM 0 H ASN A 18 2.097 -2.808 5.400 1.00 0.00 H new ATOM 0 HA ASN A 18 0.406 -4.900 6.539 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.402 -2.640 7.561 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.041 -1.925 6.871 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.802 -2.932 9.820 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.320 -1.611 8.750 1.00 0.00 H new ATOM 267 N TYR A 19 -0.636 -3.505 3.955 1.00 0.00 N ATOM 268 CA TYR A 19 -1.801 -3.326 3.046 1.00 0.00 C ATOM 269 C TYR A 19 -2.154 -4.669 2.420 1.00 0.00 C ATOM 270 O TYR A 19 -3.219 -4.847 1.863 1.00 0.00 O ATOM 271 CB TYR A 19 -1.440 -2.350 1.926 1.00 0.00 C ATOM 272 CG TYR A 19 -1.543 -0.921 2.432 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.188 -0.602 3.756 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.990 0.093 1.572 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.281 0.719 4.207 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.080 1.412 2.026 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.727 1.727 3.342 1.00 0.00 C ATOM 278 OH TYR A 19 -1.818 3.029 3.788 1.00 0.00 O ATOM 0 H TYR A 19 0.278 -3.448 3.506 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.644 -2.937 3.617 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.428 -2.548 1.572 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.109 -2.494 1.077 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.844 -1.377 4.424 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.266 -0.146 0.556 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.009 0.962 5.223 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.423 2.189 1.359 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.922 3.424 3.831 1.00 0.00 H new ATOM 288 N CYS A 20 -1.260 -5.612 2.491 1.00 0.00 N ATOM 289 CA CYS A 20 -1.541 -6.934 1.880 1.00 0.00 C ATOM 290 C CYS A 20 -2.075 -7.900 2.937 1.00 0.00 C ATOM 291 O CYS A 20 -1.545 -8.007 4.025 1.00 0.00 O ATOM 292 CB CYS A 20 -0.258 -7.489 1.263 1.00 0.00 C ATOM 293 SG CYS A 20 0.879 -7.993 2.574 1.00 0.00 S ATOM 0 H CYS A 20 -0.351 -5.524 2.944 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.296 -6.818 1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.490 -8.340 0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.210 -6.733 0.633 1.00 0.00 H new ATOM 298 N ASN A 21 -3.129 -8.602 2.622 1.00 0.00 N ATOM 299 CA ASN A 21 -3.714 -9.562 3.598 1.00 0.00 C ATOM 300 C ASN A 21 -3.005 -10.912 3.474 1.00 0.00 C ATOM 301 O ASN A 21 -2.996 -11.153 2.259 1.00 0.00 O ATOM 302 CB ASN A 21 -5.205 -9.741 3.303 1.00 0.00 C ATOM 303 CG ASN A 21 -5.374 -10.516 1.994 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.224 -11.721 1.965 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.685 -9.871 0.903 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.555 -11.575 4.432 1.00 0.00 O ATOM 0 H ASN A 21 -3.612 -8.551 1.725 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.586 -9.176 4.609 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.687 -10.277 4.121 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.692 -8.769 3.228 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.802 -10.379 0.026 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.811 -8.859 0.927 1.00 0.00 H new ATOM 366 N GLN B 4 7.667 7.194 -3.913 1.00 0.00 N ATOM 367 CA GLN B 4 6.573 6.782 -3.004 1.00 0.00 C ATOM 368 C GLN B 4 5.261 7.479 -3.363 1.00 0.00 C ATOM 369 O GLN B 4 5.041 7.860 -4.496 1.00 0.00 O ATOM 370 CB GLN B 4 6.984 7.008 -1.553 1.00 0.00 C ATOM 371 CG GLN B 4 7.172 5.646 -0.881 1.00 0.00 C ATOM 372 CD GLN B 4 5.810 4.986 -0.669 1.00 0.00 C ATOM 373 OE1 GLN B 4 4.783 5.607 -0.861 1.00 0.00 O ATOM 374 NE2 GLN B 4 5.756 3.740 -0.284 1.00 0.00 N ATOM 0 HA GLN B 4 6.392 5.714 -3.128 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.909 7.583 -1.507 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.222 7.586 -1.030 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.804 5.008 -1.499 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.681 5.768 0.075 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.617 3.218 -0.123 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.852 3.288 -0.144 1.00 0.00 H new ATOM 383 N ALA B 5 4.361 7.563 -2.423 1.00 0.00 N ATOM 384 CA ALA B 5 3.010 8.141 -2.692 1.00 0.00 C ATOM 385 C ALA B 5 2.187 6.967 -3.181 1.00 0.00 C ATOM 386 O ALA B 5 2.451 6.413 -4.229 1.00 0.00 O ATOM 387 CB ALA B 5 3.046 9.224 -3.764 1.00 0.00 C ATOM 0 H ALA B 5 4.505 7.251 -1.463 1.00 0.00 H new ATOM 0 HA ALA B 5 2.604 8.617 -1.799 1.00 0.00 H new ATOM 0 HB1 ALA B 5 2.040 9.612 -3.923 1.00 0.00 H new ATOM 0 HB2 ALA B 5 3.701 10.034 -3.441 1.00 0.00 H new ATOM 0 HB3 ALA B 5 3.423 8.802 -4.695 1.00 0.00 H new ATOM 393 N LEU B 6 1.269 6.510 -2.398 1.00 0.00 N ATOM 394 CA LEU B 6 0.542 5.289 -2.802 1.00 0.00 C ATOM 395 C LEU B 6 -0.940 5.532 -3.109 1.00 0.00 C ATOM 396 O LEU B 6 -1.806 5.288 -2.293 1.00 0.00 O ATOM 397 CB LEU B 6 0.689 4.297 -1.656 1.00 0.00 C ATOM 398 CG LEU B 6 1.899 3.380 -1.886 1.00 0.00 C ATOM 399 CD1 LEU B 6 1.459 2.186 -2.706 1.00 0.00 C ATOM 400 CD2 LEU B 6 3.015 4.115 -2.640 1.00 0.00 C ATOM 0 H LEU B 6 0.991 6.920 -1.507 1.00 0.00 H new ATOM 0 HA LEU B 6 0.968 4.913 -3.732 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.807 4.835 -0.715 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.217 3.697 -1.569 1.00 0.00 H new ATOM 0 HG LEU B 6 2.285 3.064 -0.917 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.311 1.527 -2.876 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.681 1.643 -2.169 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.068 2.527 -3.664 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.859 3.441 -2.789 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.642 4.448 -3.608 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.339 4.979 -2.059 1.00 0.00 H new ATOM 412 N CYS B 7 -1.236 5.961 -4.307 1.00 0.00 N ATOM 413 CA CYS B 7 -2.659 6.166 -4.705 1.00 0.00 C ATOM 414 C CYS B 7 -2.981 5.245 -5.889 1.00 0.00 C ATOM 415 O CYS B 7 -2.121 4.904 -6.678 1.00 0.00 O ATOM 416 CB CYS B 7 -2.907 7.614 -5.148 1.00 0.00 C ATOM 417 SG CYS B 7 -1.671 8.725 -4.436 1.00 0.00 S ATOM 0 H CYS B 7 -0.550 6.179 -5.030 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.290 5.943 -3.845 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.875 7.677 -6.236 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.904 7.927 -4.840 1.00 0.00 H new ATOM 422 N GLY B 8 -4.219 4.861 -6.031 1.00 0.00 N ATOM 423 CA GLY B 8 -4.611 3.989 -7.177 1.00 0.00 C ATOM 424 C GLY B 8 -3.846 2.659 -7.154 1.00 0.00 C ATOM 425 O GLY B 8 -3.458 2.162 -6.115 1.00 0.00 O ATOM 0 H GLY B 8 -4.980 5.114 -5.401 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.683 3.795 -7.139 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.414 4.508 -8.115 1.00 0.00 H new ATOM 429 N SER B 9 -3.653 2.078 -8.309 1.00 0.00 N ATOM 430 CA SER B 9 -2.943 0.767 -8.407 1.00 0.00 C ATOM 431 C SER B 9 -1.531 0.858 -7.824 1.00 0.00 C ATOM 432 O SER B 9 -0.961 -0.134 -7.415 1.00 0.00 O ATOM 433 CB SER B 9 -2.862 0.368 -9.880 1.00 0.00 C ATOM 434 OG SER B 9 -1.502 0.212 -10.264 1.00 0.00 O ATOM 0 H SER B 9 -3.962 2.462 -9.202 1.00 0.00 H new ATOM 0 HA SER B 9 -3.496 0.021 -7.836 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.405 -0.563 -10.044 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.339 1.128 -10.499 1.00 0.00 H new ATOM 0 HG SER B 9 -1.456 -0.045 -11.208 1.00 0.00 H new ATOM 440 N ASP B 10 -0.956 2.024 -7.789 1.00 0.00 N ATOM 441 CA ASP B 10 0.425 2.145 -7.227 1.00 0.00 C ATOM 442 C ASP B 10 0.519 1.285 -5.966 1.00 0.00 C ATOM 443 O ASP B 10 1.565 0.768 -5.628 1.00 0.00 O ATOM 444 CB ASP B 10 0.725 3.600 -6.885 1.00 0.00 C ATOM 445 CG ASP B 10 2.045 4.012 -7.536 1.00 0.00 C ATOM 446 OD1 ASP B 10 3.041 3.357 -7.273 1.00 0.00 O ATOM 447 OD2 ASP B 10 2.040 4.973 -8.287 1.00 0.00 O ATOM 0 H ASP B 10 -1.373 2.894 -8.120 1.00 0.00 H new ATOM 0 HA ASP B 10 1.153 1.804 -7.964 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.083 4.242 -7.237 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.785 3.726 -5.804 1.00 0.00 H new ATOM 452 N LEU B 11 -0.581 1.105 -5.289 1.00 0.00 N ATOM 453 CA LEU B 11 -0.580 0.252 -4.072 1.00 0.00 C ATOM 454 C LEU B 11 -0.458 -1.198 -4.499 1.00 0.00 C ATOM 455 O LEU B 11 0.444 -1.904 -4.102 1.00 0.00 O ATOM 456 CB LEU B 11 -1.888 0.447 -3.306 1.00 0.00 C ATOM 457 CG LEU B 11 -1.972 1.876 -2.776 1.00 0.00 C ATOM 458 CD1 LEU B 11 -3.414 2.373 -2.872 1.00 0.00 C ATOM 459 CD2 LEU B 11 -1.526 1.896 -1.314 1.00 0.00 C ATOM 0 H LEU B 11 -1.484 1.515 -5.529 1.00 0.00 H new ATOM 0 HA LEU B 11 0.255 0.526 -3.427 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.736 0.242 -3.959 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.944 -0.261 -2.479 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.325 2.524 -3.368 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.473 3.393 -2.493 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.737 2.353 -3.913 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -4.062 1.728 -2.278 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.584 2.914 -0.930 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.177 1.249 -0.726 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.499 1.539 -1.242 1.00 0.00 H new ATOM 471 N VAL B 12 -1.361 -1.641 -5.312 1.00 0.00 N ATOM 472 CA VAL B 12 -1.311 -3.047 -5.778 1.00 0.00 C ATOM 473 C VAL B 12 0.007 -3.298 -6.500 1.00 0.00 C ATOM 474 O VAL B 12 0.563 -4.367 -6.417 1.00 0.00 O ATOM 475 CB VAL B 12 -2.467 -3.311 -6.730 1.00 0.00 C ATOM 476 CG1 VAL B 12 -3.788 -3.045 -6.013 1.00 0.00 C ATOM 477 CG2 VAL B 12 -2.353 -2.404 -7.947 1.00 0.00 C ATOM 0 H VAL B 12 -2.137 -1.089 -5.678 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.389 -3.714 -4.919 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.434 -4.350 -7.056 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.617 -3.234 -6.695 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.872 -3.704 -5.149 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.820 -2.007 -5.682 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.184 -2.598 -8.625 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.381 -1.362 -7.628 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.412 -2.601 -8.461 1.00 0.00 H new ATOM 487 N GLU B 13 0.511 -2.322 -7.204 1.00 0.00 N ATOM 488 CA GLU B 13 1.802 -2.509 -7.926 1.00 0.00 C ATOM 489 C GLU B 13 2.937 -2.542 -6.906 1.00 0.00 C ATOM 490 O GLU B 13 3.859 -3.331 -7.005 1.00 0.00 O ATOM 491 CB GLU B 13 2.025 -1.342 -8.889 1.00 0.00 C ATOM 492 CG GLU B 13 1.290 -1.606 -10.201 1.00 0.00 C ATOM 493 CD GLU B 13 1.947 -0.799 -11.323 1.00 0.00 C ATOM 494 OE1 GLU B 13 2.094 0.400 -11.155 1.00 0.00 O ATOM 495 OE2 GLU B 13 2.293 -1.395 -12.330 1.00 0.00 O ATOM 0 H GLU B 13 0.084 -1.402 -7.311 1.00 0.00 H new ATOM 0 HA GLU B 13 1.777 -3.442 -8.489 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.667 -0.415 -8.441 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.091 -1.213 -9.078 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.318 -2.669 -10.439 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.240 -1.328 -10.105 1.00 0.00 H new ATOM 502 N ALA B 14 2.867 -1.705 -5.911 1.00 0.00 N ATOM 503 CA ALA B 14 3.939 -1.706 -4.876 1.00 0.00 C ATOM 504 C ALA B 14 3.679 -2.881 -3.952 1.00 0.00 C ATOM 505 O ALA B 14 4.583 -3.491 -3.419 1.00 0.00 O ATOM 506 CB ALA B 14 3.914 -0.402 -4.075 1.00 0.00 C ATOM 0 H ALA B 14 2.121 -1.025 -5.769 1.00 0.00 H new ATOM 0 HA ALA B 14 4.918 -1.790 -5.348 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.704 -0.421 -3.324 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.073 0.441 -4.747 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.947 -0.296 -3.582 1.00 0.00 H new ATOM 512 N LEU B 15 2.436 -3.217 -3.795 1.00 0.00 N ATOM 513 CA LEU B 15 2.076 -4.372 -2.946 1.00 0.00 C ATOM 514 C LEU B 15 2.387 -5.627 -3.746 1.00 0.00 C ATOM 515 O LEU B 15 2.929 -6.594 -3.252 1.00 0.00 O ATOM 516 CB LEU B 15 0.593 -4.315 -2.629 1.00 0.00 C ATOM 517 CG LEU B 15 0.359 -3.258 -1.569 1.00 0.00 C ATOM 518 CD1 LEU B 15 -0.856 -2.427 -1.965 1.00 0.00 C ATOM 519 CD2 LEU B 15 0.125 -3.941 -0.223 1.00 0.00 C ATOM 0 H LEU B 15 1.647 -2.734 -4.224 1.00 0.00 H new ATOM 0 HA LEU B 15 2.632 -4.365 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.024 -4.080 -3.528 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.245 -5.286 -2.277 1.00 0.00 H new ATOM 0 HG LEU B 15 1.227 -2.604 -1.484 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.035 -1.662 -1.210 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.673 -1.950 -2.928 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.730 -3.074 -2.041 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.044 -3.185 0.544 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.748 -4.590 -0.291 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.000 -4.536 0.040 1.00 0.00 H new ATOM 531 N TYR B 16 2.061 -5.583 -5.003 1.00 0.00 N ATOM 532 CA TYR B 16 2.343 -6.725 -5.902 1.00 0.00 C ATOM 533 C TYR B 16 3.796 -7.099 -5.768 1.00 0.00 C ATOM 534 O TYR B 16 4.200 -8.213 -6.037 1.00 0.00 O ATOM 535 CB TYR B 16 2.146 -6.279 -7.343 1.00 0.00 C ATOM 536 CG TYR B 16 0.884 -6.850 -7.902 1.00 0.00 C ATOM 537 CD1 TYR B 16 0.666 -8.229 -7.882 1.00 0.00 C ATOM 538 CD2 TYR B 16 -0.061 -5.990 -8.459 1.00 0.00 C ATOM 539 CE1 TYR B 16 -0.516 -8.754 -8.427 1.00 0.00 C ATOM 540 CE2 TYR B 16 -1.244 -6.507 -9.002 1.00 0.00 C ATOM 541 CZ TYR B 16 -1.472 -7.892 -8.989 1.00 0.00 C ATOM 542 OH TYR B 16 -2.635 -8.407 -9.526 1.00 0.00 O ATOM 0 H TYR B 16 1.603 -4.789 -5.451 1.00 0.00 H new ATOM 0 HA TYR B 16 1.686 -7.557 -5.646 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.112 -5.191 -7.391 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.995 -6.598 -7.947 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.404 -8.889 -7.449 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.119 -4.925 -8.472 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.690 -9.820 -8.414 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.979 -5.842 -9.430 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.188 -7.675 -9.872 1.00 0.00 H new ATOM 552 N LEU B 17 4.597 -6.152 -5.408 1.00 0.00 N ATOM 553 CA LEU B 17 6.037 -6.432 -5.321 1.00 0.00 C ATOM 554 C LEU B 17 6.415 -6.885 -3.915 1.00 0.00 C ATOM 555 O LEU B 17 7.379 -7.598 -3.721 1.00 0.00 O ATOM 556 CB LEU B 17 6.814 -5.170 -5.693 1.00 0.00 C ATOM 557 CG LEU B 17 7.570 -5.404 -7.001 1.00 0.00 C ATOM 558 CD1 LEU B 17 6.569 -5.550 -8.149 1.00 0.00 C ATOM 559 CD2 LEU B 17 8.493 -4.215 -7.275 1.00 0.00 C ATOM 0 H LEU B 17 4.317 -5.200 -5.171 1.00 0.00 H new ATOM 0 HA LEU B 17 6.287 -7.236 -6.013 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.130 -4.328 -5.801 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.513 -4.913 -4.897 1.00 0.00 H new ATOM 0 HG LEU B 17 8.165 -6.314 -6.921 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.107 -5.717 -9.082 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.911 -6.397 -7.953 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.974 -4.640 -8.231 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.033 -4.381 -8.207 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.899 -3.305 -7.356 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.206 -4.112 -6.457 1.00 0.00 H new ATOM 571 N VAL B 18 5.668 -6.479 -2.935 1.00 0.00 N ATOM 572 CA VAL B 18 5.996 -6.897 -1.542 1.00 0.00 C ATOM 573 C VAL B 18 5.179 -8.137 -1.170 1.00 0.00 C ATOM 574 O VAL B 18 5.715 -9.131 -0.724 1.00 0.00 O ATOM 575 CB VAL B 18 5.696 -5.754 -0.559 1.00 0.00 C ATOM 576 CG1 VAL B 18 6.705 -4.622 -0.763 1.00 0.00 C ATOM 577 CG2 VAL B 18 4.292 -5.214 -0.794 1.00 0.00 C ATOM 0 H VAL B 18 4.848 -5.879 -3.032 1.00 0.00 H new ATOM 0 HA VAL B 18 7.058 -7.136 -1.484 1.00 0.00 H new ATOM 0 HB VAL B 18 5.770 -6.139 0.458 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.490 -3.813 -0.065 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.713 -4.997 -0.585 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.632 -4.249 -1.785 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.091 -4.405 -0.092 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.213 -4.837 -1.814 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.565 -6.013 -0.645 1.00 0.00 H new ATOM 587 N CYS B 19 3.887 -8.095 -1.357 1.00 0.00 N ATOM 588 CA CYS B 19 3.052 -9.282 -1.020 1.00 0.00 C ATOM 589 C CYS B 19 2.546 -9.933 -2.303 1.00 0.00 C ATOM 590 O CYS B 19 1.451 -10.455 -2.352 1.00 0.00 O ATOM 591 CB CYS B 19 1.866 -8.866 -0.152 1.00 0.00 C ATOM 592 SG CYS B 19 2.342 -8.977 1.592 1.00 0.00 S ATOM 0 H CYS B 19 3.376 -7.293 -1.727 1.00 0.00 H new ATOM 0 HA CYS B 19 3.661 -9.996 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.561 -7.848 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.010 -9.511 -0.350 1.00 0.00 H new ATOM 597 N GLY B 20 3.320 -9.901 -3.345 1.00 0.00 N ATOM 598 CA GLY B 20 2.867 -10.517 -4.624 1.00 0.00 C ATOM 599 C GLY B 20 2.225 -11.877 -4.348 1.00 0.00 C ATOM 600 O GLY B 20 1.153 -12.177 -4.834 1.00 0.00 O ATOM 0 H GLY B 20 4.247 -9.476 -3.370 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.151 -9.861 -5.120 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.713 -10.635 -5.301 1.00 0.00 H new ATOM 604 N GLU B 21 2.870 -12.704 -3.574 1.00 0.00 N ATOM 605 CA GLU B 21 2.296 -14.046 -3.270 1.00 0.00 C ATOM 606 C GLU B 21 1.262 -13.924 -2.148 1.00 0.00 C ATOM 607 O GLU B 21 0.745 -14.908 -1.658 1.00 0.00 O ATOM 608 CB GLU B 21 3.417 -14.978 -2.815 1.00 0.00 C ATOM 609 CG GLU B 21 3.645 -16.066 -3.868 1.00 0.00 C ATOM 610 CD GLU B 21 4.962 -16.788 -3.579 1.00 0.00 C ATOM 611 OE1 GLU B 21 5.454 -16.660 -2.469 1.00 0.00 O ATOM 612 OE2 GLU B 21 5.459 -17.455 -4.472 1.00 0.00 O ATOM 0 H GLU B 21 3.771 -12.509 -3.138 1.00 0.00 H new ATOM 0 HA GLU B 21 1.817 -14.445 -4.164 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.335 -14.410 -2.661 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.159 -15.433 -1.859 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.818 -16.777 -3.857 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.672 -15.623 -4.864 1.00 0.00 H new ATOM 619 N ARG B 22 0.962 -12.727 -1.733 1.00 0.00 N ATOM 620 CA ARG B 22 -0.033 -12.549 -0.632 1.00 0.00 C ATOM 621 C ARG B 22 -1.166 -11.626 -1.088 1.00 0.00 C ATOM 622 O ARG B 22 -1.917 -11.113 -0.282 1.00 0.00 O ATOM 623 CB ARG B 22 0.645 -11.949 0.612 1.00 0.00 C ATOM 624 CG ARG B 22 2.167 -12.111 0.519 1.00 0.00 C ATOM 625 CD ARG B 22 2.544 -13.567 0.800 1.00 0.00 C ATOM 626 NE ARG B 22 3.788 -13.610 1.620 1.00 0.00 N ATOM 627 CZ ARG B 22 3.711 -13.602 2.924 1.00 0.00 C ATOM 628 NH1 ARG B 22 3.532 -14.719 3.573 1.00 0.00 N ATOM 629 NH2 ARG B 22 3.812 -12.476 3.576 1.00 0.00 N ATOM 0 H ARG B 22 1.359 -11.864 -2.105 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.443 -13.527 -0.379 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.390 -10.893 0.700 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.274 -12.443 1.510 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.514 -11.819 -0.472 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.658 -11.452 1.236 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.732 -14.069 1.326 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.695 -14.102 -0.138 1.00 0.00 H new ATOM 0 HE ARG B 22 4.699 -13.646 1.163 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.452 -15.598 3.062 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.472 -14.713 4.591 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.951 -11.603 3.067 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.752 -12.469 4.594 1.00 0.00 H new ATOM 643 N GLY B 23 -1.304 -11.415 -2.371 1.00 0.00 N ATOM 644 CA GLY B 23 -2.398 -10.527 -2.868 1.00 0.00 C ATOM 645 C GLY B 23 -2.508 -9.302 -1.959 1.00 0.00 C ATOM 646 O GLY B 23 -1.594 -8.985 -1.224 1.00 0.00 O ATOM 0 H GLY B 23 -0.709 -11.818 -3.095 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.193 -10.216 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.343 -11.069 -2.883 1.00 0.00 H new ATOM 650 N PHE B 24 -3.617 -8.609 -1.991 1.00 0.00 N ATOM 651 CA PHE B 24 -3.756 -7.413 -1.109 1.00 0.00 C ATOM 652 C PHE B 24 -5.217 -7.214 -0.710 1.00 0.00 C ATOM 653 O PHE B 24 -6.057 -8.066 -0.918 1.00 0.00 O ATOM 654 CB PHE B 24 -3.259 -6.143 -1.815 1.00 0.00 C ATOM 655 CG PHE B 24 -2.761 -6.463 -3.203 1.00 0.00 C ATOM 656 CD1 PHE B 24 -1.522 -7.094 -3.372 1.00 0.00 C ATOM 657 CD2 PHE B 24 -3.532 -6.120 -4.322 1.00 0.00 C ATOM 658 CE1 PHE B 24 -1.054 -7.385 -4.657 1.00 0.00 C ATOM 659 CE2 PHE B 24 -3.063 -6.411 -5.609 1.00 0.00 C ATOM 660 CZ PHE B 24 -1.824 -7.043 -5.776 1.00 0.00 C ATOM 0 H PHE B 24 -4.422 -8.816 -2.582 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.149 -7.588 -0.221 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.067 -5.413 -1.873 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.459 -5.687 -1.232 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.928 -7.356 -2.509 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.487 -5.632 -4.192 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.099 -7.873 -4.787 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.656 -6.148 -6.472 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.462 -7.267 -6.769 1.00 0.00 H new ATOM 670 N PHE B 25 -5.515 -6.086 -0.127 1.00 0.00 N ATOM 671 CA PHE B 25 -6.911 -5.811 0.305 1.00 0.00 C ATOM 672 C PHE B 25 -7.214 -4.321 0.111 1.00 0.00 C ATOM 673 O PHE B 25 -8.016 -3.738 0.812 1.00 0.00 O ATOM 674 CB PHE B 25 -7.049 -6.180 1.783 1.00 0.00 C ATOM 675 CG PHE B 25 -8.406 -5.762 2.289 1.00 0.00 C ATOM 676 CD1 PHE B 25 -9.560 -6.390 1.803 1.00 0.00 C ATOM 677 CD2 PHE B 25 -8.511 -4.744 3.245 1.00 0.00 C ATOM 678 CE1 PHE B 25 -10.821 -5.999 2.275 1.00 0.00 C ATOM 679 CE2 PHE B 25 -9.770 -4.353 3.717 1.00 0.00 C ATOM 680 CZ PHE B 25 -10.925 -4.980 3.232 1.00 0.00 C ATOM 0 H PHE B 25 -4.847 -5.340 0.069 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.612 -6.399 -0.287 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.917 -7.254 1.913 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.267 -5.690 2.364 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.478 -7.175 1.065 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.620 -4.260 3.618 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.712 -6.483 1.902 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.851 -3.568 4.455 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.896 -4.678 3.596 1.00 0.00 H new ATOM 690 N TYR B 26 -6.577 -3.698 -0.840 1.00 0.00 N ATOM 691 CA TYR B 26 -6.830 -2.250 -1.077 1.00 0.00 C ATOM 692 C TYR B 26 -8.132 -2.097 -1.874 1.00 0.00 C ATOM 693 O TYR B 26 -8.248 -2.566 -2.989 1.00 0.00 O ATOM 694 CB TYR B 26 -5.628 -1.649 -1.837 1.00 0.00 C ATOM 695 CG TYR B 26 -6.079 -0.801 -3.009 1.00 0.00 C ATOM 696 CD1 TYR B 26 -6.705 0.432 -2.783 1.00 0.00 C ATOM 697 CD2 TYR B 26 -5.871 -1.252 -4.318 1.00 0.00 C ATOM 698 CE1 TYR B 26 -7.123 1.214 -3.868 1.00 0.00 C ATOM 699 CE2 TYR B 26 -6.289 -0.471 -5.403 1.00 0.00 C ATOM 700 CZ TYR B 26 -6.915 0.762 -5.177 1.00 0.00 C ATOM 701 OH TYR B 26 -7.328 1.532 -6.245 1.00 0.00 O ATOM 0 H TYR B 26 -5.893 -4.128 -1.463 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.940 -1.715 -0.134 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.032 -1.042 -1.155 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.984 -2.452 -2.194 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.865 0.779 -1.773 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.388 -2.202 -4.491 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.605 2.165 -3.695 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.129 -0.819 -6.413 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.107 1.074 -7.083 1.00 0.00 H new ATOM 711 N THR B 27 -9.111 -1.447 -1.305 1.00 0.00 N ATOM 712 CA THR B 27 -10.402 -1.268 -2.026 1.00 0.00 C ATOM 713 C THR B 27 -10.823 0.202 -1.979 1.00 0.00 C ATOM 714 O THR B 27 -10.429 0.940 -1.099 1.00 0.00 O ATOM 715 CB THR B 27 -11.481 -2.122 -1.360 1.00 0.00 C ATOM 716 OG1 THR B 27 -11.177 -2.272 0.020 1.00 0.00 O ATOM 717 CG2 THR B 27 -11.533 -3.497 -2.028 1.00 0.00 C ATOM 0 H THR B 27 -9.072 -1.033 -0.374 1.00 0.00 H new ATOM 0 HA THR B 27 -10.277 -1.576 -3.064 1.00 0.00 H new ATOM 0 HB THR B 27 -12.450 -1.634 -1.468 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.868 -2.818 0.450 1.00 0.00 H new ATOM 0 HG21 THR B 27 -12.303 -4.104 -1.552 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.767 -3.379 -3.086 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.566 -3.989 -1.923 1.00 0.00 H new