USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 292 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 Single : A 5 GLN :FLIP amide:sc=-0.000871 F(o=-0.62,f=-0.00087) USER MOD Single : A 8 THR OG1 : rot -170:sc= -0.0321 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.112 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.311 K(o=-0.31,f=-2.4!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : B 5 HIS : no HE2:sc= -8.14! C(o=-8.1!,f=-8.8!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0279 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.339 6.384 -0.279 1.00 0.00 N ATOM 11 CA ILE A 2 -1.922 5.963 -0.452 1.00 0.00 C ATOM 12 C ILE A 2 -1.482 6.332 -1.864 1.00 0.00 C ATOM 13 O ILE A 2 -0.347 6.690 -2.107 1.00 0.00 O ATOM 14 CB ILE A 2 -1.809 4.451 -0.257 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.333 4.038 -0.291 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.570 3.745 -1.378 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.223 2.527 -0.499 1.00 0.00 C ATOM 0 HA ILE A 2 -1.288 6.462 0.281 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.235 4.170 0.706 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.183 4.564 -1.095 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.155 4.323 0.641 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.494 2.666 -1.246 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.619 4.041 -1.349 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.141 4.024 -2.341 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.828 2.239 -0.522 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.723 2.010 0.320 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.695 2.254 -1.443 1.00 0.00 H new ATOM 29 N VAL A 3 -2.389 6.254 -2.794 1.00 0.00 N ATOM 30 CA VAL A 3 -2.062 6.600 -4.202 1.00 0.00 C ATOM 31 C VAL A 3 -1.385 7.972 -4.249 1.00 0.00 C ATOM 32 O VAL A 3 -0.521 8.221 -5.066 1.00 0.00 O ATOM 33 CB VAL A 3 -3.357 6.651 -5.009 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.059 7.164 -6.415 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.965 5.248 -5.090 1.00 0.00 C ATOM 0 H VAL A 3 -3.354 5.962 -2.637 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.389 5.851 -4.619 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.064 7.322 -4.521 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.983 7.201 -6.992 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.629 8.164 -6.354 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.352 6.494 -6.904 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.890 5.285 -5.666 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.261 4.574 -5.577 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.178 4.885 -4.084 1.00 0.00 H new ATOM 45 N GLU A 4 -1.778 8.867 -3.383 1.00 0.00 N ATOM 46 CA GLU A 4 -1.165 10.225 -3.384 1.00 0.00 C ATOM 47 C GLU A 4 -0.016 10.273 -2.373 1.00 0.00 C ATOM 48 O GLU A 4 0.984 10.927 -2.587 1.00 0.00 O ATOM 49 CB GLU A 4 -2.223 11.261 -3.002 1.00 0.00 C ATOM 50 CG GLU A 4 -1.594 12.655 -2.984 1.00 0.00 C ATOM 51 CD GLU A 4 -2.218 13.515 -4.083 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.274 13.146 -4.572 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.631 14.531 -4.419 1.00 0.00 O ATOM 0 H GLU A 4 -2.497 8.716 -2.675 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.779 10.446 -4.379 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.048 11.233 -3.714 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.639 11.026 -2.022 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.749 13.122 -2.011 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.517 12.581 -3.134 1.00 0.00 H new ATOM 60 N GLN A 5 -0.157 9.591 -1.269 1.00 0.00 N ATOM 61 CA GLN A 5 0.924 9.603 -0.244 1.00 0.00 C ATOM 62 C GLN A 5 2.109 8.765 -0.730 1.00 0.00 C ATOM 63 O GLN A 5 3.254 9.138 -0.561 1.00 0.00 O ATOM 64 CB GLN A 5 0.389 9.016 1.065 1.00 0.00 C ATOM 65 CG GLN A 5 -0.066 10.149 1.986 1.00 0.00 C ATOM 66 CD GLN A 5 -0.533 9.565 3.321 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.162 8.613 3.880 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -1.540 9.980 3.858 1.00 0.00 N flip ATOM 0 H GLN A 5 -0.973 9.027 -1.033 1.00 0.00 H new ATOM 0 HA GLN A 5 1.253 10.629 -0.079 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.444 8.343 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.163 8.425 1.554 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.753 10.850 2.150 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.876 10.709 1.519 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.082 10.724 3.419 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.844 9.584 4.748 1.00 0.00 H new ATOM 77 N CYS A 6 1.849 7.636 -1.329 1.00 0.00 N ATOM 78 CA CYS A 6 2.967 6.782 -1.820 1.00 0.00 C ATOM 79 C CYS A 6 3.671 7.483 -2.980 1.00 0.00 C ATOM 80 O CYS A 6 4.855 7.313 -3.195 1.00 0.00 O ATOM 81 CB CYS A 6 2.418 5.438 -2.301 1.00 0.00 C ATOM 82 SG CYS A 6 2.789 4.156 -1.076 1.00 0.00 S ATOM 0 H CYS A 6 0.913 7.268 -1.500 1.00 0.00 H new ATOM 0 HA CYS A 6 3.674 6.615 -1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.341 5.508 -2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.861 5.176 -3.262 1.00 0.00 H new ATOM 87 N CYS A 7 2.953 8.269 -3.735 1.00 0.00 N ATOM 88 CA CYS A 7 3.588 8.975 -4.881 1.00 0.00 C ATOM 89 C CYS A 7 4.117 10.333 -4.413 1.00 0.00 C ATOM 90 O CYS A 7 5.249 10.690 -4.676 1.00 0.00 O ATOM 91 CB CYS A 7 2.557 9.180 -5.994 1.00 0.00 C ATOM 92 SG CYS A 7 3.413 9.414 -7.574 1.00 0.00 S ATOM 0 H CYS A 7 1.958 8.452 -3.608 1.00 0.00 H new ATOM 0 HA CYS A 7 4.415 8.376 -5.263 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.893 8.318 -6.052 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.935 10.047 -5.773 1.00 0.00 H new ATOM 97 N THR A 8 3.315 11.091 -3.716 1.00 0.00 N ATOM 98 CA THR A 8 3.789 12.418 -3.231 1.00 0.00 C ATOM 99 C THR A 8 4.757 12.202 -2.070 1.00 0.00 C ATOM 100 O THR A 8 5.565 13.053 -1.750 1.00 0.00 O ATOM 101 CB THR A 8 2.598 13.251 -2.755 1.00 0.00 C ATOM 102 OG1 THR A 8 1.717 13.482 -3.845 1.00 0.00 O ATOM 103 CG2 THR A 8 3.097 14.588 -2.207 1.00 0.00 C ATOM 0 H THR A 8 2.357 10.850 -3.462 1.00 0.00 H new ATOM 0 HA THR A 8 4.291 12.947 -4.041 1.00 0.00 H new ATOM 0 HB THR A 8 2.068 12.713 -1.969 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.041 14.142 -3.585 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.248 15.182 -1.868 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.772 14.409 -1.370 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.627 15.128 -2.992 1.00 0.00 H new ATOM 111 N SER A 9 4.684 11.062 -1.441 1.00 0.00 N ATOM 112 CA SER A 9 5.600 10.772 -0.303 1.00 0.00 C ATOM 113 C SER A 9 6.232 9.395 -0.510 1.00 0.00 C ATOM 114 O SER A 9 5.935 8.700 -1.461 1.00 0.00 O ATOM 115 CB SER A 9 4.814 10.783 1.008 1.00 0.00 C ATOM 116 OG SER A 9 5.326 11.803 1.855 1.00 0.00 O ATOM 0 H SER A 9 4.026 10.316 -1.667 1.00 0.00 H new ATOM 0 HA SER A 9 6.379 11.533 -0.257 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.756 10.956 0.810 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.891 9.813 1.500 1.00 0.00 H new ATOM 0 HG SER A 9 4.823 11.813 2.696 1.00 0.00 H new ATOM 122 N ILE A 10 7.106 8.997 0.371 1.00 0.00 N ATOM 123 CA ILE A 10 7.761 7.669 0.223 1.00 0.00 C ATOM 124 C ILE A 10 7.090 6.655 1.152 1.00 0.00 C ATOM 125 O ILE A 10 6.713 6.974 2.263 1.00 0.00 O ATOM 126 CB ILE A 10 9.238 7.793 0.592 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.966 8.597 -0.485 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.857 6.401 0.696 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.038 7.775 -1.773 1.00 0.00 C ATOM 0 H ILE A 10 7.395 9.535 1.188 1.00 0.00 H new ATOM 0 HA ILE A 10 7.665 7.331 -0.809 1.00 0.00 H new ATOM 0 HB ILE A 10 9.331 8.303 1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.443 9.536 -0.669 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.970 8.852 -0.147 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.911 6.490 0.959 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.338 5.829 1.465 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.764 5.889 -0.262 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.557 8.348 -2.542 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.579 6.848 -1.583 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.029 7.543 -2.113 1.00 0.00 H new ATOM 141 N CYS A 11 6.947 5.433 0.715 1.00 0.00 N ATOM 142 CA CYS A 11 6.311 4.402 1.588 1.00 0.00 C ATOM 143 C CYS A 11 7.167 3.136 1.580 1.00 0.00 C ATOM 144 O CYS A 11 7.346 2.500 0.559 1.00 0.00 O ATOM 145 CB CYS A 11 4.897 4.066 1.090 1.00 0.00 C ATOM 146 SG CYS A 11 4.759 4.384 -0.689 1.00 0.00 S ATOM 0 H CYS A 11 7.241 5.104 -0.205 1.00 0.00 H new ATOM 0 HA CYS A 11 6.238 4.797 2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.671 3.020 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.163 4.664 1.630 1.00 0.00 H new ATOM 151 N SER A 12 7.705 2.767 2.711 1.00 0.00 N ATOM 152 CA SER A 12 8.556 1.546 2.773 1.00 0.00 C ATOM 153 C SER A 12 7.672 0.303 2.884 1.00 0.00 C ATOM 154 O SER A 12 6.497 0.393 3.172 1.00 0.00 O ATOM 155 CB SER A 12 9.470 1.631 3.995 1.00 0.00 C ATOM 156 OG SER A 12 9.234 2.858 4.672 1.00 0.00 O ATOM 0 H SER A 12 7.591 3.260 3.596 1.00 0.00 H new ATOM 0 HA SER A 12 9.158 1.478 1.867 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.282 0.791 4.664 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.514 1.566 3.688 1.00 0.00 H new ATOM 0 HG SER A 12 9.817 2.916 5.458 1.00 0.00 H new ATOM 162 N LEU A 13 8.239 -0.852 2.639 1.00 0.00 N ATOM 163 CA LEU A 13 7.466 -2.127 2.709 1.00 0.00 C ATOM 164 C LEU A 13 6.357 -2.042 3.757 1.00 0.00 C ATOM 165 O LEU A 13 5.226 -2.402 3.503 1.00 0.00 O ATOM 166 CB LEU A 13 8.404 -3.277 3.066 1.00 0.00 C ATOM 167 CG LEU A 13 7.603 -4.575 3.163 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.802 -4.775 1.876 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.563 -5.751 3.352 1.00 0.00 C ATOM 0 H LEU A 13 9.221 -0.965 2.389 1.00 0.00 H new ATOM 0 HA LEU A 13 7.012 -2.302 1.734 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.183 -3.373 2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.903 -3.073 4.013 1.00 0.00 H new ATOM 0 HG LEU A 13 6.921 -4.520 4.012 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.230 -5.700 1.943 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.120 -3.936 1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.484 -4.831 1.028 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.994 -6.678 3.421 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.243 -5.806 2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.137 -5.608 4.267 1.00 0.00 H new ATOM 181 N TYR A 14 6.671 -1.577 4.931 1.00 0.00 N ATOM 182 CA TYR A 14 5.630 -1.477 5.989 1.00 0.00 C ATOM 183 C TYR A 14 4.343 -0.916 5.383 1.00 0.00 C ATOM 184 O TYR A 14 3.329 -1.586 5.325 1.00 0.00 O ATOM 185 CB TYR A 14 6.118 -0.549 7.106 1.00 0.00 C ATOM 186 CG TYR A 14 7.234 -1.215 7.879 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.190 -2.594 8.143 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.316 -0.451 8.335 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.229 -3.202 8.863 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.353 -1.061 9.054 1.00 0.00 C ATOM 191 CZ TYR A 14 9.309 -2.436 9.317 1.00 0.00 C ATOM 192 OH TYR A 14 10.330 -3.036 10.025 1.00 0.00 O ATOM 0 H TYR A 14 7.602 -1.262 5.204 1.00 0.00 H new ATOM 0 HA TYR A 14 5.437 -2.467 6.403 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.469 0.392 6.682 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.293 -0.308 7.777 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.357 -3.185 7.792 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.351 0.609 8.132 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.196 -4.262 9.067 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.186 -0.471 9.405 1.00 0.00 H new ATOM 0 HH TYR A 14 11.001 -2.363 10.265 1.00 0.00 H new ATOM 202 N GLN A 15 4.376 0.303 4.918 1.00 0.00 N ATOM 203 CA GLN A 15 3.156 0.899 4.311 1.00 0.00 C ATOM 204 C GLN A 15 2.594 -0.074 3.282 1.00 0.00 C ATOM 205 O GLN A 15 1.402 -0.295 3.203 1.00 0.00 O ATOM 206 CB GLN A 15 3.517 2.219 3.625 1.00 0.00 C ATOM 207 CG GLN A 15 3.125 3.391 4.529 1.00 0.00 C ATOM 208 CD GLN A 15 4.324 3.797 5.388 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.459 3.618 4.993 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.119 4.342 6.557 1.00 0.00 N ATOM 0 H GLN A 15 5.195 0.910 4.933 1.00 0.00 H new ATOM 0 HA GLN A 15 2.413 1.091 5.085 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.586 2.251 3.414 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.001 2.296 2.668 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.795 4.236 3.924 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.287 3.108 5.166 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.167 4.493 6.889 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.911 4.617 7.138 1.00 0.00 H new ATOM 219 N LEU A 16 3.448 -0.663 2.496 1.00 0.00 N ATOM 220 CA LEU A 16 2.968 -1.633 1.471 1.00 0.00 C ATOM 221 C LEU A 16 2.209 -2.763 2.162 1.00 0.00 C ATOM 222 O LEU A 16 1.053 -3.015 1.883 1.00 0.00 O ATOM 223 CB LEU A 16 4.157 -2.215 0.723 1.00 0.00 C ATOM 224 CG LEU A 16 4.724 -1.149 -0.204 1.00 0.00 C ATOM 225 CD1 LEU A 16 6.158 -0.837 0.195 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.703 -1.662 -1.640 1.00 0.00 C ATOM 0 H LEU A 16 4.457 -0.516 2.517 1.00 0.00 H new ATOM 0 HA LEU A 16 2.310 -1.121 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.920 -2.547 1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.850 -3.090 0.149 1.00 0.00 H new ATOM 0 HG LEU A 16 4.119 -0.245 -0.128 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.563 -0.074 -0.470 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.179 -0.472 1.222 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.762 -1.741 0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.109 -0.899 -2.305 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.308 -2.566 -1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.677 -1.888 -1.931 1.00 0.00 H new ATOM 238 N GLU A 17 2.857 -3.445 3.066 1.00 0.00 N ATOM 239 CA GLU A 17 2.187 -4.565 3.787 1.00 0.00 C ATOM 240 C GLU A 17 0.840 -4.100 4.346 1.00 0.00 C ATOM 241 O GLU A 17 -0.021 -4.899 4.657 1.00 0.00 O ATOM 242 CB GLU A 17 3.077 -5.029 4.941 1.00 0.00 C ATOM 243 CG GLU A 17 4.030 -6.119 4.447 1.00 0.00 C ATOM 244 CD GLU A 17 4.949 -6.552 5.592 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.693 -5.716 6.076 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.890 -7.712 5.966 1.00 0.00 O ATOM 0 H GLU A 17 3.825 -3.274 3.338 1.00 0.00 H new ATOM 0 HA GLU A 17 2.021 -5.387 3.091 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.645 -4.187 5.337 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.463 -5.411 5.757 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.462 -6.974 4.079 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.623 -5.747 3.612 1.00 0.00 H new ATOM 253 N ASN A 18 0.651 -2.817 4.489 1.00 0.00 N ATOM 254 CA ASN A 18 -0.638 -2.312 5.042 1.00 0.00 C ATOM 255 C ASN A 18 -1.688 -2.220 3.933 1.00 0.00 C ATOM 256 O ASN A 18 -2.799 -1.782 4.156 1.00 0.00 O ATOM 257 CB ASN A 18 -0.419 -0.929 5.660 1.00 0.00 C ATOM 258 CG ASN A 18 -0.947 -0.923 7.096 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.285 -1.393 8.000 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.120 -0.408 7.347 1.00 0.00 N ATOM 0 H ASN A 18 1.332 -2.097 4.247 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.993 -3.003 5.807 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.642 -0.678 5.650 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.932 -0.170 5.069 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.480 -0.400 8.301 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.676 -0.013 6.589 1.00 0.00 H new ATOM 267 N TYR A 19 -1.357 -2.634 2.741 1.00 0.00 N ATOM 268 CA TYR A 19 -2.354 -2.571 1.635 1.00 0.00 C ATOM 269 C TYR A 19 -2.398 -3.918 0.913 1.00 0.00 C ATOM 270 O TYR A 19 -2.350 -3.985 -0.299 1.00 0.00 O ATOM 271 CB TYR A 19 -1.965 -1.473 0.645 1.00 0.00 C ATOM 272 CG TYR A 19 -1.808 -0.161 1.377 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.940 0.558 1.785 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.529 0.335 1.649 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.789 1.776 2.465 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.376 1.551 2.328 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.505 2.271 2.737 1.00 0.00 C ATOM 278 OH TYR A 19 -1.355 3.468 3.406 1.00 0.00 O ATOM 0 H TYR A 19 -0.444 -3.011 2.486 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.337 -2.346 2.050 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.033 -1.735 0.144 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.727 -1.380 -0.128 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.928 0.175 1.576 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.342 -0.220 1.335 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.660 2.332 2.779 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.613 1.933 2.536 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.401 3.665 3.514 1.00 0.00 H new ATOM 288 N CYS A 20 -2.488 -4.993 1.648 1.00 0.00 N ATOM 289 CA CYS A 20 -2.538 -6.334 0.998 1.00 0.00 C ATOM 290 C CYS A 20 -2.982 -7.386 2.018 1.00 0.00 C ATOM 291 O CYS A 20 -2.887 -7.187 3.213 1.00 0.00 O ATOM 292 CB CYS A 20 -1.150 -6.691 0.459 1.00 0.00 C ATOM 293 SG CYS A 20 -1.183 -8.366 -0.231 1.00 0.00 S ATOM 0 H CYS A 20 -2.529 -5.001 2.667 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.252 -6.311 0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.851 -5.976 -0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.411 -6.630 1.258 1.00 0.00 H new ATOM 298 N ASN A 21 -3.470 -8.503 1.553 1.00 0.00 N ATOM 299 CA ASN A 21 -3.927 -9.569 2.492 1.00 0.00 C ATOM 300 C ASN A 21 -2.714 -10.201 3.180 1.00 0.00 C ATOM 301 O ASN A 21 -1.648 -9.612 3.115 1.00 0.00 O ATOM 302 CB ASN A 21 -4.685 -10.642 1.710 1.00 0.00 C ATOM 303 CG ASN A 21 -6.174 -10.577 2.059 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.559 -10.833 3.183 1.00 0.00 O ATOM 305 ND2 ASN A 21 -7.035 -10.244 1.136 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.874 -11.262 3.760 1.00 0.00 O ATOM 0 H ASN A 21 -3.573 -8.725 0.563 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.583 -9.133 3.245 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.545 -10.493 0.639 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.288 -11.629 1.949 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.029 -10.199 1.359 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.713 -10.029 0.192 1.00 0.00 H new ATOM 383 N HIS B 5 9.452 4.800 -4.121 1.00 0.00 N ATOM 384 CA HIS B 5 8.319 5.678 -4.527 1.00 0.00 C ATOM 385 C HIS B 5 7.306 4.834 -5.299 1.00 0.00 C ATOM 386 O HIS B 5 7.600 4.304 -6.353 1.00 0.00 O ATOM 387 CB HIS B 5 8.828 6.802 -5.433 1.00 0.00 C ATOM 388 CG HIS B 5 8.925 8.083 -4.652 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.873 8.540 -3.888 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.941 8.992 -4.536 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.273 9.697 -3.337 1.00 0.00 C ATOM 392 NE2 HIS B 5 9.531 10.012 -3.706 1.00 0.00 N ATOM 0 HA HIS B 5 7.857 6.115 -3.642 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.804 6.539 -5.840 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.154 6.932 -6.280 1.00 0.00 H new ATOM 0 HD1 HIS B 5 6.967 8.087 -3.765 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.906 8.921 -5.016 1.00 0.00 H new ATOM 0 HE1 HIS B 5 7.663 10.300 -2.680 1.00 0.00 H new ATOM 400 N LEU B 6 6.121 4.692 -4.781 1.00 0.00 N ATOM 401 CA LEU B 6 5.096 3.872 -5.481 1.00 0.00 C ATOM 402 C LEU B 6 4.119 4.794 -6.210 1.00 0.00 C ATOM 403 O LEU B 6 3.365 5.523 -5.597 1.00 0.00 O ATOM 404 CB LEU B 6 4.351 3.024 -4.452 1.00 0.00 C ATOM 405 CG LEU B 6 5.348 2.477 -3.429 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.664 1.425 -2.554 1.00 0.00 C ATOM 407 CD2 LEU B 6 6.527 1.837 -4.163 1.00 0.00 C ATOM 0 H LEU B 6 5.817 5.109 -3.901 1.00 0.00 H new ATOM 0 HA LEU B 6 5.574 3.218 -6.210 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.591 3.624 -3.951 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.833 2.203 -4.947 1.00 0.00 H new ATOM 0 HG LEU B 6 5.705 3.293 -2.800 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.377 1.037 -1.826 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.822 1.878 -2.031 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.305 0.608 -3.180 1.00 0.00 H new ATOM 0 HD21 LEU B 6 7.239 1.446 -3.436 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.166 1.023 -4.791 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.018 2.585 -4.786 1.00 0.00 H new ATOM 419 N CYS B 7 4.131 4.778 -7.515 1.00 0.00 N ATOM 420 CA CYS B 7 3.208 5.668 -8.270 1.00 0.00 C ATOM 421 C CYS B 7 2.451 4.878 -9.349 1.00 0.00 C ATOM 422 O CYS B 7 3.041 4.265 -10.217 1.00 0.00 O ATOM 423 CB CYS B 7 4.014 6.780 -8.942 1.00 0.00 C ATOM 424 SG CYS B 7 4.712 7.869 -7.675 1.00 0.00 S ATOM 0 H CYS B 7 4.737 4.190 -8.087 1.00 0.00 H new ATOM 0 HA CYS B 7 2.487 6.092 -7.571 1.00 0.00 H new ATOM 0 HB2 CYS B 7 4.812 6.350 -9.547 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.375 7.351 -9.616 1.00 0.00 H new ATOM 429 N GLY B 8 1.145 4.916 -9.306 1.00 0.00 N ATOM 430 CA GLY B 8 0.320 4.202 -10.329 1.00 0.00 C ATOM 431 C GLY B 8 0.947 2.856 -10.701 1.00 0.00 C ATOM 432 O GLY B 8 1.146 2.000 -9.867 1.00 0.00 O ATOM 0 H GLY B 8 0.608 5.417 -8.598 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.687 4.043 -9.942 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.225 4.821 -11.221 1.00 0.00 H new ATOM 436 N SER B 9 1.244 2.663 -11.959 1.00 0.00 N ATOM 437 CA SER B 9 1.845 1.371 -12.403 1.00 0.00 C ATOM 438 C SER B 9 2.885 0.911 -11.381 1.00 0.00 C ATOM 439 O SER B 9 2.751 -0.129 -10.767 1.00 0.00 O ATOM 440 CB SER B 9 2.515 1.564 -13.762 1.00 0.00 C ATOM 441 OG SER B 9 3.200 2.808 -13.774 1.00 0.00 O ATOM 0 H SER B 9 1.096 3.347 -12.701 1.00 0.00 H new ATOM 0 HA SER B 9 1.063 0.616 -12.486 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.213 0.749 -13.955 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.768 1.539 -14.556 1.00 0.00 H new ATOM 0 HG SER B 9 3.633 2.935 -14.644 1.00 0.00 H new ATOM 447 N ASP B 10 3.914 1.685 -11.186 1.00 0.00 N ATOM 448 CA ASP B 10 4.955 1.302 -10.195 1.00 0.00 C ATOM 449 C ASP B 10 4.266 0.860 -8.908 1.00 0.00 C ATOM 450 O ASP B 10 4.671 -0.083 -8.258 1.00 0.00 O ATOM 451 CB ASP B 10 5.833 2.517 -9.907 1.00 0.00 C ATOM 452 CG ASP B 10 6.492 2.989 -11.206 1.00 0.00 C ATOM 453 OD1 ASP B 10 7.031 2.152 -11.910 1.00 0.00 O ATOM 454 OD2 ASP B 10 6.443 4.178 -11.473 1.00 0.00 O ATOM 0 H ASP B 10 4.079 2.567 -11.671 1.00 0.00 H new ATOM 0 HA ASP B 10 5.568 0.489 -10.585 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.233 3.320 -9.479 1.00 0.00 H new ATOM 0 HB3 ASP B 10 6.596 2.262 -9.171 1.00 0.00 H new ATOM 459 N LEU B 11 3.217 1.541 -8.545 1.00 0.00 N ATOM 460 CA LEU B 11 2.476 1.181 -7.307 1.00 0.00 C ATOM 461 C LEU B 11 2.260 -0.330 -7.285 1.00 0.00 C ATOM 462 O LEU B 11 2.714 -1.022 -6.395 1.00 0.00 O ATOM 463 CB LEU B 11 1.126 1.901 -7.331 1.00 0.00 C ATOM 464 CG LEU B 11 0.469 2.005 -5.941 1.00 0.00 C ATOM 465 CD1 LEU B 11 1.495 1.938 -4.807 1.00 0.00 C ATOM 466 CD2 LEU B 11 -0.250 3.347 -5.862 1.00 0.00 C ATOM 0 H LEU B 11 2.839 2.338 -9.057 1.00 0.00 H new ATOM 0 HA LEU B 11 3.035 1.476 -6.419 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.263 2.903 -7.737 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.452 1.373 -8.006 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.214 1.164 -5.821 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.983 2.016 -3.848 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.031 0.990 -4.857 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.203 2.761 -4.908 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.726 3.448 -4.886 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.470 4.154 -6.000 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.009 3.400 -6.643 1.00 0.00 H new ATOM 478 N ALA B 12 1.579 -0.853 -8.269 1.00 0.00 N ATOM 479 CA ALA B 12 1.353 -2.320 -8.308 1.00 0.00 C ATOM 480 C ALA B 12 2.708 -3.015 -8.377 1.00 0.00 C ATOM 481 O ALA B 12 3.015 -3.863 -7.569 1.00 0.00 O ATOM 482 CB ALA B 12 0.532 -2.691 -9.546 1.00 0.00 C ATOM 0 H ALA B 12 1.172 -0.328 -9.043 1.00 0.00 H new ATOM 0 HA ALA B 12 0.809 -2.632 -7.416 1.00 0.00 H new ATOM 0 HB1 ALA B 12 0.371 -3.769 -9.566 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -0.431 -2.181 -9.510 1.00 0.00 H new ATOM 0 HB3 ALA B 12 1.070 -2.388 -10.444 1.00 0.00 H new ATOM 488 N GLU B 13 3.524 -2.654 -9.333 1.00 0.00 N ATOM 489 CA GLU B 13 4.863 -3.295 -9.446 1.00 0.00 C ATOM 490 C GLU B 13 5.476 -3.428 -8.055 1.00 0.00 C ATOM 491 O GLU B 13 6.199 -4.363 -7.770 1.00 0.00 O ATOM 492 CB GLU B 13 5.776 -2.442 -10.329 1.00 0.00 C ATOM 493 CG GLU B 13 6.946 -3.296 -10.816 1.00 0.00 C ATOM 494 CD GLU B 13 8.220 -2.450 -10.859 1.00 0.00 C ATOM 495 OE1 GLU B 13 8.789 -2.217 -9.805 1.00 0.00 O ATOM 496 OE2 GLU B 13 8.606 -2.051 -11.946 1.00 0.00 O ATOM 0 H GLU B 13 3.320 -1.945 -10.037 1.00 0.00 H new ATOM 0 HA GLU B 13 4.754 -4.282 -9.896 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.217 -2.051 -11.179 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.146 -1.584 -9.768 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.087 -4.149 -10.152 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.730 -3.695 -11.807 1.00 0.00 H new ATOM 503 N ALA B 14 5.186 -2.507 -7.177 1.00 0.00 N ATOM 504 CA ALA B 14 5.749 -2.600 -5.803 1.00 0.00 C ATOM 505 C ALA B 14 4.982 -3.666 -5.026 1.00 0.00 C ATOM 506 O ALA B 14 5.556 -4.613 -4.527 1.00 0.00 O ATOM 507 CB ALA B 14 5.611 -1.249 -5.099 1.00 0.00 C ATOM 0 H ALA B 14 4.587 -1.700 -7.351 1.00 0.00 H new ATOM 0 HA ALA B 14 6.804 -2.868 -5.853 1.00 0.00 H new ATOM 0 HB1 ALA B 14 6.024 -1.319 -4.093 1.00 0.00 H new ATOM 0 HB2 ALA B 14 6.153 -0.489 -5.661 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.558 -0.975 -5.041 1.00 0.00 H new ATOM 513 N LEU B 15 3.686 -3.535 -4.929 1.00 0.00 N ATOM 514 CA LEU B 15 2.901 -4.562 -4.191 1.00 0.00 C ATOM 515 C LEU B 15 3.044 -5.895 -4.926 1.00 0.00 C ATOM 516 O LEU B 15 3.006 -6.958 -4.339 1.00 0.00 O ATOM 517 CB LEU B 15 1.425 -4.159 -4.156 1.00 0.00 C ATOM 518 CG LEU B 15 1.257 -2.879 -3.339 1.00 0.00 C ATOM 519 CD1 LEU B 15 -0.130 -2.295 -3.597 1.00 0.00 C ATOM 520 CD2 LEU B 15 1.397 -3.200 -1.851 1.00 0.00 C ATOM 0 H LEU B 15 3.142 -2.768 -5.325 1.00 0.00 H new ATOM 0 HA LEU B 15 3.269 -4.649 -3.169 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.057 -4.005 -5.170 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.830 -4.961 -3.719 1.00 0.00 H new ATOM 0 HG LEU B 15 2.022 -2.159 -3.631 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.254 -1.381 -3.016 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.238 -2.068 -4.658 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.890 -3.019 -3.302 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.277 -2.286 -1.269 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.631 -3.919 -1.560 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.383 -3.624 -1.661 1.00 0.00 H new ATOM 532 N TYR B 16 3.209 -5.830 -6.219 1.00 0.00 N ATOM 533 CA TYR B 16 3.361 -7.064 -7.039 1.00 0.00 C ATOM 534 C TYR B 16 4.621 -7.812 -6.615 1.00 0.00 C ATOM 535 O TYR B 16 4.736 -9.010 -6.786 1.00 0.00 O ATOM 536 CB TYR B 16 3.509 -6.658 -8.507 1.00 0.00 C ATOM 537 CG TYR B 16 2.674 -7.553 -9.385 1.00 0.00 C ATOM 538 CD1 TYR B 16 1.308 -7.698 -9.130 1.00 0.00 C ATOM 539 CD2 TYR B 16 3.265 -8.223 -10.463 1.00 0.00 C ATOM 540 CE1 TYR B 16 0.525 -8.516 -9.954 1.00 0.00 C ATOM 541 CE2 TYR B 16 2.483 -9.043 -11.287 1.00 0.00 C ATOM 542 CZ TYR B 16 1.113 -9.189 -11.034 1.00 0.00 C ATOM 543 OH TYR B 16 0.342 -9.994 -11.848 1.00 0.00 O ATOM 0 H TYR B 16 3.245 -4.960 -6.749 1.00 0.00 H new ATOM 0 HA TYR B 16 2.490 -7.704 -6.900 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.201 -5.620 -8.637 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.556 -6.720 -8.804 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.856 -7.179 -8.298 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.321 -8.108 -10.659 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.531 -8.628 -9.758 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.937 -9.563 -12.118 1.00 0.00 H new ATOM 0 HH TYR B 16 0.904 -10.385 -12.549 1.00 0.00 H new ATOM 553 N LEU B 17 5.582 -7.106 -6.096 1.00 0.00 N ATOM 554 CA LEU B 17 6.852 -7.749 -5.696 1.00 0.00 C ATOM 555 C LEU B 17 6.880 -7.992 -4.179 1.00 0.00 C ATOM 556 O LEU B 17 7.797 -8.590 -3.655 1.00 0.00 O ATOM 557 CB LEU B 17 7.982 -6.822 -6.115 1.00 0.00 C ATOM 558 CG LEU B 17 9.324 -7.389 -5.683 1.00 0.00 C ATOM 559 CD1 LEU B 17 9.371 -8.909 -5.897 1.00 0.00 C ATOM 560 CD2 LEU B 17 10.411 -6.745 -6.529 1.00 0.00 C ATOM 0 H LEU B 17 5.538 -6.100 -5.932 1.00 0.00 H new ATOM 0 HA LEU B 17 6.959 -8.720 -6.179 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.968 -6.688 -7.197 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.836 -5.838 -5.670 1.00 0.00 H new ATOM 0 HG LEU B 17 9.473 -7.180 -4.624 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.341 -9.291 -5.580 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.585 -9.384 -5.310 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.220 -9.133 -6.953 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.383 -7.139 -6.234 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.233 -6.968 -7.581 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.397 -5.665 -6.379 1.00 0.00 H new ATOM 572 N VAL B 18 5.881 -7.548 -3.467 1.00 0.00 N ATOM 573 CA VAL B 18 5.868 -7.782 -1.995 1.00 0.00 C ATOM 574 C VAL B 18 4.837 -8.861 -1.669 1.00 0.00 C ATOM 575 O VAL B 18 5.092 -9.771 -0.905 1.00 0.00 O ATOM 576 CB VAL B 18 5.516 -6.480 -1.267 1.00 0.00 C ATOM 577 CG1 VAL B 18 6.137 -5.310 -2.017 1.00 0.00 C ATOM 578 CG2 VAL B 18 3.996 -6.289 -1.208 1.00 0.00 C ATOM 0 H VAL B 18 5.079 -7.037 -3.837 1.00 0.00 H new ATOM 0 HA VAL B 18 6.853 -8.112 -1.666 1.00 0.00 H new ATOM 0 HB VAL B 18 5.904 -6.528 -0.249 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.892 -4.379 -1.506 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.220 -5.432 -2.049 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.745 -5.280 -3.034 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.766 -5.359 -0.687 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.595 -6.247 -2.221 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.545 -7.125 -0.674 1.00 0.00 H new ATOM 588 N CYS B 19 3.674 -8.757 -2.243 1.00 0.00 N ATOM 589 CA CYS B 19 2.619 -9.767 -1.974 1.00 0.00 C ATOM 590 C CYS B 19 2.592 -10.781 -3.117 1.00 0.00 C ATOM 591 O CYS B 19 2.181 -11.912 -2.951 1.00 0.00 O ATOM 592 CB CYS B 19 1.262 -9.068 -1.880 1.00 0.00 C ATOM 593 SG CYS B 19 0.740 -8.984 -0.147 1.00 0.00 S ATOM 0 H CYS B 19 3.408 -8.014 -2.889 1.00 0.00 H new ATOM 0 HA CYS B 19 2.830 -10.279 -1.035 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.329 -8.064 -2.299 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.521 -9.610 -2.468 1.00 0.00 H new ATOM 598 N GLY B 20 3.026 -10.378 -4.280 1.00 0.00 N ATOM 599 CA GLY B 20 3.027 -11.311 -5.440 1.00 0.00 C ATOM 600 C GLY B 20 1.617 -11.865 -5.641 1.00 0.00 C ATOM 601 O GLY B 20 0.697 -11.141 -5.968 1.00 0.00 O ATOM 0 H GLY B 20 3.380 -9.442 -4.476 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.358 -10.792 -6.339 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.729 -12.126 -5.266 1.00 0.00 H new ATOM 605 N GLU B 21 1.434 -13.139 -5.439 1.00 0.00 N ATOM 606 CA GLU B 21 0.079 -13.728 -5.612 1.00 0.00 C ATOM 607 C GLU B 21 -0.689 -13.622 -4.293 1.00 0.00 C ATOM 608 O GLU B 21 -1.798 -14.101 -4.169 1.00 0.00 O ATOM 609 CB GLU B 21 0.206 -15.196 -6.019 1.00 0.00 C ATOM 610 CG GLU B 21 0.967 -15.963 -4.937 1.00 0.00 C ATOM 611 CD GLU B 21 0.323 -17.335 -4.737 1.00 0.00 C ATOM 612 OE1 GLU B 21 -0.814 -17.376 -4.295 1.00 0.00 O ATOM 613 OE2 GLU B 21 0.976 -18.323 -5.030 1.00 0.00 O ATOM 0 H GLU B 21 2.163 -13.797 -5.162 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.459 -13.187 -6.390 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.783 -15.632 -6.161 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.729 -15.276 -6.972 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.012 -16.078 -5.225 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.954 -15.403 -4.002 1.00 0.00 H new ATOM 620 N ARG B 22 -0.106 -12.996 -3.304 1.00 0.00 N ATOM 621 CA ARG B 22 -0.805 -12.858 -1.996 1.00 0.00 C ATOM 622 C ARG B 22 -2.113 -12.096 -2.204 1.00 0.00 C ATOM 623 O ARG B 22 -3.026 -12.175 -1.407 1.00 0.00 O ATOM 624 CB ARG B 22 0.089 -12.093 -1.018 1.00 0.00 C ATOM 625 CG ARG B 22 1.037 -13.073 -0.322 1.00 0.00 C ATOM 626 CD ARG B 22 1.905 -12.323 0.690 1.00 0.00 C ATOM 627 NE ARG B 22 2.394 -13.277 1.725 1.00 0.00 N ATOM 628 CZ ARG B 22 3.661 -13.310 2.037 1.00 0.00 C ATOM 629 NH1 ARG B 22 4.565 -13.336 1.097 1.00 0.00 N ATOM 630 NH2 ARG B 22 4.024 -13.318 3.291 1.00 0.00 N ATOM 0 H ARG B 22 0.822 -12.576 -3.347 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.020 -13.845 -1.587 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.661 -11.332 -1.550 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.522 -11.574 -0.279 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.464 -13.851 0.182 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.668 -13.569 -1.060 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.749 -11.853 0.185 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.329 -11.525 1.158 1.00 0.00 H new ATOM 0 HE ARG B 22 1.738 -13.905 2.190 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.282 -13.331 0.117 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.555 -13.362 1.342 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.318 -13.298 4.027 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.014 -13.344 3.535 1.00 0.00 H new ATOM 644 N GLY B 23 -2.212 -11.369 -3.280 1.00 0.00 N ATOM 645 CA GLY B 23 -3.462 -10.607 -3.556 1.00 0.00 C ATOM 646 C GLY B 23 -3.480 -9.314 -2.737 1.00 0.00 C ATOM 647 O GLY B 23 -4.007 -9.269 -1.642 1.00 0.00 O ATOM 0 H GLY B 23 -1.480 -11.269 -3.983 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.529 -10.375 -4.619 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.331 -11.216 -3.308 1.00 0.00 H new ATOM 651 N PHE B 24 -2.918 -8.258 -3.261 1.00 0.00 N ATOM 652 CA PHE B 24 -2.917 -6.969 -2.514 1.00 0.00 C ATOM 653 C PHE B 24 -4.024 -6.073 -3.064 1.00 0.00 C ATOM 654 O PHE B 24 -4.193 -5.945 -4.260 1.00 0.00 O ATOM 655 CB PHE B 24 -1.563 -6.274 -2.677 1.00 0.00 C ATOM 656 CG PHE B 24 -1.226 -6.154 -4.143 1.00 0.00 C ATOM 657 CD1 PHE B 24 -1.645 -5.033 -4.868 1.00 0.00 C ATOM 658 CD2 PHE B 24 -0.488 -7.163 -4.774 1.00 0.00 C ATOM 659 CE1 PHE B 24 -1.328 -4.920 -6.228 1.00 0.00 C ATOM 660 CE2 PHE B 24 -0.168 -7.050 -6.133 1.00 0.00 C ATOM 661 CZ PHE B 24 -0.589 -5.928 -6.861 1.00 0.00 C ATOM 0 H PHE B 24 -2.461 -8.233 -4.172 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.091 -7.161 -1.455 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.593 -5.285 -2.219 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.788 -6.841 -2.161 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.213 -4.255 -4.379 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.166 -8.028 -4.213 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.653 -4.056 -6.788 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.403 -7.827 -6.620 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.344 -5.841 -7.909 1.00 0.00 H new ATOM 671 N PHE B 25 -4.788 -5.459 -2.204 1.00 0.00 N ATOM 672 CA PHE B 25 -5.885 -4.586 -2.697 1.00 0.00 C ATOM 673 C PHE B 25 -5.352 -3.172 -2.930 1.00 0.00 C ATOM 674 O PHE B 25 -4.902 -2.507 -2.018 1.00 0.00 O ATOM 675 CB PHE B 25 -7.023 -4.547 -1.674 1.00 0.00 C ATOM 676 CG PHE B 25 -6.517 -3.988 -0.367 1.00 0.00 C ATOM 677 CD1 PHE B 25 -5.940 -4.839 0.586 1.00 0.00 C ATOM 678 CD2 PHE B 25 -6.631 -2.617 -0.105 1.00 0.00 C ATOM 679 CE1 PHE B 25 -5.476 -4.317 1.801 1.00 0.00 C ATOM 680 CE2 PHE B 25 -6.168 -2.095 1.111 1.00 0.00 C ATOM 681 CZ PHE B 25 -5.591 -2.945 2.063 1.00 0.00 C ATOM 0 H PHE B 25 -4.700 -5.524 -1.190 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.265 -4.988 -3.636 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.841 -3.933 -2.050 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.421 -5.550 -1.521 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.853 -5.896 0.384 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.076 -1.962 -0.840 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.030 -4.972 2.535 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.256 -1.038 1.314 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.234 -2.543 3.000 1.00 0.00 H new