USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 316 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 : amide:sc= -0.831 K(o=-0.83,f=-5.1!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.794! USER MOD Single : A 12 SER OG : rot 180:sc= 0.0528 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.92 K(o=-1.9,f=-8.9!) USER MOD Single : A 18 ASN : amide:sc= -0.0835 K(o=-0.084,f=-4.6!) USER MOD Single : A 19 TYR OH : rot 134:sc= 1.32 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -9.4! C(o=-9.4!,f=-9.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0096) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -100:sc= -2.18! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.420 4.721 -0.099 1.00 0.00 N ATOM 11 CA ILE A 2 -3.281 4.322 -0.978 1.00 0.00 C ATOM 12 C ILE A 2 -3.316 5.092 -2.308 1.00 0.00 C ATOM 13 O ILE A 2 -2.312 5.229 -2.979 1.00 0.00 O ATOM 14 CB ILE A 2 -3.470 2.821 -1.218 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.477 2.348 -2.278 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.900 2.557 -1.691 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.874 0.956 -2.775 1.00 0.00 C ATOM 0 HA ILE A 2 -2.318 4.546 -0.519 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.293 2.276 -0.291 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.459 3.050 -3.111 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.470 2.322 -1.861 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.035 1.489 -1.862 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.603 2.895 -0.930 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.082 3.099 -2.619 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.163 0.623 -3.531 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.870 0.256 -1.939 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.873 0.996 -3.209 1.00 0.00 H new ATOM 29 N VAL A 3 -4.458 5.593 -2.697 1.00 0.00 N ATOM 30 CA VAL A 3 -4.548 6.349 -3.982 1.00 0.00 C ATOM 31 C VAL A 3 -3.923 7.738 -3.839 1.00 0.00 C ATOM 32 O VAL A 3 -3.698 8.430 -4.813 1.00 0.00 O ATOM 33 CB VAL A 3 -6.045 6.458 -4.274 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.594 5.073 -4.618 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.771 7.003 -3.042 1.00 0.00 C ATOM 0 H VAL A 3 -5.334 5.512 -2.180 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.009 5.850 -4.787 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.204 7.134 -5.114 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.661 5.146 -4.827 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.078 4.685 -5.496 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.434 4.399 -3.776 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.838 7.080 -3.253 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.615 6.329 -2.200 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.378 7.989 -2.795 1.00 0.00 H new ATOM 45 N GLU A 4 -3.647 8.158 -2.637 1.00 0.00 N ATOM 46 CA GLU A 4 -3.044 9.509 -2.444 1.00 0.00 C ATOM 47 C GLU A 4 -1.561 9.393 -2.077 1.00 0.00 C ATOM 48 O GLU A 4 -0.847 10.375 -2.054 1.00 0.00 O ATOM 49 CB GLU A 4 -3.828 10.142 -1.292 1.00 0.00 C ATOM 50 CG GLU A 4 -5.308 9.776 -1.411 1.00 0.00 C ATOM 51 CD GLU A 4 -6.163 11.026 -1.191 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.175 11.874 -2.069 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.791 11.115 -0.148 1.00 0.00 O ATOM 0 H GLU A 4 -3.811 7.628 -1.781 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.098 10.107 -3.354 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.434 9.795 -0.337 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.709 11.225 -1.311 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.511 9.352 -2.395 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.565 9.013 -0.676 1.00 0.00 H new ATOM 60 N GLN A 5 -1.091 8.212 -1.773 1.00 0.00 N ATOM 61 CA GLN A 5 0.348 8.081 -1.393 1.00 0.00 C ATOM 62 C GLN A 5 1.203 7.613 -2.585 1.00 0.00 C ATOM 63 O GLN A 5 2.312 8.076 -2.761 1.00 0.00 O ATOM 64 CB GLN A 5 0.384 7.071 -0.235 1.00 0.00 C ATOM 65 CG GLN A 5 1.378 7.552 0.824 1.00 0.00 C ATOM 66 CD GLN A 5 0.827 8.804 1.509 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.132 9.391 1.048 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.397 9.243 2.598 1.00 0.00 N ATOM 0 H GLN A 5 -1.629 7.346 -1.771 1.00 0.00 H new ATOM 0 HA GLN A 5 0.770 9.040 -1.091 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.609 6.966 0.202 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.675 6.088 -0.604 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.549 6.767 1.561 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.341 7.771 0.362 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.202 8.751 2.986 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.037 10.078 3.061 1.00 0.00 H new ATOM 77 N CYS A 6 0.720 6.717 -3.415 1.00 0.00 N ATOM 78 CA CYS A 6 1.564 6.284 -4.571 1.00 0.00 C ATOM 79 C CYS A 6 1.222 7.084 -5.834 1.00 0.00 C ATOM 80 O CYS A 6 2.041 7.235 -6.688 1.00 0.00 O ATOM 81 CB CYS A 6 1.351 4.766 -4.777 1.00 0.00 C ATOM 82 SG CYS A 6 0.989 3.955 -3.210 1.00 0.00 S ATOM 0 H CYS A 6 -0.198 6.278 -3.345 1.00 0.00 H new ATOM 0 HA CYS A 6 2.616 6.478 -4.362 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.531 4.600 -5.476 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.243 4.326 -5.222 1.00 0.00 H new ATOM 87 N CYS A 7 0.062 7.634 -5.978 1.00 0.00 N ATOM 88 CA CYS A 7 -0.167 8.429 -7.225 1.00 0.00 C ATOM 89 C CYS A 7 0.310 9.852 -6.986 1.00 0.00 C ATOM 90 O CYS A 7 1.033 10.429 -7.774 1.00 0.00 O ATOM 91 CB CYS A 7 -1.667 8.431 -7.466 1.00 0.00 C ATOM 92 SG CYS A 7 -2.011 9.193 -9.079 1.00 0.00 S ATOM 0 H CYS A 7 -0.717 7.580 -5.322 1.00 0.00 H new ATOM 0 HA CYS A 7 0.367 8.012 -8.079 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.053 7.412 -7.442 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.174 8.982 -6.674 1.00 0.00 H new ATOM 97 N THR A 8 -0.105 10.414 -5.895 1.00 0.00 N ATOM 98 CA THR A 8 0.293 11.806 -5.559 1.00 0.00 C ATOM 99 C THR A 8 1.558 11.812 -4.690 1.00 0.00 C ATOM 100 O THR A 8 1.785 12.729 -3.928 1.00 0.00 O ATOM 101 CB THR A 8 -0.896 12.358 -4.773 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.014 12.488 -5.640 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.544 13.727 -4.186 1.00 0.00 C ATOM 0 H THR A 8 -0.712 9.964 -5.210 1.00 0.00 H new ATOM 0 HA THR A 8 0.523 12.398 -6.445 1.00 0.00 H new ATOM 0 HB THR A 8 -1.138 11.673 -3.961 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.778 12.840 -5.138 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.396 14.113 -3.627 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.312 13.628 -3.519 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.297 14.416 -4.993 1.00 0.00 H new ATOM 111 N SER A 9 2.390 10.804 -4.791 1.00 0.00 N ATOM 112 CA SER A 9 3.630 10.791 -3.952 1.00 0.00 C ATOM 113 C SER A 9 4.326 9.427 -4.004 1.00 0.00 C ATOM 114 O SER A 9 3.951 8.549 -4.757 1.00 0.00 O ATOM 115 CB SER A 9 3.155 11.084 -2.526 1.00 0.00 C ATOM 116 OG SER A 9 4.093 10.558 -1.597 1.00 0.00 O ATOM 0 H SER A 9 2.268 10.001 -5.408 1.00 0.00 H new ATOM 0 HA SER A 9 4.355 11.522 -4.309 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.047 12.159 -2.381 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.174 10.640 -2.360 1.00 0.00 H new ATOM 0 HG SER A 9 3.790 10.747 -0.684 1.00 0.00 H new ATOM 122 N ILE A 10 5.348 9.258 -3.208 1.00 0.00 N ATOM 123 CA ILE A 10 6.099 7.969 -3.193 1.00 0.00 C ATOM 124 C ILE A 10 5.680 7.093 -2.010 1.00 0.00 C ATOM 125 O ILE A 10 5.987 7.387 -0.873 1.00 0.00 O ATOM 126 CB ILE A 10 7.564 8.375 -3.022 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.922 9.456 -4.039 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.464 7.158 -3.242 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.448 9.012 -5.417 1.00 0.00 C ATOM 0 H ILE A 10 5.698 9.965 -2.561 1.00 0.00 H new ATOM 0 HA ILE A 10 5.912 7.392 -4.099 1.00 0.00 H new ATOM 0 HB ILE A 10 7.711 8.761 -2.013 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.453 10.401 -3.765 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.999 9.625 -4.047 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.507 7.450 -3.120 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.216 6.385 -2.514 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.312 6.770 -4.249 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.699 9.777 -6.152 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.938 8.076 -5.686 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.368 8.865 -5.400 1.00 0.00 H new ATOM 141 N CYS A 11 5.020 5.997 -2.266 1.00 0.00 N ATOM 142 CA CYS A 11 4.634 5.091 -1.134 1.00 0.00 C ATOM 143 C CYS A 11 5.498 3.824 -1.219 1.00 0.00 C ATOM 144 O CYS A 11 5.982 3.476 -2.277 1.00 0.00 O ATOM 145 CB CYS A 11 3.130 4.811 -1.299 1.00 0.00 C ATOM 146 SG CYS A 11 2.840 3.532 -2.539 1.00 0.00 S ATOM 0 H CYS A 11 4.732 5.688 -3.194 1.00 0.00 H new ATOM 0 HA CYS A 11 4.803 5.524 -0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.708 4.498 -0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.616 5.727 -1.590 1.00 0.00 H new ATOM 151 N SER A 12 5.752 3.160 -0.118 1.00 0.00 N ATOM 152 CA SER A 12 6.652 1.962 -0.185 1.00 0.00 C ATOM 153 C SER A 12 5.943 0.639 0.070 1.00 0.00 C ATOM 154 O SER A 12 4.736 0.555 0.185 1.00 0.00 O ATOM 155 CB SER A 12 7.707 2.181 0.892 1.00 0.00 C ATOM 156 OG SER A 12 7.256 3.169 1.809 1.00 0.00 O ATOM 0 H SER A 12 5.385 3.387 0.806 1.00 0.00 H new ATOM 0 HA SER A 12 7.061 1.881 -1.192 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.904 1.246 1.417 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.646 2.495 0.437 1.00 0.00 H new ATOM 0 HG SER A 12 7.935 3.307 2.502 1.00 0.00 H new ATOM 162 N LEU A 13 6.733 -0.401 0.156 1.00 0.00 N ATOM 163 CA LEU A 13 6.167 -1.770 0.396 1.00 0.00 C ATOM 164 C LEU A 13 5.592 -1.870 1.804 1.00 0.00 C ATOM 165 O LEU A 13 4.634 -2.577 2.043 1.00 0.00 O ATOM 166 CB LEU A 13 7.294 -2.815 0.203 1.00 0.00 C ATOM 167 CG LEU A 13 8.694 -2.209 0.352 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.835 -1.550 1.724 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.737 -3.320 0.222 1.00 0.00 C ATOM 0 H LEU A 13 7.749 -0.364 0.071 1.00 0.00 H new ATOM 0 HA LEU A 13 5.361 -1.961 -0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.170 -3.616 0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.201 -3.266 -0.785 1.00 0.00 H new ATOM 0 HG LEU A 13 8.845 -1.459 -0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.833 -1.122 1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.090 -0.761 1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.683 -2.296 2.504 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.736 -2.896 0.327 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.575 -4.064 1.002 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.645 -3.793 -0.756 1.00 0.00 H new ATOM 181 N TYR A 14 6.152 -1.160 2.736 1.00 0.00 N ATOM 182 CA TYR A 14 5.610 -1.212 4.117 1.00 0.00 C ATOM 183 C TYR A 14 4.363 -0.336 4.183 1.00 0.00 C ATOM 184 O TYR A 14 3.426 -0.616 4.903 1.00 0.00 O ATOM 185 CB TYR A 14 6.715 -0.668 5.019 1.00 0.00 C ATOM 186 CG TYR A 14 6.494 -1.166 6.427 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.397 -0.705 7.166 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.384 -2.088 6.995 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.190 -1.166 8.473 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.177 -2.549 8.302 1.00 0.00 C ATOM 191 CZ TYR A 14 6.079 -2.086 9.041 1.00 0.00 C ATOM 192 OH TYR A 14 5.875 -2.540 10.329 1.00 0.00 O ATOM 0 H TYR A 14 6.958 -0.549 2.604 1.00 0.00 H new ATOM 0 HA TYR A 14 5.327 -2.218 4.426 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.690 -0.991 4.655 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.713 0.422 5.001 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.711 0.005 6.729 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.230 -2.443 6.425 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.344 -0.811 9.043 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.862 -3.260 8.740 1.00 0.00 H new ATOM 0 HH TYR A 14 6.583 -3.174 10.568 1.00 0.00 H new ATOM 202 N GLN A 15 4.333 0.710 3.401 1.00 0.00 N ATOM 203 CA GLN A 15 3.134 1.584 3.388 1.00 0.00 C ATOM 204 C GLN A 15 2.022 0.842 2.646 1.00 0.00 C ATOM 205 O GLN A 15 0.885 0.804 3.075 1.00 0.00 O ATOM 206 CB GLN A 15 3.571 2.854 2.651 1.00 0.00 C ATOM 207 CG GLN A 15 3.600 4.024 3.636 1.00 0.00 C ATOM 208 CD GLN A 15 3.653 5.343 2.864 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.338 5.387 1.692 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.041 6.429 3.476 1.00 0.00 N ATOM 0 H GLN A 15 5.086 0.993 2.774 1.00 0.00 H new ATOM 0 HA GLN A 15 2.756 1.838 4.378 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.557 2.711 2.209 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.883 3.069 1.833 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.715 3.999 4.272 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.467 3.939 4.291 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.306 6.393 4.460 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.079 7.314 2.970 1.00 0.00 H new ATOM 219 N LEU A 16 2.365 0.201 1.559 1.00 0.00 N ATOM 220 CA LEU A 16 1.355 -0.591 0.812 1.00 0.00 C ATOM 221 C LEU A 16 1.008 -1.823 1.650 1.00 0.00 C ATOM 222 O LEU A 16 -0.043 -2.420 1.518 1.00 0.00 O ATOM 223 CB LEU A 16 2.060 -0.995 -0.485 1.00 0.00 C ATOM 224 CG LEU A 16 1.111 -0.832 -1.672 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.973 0.651 -2.014 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.684 -1.577 -2.879 1.00 0.00 C ATOM 0 H LEU A 16 3.303 0.194 1.159 1.00 0.00 H new ATOM 0 HA LEU A 16 0.432 -0.049 0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.948 -0.380 -0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.397 -2.030 -0.418 1.00 0.00 H new ATOM 0 HG LEU A 16 0.133 -1.239 -1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.296 0.768 -2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.573 1.187 -1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.951 1.057 -2.273 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.011 -1.464 -3.729 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.660 -1.164 -3.132 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.789 -2.635 -2.637 1.00 0.00 H new ATOM 238 N GLU A 17 1.903 -2.185 2.527 1.00 0.00 N ATOM 239 CA GLU A 17 1.676 -3.357 3.414 1.00 0.00 C ATOM 240 C GLU A 17 0.311 -3.254 4.084 1.00 0.00 C ATOM 241 O GLU A 17 -0.415 -4.224 4.201 1.00 0.00 O ATOM 242 CB GLU A 17 2.775 -3.244 4.464 1.00 0.00 C ATOM 243 CG GLU A 17 3.080 -4.621 5.048 1.00 0.00 C ATOM 244 CD GLU A 17 1.772 -5.325 5.422 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.154 -4.908 6.388 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.412 -6.268 4.737 1.00 0.00 O ATOM 0 H GLU A 17 2.795 -1.710 2.667 1.00 0.00 H new ATOM 0 HA GLU A 17 1.698 -4.303 2.873 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.675 -2.822 4.017 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.464 -2.564 5.257 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.632 -5.220 4.323 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.715 -4.521 5.928 1.00 0.00 H new ATOM 253 N ASN A 18 -0.039 -2.083 4.534 1.00 0.00 N ATOM 254 CA ASN A 18 -1.355 -1.900 5.219 1.00 0.00 C ATOM 255 C ASN A 18 -2.534 -2.060 4.245 1.00 0.00 C ATOM 256 O ASN A 18 -3.515 -1.350 4.338 1.00 0.00 O ATOM 257 CB ASN A 18 -1.314 -0.471 5.763 1.00 0.00 C ATOM 258 CG ASN A 18 -0.089 -0.298 6.664 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.034 -0.365 6.203 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.258 -0.077 7.939 1.00 0.00 N ATOM 0 H ASN A 18 0.529 -1.239 4.458 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.503 -2.648 5.997 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.275 0.241 4.939 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.224 -0.259 6.325 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.552 0.039 8.548 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.200 -0.021 8.326 1.00 0.00 H new ATOM 267 N TYR A 19 -2.467 -2.987 3.324 1.00 0.00 N ATOM 268 CA TYR A 19 -3.605 -3.169 2.383 1.00 0.00 C ATOM 269 C TYR A 19 -3.852 -4.666 2.134 1.00 0.00 C ATOM 270 O TYR A 19 -4.970 -5.082 1.900 1.00 0.00 O ATOM 271 CB TYR A 19 -3.197 -2.428 1.105 1.00 0.00 C ATOM 272 CG TYR A 19 -3.338 -0.941 1.345 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.290 -0.223 1.941 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.524 -0.281 0.991 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.431 1.150 2.185 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.660 1.093 1.232 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.614 1.807 1.831 1.00 0.00 C ATOM 278 OH TYR A 19 -3.751 3.159 2.070 1.00 0.00 O ATOM 0 H TYR A 19 -1.679 -3.620 3.186 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.542 -2.773 2.774 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.169 -2.672 0.837 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.826 -2.738 0.270 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.375 -0.728 2.212 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.332 -0.832 0.533 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.625 1.701 2.647 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.572 1.602 0.956 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.125 3.595 1.276 1.00 0.00 H new ATOM 288 N CYS A 20 -2.831 -5.485 2.206 1.00 0.00 N ATOM 289 CA CYS A 20 -3.038 -6.946 1.997 1.00 0.00 C ATOM 290 C CYS A 20 -3.037 -7.669 3.346 1.00 0.00 C ATOM 291 O CYS A 20 -2.635 -7.118 4.352 1.00 0.00 O ATOM 292 CB CYS A 20 -1.849 -7.397 1.161 1.00 0.00 C ATOM 293 SG CYS A 20 -0.319 -7.149 2.098 1.00 0.00 S ATOM 0 H CYS A 20 -1.870 -5.204 2.399 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.988 -7.164 1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.957 -8.448 0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.812 -6.833 0.229 1.00 0.00 H new ATOM 352 N ASN B 3 10.850 2.905 -5.035 1.00 0.00 N ATOM 353 CA ASN B 3 10.333 4.159 -4.409 1.00 0.00 C ATOM 354 C ASN B 3 9.823 5.117 -5.491 1.00 0.00 C ATOM 355 O ASN B 3 10.581 5.860 -6.082 1.00 0.00 O ATOM 356 CB ASN B 3 11.538 4.765 -3.689 1.00 0.00 C ATOM 357 CG ASN B 3 11.457 4.450 -2.195 1.00 0.00 C ATOM 358 OD1 ASN B 3 11.240 5.331 -1.387 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.625 3.221 -1.790 1.00 0.00 N ATOM 0 HA ASN B 3 9.501 3.970 -3.730 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.462 4.364 -4.105 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.561 5.844 -3.842 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.574 3.000 -0.795 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.807 2.481 -2.468 1.00 0.00 H new ATOM 366 N GLN B 4 8.546 5.102 -5.760 1.00 0.00 N ATOM 367 CA GLN B 4 7.999 6.006 -6.807 1.00 0.00 C ATOM 368 C GLN B 4 6.483 6.171 -6.616 1.00 0.00 C ATOM 369 O GLN B 4 5.924 5.766 -5.604 1.00 0.00 O ATOM 370 CB GLN B 4 8.318 5.288 -8.121 1.00 0.00 C ATOM 371 CG GLN B 4 8.264 6.285 -9.279 1.00 0.00 C ATOM 372 CD GLN B 4 9.623 6.319 -9.984 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.466 7.131 -9.661 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.874 5.463 -10.937 1.00 0.00 N ATOM 0 H GLN B 4 7.860 4.503 -5.300 1.00 0.00 H new ATOM 0 HA GLN B 4 8.424 7.009 -6.776 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.307 4.832 -8.067 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.604 4.482 -8.289 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.483 5.999 -9.984 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.010 7.278 -8.907 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.166 4.781 -11.209 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.778 5.477 -11.410 1.00 0.00 H new ATOM 383 N HIS B 5 5.806 6.756 -7.575 1.00 0.00 N ATOM 384 CA HIS B 5 4.330 6.920 -7.439 1.00 0.00 C ATOM 385 C HIS B 5 3.626 5.776 -8.186 1.00 0.00 C ATOM 386 O HIS B 5 3.979 5.443 -9.299 1.00 0.00 O ATOM 387 CB HIS B 5 3.955 8.283 -8.057 1.00 0.00 C ATOM 388 CG HIS B 5 5.100 9.249 -7.950 1.00 0.00 C ATOM 389 ND1 HIS B 5 5.137 10.228 -6.972 1.00 0.00 N ATOM 390 CD2 HIS B 5 6.252 9.397 -8.677 1.00 0.00 C ATOM 391 CE1 HIS B 5 6.280 10.915 -7.130 1.00 0.00 C ATOM 392 NE2 HIS B 5 6.999 10.451 -8.158 1.00 0.00 N ATOM 0 H HIS B 5 6.210 7.123 -8.437 1.00 0.00 H new ATOM 0 HA HIS B 5 4.022 6.889 -6.394 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.682 8.150 -9.104 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.081 8.690 -7.549 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.537 8.789 -9.523 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.582 11.741 -6.503 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.900 10.795 -8.490 1.00 0.00 H new ATOM 400 N LEU B 6 2.667 5.142 -7.565 1.00 0.00 N ATOM 401 CA LEU B 6 1.988 3.988 -8.222 1.00 0.00 C ATOM 402 C LEU B 6 0.511 4.214 -8.556 1.00 0.00 C ATOM 403 O LEU B 6 -0.256 3.279 -8.518 1.00 0.00 O ATOM 404 CB LEU B 6 2.078 2.864 -7.192 1.00 0.00 C ATOM 405 CG LEU B 6 3.520 2.681 -6.737 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.539 2.088 -5.327 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.214 1.729 -7.696 1.00 0.00 C ATOM 0 H LEU B 6 2.325 5.373 -6.632 1.00 0.00 H new ATOM 0 HA LEU B 6 2.469 3.790 -9.180 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.445 3.095 -6.335 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.704 1.935 -7.623 1.00 0.00 H new ATOM 0 HG LEU B 6 4.033 3.642 -6.728 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.571 1.957 -5.001 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.025 2.762 -4.642 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.035 1.122 -5.332 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.249 1.588 -7.383 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.699 0.768 -7.691 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.193 2.147 -8.702 1.00 0.00 H new ATOM 419 N CYS B 7 0.099 5.400 -8.891 1.00 0.00 N ATOM 420 CA CYS B 7 -1.347 5.629 -9.224 1.00 0.00 C ATOM 421 C CYS B 7 -2.086 4.324 -9.571 1.00 0.00 C ATOM 422 O CYS B 7 -1.645 3.531 -10.380 1.00 0.00 O ATOM 423 CB CYS B 7 -1.351 6.594 -10.403 1.00 0.00 C ATOM 424 SG CYS B 7 -2.755 7.708 -10.223 1.00 0.00 S ATOM 0 H CYS B 7 0.694 6.226 -8.951 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.879 6.035 -8.363 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.420 7.160 -10.433 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.421 6.045 -11.342 1.00 0.00 H new ATOM 429 N GLY B 8 -3.193 4.117 -8.908 1.00 0.00 N ATOM 430 CA GLY B 8 -4.045 2.893 -9.076 1.00 0.00 C ATOM 431 C GLY B 8 -3.450 1.826 -10.018 1.00 0.00 C ATOM 432 O GLY B 8 -3.116 0.744 -9.576 1.00 0.00 O ATOM 0 H GLY B 8 -3.561 4.777 -8.223 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.211 2.444 -8.097 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.020 3.194 -9.458 1.00 0.00 H new ATOM 436 N SER B 9 -3.344 2.070 -11.305 1.00 0.00 N ATOM 437 CA SER B 9 -2.815 1.006 -12.201 1.00 0.00 C ATOM 438 C SER B 9 -1.417 0.571 -11.777 1.00 0.00 C ATOM 439 O SER B 9 -1.048 -0.586 -11.910 1.00 0.00 O ATOM 440 CB SER B 9 -2.792 1.628 -13.599 1.00 0.00 C ATOM 441 OG SER B 9 -4.051 1.419 -14.225 1.00 0.00 O ATOM 0 H SER B 9 -3.598 2.946 -11.762 1.00 0.00 H new ATOM 0 HA SER B 9 -3.434 0.109 -12.165 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.579 2.695 -13.532 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.997 1.181 -14.196 1.00 0.00 H new ATOM 0 HG SER B 9 -4.041 1.817 -15.120 1.00 0.00 H new ATOM 447 N HIS B 10 -0.641 1.455 -11.229 1.00 0.00 N ATOM 448 CA HIS B 10 0.708 1.028 -10.791 1.00 0.00 C ATOM 449 C HIS B 10 0.548 0.389 -9.431 1.00 0.00 C ATOM 450 O HIS B 10 1.168 -0.605 -9.109 1.00 0.00 O ATOM 451 CB HIS B 10 1.548 2.297 -10.724 1.00 0.00 C ATOM 452 CG HIS B 10 2.284 2.484 -12.023 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.658 2.367 -13.254 1.00 0.00 N ATOM 454 CD2 HIS B 10 3.597 2.783 -12.297 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.584 2.592 -14.204 1.00 0.00 C ATOM 456 NE2 HIS B 10 3.783 2.850 -13.675 1.00 0.00 N ATOM 0 H HIS B 10 -0.875 2.435 -11.068 1.00 0.00 H new ATOM 0 HA HIS B 10 1.186 0.310 -11.457 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.909 3.158 -10.529 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.257 2.233 -9.899 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.367 2.942 -11.556 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.382 2.567 -15.265 1.00 0.00 H new ATOM 0 HE2 HIS B 10 4.649 3.053 -14.174 1.00 0.00 H new ATOM 464 N LEU B 11 -0.316 0.942 -8.638 1.00 0.00 N ATOM 465 CA LEU B 11 -0.561 0.353 -7.306 1.00 0.00 C ATOM 466 C LEU B 11 -1.055 -1.066 -7.479 1.00 0.00 C ATOM 467 O LEU B 11 -0.503 -1.989 -6.923 1.00 0.00 O ATOM 468 CB LEU B 11 -1.670 1.176 -6.673 1.00 0.00 C ATOM 469 CG LEU B 11 -1.055 2.321 -5.885 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.157 3.255 -5.395 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.310 1.726 -4.694 1.00 0.00 C ATOM 0 H LEU B 11 -0.862 1.776 -8.856 1.00 0.00 H new ATOM 0 HA LEU B 11 0.343 0.351 -6.697 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.335 1.565 -7.444 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.274 0.550 -6.016 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.369 2.891 -6.512 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.714 4.075 -4.830 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.701 3.655 -6.250 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.844 2.702 -4.754 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.142 2.528 -4.110 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.009 1.171 -4.068 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.470 1.054 -5.052 1.00 0.00 H new ATOM 483 N VAL B 12 -2.099 -1.261 -8.243 1.00 0.00 N ATOM 484 CA VAL B 12 -2.594 -2.632 -8.398 1.00 0.00 C ATOM 485 C VAL B 12 -1.432 -3.525 -8.824 1.00 0.00 C ATOM 486 O VAL B 12 -1.409 -4.698 -8.530 1.00 0.00 O ATOM 487 CB VAL B 12 -3.698 -2.552 -9.457 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.666 -3.780 -10.366 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.060 -2.478 -8.767 1.00 0.00 C ATOM 0 H VAL B 12 -2.611 -0.539 -8.750 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.996 -3.059 -7.479 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.533 -1.660 -10.062 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.458 -3.702 -11.110 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.700 -3.836 -10.868 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.817 -4.679 -9.768 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.846 -2.421 -9.520 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.207 -3.368 -8.155 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.099 -1.592 -8.133 1.00 0.00 H new ATOM 499 N GLU B 13 -0.459 -2.977 -9.504 1.00 0.00 N ATOM 500 CA GLU B 13 0.697 -3.818 -9.921 1.00 0.00 C ATOM 501 C GLU B 13 1.818 -3.750 -8.868 1.00 0.00 C ATOM 502 O GLU B 13 2.720 -4.570 -8.853 1.00 0.00 O ATOM 503 CB GLU B 13 1.137 -3.252 -11.287 1.00 0.00 C ATOM 504 CG GLU B 13 2.389 -2.374 -11.151 1.00 0.00 C ATOM 505 CD GLU B 13 3.639 -3.239 -11.316 1.00 0.00 C ATOM 506 OE1 GLU B 13 3.770 -3.866 -12.355 1.00 0.00 O ATOM 507 OE2 GLU B 13 4.446 -3.262 -10.402 1.00 0.00 O ATOM 0 H GLU B 13 -0.416 -1.997 -9.785 1.00 0.00 H new ATOM 0 HA GLU B 13 0.440 -4.874 -10.006 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.339 -4.073 -11.975 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.325 -2.667 -11.719 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.377 -1.586 -11.904 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.399 -1.884 -10.177 1.00 0.00 H new ATOM 514 N ALA B 14 1.752 -2.806 -7.964 1.00 0.00 N ATOM 515 CA ALA B 14 2.803 -2.716 -6.915 1.00 0.00 C ATOM 516 C ALA B 14 2.248 -3.296 -5.632 1.00 0.00 C ATOM 517 O ALA B 14 2.970 -3.699 -4.742 1.00 0.00 O ATOM 518 CB ALA B 14 3.091 -1.222 -6.751 1.00 0.00 C ATOM 0 H ALA B 14 1.019 -2.099 -7.910 1.00 0.00 H new ATOM 0 HA ALA B 14 3.711 -3.262 -7.171 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.859 -1.081 -5.991 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.439 -0.812 -7.699 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.180 -0.707 -6.446 1.00 0.00 H new ATOM 524 N LEU B 15 0.956 -3.351 -5.545 1.00 0.00 N ATOM 525 CA LEU B 15 0.316 -3.911 -4.345 1.00 0.00 C ATOM 526 C LEU B 15 0.138 -5.410 -4.561 1.00 0.00 C ATOM 527 O LEU B 15 0.095 -6.185 -3.626 1.00 0.00 O ATOM 528 CB LEU B 15 -0.998 -3.142 -4.286 1.00 0.00 C ATOM 529 CG LEU B 15 -2.130 -3.982 -3.692 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.645 -4.721 -2.448 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.285 -3.061 -3.303 1.00 0.00 C ATOM 0 H LEU B 15 0.312 -3.026 -6.266 1.00 0.00 H new ATOM 0 HA LEU B 15 0.869 -3.812 -3.411 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.864 -2.241 -3.688 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.274 -2.820 -5.290 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.459 -4.709 -4.434 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.461 -5.315 -2.036 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.817 -5.378 -2.715 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.310 -3.999 -1.703 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.096 -3.653 -2.879 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.940 -2.337 -2.565 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.644 -2.535 -4.187 1.00 0.00 H new ATOM 543 N TYR B 16 0.102 -5.836 -5.798 1.00 0.00 N ATOM 544 CA TYR B 16 0.001 -7.294 -6.063 1.00 0.00 C ATOM 545 C TYR B 16 1.404 -7.878 -5.989 1.00 0.00 C ATOM 546 O TYR B 16 1.626 -8.937 -5.440 1.00 0.00 O ATOM 547 CB TYR B 16 -0.561 -7.432 -7.490 1.00 0.00 C ATOM 548 CG TYR B 16 0.400 -8.217 -8.373 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.652 -9.572 -8.104 1.00 0.00 C ATOM 550 CD2 TYR B 16 1.044 -7.589 -9.447 1.00 0.00 C ATOM 551 CE1 TYR B 16 1.542 -10.292 -8.910 1.00 0.00 C ATOM 552 CE2 TYR B 16 1.933 -8.311 -10.253 1.00 0.00 C ATOM 553 CZ TYR B 16 2.181 -9.662 -9.986 1.00 0.00 C ATOM 554 OH TYR B 16 3.057 -10.373 -10.780 1.00 0.00 O ATOM 0 H TYR B 16 0.138 -5.241 -6.625 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.638 -7.813 -5.348 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.527 -7.935 -7.459 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.730 -6.443 -7.917 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.159 -10.059 -7.275 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.855 -6.546 -9.654 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.736 -11.334 -8.702 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.427 -7.825 -11.081 1.00 0.00 H new ATOM 0 HH TYR B 16 3.412 -9.788 -11.481 1.00 0.00 H new ATOM 564 N LEU B 17 2.353 -7.195 -6.574 1.00 0.00 N ATOM 565 CA LEU B 17 3.728 -7.732 -6.563 1.00 0.00 C ATOM 566 C LEU B 17 4.169 -7.800 -5.127 1.00 0.00 C ATOM 567 O LEU B 17 5.007 -8.592 -4.745 1.00 0.00 O ATOM 568 CB LEU B 17 4.600 -6.681 -7.240 1.00 0.00 C ATOM 569 CG LEU B 17 5.488 -7.290 -8.346 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.770 -8.772 -8.077 1.00 0.00 C ATOM 571 CD2 LEU B 17 4.778 -7.151 -9.695 1.00 0.00 C ATOM 0 H LEU B 17 2.230 -6.302 -7.050 1.00 0.00 H new ATOM 0 HA LEU B 17 3.792 -8.706 -7.049 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.965 -5.906 -7.670 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.231 -6.198 -6.494 1.00 0.00 H new ATOM 0 HG LEU B 17 6.438 -6.755 -8.358 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.398 -9.173 -8.873 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.284 -8.877 -7.122 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.829 -9.321 -8.045 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.401 -7.580 -10.480 1.00 0.00 H new ATOM 0 HD22 LEU B 17 3.824 -7.678 -9.660 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.602 -6.096 -9.907 1.00 0.00 H new ATOM 583 N VAL B 18 3.641 -6.913 -4.330 1.00 0.00 N ATOM 584 CA VAL B 18 4.076 -6.879 -2.936 1.00 0.00 C ATOM 585 C VAL B 18 3.197 -7.780 -2.059 1.00 0.00 C ATOM 586 O VAL B 18 3.603 -8.229 -1.005 1.00 0.00 O ATOM 587 CB VAL B 18 3.960 -5.411 -2.506 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.529 -5.104 -2.057 1.00 0.00 C ATOM 589 CG2 VAL B 18 4.921 -5.153 -1.344 1.00 0.00 C ATOM 0 H VAL B 18 2.936 -6.224 -4.593 1.00 0.00 H new ATOM 0 HA VAL B 18 5.094 -7.252 -2.826 1.00 0.00 H new ATOM 0 HB VAL B 18 4.212 -4.769 -3.350 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.459 -4.059 -1.754 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.841 -5.290 -2.882 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.267 -5.744 -1.215 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.844 -4.111 -1.033 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.662 -5.802 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.942 -5.362 -1.663 1.00 0.00 H new ATOM 599 N CYS B 19 1.984 -8.020 -2.479 1.00 0.00 N ATOM 600 CA CYS B 19 1.058 -8.862 -1.669 1.00 0.00 C ATOM 601 C CYS B 19 0.035 -9.542 -2.592 1.00 0.00 C ATOM 602 O CYS B 19 -1.158 -9.350 -2.446 1.00 0.00 O ATOM 603 CB CYS B 19 0.357 -7.860 -0.752 1.00 0.00 C ATOM 604 SG CYS B 19 1.109 -7.912 0.894 1.00 0.00 S ATOM 0 H CYS B 19 1.593 -7.667 -3.353 1.00 0.00 H new ATOM 0 HA CYS B 19 1.569 -9.651 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.436 -6.855 -1.167 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.705 -8.095 -0.685 1.00 0.00 H new ATOM 609 N GLY B 20 0.479 -10.312 -3.559 1.00 0.00 N ATOM 610 CA GLY B 20 -0.483 -10.960 -4.488 1.00 0.00 C ATOM 611 C GLY B 20 -1.126 -12.179 -3.830 1.00 0.00 C ATOM 612 O GLY B 20 -2.267 -12.147 -3.425 1.00 0.00 O ATOM 0 H GLY B 20 1.462 -10.515 -3.739 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.255 -10.247 -4.777 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.031 -11.261 -5.401 1.00 0.00 H new ATOM 616 N GLU B 21 -0.408 -13.255 -3.734 1.00 0.00 N ATOM 617 CA GLU B 21 -0.984 -14.484 -3.111 1.00 0.00 C ATOM 618 C GLU B 21 -1.777 -14.129 -1.851 1.00 0.00 C ATOM 619 O GLU B 21 -2.696 -14.825 -1.467 1.00 0.00 O ATOM 620 CB GLU B 21 0.220 -15.356 -2.756 1.00 0.00 C ATOM 621 CG GLU B 21 0.012 -16.767 -3.312 1.00 0.00 C ATOM 622 CD GLU B 21 1.261 -17.606 -3.039 1.00 0.00 C ATOM 623 OE1 GLU B 21 2.224 -17.452 -3.769 1.00 0.00 O ATOM 624 OE2 GLU B 21 1.232 -18.387 -2.102 1.00 0.00 O ATOM 0 H GLU B 21 0.555 -13.343 -4.059 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.674 -14.994 -3.783 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.131 -14.922 -3.169 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.347 -15.395 -1.674 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.859 -17.229 -2.847 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.184 -16.723 -4.383 1.00 0.00 H new ATOM 631 N ARG B 22 -1.429 -13.054 -1.205 1.00 0.00 N ATOM 632 CA ARG B 22 -2.161 -12.658 0.037 1.00 0.00 C ATOM 633 C ARG B 22 -3.369 -11.780 -0.306 1.00 0.00 C ATOM 634 O ARG B 22 -4.220 -11.527 0.524 1.00 0.00 O ATOM 635 CB ARG B 22 -1.147 -11.870 0.866 1.00 0.00 C ATOM 636 CG ARG B 22 -0.006 -12.796 1.286 1.00 0.00 C ATOM 637 CD ARG B 22 -0.544 -13.871 2.234 1.00 0.00 C ATOM 638 NE ARG B 22 0.665 -14.436 2.895 1.00 0.00 N ATOM 639 CZ ARG B 22 1.058 -15.646 2.608 1.00 0.00 C ATOM 640 NH1 ARG B 22 0.277 -16.663 2.852 1.00 0.00 N ATOM 641 NH2 ARG B 22 2.237 -15.840 2.081 1.00 0.00 N ATOM 0 H ARG B 22 -0.670 -12.430 -1.480 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.545 -13.524 0.576 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.757 -11.034 0.285 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.630 -11.448 1.747 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.441 -13.261 0.408 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.780 -12.223 1.778 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.232 -13.445 2.965 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.093 -14.640 1.690 1.00 0.00 H new ATOM 0 HE ARG B 22 1.185 -13.877 3.571 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.642 -16.512 3.268 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.586 -17.609 2.627 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.849 -15.046 1.894 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.546 -16.786 1.856 1.00 0.00 H new ATOM 655 N GLY B 23 -3.453 -11.316 -1.520 1.00 0.00 N ATOM 656 CA GLY B 23 -4.605 -10.459 -1.916 1.00 0.00 C ATOM 657 C GLY B 23 -4.705 -9.260 -0.971 1.00 0.00 C ATOM 658 O GLY B 23 -3.956 -9.140 -0.022 1.00 0.00 O ATOM 0 H GLY B 23 -2.772 -11.493 -2.258 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.479 -10.115 -2.943 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.528 -11.037 -1.884 1.00 0.00 H new ATOM 662 N PHE B 24 -5.628 -8.373 -1.222 1.00 0.00 N ATOM 663 CA PHE B 24 -5.780 -7.186 -0.337 1.00 0.00 C ATOM 664 C PHE B 24 -7.168 -6.574 -0.512 1.00 0.00 C ATOM 665 O PHE B 24 -8.057 -7.173 -1.084 1.00 0.00 O ATOM 666 CB PHE B 24 -4.698 -6.198 -0.785 1.00 0.00 C ATOM 667 CG PHE B 24 -4.639 -6.146 -2.295 1.00 0.00 C ATOM 668 CD1 PHE B 24 -5.519 -5.320 -3.008 1.00 0.00 C ATOM 669 CD2 PHE B 24 -3.699 -6.925 -2.982 1.00 0.00 C ATOM 670 CE1 PHE B 24 -5.458 -5.273 -4.410 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.637 -6.878 -4.380 1.00 0.00 C ATOM 672 CZ PHE B 24 -4.517 -6.053 -5.094 1.00 0.00 C ATOM 0 H PHE B 24 -6.283 -8.420 -2.002 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.674 -7.447 0.716 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.912 -5.206 -0.387 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.730 -6.500 -0.385 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.244 -4.720 -2.479 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.022 -7.562 -2.433 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.135 -4.637 -4.960 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.911 -7.478 -4.908 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.469 -6.019 -6.172 1.00 0.00 H new ATOM 682 N PHE B 25 -7.360 -5.382 -0.025 1.00 0.00 N ATOM 683 CA PHE B 25 -8.690 -4.729 -0.162 1.00 0.00 C ATOM 684 C PHE B 25 -8.527 -3.213 -0.291 1.00 0.00 C ATOM 685 O PHE B 25 -8.576 -2.487 0.683 1.00 0.00 O ATOM 686 CB PHE B 25 -9.441 -5.082 1.120 1.00 0.00 C ATOM 687 CG PHE B 25 -10.814 -4.459 1.080 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.840 -5.072 0.349 1.00 0.00 C ATOM 689 CD2 PHE B 25 -11.061 -3.265 1.769 1.00 0.00 C ATOM 690 CE1 PHE B 25 -13.114 -4.492 0.308 1.00 0.00 C ATOM 691 CE2 PHE B 25 -12.336 -2.684 1.730 1.00 0.00 C ATOM 692 CZ PHE B 25 -13.363 -3.297 0.998 1.00 0.00 C ATOM 0 H PHE B 25 -6.653 -4.831 0.462 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.224 -5.065 -1.051 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.523 -6.164 1.221 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.890 -4.721 1.989 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.648 -5.992 -0.183 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.269 -2.792 2.330 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.905 -4.965 -0.255 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.527 -1.765 2.263 1.00 0.00 H new ATOM 0 HZ PHE B 25 -14.345 -2.849 0.966 1.00 0.00 H new ATOM 702 N TYR B 26 -8.336 -2.731 -1.486 1.00 0.00 N ATOM 703 CA TYR B 26 -8.174 -1.264 -1.682 1.00 0.00 C ATOM 704 C TYR B 26 -9.049 -0.809 -2.857 1.00 0.00 C ATOM 705 O TYR B 26 -9.040 -1.404 -3.917 1.00 0.00 O ATOM 706 CB TYR B 26 -6.668 -1.074 -1.954 1.00 0.00 C ATOM 707 CG TYR B 26 -6.412 -0.739 -3.406 1.00 0.00 C ATOM 708 CD1 TYR B 26 -6.646 0.562 -3.869 1.00 0.00 C ATOM 709 CD2 TYR B 26 -5.942 -1.723 -4.286 1.00 0.00 C ATOM 710 CE1 TYR B 26 -6.411 0.882 -5.210 1.00 0.00 C ATOM 711 CE2 TYR B 26 -5.707 -1.403 -5.630 1.00 0.00 C ATOM 712 CZ TYR B 26 -5.942 -0.100 -6.092 1.00 0.00 C ATOM 713 OH TYR B 26 -5.711 0.218 -7.414 1.00 0.00 O ATOM 0 H TYR B 26 -8.285 -3.290 -2.337 1.00 0.00 H new ATOM 0 HA TYR B 26 -8.488 -0.667 -0.826 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.279 -0.277 -1.320 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.130 -1.984 -1.688 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.008 1.319 -3.189 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.761 -2.726 -3.929 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.591 1.886 -5.565 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.345 -2.160 -6.310 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.466 -0.085 -7.960 1.00 0.00 H new