USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 361 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 111:sc= 1.2! USER MOD Set 1.2: A 12 SER OG : rot -100:sc= 1.18 USER MOD Single : A 5 GLN : amide:sc= -0.0536 K(o=-0.054,f=-5.6!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -52:sc= -6.47! USER MOD Single : A 11 SER OG : rot 180:sc= 0.0017 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.581 X(o=-0.58,f=-0.87) USER MOD Single : A 18 ASN : amide:sc= -0.196 K(o=-0.2,f=-0.96) USER MOD Single : A 19 TYR OH : rot -99:sc= -0.709 USER MOD Single : A 21 ASN : amide:sc= -3.6! K(o=-3.6!,f=-2.1) USER MOD Single : B 1 PHE N :NH3+ 170:sc= -0.0215 (180deg=-0.236) USER MOD Single : B 3 ASN : amide:sc= -0.0126 X(o=-0.013,f=-0.18) USER MOD Single : B 4 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.35) USER MOD Single : B 5 HIS : no HD1:sc= -2.89! K(o=-2.9!,f=-1.6) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -167:sc= -1.39 USER MOD Single : B 27 THR OG1 : rot 4:sc= 0.589! USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.321 4.532 9.276 1.00 0.00 N ATOM 11 CA ILE A 2 -2.611 4.480 7.969 1.00 0.00 C ATOM 12 C ILE A 2 -3.601 4.791 6.839 1.00 0.00 C ATOM 13 O ILE A 2 -4.675 4.230 6.776 1.00 0.00 O ATOM 14 CB ILE A 2 -1.989 3.083 7.782 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.632 3.225 7.089 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.901 2.184 6.935 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.465 2.666 7.998 1.00 0.00 C ATOM 0 HA ILE A 2 -1.813 5.223 7.947 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.866 2.623 8.763 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.639 2.691 6.139 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.434 4.273 6.864 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.439 1.204 6.818 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.865 2.074 7.431 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.047 2.636 5.954 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.432 2.767 7.505 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.477 3.220 8.937 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.269 1.613 8.200 1.00 0.00 H new ATOM 29 N VAL A 3 -3.241 5.677 5.949 1.00 0.00 N ATOM 30 CA VAL A 3 -4.151 6.026 4.818 1.00 0.00 C ATOM 31 C VAL A 3 -5.225 7.007 5.305 1.00 0.00 C ATOM 32 O VAL A 3 -5.249 7.383 6.459 1.00 0.00 O ATOM 33 CB VAL A 3 -4.782 4.735 4.251 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.211 4.518 4.766 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.814 4.825 2.727 1.00 0.00 C ATOM 0 H VAL A 3 -2.352 6.177 5.956 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.588 6.511 4.020 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.174 3.893 4.581 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.615 3.599 4.342 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.198 4.441 5.853 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.836 5.360 4.470 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.258 3.917 2.318 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.409 5.687 2.426 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.798 4.935 2.348 1.00 0.00 H new ATOM 45 N GLU A 4 -6.107 7.421 4.426 1.00 0.00 N ATOM 46 CA GLU A 4 -7.192 8.377 4.816 1.00 0.00 C ATOM 47 C GLU A 4 -6.684 9.819 4.736 1.00 0.00 C ATOM 48 O GLU A 4 -7.453 10.757 4.808 1.00 0.00 O ATOM 49 CB GLU A 4 -7.663 8.080 6.243 1.00 0.00 C ATOM 50 CG GLU A 4 -9.024 8.734 6.481 1.00 0.00 C ATOM 51 CD GLU A 4 -9.638 8.174 7.765 1.00 0.00 C ATOM 52 OE1 GLU A 4 -10.110 7.050 7.731 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.622 8.878 8.761 1.00 0.00 O ATOM 0 H GLU A 4 -6.121 7.135 3.447 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.027 8.255 4.126 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.734 7.003 6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.936 8.457 6.962 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.912 9.815 6.560 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.685 8.543 5.635 1.00 0.00 H new ATOM 60 N GLN A 5 -5.404 10.013 4.582 1.00 0.00 N ATOM 61 CA GLN A 5 -4.875 11.405 4.493 1.00 0.00 C ATOM 62 C GLN A 5 -4.335 11.644 3.085 1.00 0.00 C ATOM 63 O GLN A 5 -4.968 12.272 2.260 1.00 0.00 O ATOM 64 CB GLN A 5 -3.751 11.638 5.522 1.00 0.00 C ATOM 65 CG GLN A 5 -3.504 10.383 6.373 1.00 0.00 C ATOM 66 CD GLN A 5 -2.412 9.531 5.722 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.685 8.739 4.843 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.175 9.661 6.122 1.00 0.00 N ATOM 0 H GLN A 5 -4.704 9.274 4.514 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.685 12.101 4.710 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.833 11.915 5.004 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.016 12.473 6.170 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.205 10.668 7.382 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.424 9.806 6.464 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.945 10.326 6.860 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.439 9.097 5.696 1.00 0.00 H new ATOM 77 N SER A 6 -3.177 11.132 2.805 1.00 0.00 N ATOM 78 CA SER A 6 -2.585 11.305 1.449 1.00 0.00 C ATOM 79 C SER A 6 -2.589 9.961 0.740 1.00 0.00 C ATOM 80 O SER A 6 -1.848 9.723 -0.207 1.00 0.00 O ATOM 81 CB SER A 6 -1.150 11.816 1.575 1.00 0.00 C ATOM 82 OG SER A 6 -1.006 12.512 2.805 1.00 0.00 O ATOM 0 H SER A 6 -2.607 10.596 3.459 1.00 0.00 H new ATOM 0 HA SER A 6 -3.169 12.027 0.879 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.450 10.982 1.532 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.912 12.476 0.741 1.00 0.00 H new ATOM 0 HG SER A 6 -0.086 12.840 2.890 1.00 0.00 H new ATOM 88 N CYS A 7 -3.393 9.038 1.186 1.00 0.00 N ATOM 89 CA CYS A 7 -3.386 7.737 0.489 1.00 0.00 C ATOM 90 C CYS A 7 -1.961 7.119 0.643 1.00 0.00 C ATOM 91 O CYS A 7 -1.720 5.985 0.308 1.00 0.00 O ATOM 92 CB CYS A 7 -3.708 8.087 -0.968 1.00 0.00 C ATOM 93 SG CYS A 7 -4.741 6.881 -1.852 1.00 0.00 S ATOM 0 H CYS A 7 -4.032 9.127 1.976 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.098 7.009 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.211 9.054 -0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.770 8.203 -1.511 1.00 0.00 H new ATOM 98 N THR A 8 -1.028 7.858 1.216 1.00 0.00 N ATOM 99 CA THR A 8 0.356 7.349 1.464 1.00 0.00 C ATOM 100 C THR A 8 0.860 6.410 0.343 1.00 0.00 C ATOM 101 O THR A 8 0.996 6.819 -0.793 1.00 0.00 O ATOM 102 CB THR A 8 0.330 6.647 2.813 1.00 0.00 C ATOM 103 OG1 THR A 8 1.521 5.899 3.023 1.00 0.00 O ATOM 104 CG2 THR A 8 -0.900 5.750 2.842 1.00 0.00 C ATOM 0 H THR A 8 -1.180 8.817 1.527 1.00 0.00 H new ATOM 0 HA THR A 8 1.060 8.181 1.468 1.00 0.00 H new ATOM 0 HB THR A 8 0.278 7.379 3.619 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.051 6.320 3.732 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.949 5.230 3.799 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.796 6.357 2.713 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.837 5.020 2.035 1.00 0.00 H new ATOM 112 N SER A 9 1.177 5.171 0.653 1.00 0.00 N ATOM 113 CA SER A 9 1.716 4.247 -0.386 1.00 0.00 C ATOM 114 C SER A 9 3.116 4.705 -0.797 1.00 0.00 C ATOM 115 O SER A 9 3.658 4.244 -1.782 1.00 0.00 O ATOM 116 CB SER A 9 0.833 4.263 -1.622 1.00 0.00 C ATOM 117 OG SER A 9 0.678 2.940 -2.107 1.00 0.00 O ATOM 0 H SER A 9 1.083 4.765 1.584 1.00 0.00 H new ATOM 0 HA SER A 9 1.745 3.241 0.032 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.140 4.690 -1.381 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.277 4.895 -2.392 1.00 0.00 H new ATOM 0 HG SER A 9 1.560 2.529 -2.224 1.00 0.00 H new ATOM 123 N ILE A 10 3.704 5.622 -0.074 1.00 0.00 N ATOM 124 CA ILE A 10 5.061 6.102 -0.476 1.00 0.00 C ATOM 125 C ILE A 10 6.096 5.805 0.615 1.00 0.00 C ATOM 126 O ILE A 10 7.004 5.023 0.421 1.00 0.00 O ATOM 127 CB ILE A 10 5.007 7.613 -0.731 1.00 0.00 C ATOM 128 CG1 ILE A 10 3.791 7.945 -1.599 1.00 0.00 C ATOM 129 CG2 ILE A 10 6.277 8.064 -1.455 1.00 0.00 C ATOM 130 CD1 ILE A 10 3.981 7.349 -2.994 1.00 0.00 C ATOM 0 H ILE A 10 3.313 6.054 0.763 1.00 0.00 H new ATOM 0 HA ILE A 10 5.360 5.578 -1.384 1.00 0.00 H new ATOM 0 HB ILE A 10 4.930 8.131 0.225 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.885 7.546 -1.142 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.664 9.025 -1.668 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.232 9.138 -1.633 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.147 7.834 -0.840 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.358 7.541 -2.408 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.115 7.586 -3.612 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.878 7.769 -3.450 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.086 6.267 -2.916 1.00 0.00 H new ATOM 142 N SER A 11 5.986 6.431 1.751 1.00 0.00 N ATOM 143 CA SER A 11 6.983 6.179 2.831 1.00 0.00 C ATOM 144 C SER A 11 6.320 5.377 3.948 1.00 0.00 C ATOM 145 O SER A 11 6.395 5.731 5.108 1.00 0.00 O ATOM 146 CB SER A 11 7.480 7.515 3.385 1.00 0.00 C ATOM 147 OG SER A 11 6.366 8.358 3.649 1.00 0.00 O ATOM 0 H SER A 11 5.254 7.103 1.980 1.00 0.00 H new ATOM 0 HA SER A 11 7.827 5.618 2.430 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.052 7.353 4.298 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.150 7.992 2.670 1.00 0.00 H new ATOM 0 HG SER A 11 6.681 9.215 4.006 1.00 0.00 H new ATOM 153 N SER A 12 5.669 4.298 3.609 1.00 0.00 N ATOM 154 CA SER A 12 5.006 3.482 4.636 1.00 0.00 C ATOM 155 C SER A 12 4.694 2.100 4.064 1.00 0.00 C ATOM 156 O SER A 12 4.021 1.315 4.701 1.00 0.00 O ATOM 157 CB SER A 12 3.709 4.163 5.072 1.00 0.00 C ATOM 158 OG SER A 12 2.675 3.837 4.154 1.00 0.00 O ATOM 0 H SER A 12 5.574 3.953 2.654 1.00 0.00 H new ATOM 0 HA SER A 12 5.664 3.377 5.498 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.435 3.839 6.076 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.848 5.243 5.112 1.00 0.00 H new ATOM 0 HG SER A 12 2.551 4.578 3.525 1.00 0.00 H new ATOM 164 N LEU A 13 5.161 1.763 2.875 1.00 0.00 N ATOM 165 CA LEU A 13 4.830 0.406 2.388 1.00 0.00 C ATOM 166 C LEU A 13 5.735 -0.580 3.088 1.00 0.00 C ATOM 167 O LEU A 13 5.428 -1.752 3.178 1.00 0.00 O ATOM 168 CB LEU A 13 4.867 0.225 0.859 1.00 0.00 C ATOM 169 CG LEU A 13 5.914 1.082 0.184 1.00 0.00 C ATOM 170 CD1 LEU A 13 5.330 2.464 0.072 1.00 0.00 C ATOM 171 CD2 LEU A 13 7.224 1.107 0.980 1.00 0.00 C ATOM 0 H LEU A 13 5.728 2.346 2.259 1.00 0.00 H new ATOM 0 HA LEU A 13 3.784 0.224 2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.060 -0.823 0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.887 0.467 0.447 1.00 0.00 H new ATOM 0 HG LEU A 13 6.163 0.677 -0.797 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.050 3.125 -0.411 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.417 2.426 -0.522 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.100 2.844 1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.952 1.733 0.463 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.038 1.512 1.975 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.615 0.094 1.069 1.00 0.00 H new ATOM 183 N TYR A 14 6.795 -0.112 3.696 1.00 0.00 N ATOM 184 CA TYR A 14 7.600 -1.054 4.499 1.00 0.00 C ATOM 185 C TYR A 14 6.575 -1.652 5.459 1.00 0.00 C ATOM 186 O TYR A 14 6.644 -2.796 5.866 1.00 0.00 O ATOM 187 CB TYR A 14 8.689 -0.304 5.274 1.00 0.00 C ATOM 188 CG TYR A 14 9.758 -1.275 5.719 1.00 0.00 C ATOM 189 CD1 TYR A 14 10.646 -1.819 4.782 1.00 0.00 C ATOM 190 CD2 TYR A 14 9.860 -1.632 7.070 1.00 0.00 C ATOM 191 CE1 TYR A 14 11.637 -2.719 5.197 1.00 0.00 C ATOM 192 CE2 TYR A 14 10.851 -2.532 7.485 1.00 0.00 C ATOM 193 CZ TYR A 14 11.739 -3.076 6.548 1.00 0.00 C ATOM 194 OH TYR A 14 12.716 -3.963 6.957 1.00 0.00 O ATOM 0 H TYR A 14 7.124 0.853 3.669 1.00 0.00 H new ATOM 0 HA TYR A 14 8.115 -1.803 3.898 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.127 0.471 4.646 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.254 0.195 6.140 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.567 -1.545 3.740 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.175 -1.213 7.792 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.322 -3.138 4.475 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.930 -2.806 8.527 1.00 0.00 H new ATOM 0 HH TYR A 14 12.648 -4.101 7.925 1.00 0.00 H new ATOM 204 N GLN A 15 5.559 -0.860 5.742 1.00 0.00 N ATOM 205 CA GLN A 15 4.436 -1.330 6.598 1.00 0.00 C ATOM 206 C GLN A 15 3.540 -2.191 5.709 1.00 0.00 C ATOM 207 O GLN A 15 3.039 -3.224 6.099 1.00 0.00 O ATOM 208 CB GLN A 15 3.650 -0.118 7.101 1.00 0.00 C ATOM 209 CG GLN A 15 3.581 -0.145 8.630 1.00 0.00 C ATOM 210 CD GLN A 15 4.993 -0.275 9.205 1.00 0.00 C ATOM 211 OE1 GLN A 15 5.362 -1.316 9.714 1.00 0.00 O ATOM 212 NE2 GLN A 15 5.804 0.746 9.147 1.00 0.00 N ATOM 0 H GLN A 15 5.468 0.100 5.408 1.00 0.00 H new ATOM 0 HA GLN A 15 4.795 -1.896 7.458 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.128 0.802 6.765 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.644 -0.126 6.682 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.110 0.766 8.999 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.964 -0.980 8.962 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.495 1.619 8.720 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.747 0.671 9.529 1.00 0.00 H new ATOM 221 N LEU A 16 3.384 -1.750 4.493 1.00 0.00 N ATOM 222 CA LEU A 16 2.578 -2.479 3.469 1.00 0.00 C ATOM 223 C LEU A 16 3.165 -3.876 3.258 1.00 0.00 C ATOM 224 O LEU A 16 2.554 -4.725 2.640 1.00 0.00 O ATOM 225 CB LEU A 16 2.648 -1.665 2.175 1.00 0.00 C ATOM 226 CG LEU A 16 1.542 -2.047 1.215 1.00 0.00 C ATOM 227 CD1 LEU A 16 0.216 -1.483 1.714 1.00 0.00 C ATOM 228 CD2 LEU A 16 1.842 -1.427 -0.147 1.00 0.00 C ATOM 0 H LEU A 16 3.797 -0.882 4.153 1.00 0.00 H new ATOM 0 HA LEU A 16 1.542 -2.593 3.787 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.577 -0.603 2.409 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.615 -1.822 1.698 1.00 0.00 H new ATOM 0 HG LEU A 16 1.481 -3.133 1.142 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.580 -1.758 1.022 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.004 -1.890 2.701 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.283 -0.397 1.776 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.053 -1.694 -0.850 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.890 -0.342 -0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.797 -1.801 -0.515 1.00 0.00 H new ATOM 240 N GLU A 17 4.339 -4.135 3.780 1.00 0.00 N ATOM 241 CA GLU A 17 4.935 -5.490 3.614 1.00 0.00 C ATOM 242 C GLU A 17 4.110 -6.505 4.417 1.00 0.00 C ATOM 243 O GLU A 17 4.340 -7.696 4.347 1.00 0.00 O ATOM 244 CB GLU A 17 6.381 -5.490 4.125 1.00 0.00 C ATOM 245 CG GLU A 17 7.309 -6.045 3.039 1.00 0.00 C ATOM 246 CD GLU A 17 7.641 -7.508 3.343 1.00 0.00 C ATOM 247 OE1 GLU A 17 8.602 -7.742 4.059 1.00 0.00 O ATOM 248 OE2 GLU A 17 6.929 -8.371 2.855 1.00 0.00 O ATOM 0 H GLU A 17 4.904 -3.471 4.309 1.00 0.00 H new ATOM 0 HA GLU A 17 4.929 -5.761 2.558 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.683 -4.478 4.393 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.458 -6.095 5.028 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.831 -5.966 2.063 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.225 -5.456 2.994 1.00 0.00 H new ATOM 255 N ASN A 18 3.152 -6.043 5.185 1.00 0.00 N ATOM 256 CA ASN A 18 2.322 -6.983 5.995 1.00 0.00 C ATOM 257 C ASN A 18 0.892 -7.010 5.471 1.00 0.00 C ATOM 258 O ASN A 18 -0.009 -7.516 6.112 1.00 0.00 O ATOM 259 CB ASN A 18 2.334 -6.550 7.464 1.00 0.00 C ATOM 260 CG ASN A 18 2.527 -7.780 8.355 1.00 0.00 C ATOM 261 OD1 ASN A 18 3.325 -8.646 8.050 1.00 0.00 O ATOM 262 ND2 ASN A 18 1.828 -7.896 9.452 1.00 0.00 N ATOM 0 H ASN A 18 2.911 -5.057 5.284 1.00 0.00 H new ATOM 0 HA ASN A 18 2.742 -7.985 5.914 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.136 -5.833 7.637 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.399 -6.049 7.715 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.952 -8.712 10.052 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.158 -7.171 9.709 1.00 0.00 H new ATOM 269 N TYR A 19 0.678 -6.477 4.310 1.00 0.00 N ATOM 270 CA TYR A 19 -0.686 -6.473 3.731 1.00 0.00 C ATOM 271 C TYR A 19 -0.850 -7.714 2.857 1.00 0.00 C ATOM 272 O TYR A 19 -1.923 -8.273 2.728 1.00 0.00 O ATOM 273 CB TYR A 19 -0.842 -5.218 2.889 1.00 0.00 C ATOM 274 CG TYR A 19 -0.932 -4.020 3.798 1.00 0.00 C ATOM 275 CD1 TYR A 19 0.013 -3.814 4.821 1.00 0.00 C ATOM 276 CD2 TYR A 19 -1.968 -3.111 3.613 1.00 0.00 C ATOM 277 CE1 TYR A 19 -0.093 -2.689 5.648 1.00 0.00 C ATOM 278 CE2 TYR A 19 -2.078 -1.988 4.440 1.00 0.00 C ATOM 279 CZ TYR A 19 -1.140 -1.776 5.459 1.00 0.00 C ATOM 280 OH TYR A 19 -1.247 -0.670 6.276 1.00 0.00 O ATOM 0 H TYR A 19 1.395 -6.040 3.731 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.443 -6.484 4.515 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.005 -5.113 2.211 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.737 -5.289 2.271 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.816 -4.521 4.967 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.691 -3.273 2.827 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.632 -2.525 6.432 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.885 -1.285 4.293 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.912 -0.843 6.975 1.00 0.00 H new ATOM 290 N CYS A 20 0.220 -8.142 2.258 1.00 0.00 N ATOM 291 CA CYS A 20 0.165 -9.351 1.390 1.00 0.00 C ATOM 292 C CYS A 20 -0.507 -10.490 2.156 1.00 0.00 C ATOM 293 O CYS A 20 -0.735 -10.399 3.345 1.00 0.00 O ATOM 294 CB CYS A 20 1.581 -9.778 0.969 1.00 0.00 C ATOM 295 SG CYS A 20 2.801 -9.312 2.225 1.00 0.00 S ATOM 0 H CYS A 20 1.139 -7.705 2.331 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.409 -9.117 0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.608 -10.856 0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.837 -9.312 0.018 1.00 0.00 H new ATOM 300 N ASN A 21 -0.833 -11.560 1.483 1.00 0.00 N ATOM 301 CA ASN A 21 -1.497 -12.704 2.174 1.00 0.00 C ATOM 302 C ASN A 21 -0.821 -12.951 3.525 1.00 0.00 C ATOM 303 O ASN A 21 0.392 -13.072 3.544 1.00 0.00 O ATOM 304 CB ASN A 21 -1.381 -13.963 1.312 1.00 0.00 C ATOM 305 CG ASN A 21 -1.635 -13.605 -0.153 1.00 0.00 C ATOM 306 OD1 ASN A 21 -2.563 -12.883 -0.461 1.00 0.00 O ATOM 307 ND2 ASN A 21 -0.843 -14.081 -1.074 1.00 0.00 N ATOM 308 OXT ASN A 21 -1.529 -13.012 4.516 1.00 0.00 O ATOM 0 H ASN A 21 -0.669 -11.692 0.485 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.549 -12.466 2.331 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.390 -14.402 1.423 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.100 -14.711 1.644 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.002 -13.847 -2.054 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.065 -14.687 -0.814 1.00 0.00 H new ATOM 316 N PHE B 1 8.750 5.272 -4.741 1.00 0.00 N ATOM 317 CA PHE B 1 8.941 6.155 -3.555 1.00 0.00 C ATOM 318 C PHE B 1 8.790 7.618 -3.978 1.00 0.00 C ATOM 319 O PHE B 1 9.377 8.508 -3.393 1.00 0.00 O ATOM 320 CB PHE B 1 10.339 5.931 -2.975 1.00 0.00 C ATOM 321 CG PHE B 1 10.228 5.537 -1.520 1.00 0.00 C ATOM 322 CD1 PHE B 1 9.587 4.342 -1.164 1.00 0.00 C ATOM 323 CD2 PHE B 1 10.767 6.365 -0.527 1.00 0.00 C ATOM 324 CE1 PHE B 1 9.485 3.977 0.186 1.00 0.00 C ATOM 325 CE2 PHE B 1 10.665 6.000 0.823 1.00 0.00 C ATOM 326 CZ PHE B 1 10.024 4.806 1.179 1.00 0.00 C ATOM 0 H1 PHE B 1 9.017 4.298 -4.495 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.752 5.294 -5.033 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.347 5.608 -5.523 1.00 0.00 H new ATOM 0 HA PHE B 1 8.192 5.918 -2.799 1.00 0.00 H new ATOM 0 HB2 PHE B 1 10.855 5.151 -3.535 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.934 6.839 -3.072 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.172 3.703 -1.929 1.00 0.00 H new ATOM 0 HD2 PHE B 1 11.261 7.285 -0.801 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.991 3.057 0.461 1.00 0.00 H new ATOM 0 HE2 PHE B 1 11.080 6.639 1.588 1.00 0.00 H new ATOM 0 HZ PHE B 1 9.945 4.525 2.219 1.00 0.00 H new ATOM 338 N VAL B 2 8.004 7.875 -4.989 1.00 0.00 N ATOM 339 CA VAL B 2 7.810 9.281 -5.448 1.00 0.00 C ATOM 340 C VAL B 2 6.313 9.592 -5.500 1.00 0.00 C ATOM 341 O VAL B 2 5.484 8.718 -5.346 1.00 0.00 O ATOM 342 CB VAL B 2 8.420 9.455 -6.841 1.00 0.00 C ATOM 343 CG1 VAL B 2 9.899 9.069 -6.801 1.00 0.00 C ATOM 344 CG2 VAL B 2 7.685 8.555 -7.836 1.00 0.00 C ATOM 0 H VAL B 2 7.488 7.172 -5.517 1.00 0.00 H new ATOM 0 HA VAL B 2 8.301 9.963 -4.754 1.00 0.00 H new ATOM 0 HB VAL B 2 8.324 10.495 -7.152 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.334 9.193 -7.793 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.423 9.710 -6.092 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.995 8.029 -6.490 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.119 8.679 -8.828 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.781 7.515 -7.525 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.631 8.829 -7.865 1.00 0.00 H new ATOM 354 N ASN B 3 5.959 10.830 -5.713 1.00 0.00 N ATOM 355 CA ASN B 3 4.514 11.190 -5.772 1.00 0.00 C ATOM 356 C ASN B 3 3.814 10.703 -4.503 1.00 0.00 C ATOM 357 O ASN B 3 4.396 10.021 -3.683 1.00 0.00 O ATOM 358 CB ASN B 3 3.877 10.526 -6.994 1.00 0.00 C ATOM 359 CG ASN B 3 4.298 11.277 -8.257 1.00 0.00 C ATOM 360 OD1 ASN B 3 4.112 12.473 -8.357 1.00 0.00 O ATOM 361 ND2 ASN B 3 4.862 10.620 -9.233 1.00 0.00 N ATOM 0 H ASN B 3 6.607 11.606 -5.848 1.00 0.00 H new ATOM 0 HA ASN B 3 4.410 12.272 -5.849 1.00 0.00 H new ATOM 0 HB2 ASN B 3 4.187 9.483 -7.058 1.00 0.00 H new ATOM 0 HB3 ASN B 3 2.791 10.531 -6.900 1.00 0.00 H new ATOM 0 HD21 ASN B 3 5.147 11.111 -10.081 1.00 0.00 H new ATOM 0 HD22 ASN B 3 5.018 9.616 -9.148 1.00 0.00 H new ATOM 368 N GLN B 4 2.567 11.046 -4.334 1.00 0.00 N ATOM 369 CA GLN B 4 1.832 10.601 -3.118 1.00 0.00 C ATOM 370 C GLN B 4 0.356 10.383 -3.463 1.00 0.00 C ATOM 371 O GLN B 4 -0.024 10.375 -4.617 1.00 0.00 O ATOM 372 CB GLN B 4 1.968 11.661 -2.024 1.00 0.00 C ATOM 373 CG GLN B 4 2.066 10.976 -0.661 1.00 0.00 C ATOM 374 CD GLN B 4 3.248 11.557 0.118 1.00 0.00 C ATOM 375 OE1 GLN B 4 3.478 12.750 0.094 1.00 0.00 O ATOM 376 NE2 GLN B 4 4.012 10.759 0.811 1.00 0.00 N ATOM 0 H GLN B 4 2.026 11.615 -4.985 1.00 0.00 H new ATOM 0 HA GLN B 4 2.253 9.663 -2.757 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.854 12.270 -2.201 1.00 0.00 H new ATOM 0 HB3 GLN B 4 1.110 12.333 -2.045 1.00 0.00 H new ATOM 0 HG2 GLN B 4 1.142 11.121 -0.102 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.195 9.901 -0.791 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.819 9.758 0.831 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.803 11.136 1.333 1.00 0.00 H new ATOM 385 N HIS B 5 -0.476 10.187 -2.478 1.00 0.00 N ATOM 386 CA HIS B 5 -1.920 9.947 -2.764 1.00 0.00 C ATOM 387 C HIS B 5 -2.035 8.676 -3.608 1.00 0.00 C ATOM 388 O HIS B 5 -2.344 8.721 -4.782 1.00 0.00 O ATOM 389 CB HIS B 5 -2.498 11.135 -3.536 1.00 0.00 C ATOM 390 CG HIS B 5 -1.874 12.413 -3.042 1.00 0.00 C ATOM 391 ND1 HIS B 5 -2.367 13.076 -1.937 1.00 0.00 N ATOM 392 CD2 HIS B 5 -0.810 13.135 -3.511 1.00 0.00 C ATOM 393 CE1 HIS B 5 -1.601 14.165 -1.769 1.00 0.00 C ATOM 394 NE2 HIS B 5 -0.636 14.242 -2.708 1.00 0.00 N ATOM 0 H HIS B 5 -0.221 10.182 -1.490 1.00 0.00 H new ATOM 0 HA HIS B 5 -2.475 9.832 -1.833 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -2.308 11.015 -4.603 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -3.580 11.173 -3.407 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -0.206 12.879 -4.369 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -1.740 14.889 -0.980 1.00 0.00 H new ATOM 0 HE2 HIS B 5 0.074 14.968 -2.804 1.00 0.00 H new ATOM 402 N LEU B 6 -1.732 7.547 -3.026 1.00 0.00 N ATOM 403 CA LEU B 6 -1.762 6.270 -3.813 1.00 0.00 C ATOM 404 C LEU B 6 -2.724 5.213 -3.233 1.00 0.00 C ATOM 405 O LEU B 6 -3.442 4.565 -3.958 1.00 0.00 O ATOM 406 CB LEU B 6 -0.353 5.715 -3.765 1.00 0.00 C ATOM 407 CG LEU B 6 0.450 6.269 -4.930 1.00 0.00 C ATOM 408 CD1 LEU B 6 0.512 7.792 -4.801 1.00 0.00 C ATOM 409 CD2 LEU B 6 1.863 5.693 -4.879 1.00 0.00 C ATOM 0 H LEU B 6 -1.466 7.449 -2.046 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.115 6.487 -4.821 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.123 5.983 -2.822 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.378 4.626 -3.812 1.00 0.00 H new ATOM 0 HG LEU B 6 -0.018 5.998 -5.876 1.00 0.00 H new ATOM 0 HD11 LEU B 6 1.086 8.204 -5.631 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.498 8.200 -4.820 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.993 8.058 -3.860 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.446 6.086 -5.712 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.337 5.975 -3.939 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.816 4.606 -4.950 1.00 0.00 H new ATOM 421 N CYS B 7 -2.658 5.015 -1.948 1.00 0.00 N ATOM 422 CA CYS B 7 -3.477 3.970 -1.199 1.00 0.00 C ATOM 423 C CYS B 7 -4.459 3.163 -2.069 1.00 0.00 C ATOM 424 O CYS B 7 -4.499 1.959 -1.971 1.00 0.00 O ATOM 425 CB CYS B 7 -4.211 4.579 0.013 1.00 0.00 C ATOM 426 SG CYS B 7 -5.568 5.655 -0.492 1.00 0.00 S ATOM 0 H CYS B 7 -2.042 5.555 -1.339 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.734 3.253 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.598 3.778 0.643 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.504 5.146 0.618 1.00 0.00 H new ATOM 431 N GLY B 8 -5.251 3.773 -2.891 1.00 0.00 N ATOM 432 CA GLY B 8 -6.200 2.975 -3.732 1.00 0.00 C ATOM 433 C GLY B 8 -5.433 1.888 -4.516 1.00 0.00 C ATOM 434 O GLY B 8 -4.716 1.080 -3.961 1.00 0.00 O ATOM 0 H GLY B 8 -5.291 4.783 -3.025 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.957 2.511 -3.099 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.724 3.633 -4.426 1.00 0.00 H new ATOM 438 N SER B 9 -5.584 1.856 -5.811 1.00 0.00 N ATOM 439 CA SER B 9 -4.882 0.830 -6.628 1.00 0.00 C ATOM 440 C SER B 9 -3.367 1.047 -6.582 1.00 0.00 C ATOM 441 O SER B 9 -2.618 0.296 -7.170 1.00 0.00 O ATOM 442 CB SER B 9 -5.361 0.921 -8.076 1.00 0.00 C ATOM 443 OG SER B 9 -5.360 -0.379 -8.651 1.00 0.00 O ATOM 0 H SER B 9 -6.168 2.502 -6.341 1.00 0.00 H new ATOM 0 HA SER B 9 -5.108 -0.155 -6.220 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.363 1.348 -8.114 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.710 1.584 -8.646 1.00 0.00 H new ATOM 0 HG SER B 9 -5.668 -0.326 -9.580 1.00 0.00 H new ATOM 449 N ASP B 10 -2.895 2.052 -5.895 1.00 0.00 N ATOM 450 CA ASP B 10 -1.425 2.253 -5.838 1.00 0.00 C ATOM 451 C ASP B 10 -0.868 1.510 -4.620 1.00 0.00 C ATOM 452 O ASP B 10 0.121 0.831 -4.718 1.00 0.00 O ATOM 453 CB ASP B 10 -1.085 3.740 -5.773 1.00 0.00 C ATOM 454 CG ASP B 10 -1.267 4.364 -7.158 1.00 0.00 C ATOM 455 OD1 ASP B 10 -1.099 3.650 -8.133 1.00 0.00 O ATOM 456 OD2 ASP B 10 -1.570 5.544 -7.220 1.00 0.00 O ATOM 0 H ASP B 10 -3.455 2.731 -5.380 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.968 1.853 -6.743 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -1.729 4.240 -5.049 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -0.058 3.875 -5.433 1.00 0.00 H new ATOM 461 N LEU B 11 -1.506 1.569 -3.479 1.00 0.00 N ATOM 462 CA LEU B 11 -0.969 0.771 -2.335 1.00 0.00 C ATOM 463 C LEU B 11 -1.118 -0.689 -2.740 1.00 0.00 C ATOM 464 O LEU B 11 -0.362 -1.546 -2.346 1.00 0.00 O ATOM 465 CB LEU B 11 -1.770 1.039 -1.059 1.00 0.00 C ATOM 466 CG LEU B 11 -1.014 2.026 -0.168 1.00 0.00 C ATOM 467 CD1 LEU B 11 -1.834 2.306 1.090 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.328 1.430 0.232 1.00 0.00 C ATOM 0 H LEU B 11 -2.347 2.115 -3.292 1.00 0.00 H new ATOM 0 HA LEU B 11 0.068 1.035 -2.126 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.751 1.442 -1.313 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.938 0.106 -0.522 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.852 2.954 -0.716 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.296 3.009 1.726 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.797 2.733 0.809 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.995 1.375 1.634 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.865 2.135 0.867 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.165 0.501 0.779 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.917 1.226 -0.662 1.00 0.00 H new ATOM 480 N VAL B 12 -2.101 -0.951 -3.557 1.00 0.00 N ATOM 481 CA VAL B 12 -2.363 -2.331 -4.049 1.00 0.00 C ATOM 482 C VAL B 12 -1.271 -2.752 -5.047 1.00 0.00 C ATOM 483 O VAL B 12 -0.459 -3.609 -4.761 1.00 0.00 O ATOM 484 CB VAL B 12 -3.740 -2.321 -4.735 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.840 -3.458 -5.758 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.827 -2.504 -3.676 1.00 0.00 C ATOM 0 H VAL B 12 -2.749 -0.248 -3.912 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.353 -3.043 -3.224 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.870 -1.370 -5.251 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.821 -3.435 -6.233 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.067 -3.334 -6.516 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.704 -4.414 -5.253 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.806 -2.498 -4.155 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.679 -3.455 -3.164 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.772 -1.690 -2.953 1.00 0.00 H new ATOM 496 N GLU B 13 -1.249 -2.163 -6.215 1.00 0.00 N ATOM 497 CA GLU B 13 -0.208 -2.535 -7.221 1.00 0.00 C ATOM 498 C GLU B 13 1.167 -2.307 -6.603 1.00 0.00 C ATOM 499 O GLU B 13 2.028 -3.170 -6.602 1.00 0.00 O ATOM 500 CB GLU B 13 -0.364 -1.663 -8.469 1.00 0.00 C ATOM 501 CG GLU B 13 0.256 -2.377 -9.673 1.00 0.00 C ATOM 502 CD GLU B 13 1.735 -2.003 -9.784 1.00 0.00 C ATOM 503 OE1 GLU B 13 2.021 -0.951 -10.334 1.00 0.00 O ATOM 504 OE2 GLU B 13 2.557 -2.774 -9.318 1.00 0.00 O ATOM 0 H GLU B 13 -1.905 -1.442 -6.516 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.320 -3.581 -7.505 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.419 -1.462 -8.656 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.121 -0.699 -8.315 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.150 -3.456 -9.563 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.270 -2.097 -10.586 1.00 0.00 H new ATOM 511 N ALA B 14 1.371 -1.148 -6.066 1.00 0.00 N ATOM 512 CA ALA B 14 2.675 -0.848 -5.421 1.00 0.00 C ATOM 513 C ALA B 14 2.964 -1.952 -4.412 1.00 0.00 C ATOM 514 O ALA B 14 4.102 -2.262 -4.127 1.00 0.00 O ATOM 515 CB ALA B 14 2.615 0.506 -4.708 1.00 0.00 C ATOM 0 H ALA B 14 0.690 -0.389 -6.044 1.00 0.00 H new ATOM 0 HA ALA B 14 3.463 -0.802 -6.173 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.577 0.714 -4.240 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.387 1.289 -5.432 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.838 0.481 -3.944 1.00 0.00 H new ATOM 521 N LEU B 15 1.935 -2.570 -3.888 1.00 0.00 N ATOM 522 CA LEU B 15 2.161 -3.683 -2.922 1.00 0.00 C ATOM 523 C LEU B 15 2.830 -4.819 -3.693 1.00 0.00 C ATOM 524 O LEU B 15 3.769 -5.429 -3.250 1.00 0.00 O ATOM 525 CB LEU B 15 0.831 -4.200 -2.366 1.00 0.00 C ATOM 526 CG LEU B 15 0.888 -4.238 -0.840 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.285 -3.460 -0.273 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.794 -5.668 -0.340 1.00 0.00 C ATOM 0 H LEU B 15 0.958 -2.353 -4.086 1.00 0.00 H new ATOM 0 HA LEU B 15 2.773 -3.331 -2.092 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.015 -3.556 -2.693 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.626 -5.197 -2.756 1.00 0.00 H new ATOM 0 HG LEU B 15 1.833 -3.800 -0.519 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.246 -3.486 0.816 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.234 -2.426 -0.614 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.218 -3.909 -0.614 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.836 -5.676 0.749 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.147 -6.108 -0.670 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.625 -6.249 -0.740 1.00 0.00 H new ATOM 540 N TYR B 16 2.355 -5.103 -4.869 1.00 0.00 N ATOM 541 CA TYR B 16 2.993 -6.177 -5.668 1.00 0.00 C ATOM 542 C TYR B 16 4.502 -5.906 -5.659 1.00 0.00 C ATOM 543 O TYR B 16 5.313 -6.799 -5.810 1.00 0.00 O ATOM 544 CB TYR B 16 2.418 -6.144 -7.101 1.00 0.00 C ATOM 545 CG TYR B 16 3.521 -6.165 -8.139 1.00 0.00 C ATOM 546 CD1 TYR B 16 4.191 -4.980 -8.472 1.00 0.00 C ATOM 547 CD2 TYR B 16 3.870 -7.368 -8.766 1.00 0.00 C ATOM 548 CE1 TYR B 16 5.213 -4.999 -9.431 1.00 0.00 C ATOM 549 CE2 TYR B 16 4.891 -7.387 -9.725 1.00 0.00 C ATOM 550 CZ TYR B 16 5.562 -6.202 -10.058 1.00 0.00 C ATOM 551 OH TYR B 16 6.567 -6.222 -11.002 1.00 0.00 O ATOM 0 H TYR B 16 1.559 -4.642 -5.308 1.00 0.00 H new ATOM 0 HA TYR B 16 2.798 -7.167 -5.257 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.759 -7.000 -7.250 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.811 -5.248 -7.231 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.920 -4.052 -7.990 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.352 -8.281 -8.510 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.731 -4.087 -9.686 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.161 -8.315 -10.208 1.00 0.00 H new ATOM 0 HH TYR B 16 6.683 -7.136 -11.337 1.00 0.00 H new ATOM 561 N LEU B 17 4.872 -4.665 -5.474 1.00 0.00 N ATOM 562 CA LEU B 17 6.319 -4.305 -5.443 1.00 0.00 C ATOM 563 C LEU B 17 6.835 -4.308 -3.997 1.00 0.00 C ATOM 564 O LEU B 17 8.007 -4.511 -3.750 1.00 0.00 O ATOM 565 CB LEU B 17 6.505 -2.908 -6.042 1.00 0.00 C ATOM 566 CG LEU B 17 7.796 -2.870 -6.860 1.00 0.00 C ATOM 567 CD1 LEU B 17 7.570 -2.053 -8.134 1.00 0.00 C ATOM 568 CD2 LEU B 17 8.905 -2.220 -6.030 1.00 0.00 C ATOM 0 H LEU B 17 4.230 -3.883 -5.343 1.00 0.00 H new ATOM 0 HA LEU B 17 6.880 -5.037 -6.023 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.654 -2.656 -6.675 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.543 -2.163 -5.248 1.00 0.00 H new ATOM 0 HG LEU B 17 8.087 -3.886 -7.127 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.491 -2.026 -8.717 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.779 -2.513 -8.726 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.279 -1.037 -7.868 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.826 -2.192 -6.612 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.613 -1.204 -5.764 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.067 -2.800 -5.122 1.00 0.00 H new ATOM 580 N VAL B 18 5.974 -4.076 -3.044 1.00 0.00 N ATOM 581 CA VAL B 18 6.417 -4.054 -1.621 1.00 0.00 C ATOM 582 C VAL B 18 6.309 -5.454 -1.022 1.00 0.00 C ATOM 583 O VAL B 18 7.264 -6.000 -0.504 1.00 0.00 O ATOM 584 CB VAL B 18 5.568 -3.033 -0.838 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.282 -3.617 -0.296 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.345 -2.551 0.354 1.00 0.00 C ATOM 0 H VAL B 18 4.980 -3.900 -3.190 1.00 0.00 H new ATOM 0 HA VAL B 18 7.461 -3.748 -1.559 1.00 0.00 H new ATOM 0 HB VAL B 18 5.329 -2.236 -1.543 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.732 -2.847 0.244 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.674 -3.986 -1.122 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.513 -4.440 0.380 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.747 -1.829 0.910 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.584 -3.397 0.999 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.268 -2.077 0.019 1.00 0.00 H new ATOM 596 N CYS B 19 5.164 -6.040 -1.107 1.00 0.00 N ATOM 597 CA CYS B 19 4.972 -7.409 -0.575 1.00 0.00 C ATOM 598 C CYS B 19 5.319 -8.446 -1.646 1.00 0.00 C ATOM 599 O CYS B 19 6.277 -9.182 -1.522 1.00 0.00 O ATOM 600 CB CYS B 19 3.525 -7.601 -0.156 1.00 0.00 C ATOM 601 SG CYS B 19 3.404 -7.474 1.643 1.00 0.00 S ATOM 0 H CYS B 19 4.334 -5.625 -1.530 1.00 0.00 H new ATOM 0 HA CYS B 19 5.628 -7.541 0.286 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.894 -6.848 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.164 -8.574 -0.489 1.00 0.00 H new ATOM 606 N GLY B 20 4.539 -8.522 -2.693 1.00 0.00 N ATOM 607 CA GLY B 20 4.821 -9.525 -3.757 1.00 0.00 C ATOM 608 C GLY B 20 4.664 -10.929 -3.170 1.00 0.00 C ATOM 609 O GLY B 20 5.347 -11.856 -3.558 1.00 0.00 O ATOM 0 H GLY B 20 3.722 -7.934 -2.855 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.137 -9.388 -4.595 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.831 -9.389 -4.145 1.00 0.00 H new ATOM 613 N GLU B 21 3.770 -11.089 -2.228 1.00 0.00 N ATOM 614 CA GLU B 21 3.568 -12.429 -1.604 1.00 0.00 C ATOM 615 C GLU B 21 2.437 -13.172 -2.320 1.00 0.00 C ATOM 616 O GLU B 21 1.361 -13.353 -1.785 1.00 0.00 O ATOM 617 CB GLU B 21 3.206 -12.256 -0.126 1.00 0.00 C ATOM 618 CG GLU B 21 4.091 -13.163 0.735 1.00 0.00 C ATOM 619 CD GLU B 21 3.251 -14.310 1.303 1.00 0.00 C ATOM 620 OE1 GLU B 21 2.057 -14.120 1.467 1.00 0.00 O ATOM 621 OE2 GLU B 21 3.817 -15.358 1.566 1.00 0.00 O ATOM 0 H GLU B 21 3.171 -10.348 -1.864 1.00 0.00 H new ATOM 0 HA GLU B 21 4.489 -13.006 -1.691 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.338 -11.216 0.171 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.156 -12.501 0.032 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.912 -13.561 0.138 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.537 -12.589 1.547 1.00 0.00 H new ATOM 628 N ARG B 22 2.680 -13.611 -3.522 1.00 0.00 N ATOM 629 CA ARG B 22 1.637 -14.360 -4.285 1.00 0.00 C ATOM 630 C ARG B 22 0.250 -13.736 -4.075 1.00 0.00 C ATOM 631 O ARG B 22 -0.751 -14.424 -4.099 1.00 0.00 O ATOM 632 CB ARG B 22 1.608 -15.831 -3.835 1.00 0.00 C ATOM 633 CG ARG B 22 2.344 -15.998 -2.498 1.00 0.00 C ATOM 634 CD ARG B 22 2.276 -17.461 -2.052 1.00 0.00 C ATOM 635 NE ARG B 22 3.407 -17.751 -1.125 1.00 0.00 N ATOM 636 CZ ARG B 22 4.500 -18.299 -1.579 1.00 0.00 C ATOM 637 NH1 ARG B 22 4.865 -18.103 -2.816 1.00 0.00 N ATOM 638 NH2 ARG B 22 5.230 -19.042 -0.793 1.00 0.00 N ATOM 0 H ARG B 22 3.564 -13.483 -4.015 1.00 0.00 H new ATOM 0 HA ARG B 22 1.889 -14.306 -5.344 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.576 -16.166 -3.733 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.074 -16.459 -4.594 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.384 -15.687 -2.603 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.894 -15.356 -1.741 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.326 -17.657 -1.556 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.325 -18.119 -2.919 1.00 0.00 H new ATOM 0 HE ARG B 22 3.326 -17.521 -0.135 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.295 -17.520 -3.430 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.720 -18.532 -3.170 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.946 -19.193 0.175 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.085 -19.471 -1.146 1.00 0.00 H new ATOM 652 N GLY B 23 0.170 -12.445 -3.893 1.00 0.00 N ATOM 653 CA GLY B 23 -1.171 -11.813 -3.711 1.00 0.00 C ATOM 654 C GLY B 23 -1.169 -10.886 -2.494 1.00 0.00 C ATOM 655 O GLY B 23 -0.246 -10.880 -1.702 1.00 0.00 O ATOM 0 H GLY B 23 0.965 -11.806 -3.862 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.437 -11.248 -4.605 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.929 -12.586 -3.585 1.00 0.00 H new ATOM 659 N PHE B 24 -2.204 -10.102 -2.343 1.00 0.00 N ATOM 660 CA PHE B 24 -2.280 -9.167 -1.183 1.00 0.00 C ATOM 661 C PHE B 24 -3.724 -8.703 -0.990 1.00 0.00 C ATOM 662 O PHE B 24 -4.579 -8.942 -1.819 1.00 0.00 O ATOM 663 CB PHE B 24 -1.399 -7.938 -1.442 1.00 0.00 C ATOM 664 CG PHE B 24 -1.258 -7.710 -2.930 1.00 0.00 C ATOM 665 CD1 PHE B 24 -2.336 -7.201 -3.667 1.00 0.00 C ATOM 666 CD2 PHE B 24 -0.049 -8.006 -3.571 1.00 0.00 C ATOM 667 CE1 PHE B 24 -2.204 -6.989 -5.046 1.00 0.00 C ATOM 668 CE2 PHE B 24 0.083 -7.794 -4.949 1.00 0.00 C ATOM 669 CZ PHE B 24 -0.994 -7.285 -5.687 1.00 0.00 C ATOM 0 H PHE B 24 -3.003 -10.069 -2.976 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.933 -9.687 -0.290 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.838 -7.059 -0.971 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.416 -8.083 -0.993 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.268 -6.972 -3.172 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.782 -8.398 -3.003 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.035 -6.598 -5.614 1.00 0.00 H new ATOM 0 HE2 PHE B 24 1.016 -8.023 -5.443 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.891 -7.121 -6.750 1.00 0.00 H new ATOM 679 N PHE B 25 -3.999 -8.025 0.093 1.00 0.00 N ATOM 680 CA PHE B 25 -5.384 -7.529 0.328 1.00 0.00 C ATOM 681 C PHE B 25 -5.331 -6.327 1.286 1.00 0.00 C ATOM 682 O PHE B 25 -5.051 -6.463 2.461 1.00 0.00 O ATOM 683 CB PHE B 25 -6.258 -8.679 0.888 1.00 0.00 C ATOM 684 CG PHE B 25 -6.547 -8.497 2.363 1.00 0.00 C ATOM 685 CD1 PHE B 25 -5.578 -8.839 3.315 1.00 0.00 C ATOM 686 CD2 PHE B 25 -7.785 -7.985 2.775 1.00 0.00 C ATOM 687 CE1 PHE B 25 -5.846 -8.670 4.680 1.00 0.00 C ATOM 688 CE2 PHE B 25 -8.053 -7.815 4.140 1.00 0.00 C ATOM 689 CZ PHE B 25 -7.084 -8.157 5.092 1.00 0.00 C ATOM 0 H PHE B 25 -3.325 -7.794 0.823 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.836 -7.197 -0.607 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.197 -8.724 0.336 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.750 -9.631 0.732 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -4.624 -9.233 2.997 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.532 -7.722 2.041 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.099 -8.935 5.414 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.007 -7.420 4.458 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.291 -8.025 6.144 1.00 0.00 H new ATOM 699 N TYR B 26 -5.586 -5.146 0.786 1.00 0.00 N ATOM 700 CA TYR B 26 -5.545 -3.939 1.665 1.00 0.00 C ATOM 701 C TYR B 26 -6.972 -3.406 1.860 1.00 0.00 C ATOM 702 O TYR B 26 -7.903 -3.853 1.220 1.00 0.00 O ATOM 703 CB TYR B 26 -4.626 -2.867 1.033 1.00 0.00 C ATOM 704 CG TYR B 26 -5.424 -1.747 0.392 1.00 0.00 C ATOM 705 CD1 TYR B 26 -6.260 -2.015 -0.699 1.00 0.00 C ATOM 706 CD2 TYR B 26 -5.317 -0.438 0.887 1.00 0.00 C ATOM 707 CE1 TYR B 26 -6.988 -0.979 -1.296 1.00 0.00 C ATOM 708 CE2 TYR B 26 -6.047 0.599 0.290 1.00 0.00 C ATOM 709 CZ TYR B 26 -6.883 0.329 -0.802 1.00 0.00 C ATOM 710 OH TYR B 26 -7.603 1.348 -1.393 1.00 0.00 O ATOM 0 H TYR B 26 -5.820 -4.965 -0.190 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.138 -4.199 2.642 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.970 -2.453 1.799 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.987 -3.333 0.283 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.343 -3.022 -1.080 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.672 -0.230 1.728 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.631 -1.187 -2.138 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.965 1.606 0.671 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.268 2.212 -1.075 1.00 0.00 H new ATOM 720 N THR B 27 -7.149 -2.457 2.739 1.00 0.00 N ATOM 721 CA THR B 27 -8.514 -1.906 2.973 1.00 0.00 C ATOM 722 C THR B 27 -8.766 -0.729 2.029 1.00 0.00 C ATOM 723 O THR B 27 -7.979 0.193 1.945 1.00 0.00 O ATOM 724 CB THR B 27 -8.634 -1.424 4.423 1.00 0.00 C ATOM 725 OG1 THR B 27 -7.936 -0.194 4.570 1.00 0.00 O ATOM 726 CG2 THR B 27 -8.038 -2.471 5.366 1.00 0.00 C ATOM 0 H THR B 27 -6.409 -2.040 3.304 1.00 0.00 H new ATOM 0 HA THR B 27 -9.250 -2.688 2.785 1.00 0.00 H new ATOM 0 HB THR B 27 -9.685 -1.277 4.671 1.00 0.00 H new ATOM 0 HG1 THR B 27 -7.587 0.090 3.699 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.125 -2.125 6.396 1.00 0.00 H new ATOM 0 HG22 THR B 27 -8.577 -3.412 5.253 1.00 0.00 H new ATOM 0 HG23 THR B 27 -6.987 -2.624 5.122 1.00 0.00 H new ATOM 734 N LYS B 28 -9.861 -0.752 1.320 1.00 0.00 N ATOM 735 CA LYS B 28 -10.171 0.367 0.385 1.00 0.00 C ATOM 736 C LYS B 28 -11.502 1.012 0.785 1.00 0.00 C ATOM 737 O LYS B 28 -12.359 0.361 1.349 1.00 0.00 O ATOM 738 CB LYS B 28 -10.277 -0.176 -1.040 1.00 0.00 C ATOM 739 CG LYS B 28 -11.284 -1.327 -1.072 1.00 0.00 C ATOM 740 CD LYS B 28 -12.020 -1.329 -2.412 1.00 0.00 C ATOM 741 CE LYS B 28 -12.615 -2.716 -2.666 1.00 0.00 C ATOM 742 NZ LYS B 28 -13.015 -2.832 -4.098 1.00 0.00 N ATOM 0 H LYS B 28 -10.556 -1.498 1.348 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.377 1.112 0.433 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -10.591 0.616 -1.720 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -9.302 -0.522 -1.383 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -10.770 -2.277 -0.927 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -11.997 -1.222 -0.254 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -12.810 -0.578 -2.406 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -11.334 -1.063 -3.216 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -11.886 -3.487 -2.418 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -13.480 -2.876 -2.022 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -13.419 -3.775 -4.270 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -13.725 -2.105 -4.320 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -12.180 -2.697 -4.704 1.00 0.00 H new