USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 12 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 133:sc= 0.796 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.137 X(o=-0.14,f=-0.14) USER MOD Single : A 18 ASN : amide:sc= 0.688 K(o=0.69,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.428 K(o=0.43,f=-0.94) USER MOD Single : B 1 PHE N :NH3+ -177:sc= -0.117 (180deg=-0.117) USER MOD Single : B 3 ASN : amide:sc=-0.00496 X(o=-0.005,f=-0.005) USER MOD Single : B 4 GLN : amide:sc= 0.623 K(o=0.62,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0 K(o=0,f=-0.85) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0859 K(o=-0.086,f=-3.8!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.16 X(o=-1.2,f=-0.89) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 48:sc= 0.00168 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.140 2.797 -0.113 1.00 0.00 N ATOM 11 CA ILE A 2 -5.745 2.708 -0.606 1.00 0.00 C ATOM 12 C ILE A 2 -5.607 2.325 -2.089 1.00 0.00 C ATOM 13 O ILE A 2 -4.954 3.044 -2.843 1.00 0.00 O ATOM 14 CB ILE A 2 -4.921 1.789 0.333 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.416 1.909 0.016 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.395 0.320 0.343 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.547 1.049 0.936 1.00 0.00 C ATOM 0 HA ILE A 2 -5.332 3.716 -0.572 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.094 2.144 1.349 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.243 1.615 -1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.112 2.952 0.107 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.770 -0.259 1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.432 0.275 0.676 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.318 -0.094 -0.662 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.498 1.173 0.667 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.695 1.359 1.971 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.828 0.001 0.827 1.00 0.00 H new ATOM 29 N VAL A 3 -6.259 1.249 -2.533 1.00 0.00 N ATOM 30 CA VAL A 3 -6.132 0.727 -3.910 1.00 0.00 C ATOM 31 C VAL A 3 -6.848 1.603 -4.952 1.00 0.00 C ATOM 32 O VAL A 3 -6.493 1.577 -6.125 1.00 0.00 O ATOM 33 CB VAL A 3 -6.587 -0.750 -3.979 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.116 -0.919 -3.926 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.008 -1.477 -5.204 1.00 0.00 C ATOM 0 H VAL A 3 -6.896 0.706 -1.950 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.075 0.767 -4.172 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.183 -1.216 -3.080 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.367 -1.978 -3.979 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.496 -0.502 -2.993 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.569 -0.396 -4.768 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.354 -2.511 -5.211 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.340 -0.977 -6.114 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.919 -1.459 -5.156 1.00 0.00 H new ATOM 45 N GLU A 4 -7.812 2.428 -4.527 1.00 0.00 N ATOM 46 CA GLU A 4 -8.481 3.422 -5.381 1.00 0.00 C ATOM 47 C GLU A 4 -7.594 4.660 -5.621 1.00 0.00 C ATOM 48 O GLU A 4 -7.856 5.445 -6.534 1.00 0.00 O ATOM 49 CB GLU A 4 -9.800 3.885 -4.737 1.00 0.00 C ATOM 50 CG GLU A 4 -10.757 2.754 -4.337 1.00 0.00 C ATOM 51 CD GLU A 4 -11.978 3.323 -3.604 1.00 0.00 C ATOM 52 OE1 GLU A 4 -11.819 3.779 -2.445 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -13.095 3.319 -4.173 1.00 0.00 O ATOM 0 H GLU A 4 -8.156 2.425 -3.567 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.677 2.936 -6.337 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.567 4.474 -3.850 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.314 4.547 -5.434 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.079 2.210 -5.225 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.239 2.040 -3.696 1.00 0.00 H new ATOM 60 N GLN A 5 -6.562 4.849 -4.792 1.00 0.00 N ATOM 61 CA GLN A 5 -5.677 6.014 -4.787 1.00 0.00 C ATOM 62 C GLN A 5 -4.313 5.633 -5.373 1.00 0.00 C ATOM 63 O GLN A 5 -3.932 6.154 -6.418 1.00 0.00 O ATOM 64 CB GLN A 5 -5.559 6.530 -3.337 1.00 0.00 C ATOM 65 CG GLN A 5 -6.886 7.107 -2.803 1.00 0.00 C ATOM 66 CD GLN A 5 -6.899 7.265 -1.280 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.719 6.682 -0.578 1.00 0.00 O ATOM 68 NE2 GLN A 5 -6.004 8.041 -0.704 1.00 0.00 N ATOM 0 H GLN A 5 -6.312 4.165 -4.078 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.083 6.812 -5.409 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.235 5.714 -2.690 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.788 7.299 -3.291 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.066 8.078 -3.265 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.706 6.454 -3.102 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.315 8.533 -1.272 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.000 8.150 0.310 1.00 0.00 H new ATOM 77 N CYS A 6 -3.592 4.693 -4.756 1.00 0.00 N ATOM 78 CA CYS A 6 -2.239 4.297 -5.171 1.00 0.00 C ATOM 79 C CYS A 6 -2.192 3.617 -6.552 1.00 0.00 C ATOM 80 O CYS A 6 -1.226 3.791 -7.293 1.00 0.00 O ATOM 81 CB CYS A 6 -1.664 3.362 -4.107 1.00 0.00 C ATOM 82 SG CYS A 6 -1.228 4.109 -2.513 1.00 0.00 S ATOM 0 H CYS A 6 -3.933 4.178 -3.944 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.643 5.205 -5.266 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.389 2.569 -3.924 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.771 2.889 -4.516 1.00 0.00 H new ATOM 87 N CYS A 7 -3.235 2.874 -6.946 1.00 0.00 N ATOM 88 CA CYS A 7 -3.300 2.245 -8.279 1.00 0.00 C ATOM 89 C CYS A 7 -3.662 3.258 -9.391 1.00 0.00 C ATOM 90 O CYS A 7 -3.495 2.963 -10.579 1.00 0.00 O ATOM 91 CB CYS A 7 -4.287 1.069 -8.232 1.00 0.00 C ATOM 92 SG CYS A 7 -4.092 -0.179 -9.537 1.00 0.00 S ATOM 0 H CYS A 7 -4.050 2.691 -6.360 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.309 1.870 -8.535 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.189 0.575 -7.265 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.300 1.467 -8.285 1.00 0.00 H new ATOM 97 N THR A 8 -4.146 4.449 -9.003 1.00 0.00 N ATOM 98 CA THR A 8 -4.631 5.532 -9.880 1.00 0.00 C ATOM 99 C THR A 8 -3.626 6.681 -9.980 1.00 0.00 C ATOM 100 O THR A 8 -3.519 7.313 -11.028 1.00 0.00 O ATOM 101 CB THR A 8 -5.970 6.048 -9.332 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.849 4.954 -9.178 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.656 7.057 -10.257 1.00 0.00 C ATOM 0 H THR A 8 -4.214 4.698 -8.016 1.00 0.00 H new ATOM 0 HA THR A 8 -4.760 5.131 -10.885 1.00 0.00 H new ATOM 0 HB THR A 8 -5.750 6.548 -8.389 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.272 4.996 -8.295 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.596 7.380 -9.810 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.006 7.920 -10.400 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.855 6.590 -11.221 1.00 0.00 H new ATOM 111 N SER A 9 -2.886 6.952 -8.907 1.00 0.00 N ATOM 112 CA SER A 9 -1.911 8.041 -8.790 1.00 0.00 C ATOM 113 C SER A 9 -0.696 7.633 -7.933 1.00 0.00 C ATOM 114 O SER A 9 -0.770 6.697 -7.135 1.00 0.00 O ATOM 115 CB SER A 9 -2.597 9.263 -8.163 1.00 0.00 C ATOM 116 OG SER A 9 -1.873 10.448 -8.468 1.00 0.00 O ATOM 0 H SER A 9 -2.951 6.395 -8.055 1.00 0.00 H new ATOM 0 HA SER A 9 -1.545 8.280 -9.789 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.618 9.346 -8.536 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.662 9.137 -7.082 1.00 0.00 H new ATOM 0 HG SER A 9 -2.322 11.219 -8.064 1.00 0.00 H new ATOM 122 N ILE A 10 0.431 8.344 -8.056 1.00 0.00 N ATOM 123 CA ILE A 10 1.655 8.065 -7.279 1.00 0.00 C ATOM 124 C ILE A 10 1.392 8.286 -5.777 1.00 0.00 C ATOM 125 O ILE A 10 0.865 9.333 -5.388 1.00 0.00 O ATOM 126 CB ILE A 10 2.840 8.939 -7.763 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.043 8.958 -9.298 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.145 8.516 -7.056 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.381 7.606 -9.930 1.00 0.00 C ATOM 0 H ILE A 10 0.525 9.132 -8.697 1.00 0.00 H new ATOM 0 HA ILE A 10 1.929 7.022 -7.438 1.00 0.00 H new ATOM 0 HB ILE A 10 2.577 9.961 -7.490 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.135 9.341 -9.763 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.842 9.661 -9.533 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.967 9.139 -7.407 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.031 8.638 -5.979 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.359 7.471 -7.282 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.503 7.728 -11.006 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.308 7.225 -9.501 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.573 6.901 -9.734 1.00 0.00 H new ATOM 141 N CYS A 11 1.784 7.330 -4.928 1.00 0.00 N ATOM 142 CA CYS A 11 1.650 7.420 -3.465 1.00 0.00 C ATOM 143 C CYS A 11 2.940 7.012 -2.727 1.00 0.00 C ATOM 144 O CYS A 11 3.816 6.355 -3.294 1.00 0.00 O ATOM 145 CB CYS A 11 0.420 6.616 -3.009 1.00 0.00 C ATOM 146 SG CYS A 11 0.652 4.827 -2.830 1.00 0.00 S ATOM 0 H CYS A 11 2.210 6.457 -5.240 1.00 0.00 H new ATOM 0 HA CYS A 11 1.492 8.464 -3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.086 7.015 -2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.385 6.787 -3.724 1.00 0.00 H new ATOM 151 N SER A 12 3.065 7.417 -1.461 1.00 0.00 N ATOM 152 CA SER A 12 4.335 7.427 -0.715 1.00 0.00 C ATOM 153 C SER A 12 4.142 7.155 0.788 1.00 0.00 C ATOM 154 O SER A 12 3.016 7.147 1.292 1.00 0.00 O ATOM 155 CB SER A 12 5.018 8.796 -0.892 1.00 0.00 C ATOM 156 OG SER A 12 5.383 9.039 -2.245 1.00 0.00 O ATOM 0 H SER A 12 2.275 7.754 -0.912 1.00 0.00 H new ATOM 0 HA SER A 12 4.953 6.625 -1.118 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.346 9.583 -0.551 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.907 8.842 -0.263 1.00 0.00 H new ATOM 0 HG SER A 12 5.811 9.918 -2.315 1.00 0.00 H new ATOM 162 N LEU A 13 5.252 6.966 1.515 1.00 0.00 N ATOM 163 CA LEU A 13 5.314 6.555 2.926 1.00 0.00 C ATOM 164 C LEU A 13 4.349 7.281 3.872 1.00 0.00 C ATOM 165 O LEU A 13 3.676 6.640 4.675 1.00 0.00 O ATOM 166 CB LEU A 13 6.782 6.645 3.394 1.00 0.00 C ATOM 167 CG LEU A 13 7.444 8.046 3.376 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.446 8.707 4.764 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.896 7.947 2.885 1.00 0.00 C ATOM 0 H LEU A 13 6.180 7.103 1.114 1.00 0.00 H new ATOM 0 HA LEU A 13 4.959 5.526 2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.837 6.258 4.411 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.378 5.981 2.768 1.00 0.00 H new ATOM 0 HG LEU A 13 6.852 8.660 2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.920 9.686 4.700 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.420 8.823 5.113 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.999 8.081 5.464 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.346 8.940 2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.462 7.296 3.552 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.912 7.535 1.876 1.00 0.00 H new ATOM 181 N TYR A 14 4.227 8.601 3.756 1.00 0.00 N ATOM 182 CA TYR A 14 3.389 9.429 4.635 1.00 0.00 C ATOM 183 C TYR A 14 1.880 9.258 4.389 1.00 0.00 C ATOM 184 O TYR A 14 1.070 9.514 5.279 1.00 0.00 O ATOM 185 CB TYR A 14 3.805 10.897 4.464 1.00 0.00 C ATOM 186 CG TYR A 14 3.937 11.351 3.024 1.00 0.00 C ATOM 187 CD1 TYR A 14 2.792 11.703 2.288 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.199 11.345 2.399 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.896 12.022 0.922 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.318 11.688 1.041 1.00 0.00 C ATOM 191 CZ TYR A 14 4.165 12.037 0.297 1.00 0.00 C ATOM 192 OH TYR A 14 4.266 12.362 -1.022 1.00 0.00 O ATOM 0 H TYR A 14 4.713 9.139 3.039 1.00 0.00 H new ATOM 0 HA TYR A 14 3.554 9.097 5.660 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.072 11.529 4.965 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.758 11.052 4.969 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.828 11.729 2.774 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.079 11.076 2.965 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.009 12.255 0.352 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.288 11.685 0.566 1.00 0.00 H new ATOM 0 HH TYR A 14 5.206 12.326 -1.297 1.00 0.00 H new ATOM 202 N GLN A 15 1.496 8.805 3.192 1.00 0.00 N ATOM 203 CA GLN A 15 0.129 8.400 2.863 1.00 0.00 C ATOM 204 C GLN A 15 -0.087 6.929 3.241 1.00 0.00 C ATOM 205 O GLN A 15 -1.101 6.614 3.857 1.00 0.00 O ATOM 206 CB GLN A 15 -0.126 8.652 1.363 1.00 0.00 C ATOM 207 CG GLN A 15 -0.506 10.104 1.026 1.00 0.00 C ATOM 208 CD GLN A 15 -1.874 10.506 1.584 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.920 10.097 1.096 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.930 11.301 2.635 1.00 0.00 N ATOM 0 H GLN A 15 2.142 8.708 2.409 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.587 8.991 3.434 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.770 8.383 0.803 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.924 7.991 1.025 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.255 10.775 1.424 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.509 10.232 -0.056 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.069 11.652 3.055 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.834 11.565 3.027 1.00 0.00 H new ATOM 219 N LEU A 16 0.880 6.047 2.964 1.00 0.00 N ATOM 220 CA LEU A 16 0.836 4.621 3.305 1.00 0.00 C ATOM 221 C LEU A 16 0.749 4.357 4.816 1.00 0.00 C ATOM 222 O LEU A 16 0.108 3.392 5.235 1.00 0.00 O ATOM 223 CB LEU A 16 2.093 3.961 2.720 1.00 0.00 C ATOM 224 CG LEU A 16 2.096 3.774 1.192 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.481 3.276 0.773 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.048 2.760 0.725 1.00 0.00 C ATOM 0 H LEU A 16 1.739 6.313 2.483 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.073 4.196 2.880 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.959 4.562 2.996 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.220 2.985 3.188 1.00 0.00 H new ATOM 0 HG LEU A 16 1.854 4.733 0.734 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.506 3.136 -0.308 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.234 4.009 1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.691 2.327 1.266 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.092 2.665 -0.360 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.250 1.791 1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.055 3.101 1.020 1.00 0.00 H new ATOM 238 N GLU A 17 1.351 5.214 5.644 1.00 0.00 N ATOM 239 CA GLU A 17 1.315 5.103 7.107 1.00 0.00 C ATOM 240 C GLU A 17 -0.117 5.141 7.677 1.00 0.00 C ATOM 241 O GLU A 17 -0.390 4.561 8.726 1.00 0.00 O ATOM 242 CB GLU A 17 2.167 6.228 7.714 1.00 0.00 C ATOM 243 CG GLU A 17 2.503 5.973 9.187 1.00 0.00 C ATOM 244 CD GLU A 17 3.450 7.052 9.732 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.969 8.140 10.129 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.680 6.816 9.782 1.00 0.00 O1- ATOM 0 H GLU A 17 1.886 6.017 5.313 1.00 0.00 H new ATOM 0 HA GLU A 17 1.724 4.130 7.378 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.091 6.328 7.145 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.633 7.174 7.624 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.586 5.959 9.775 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.965 4.992 9.293 1.00 0.00 H new ATOM 253 N ASN A 18 -1.062 5.762 6.967 1.00 0.00 N ATOM 254 CA ASN A 18 -2.479 5.782 7.353 1.00 0.00 C ATOM 255 C ASN A 18 -3.146 4.390 7.352 1.00 0.00 C ATOM 256 O ASN A 18 -4.203 4.218 7.963 1.00 0.00 O ATOM 257 CB ASN A 18 -3.248 6.741 6.435 1.00 0.00 C ATOM 258 CG ASN A 18 -2.803 8.186 6.615 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.215 8.879 7.540 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.937 8.664 5.747 1.00 0.00 N ATOM 0 H ASN A 18 -0.867 6.268 6.103 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.517 6.130 8.385 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.102 6.444 5.397 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.315 6.662 6.642 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.599 9.622 5.838 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.603 8.076 4.983 1.00 0.00 H new ATOM 267 N TYR A 19 -2.533 3.392 6.703 1.00 0.00 N ATOM 268 CA TYR A 19 -2.999 1.999 6.656 1.00 0.00 C ATOM 269 C TYR A 19 -2.092 1.044 7.470 1.00 0.00 C ATOM 270 O TYR A 19 -2.245 -0.178 7.415 1.00 0.00 O ATOM 271 CB TYR A 19 -3.152 1.564 5.188 1.00 0.00 C ATOM 272 CG TYR A 19 -3.703 2.642 4.267 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.079 2.942 4.237 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.813 3.391 3.478 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.557 3.985 3.419 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.276 4.435 2.658 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.656 4.735 2.623 1.00 0.00 C ATOM 278 OH TYR A 19 -5.116 5.732 1.818 1.00 0.00 O ATOM 0 H TYR A 19 -1.670 3.536 6.178 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.975 1.940 7.137 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.179 1.245 4.813 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.810 0.696 5.146 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.769 2.372 4.842 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.758 3.161 3.502 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.612 4.213 3.399 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.581 5.004 2.059 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.363 6.143 1.343 1.00 0.00 H new ATOM 288 N CYS A 20 -1.140 1.600 8.230 1.00 0.00 N ATOM 289 CA CYS A 20 -0.239 0.863 9.128 1.00 0.00 C ATOM 290 C CYS A 20 -0.942 0.467 10.443 1.00 0.00 C ATOM 291 O CYS A 20 -1.734 1.240 10.989 1.00 0.00 O ATOM 292 CB CYS A 20 1.002 1.733 9.379 1.00 0.00 C ATOM 293 SG CYS A 20 2.260 1.109 10.522 1.00 0.00 S ATOM 0 H CYS A 20 -0.970 2.606 8.238 1.00 0.00 H new ATOM 0 HA CYS A 20 0.062 -0.074 8.660 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.484 1.913 8.418 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.663 2.700 9.751 1.00 0.00 H new ATOM 298 N ASN A 21 -0.644 -0.723 10.976 1.00 0.00 N ATOM 299 CA ASN A 21 -1.185 -1.206 12.255 1.00 0.00 C ATOM 300 C ASN A 21 -0.721 -0.346 13.447 1.00 0.00 C ATOM 301 O ASN A 21 0.459 -0.340 13.823 1.00 0.00 O ATOM 302 CB ASN A 21 -0.822 -2.690 12.449 1.00 0.00 C ATOM 303 CG ASN A 21 -1.611 -3.648 11.595 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.600 -3.332 10.942 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.183 -4.886 11.628 1.00 0.00 N ATOM 0 H ASN A 21 -0.013 -1.387 10.527 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.270 -1.113 12.220 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.238 -2.822 12.234 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.970 -2.952 13.497 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.675 -5.610 11.104 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.358 -5.126 12.178 1.00 0.00 H new ATOM 313 N PHE B 1 9.584 -0.605 -4.740 1.00 0.00 N ATOM 314 CA PHE B 1 8.961 0.510 -4.022 1.00 0.00 C ATOM 315 C PHE B 1 9.503 1.885 -4.489 1.00 0.00 C ATOM 316 O PHE B 1 9.257 2.919 -3.866 1.00 0.00 O ATOM 317 CB PHE B 1 9.080 0.244 -2.506 1.00 0.00 C ATOM 318 CG PHE B 1 8.310 1.148 -1.548 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.181 1.887 -1.960 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.722 1.222 -0.203 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.502 2.715 -1.049 1.00 0.00 C ATOM 322 CE2 PHE B 1 8.024 2.024 0.716 1.00 0.00 C ATOM 323 CZ PHE B 1 6.916 2.775 0.291 1.00 0.00 C ATOM 0 H1 PHE B 1 9.154 -1.500 -4.431 1.00 0.00 H new ATOM 0 H2 PHE B 1 9.437 -0.485 -5.762 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.604 -0.622 -4.537 1.00 0.00 H new ATOM 0 HA PHE B 1 7.899 0.568 -4.260 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.761 -0.782 -2.323 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.136 0.302 -2.241 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.836 1.816 -2.981 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.582 0.657 0.125 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.661 3.306 -1.381 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.339 2.063 1.748 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.383 3.398 0.994 1.00 0.00 H new ATOM 333 N VAL B 2 10.208 1.908 -5.624 1.00 0.00 N ATOM 334 CA VAL B 2 10.486 3.135 -6.401 1.00 0.00 C ATOM 335 C VAL B 2 9.152 3.727 -6.878 1.00 0.00 C ATOM 336 O VAL B 2 8.272 2.978 -7.307 1.00 0.00 O ATOM 337 CB VAL B 2 11.402 2.861 -7.618 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.736 4.148 -8.395 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.723 2.194 -7.192 1.00 0.00 C ATOM 0 H VAL B 2 10.610 1.068 -6.040 1.00 0.00 H new ATOM 0 HA VAL B 2 11.012 3.838 -5.755 1.00 0.00 H new ATOM 0 HB VAL B 2 10.841 2.188 -8.267 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.381 3.906 -9.240 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.815 4.602 -8.760 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.249 4.848 -7.736 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.341 2.016 -8.072 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.255 2.848 -6.501 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.509 1.245 -6.701 1.00 0.00 H new ATOM 349 N ASN B 3 8.996 5.053 -6.794 1.00 0.00 N ATOM 350 CA ASN B 3 7.723 5.743 -7.041 1.00 0.00 C ATOM 351 C ASN B 3 7.059 5.365 -8.385 1.00 0.00 C ATOM 352 O ASN B 3 7.686 5.405 -9.446 1.00 0.00 O ATOM 353 CB ASN B 3 7.883 7.265 -6.856 1.00 0.00 C ATOM 354 CG ASN B 3 8.578 7.974 -8.019 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.933 8.496 -8.921 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.899 8.031 -8.033 1.00 0.00 N ATOM 0 H ASN B 3 9.758 5.685 -6.550 1.00 0.00 H new ATOM 0 HA ASN B 3 7.021 5.388 -6.287 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.897 7.707 -6.714 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.449 7.450 -5.943 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.381 8.509 -8.794 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.436 7.597 -7.283 1.00 0.00 H new ATOM 363 N GLN B 4 5.782 4.978 -8.313 1.00 0.00 N ATOM 364 CA GLN B 4 4.953 4.431 -9.392 1.00 0.00 C ATOM 365 C GLN B 4 3.504 4.286 -8.893 1.00 0.00 C ATOM 366 O GLN B 4 3.207 4.555 -7.726 1.00 0.00 O ATOM 367 CB GLN B 4 5.529 3.097 -9.924 1.00 0.00 C ATOM 368 CG GLN B 4 5.431 1.935 -8.922 1.00 0.00 C ATOM 369 CD GLN B 4 6.256 0.729 -9.368 1.00 0.00 C ATOM 370 OE1 GLN B 4 5.782 -0.173 -10.050 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.526 0.672 -9.018 1.00 0.00 N ATOM 0 H GLN B 4 5.263 5.043 -7.437 1.00 0.00 H new ATOM 0 HA GLN B 4 4.957 5.119 -10.237 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.001 2.823 -10.837 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.575 3.245 -10.193 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.776 2.269 -7.943 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.388 1.640 -8.809 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.933 1.416 -8.451 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.102 -0.116 -9.314 1.00 0.00 H new ATOM 380 N HIS B 5 2.596 3.833 -9.759 1.00 0.00 N ATOM 381 CA HIS B 5 1.185 3.598 -9.428 1.00 0.00 C ATOM 382 C HIS B 5 0.983 2.260 -8.672 1.00 0.00 C ATOM 383 O HIS B 5 0.442 1.291 -9.216 1.00 0.00 O ATOM 384 CB HIS B 5 0.353 3.712 -10.716 1.00 0.00 C ATOM 385 CG HIS B 5 0.484 5.051 -11.394 1.00 0.00 C ATOM 386 ND1 HIS B 5 -0.167 6.224 -11.008 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.274 5.321 -12.475 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.244 7.169 -11.871 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.110 6.656 -12.763 1.00 0.00 N ATOM 0 H HIS B 5 2.823 3.614 -10.729 1.00 0.00 H new ATOM 0 HA HIS B 5 0.834 4.360 -8.731 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.661 2.930 -11.410 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.696 3.533 -10.480 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.906 4.621 -13.002 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.077 8.200 -11.851 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.565 7.167 -13.520 1.00 0.00 H new ATOM 397 N LEU B 6 1.478 2.206 -7.427 1.00 0.00 N ATOM 398 CA LEU B 6 1.429 1.069 -6.493 1.00 0.00 C ATOM 399 C LEU B 6 0.052 0.378 -6.466 1.00 0.00 C ATOM 400 O LEU B 6 -0.947 0.968 -6.062 1.00 0.00 O ATOM 401 CB LEU B 6 1.803 1.582 -5.081 1.00 0.00 C ATOM 402 CG LEU B 6 3.218 1.248 -4.575 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.330 1.672 -5.539 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.421 1.945 -3.224 1.00 0.00 C ATOM 0 H LEU B 6 1.955 3.009 -7.017 1.00 0.00 H new ATOM 0 HA LEU B 6 2.140 0.316 -6.832 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.685 2.666 -5.071 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.083 1.176 -4.370 1.00 0.00 H new ATOM 0 HG LEU B 6 3.287 0.164 -4.487 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.299 1.405 -5.117 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.198 1.163 -6.494 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.286 2.750 -5.694 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.419 1.722 -2.846 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.313 3.022 -3.351 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.675 1.587 -2.514 1.00 0.00 H new ATOM 416 N CYS B 7 0.003 -0.894 -6.853 1.00 0.00 N ATOM 417 CA CYS B 7 -1.232 -1.688 -6.910 1.00 0.00 C ATOM 418 C CYS B 7 -1.004 -3.085 -6.301 1.00 0.00 C ATOM 419 O CYS B 7 -0.272 -3.198 -5.315 1.00 0.00 O ATOM 420 CB CYS B 7 -1.725 -1.674 -8.366 1.00 0.00 C ATOM 421 SG CYS B 7 -3.516 -1.875 -8.555 1.00 0.00 S ATOM 0 H CYS B 7 0.831 -1.415 -7.141 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.028 -1.262 -6.299 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.427 -0.733 -8.828 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.223 -2.471 -8.914 1.00 0.00 H new ATOM 426 N GLY B 8 -1.596 -4.152 -6.846 1.00 0.00 N ATOM 427 CA GLY B 8 -1.305 -5.532 -6.430 1.00 0.00 C ATOM 428 C GLY B 8 -0.081 -6.090 -7.174 1.00 0.00 C ATOM 429 O GLY B 8 -0.031 -6.013 -8.399 1.00 0.00 O ATOM 0 H GLY B 8 -2.292 -4.086 -7.589 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.125 -5.560 -5.355 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.172 -6.164 -6.625 1.00 0.00 H new ATOM 433 N SER B 9 0.920 -6.683 -6.522 1.00 0.00 N ATOM 434 CA SER B 9 1.103 -6.868 -5.066 1.00 0.00 C ATOM 435 C SER B 9 1.829 -5.695 -4.372 1.00 0.00 C ATOM 436 O SER B 9 1.925 -5.671 -3.143 1.00 0.00 O ATOM 437 CB SER B 9 1.911 -8.154 -4.820 1.00 0.00 C ATOM 438 OG SER B 9 1.268 -9.289 -5.389 1.00 0.00 O ATOM 0 H SER B 9 1.700 -7.086 -7.040 1.00 0.00 H new ATOM 0 HA SER B 9 0.103 -6.924 -4.636 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.908 -8.046 -5.248 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.039 -8.306 -3.748 1.00 0.00 H new ATOM 0 HG SER B 9 1.806 -10.090 -5.218 1.00 0.00 H new ATOM 444 N HIS B 10 2.346 -4.723 -5.136 1.00 0.00 N ATOM 445 CA HIS B 10 3.230 -3.621 -4.705 1.00 0.00 C ATOM 446 C HIS B 10 2.842 -2.961 -3.370 1.00 0.00 C ATOM 447 O HIS B 10 3.709 -2.675 -2.546 1.00 0.00 O ATOM 448 CB HIS B 10 3.251 -2.524 -5.784 1.00 0.00 C ATOM 449 CG HIS B 10 3.272 -2.995 -7.209 1.00 0.00 C ATOM 450 ND1 HIS B 10 2.321 -2.647 -8.167 1.00 0.00 N ATOM 451 CD2 HIS B 10 4.197 -3.826 -7.766 1.00 0.00 C ATOM 452 CE1 HIS B 10 2.703 -3.276 -9.290 1.00 0.00 C ATOM 453 NE2 HIS B 10 3.823 -3.993 -9.082 1.00 0.00 N ATOM 0 H HIS B 10 2.148 -4.679 -6.136 1.00 0.00 H new ATOM 0 HA HIS B 10 4.207 -4.083 -4.559 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.375 -1.891 -5.646 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.127 -1.897 -5.618 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.052 -4.266 -7.275 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.181 -3.215 -10.234 1.00 0.00 H new ATOM 0 HE2 HIS B 10 4.309 -4.560 -9.776 1.00 0.00 H new ATOM 461 N LEU B 11 1.542 -2.747 -3.142 1.00 0.00 N ATOM 462 CA LEU B 11 0.994 -2.182 -1.910 1.00 0.00 C ATOM 463 C LEU B 11 1.349 -2.992 -0.668 1.00 0.00 C ATOM 464 O LEU B 11 1.630 -2.392 0.362 1.00 0.00 O ATOM 465 CB LEU B 11 -0.536 -2.104 -2.025 1.00 0.00 C ATOM 466 CG LEU B 11 -1.070 -0.881 -2.782 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.598 -0.981 -2.791 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.633 0.420 -2.096 1.00 0.00 C ATOM 0 H LEU B 11 0.823 -2.969 -3.831 1.00 0.00 H new ATOM 0 HA LEU B 11 1.437 -1.193 -1.793 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.894 -3.005 -2.523 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.961 -2.105 -1.021 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.674 -0.865 -3.797 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.015 -0.126 -3.322 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.899 -1.901 -3.291 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.968 -0.987 -1.766 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.024 1.273 -2.651 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.020 0.442 -1.077 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.456 0.471 -2.072 1.00 0.00 H new ATOM 480 N VAL B 12 1.365 -4.321 -0.748 1.00 0.00 N ATOM 481 CA VAL B 12 1.663 -5.175 0.412 1.00 0.00 C ATOM 482 C VAL B 12 3.144 -5.056 0.784 1.00 0.00 C ATOM 483 O VAL B 12 3.479 -4.971 1.965 1.00 0.00 O ATOM 484 CB VAL B 12 1.309 -6.657 0.127 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.679 -7.614 1.275 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.187 -6.819 -0.182 1.00 0.00 C ATOM 0 H VAL B 12 1.175 -4.837 -1.607 1.00 0.00 H new ATOM 0 HA VAL B 12 1.050 -4.834 1.246 1.00 0.00 H new ATOM 0 HB VAL B 12 1.910 -6.930 -0.740 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.402 -8.633 1.003 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.753 -7.566 1.457 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.145 -7.321 2.179 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.406 -7.869 -0.378 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.774 -6.479 0.671 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.444 -6.225 -1.059 1.00 0.00 H new ATOM 496 N GLU B 13 4.011 -4.999 -0.231 1.00 0.00 N ATOM 497 CA GLU B 13 5.453 -4.790 -0.089 1.00 0.00 C ATOM 498 C GLU B 13 5.744 -3.399 0.497 1.00 0.00 C ATOM 499 O GLU B 13 6.485 -3.270 1.469 1.00 0.00 O ATOM 500 CB GLU B 13 6.153 -4.941 -1.457 1.00 0.00 C ATOM 501 CG GLU B 13 5.826 -6.229 -2.227 1.00 0.00 C ATOM 502 CD GLU B 13 6.235 -7.493 -1.455 1.00 0.00 C ATOM 503 OE1 GLU B 13 7.452 -7.773 -1.348 1.00 0.00 O ATOM 504 OE2 GLU B 13 5.341 -8.227 -0.970 1.00 0.00 O1- ATOM 0 H GLU B 13 3.719 -5.100 -1.203 1.00 0.00 H new ATOM 0 HA GLU B 13 5.842 -5.545 0.595 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.884 -4.088 -2.080 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.231 -4.895 -1.301 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.756 -6.263 -2.434 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.337 -6.213 -3.190 1.00 0.00 H new ATOM 511 N ALA B 14 5.115 -2.357 -0.057 1.00 0.00 N ATOM 512 CA ALA B 14 5.248 -0.975 0.384 1.00 0.00 C ATOM 513 C ALA B 14 4.748 -0.778 1.822 1.00 0.00 C ATOM 514 O ALA B 14 5.479 -0.246 2.660 1.00 0.00 O ATOM 515 CB ALA B 14 4.467 -0.110 -0.608 1.00 0.00 C ATOM 0 H ALA B 14 4.481 -2.461 -0.849 1.00 0.00 H new ATOM 0 HA ALA B 14 6.299 -0.686 0.400 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.540 0.937 -0.314 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.883 -0.236 -1.607 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.420 -0.414 -0.610 1.00 0.00 H new ATOM 521 N LEU B 15 3.534 -1.247 2.134 1.00 0.00 N ATOM 522 CA LEU B 15 2.975 -1.167 3.481 1.00 0.00 C ATOM 523 C LEU B 15 3.842 -1.909 4.496 1.00 0.00 C ATOM 524 O LEU B 15 4.065 -1.384 5.582 1.00 0.00 O ATOM 525 CB LEU B 15 1.529 -1.684 3.520 1.00 0.00 C ATOM 526 CG LEU B 15 0.453 -0.745 2.954 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.884 -1.488 2.989 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.327 0.551 3.763 1.00 0.00 C ATOM 0 H LEU B 15 2.915 -1.692 1.457 1.00 0.00 H new ATOM 0 HA LEU B 15 2.964 -0.113 3.760 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.487 -2.623 2.969 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.275 -1.910 4.555 1.00 0.00 H new ATOM 0 HG LEU B 15 0.735 -0.467 1.939 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.669 -0.844 2.592 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.814 -2.391 2.383 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.123 -1.759 4.017 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.446 1.181 3.323 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.059 0.313 4.792 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.279 1.082 3.750 1.00 0.00 H new ATOM 540 N TYR B 16 4.403 -3.068 4.147 1.00 0.00 N ATOM 541 CA TYR B 16 5.377 -3.753 5.000 1.00 0.00 C ATOM 542 C TYR B 16 6.662 -2.927 5.208 1.00 0.00 C ATOM 543 O TYR B 16 7.139 -2.820 6.339 1.00 0.00 O ATOM 544 CB TYR B 16 5.692 -5.137 4.416 1.00 0.00 C ATOM 545 CG TYR B 16 6.891 -5.778 5.082 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.806 -6.192 6.426 1.00 0.00 C ATOM 547 CD2 TYR B 16 8.124 -5.838 4.402 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.953 -6.662 7.092 1.00 0.00 C ATOM 549 CE2 TYR B 16 9.274 -6.305 5.062 1.00 0.00 C ATOM 550 CZ TYR B 16 9.193 -6.722 6.411 1.00 0.00 C ATOM 551 OH TYR B 16 10.311 -7.164 7.050 1.00 0.00 O ATOM 0 H TYR B 16 4.198 -3.555 3.274 1.00 0.00 H new ATOM 0 HA TYR B 16 4.931 -3.874 5.987 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.824 -5.785 4.533 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.879 -5.044 3.346 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.860 -6.149 6.945 1.00 0.00 H new ATOM 0 HD2 TYR B 16 8.186 -5.524 3.370 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.888 -6.977 8.123 1.00 0.00 H new ATOM 0 HE2 TYR B 16 10.218 -6.345 4.539 1.00 0.00 H new ATOM 0 HH TYR B 16 11.072 -7.140 6.433 1.00 0.00 H new ATOM 561 N LEU B 17 7.211 -2.306 4.156 1.00 0.00 N ATOM 562 CA LEU B 17 8.443 -1.509 4.246 1.00 0.00 C ATOM 563 C LEU B 17 8.242 -0.194 5.020 1.00 0.00 C ATOM 564 O LEU B 17 9.143 0.223 5.748 1.00 0.00 O ATOM 565 CB LEU B 17 8.999 -1.274 2.829 1.00 0.00 C ATOM 566 CG LEU B 17 9.612 -2.538 2.184 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.877 -2.275 0.697 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.922 -2.968 2.863 1.00 0.00 C ATOM 0 H LEU B 17 6.814 -2.342 3.217 1.00 0.00 H new ATOM 0 HA LEU B 17 9.177 -2.071 4.824 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.197 -0.904 2.190 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.759 -0.494 2.871 1.00 0.00 H new ATOM 0 HG LEU B 17 8.894 -3.348 2.311 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.309 -3.166 0.241 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.939 -2.031 0.198 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.571 -1.441 0.593 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.311 -3.860 2.372 1.00 0.00 H new ATOM 0 HD22 LEU B 17 11.653 -2.163 2.785 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.733 -3.186 3.914 1.00 0.00 H new ATOM 580 N VAL B 18 7.064 0.426 4.916 1.00 0.00 N ATOM 581 CA VAL B 18 6.666 1.607 5.714 1.00 0.00 C ATOM 582 C VAL B 18 6.400 1.225 7.175 1.00 0.00 C ATOM 583 O VAL B 18 6.968 1.818 8.091 1.00 0.00 O ATOM 584 CB VAL B 18 5.410 2.283 5.112 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.817 3.409 5.977 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.763 2.877 3.747 1.00 0.00 C ATOM 0 H VAL B 18 6.340 0.122 4.265 1.00 0.00 H new ATOM 0 HA VAL B 18 7.495 2.314 5.685 1.00 0.00 H new ATOM 0 HB VAL B 18 4.656 1.499 5.045 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.941 3.826 5.480 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.527 3.007 6.948 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.563 4.192 6.116 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.881 3.354 3.319 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.555 3.617 3.866 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.105 2.084 3.082 1.00 0.00 H new ATOM 596 N CYS B 19 5.514 0.248 7.392 1.00 0.00 N ATOM 597 CA CYS B 19 4.971 -0.080 8.720 1.00 0.00 C ATOM 598 C CYS B 19 5.900 -0.936 9.603 1.00 0.00 C ATOM 599 O CYS B 19 5.931 -0.745 10.821 1.00 0.00 O ATOM 600 CB CYS B 19 3.622 -0.784 8.529 1.00 0.00 C ATOM 601 SG CYS B 19 2.576 -0.829 10.003 1.00 0.00 S ATOM 0 H CYS B 19 5.148 -0.344 6.646 1.00 0.00 H new ATOM 0 HA CYS B 19 4.862 0.861 9.260 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.077 -0.284 7.729 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.805 -1.807 8.199 1.00 0.00 H new ATOM 606 N GLY B 20 6.656 -1.865 9.009 1.00 0.00 N ATOM 607 CA GLY B 20 7.522 -2.835 9.698 1.00 0.00 C ATOM 608 C GLY B 20 6.858 -4.196 9.940 1.00 0.00 C ATOM 609 O GLY B 20 5.778 -4.487 9.424 1.00 0.00 O ATOM 0 H GLY B 20 6.684 -1.968 7.995 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.427 -2.983 9.109 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.830 -2.416 10.656 1.00 0.00 H new ATOM 613 N GLU B 21 7.512 -5.035 10.753 1.00 0.00 N ATOM 614 CA GLU B 21 7.119 -6.429 11.044 1.00 0.00 C ATOM 615 C GLU B 21 5.761 -6.577 11.764 1.00 0.00 C ATOM 616 O GLU B 21 5.184 -7.667 11.784 1.00 0.00 O ATOM 617 CB GLU B 21 8.221 -7.117 11.869 1.00 0.00 C ATOM 618 CG GLU B 21 9.537 -7.269 11.094 1.00 0.00 C ATOM 619 CD GLU B 21 10.588 -8.006 11.939 1.00 0.00 C ATOM 620 OE1 GLU B 21 11.331 -7.342 12.703 1.00 0.00 O ATOM 621 OE2 GLU B 21 10.685 -9.252 11.843 1.00 0.00 O1- ATOM 0 H GLU B 21 8.360 -4.757 11.246 1.00 0.00 H new ATOM 0 HA GLU B 21 6.995 -6.911 10.074 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.403 -6.540 12.776 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.873 -8.101 12.182 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.358 -7.818 10.169 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.914 -6.286 10.813 1.00 0.00 H new ATOM 628 N ARG B 22 5.223 -5.480 12.312 1.00 0.00 N ATOM 629 CA ARG B 22 3.867 -5.395 12.882 1.00 0.00 C ATOM 630 C ARG B 22 2.734 -5.545 11.846 1.00 0.00 C ATOM 631 O ARG B 22 1.580 -5.753 12.236 1.00 0.00 O ATOM 632 CB ARG B 22 3.721 -4.099 13.693 1.00 0.00 C ATOM 633 CG ARG B 22 4.065 -2.831 12.900 1.00 0.00 C ATOM 634 CD ARG B 22 3.736 -1.601 13.742 1.00 0.00 C ATOM 635 NE ARG B 22 4.295 -0.385 13.135 1.00 0.00 N ATOM 636 CZ ARG B 22 4.020 0.870 13.456 1.00 0.00 C ATOM 637 NH1 ARG B 22 3.030 1.187 14.265 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 4.753 1.837 12.946 1.00 0.00 N ATOM 0 H ARG B 22 5.733 -4.599 12.374 1.00 0.00 H new ATOM 0 HA ARG B 22 3.754 -6.254 13.543 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.696 -4.022 14.057 1.00 0.00 H new ATOM 0 HB3 ARG B 22 4.367 -4.155 14.569 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.122 -2.831 12.634 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.501 -2.808 11.967 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.655 -1.500 13.839 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.136 -1.727 14.748 1.00 0.00 H new ATOM 0 HE ARG B 22 4.970 -0.523 12.383 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.445 0.454 14.667 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.848 2.165 14.490 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.521 1.615 12.313 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.553 2.808 13.184 1.00 0.00 H new ATOM 652 N GLY B 23 3.041 -5.461 10.544 1.00 0.00 N ATOM 653 CA GLY B 23 2.107 -5.735 9.442 1.00 0.00 C ATOM 654 C GLY B 23 1.064 -4.638 9.226 1.00 0.00 C ATOM 655 O GLY B 23 1.161 -3.540 9.766 1.00 0.00 O ATOM 0 H GLY B 23 3.970 -5.194 10.219 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.676 -5.868 8.522 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.594 -6.676 9.639 1.00 0.00 H new ATOM 659 N HIS B 24 0.052 -4.946 8.420 1.00 0.00 N ATOM 660 CA HIS B 24 -0.995 -4.011 7.987 1.00 0.00 C ATOM 661 C HIS B 24 -2.327 -4.726 7.679 1.00 0.00 C ATOM 662 O HIS B 24 -2.348 -5.913 7.336 1.00 0.00 O ATOM 663 CB HIS B 24 -0.478 -3.207 6.785 1.00 0.00 C ATOM 664 CG HIS B 24 0.045 -4.059 5.659 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.731 -4.628 4.648 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.363 -4.328 5.423 1.00 0.00 C ATOM 667 CE1 HIS B 24 0.146 -5.217 3.819 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.408 -5.065 4.261 1.00 0.00 N ATOM 0 H HIS B 24 -0.071 -5.883 8.035 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.216 -3.325 8.805 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.284 -2.578 6.407 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.316 -2.540 7.121 1.00 0.00 H new ATOM 0 HD2 HIS B 24 2.204 -4.023 6.028 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.126 -5.744 2.916 1.00 0.00 H new ATOM 0 HE2 HIS B 24 2.249 -5.431 3.814 1.00 0.00 H new ATOM 676 N PHE B 25 -3.446 -4.004 7.812 1.00 0.00 N ATOM 677 CA PHE B 25 -4.800 -4.554 7.665 1.00 0.00 C ATOM 678 C PHE B 25 -5.278 -4.675 6.204 1.00 0.00 C ATOM 679 O PHE B 25 -6.306 -5.302 5.948 1.00 0.00 O ATOM 680 CB PHE B 25 -5.771 -3.716 8.515 1.00 0.00 C ATOM 681 CG PHE B 25 -5.879 -2.246 8.142 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.649 -1.850 7.032 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.232 -1.270 8.925 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.771 -0.488 6.703 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.369 0.093 8.606 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.144 0.484 7.500 1.00 0.00 C ATOM 0 H PHE B 25 -3.437 -3.007 8.028 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.776 -5.582 8.026 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.763 -4.163 8.446 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.463 -3.785 9.558 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.148 -2.595 6.430 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.630 -1.568 9.771 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.346 -0.190 5.839 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.878 0.840 9.212 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.257 1.532 7.263 1.00 0.00 H new ATOM 696 N TYR B 26 -4.556 -4.089 5.240 1.00 0.00 N ATOM 697 CA TYR B 26 -4.935 -4.090 3.819 1.00 0.00 C ATOM 698 C TYR B 26 -4.952 -5.491 3.173 1.00 0.00 C ATOM 699 O TYR B 26 -5.783 -5.718 2.290 1.00 0.00 O ATOM 700 CB TYR B 26 -3.978 -3.158 3.052 1.00 0.00 C ATOM 701 CG TYR B 26 -3.986 -3.351 1.543 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.162 -3.124 0.801 1.00 0.00 C ATOM 703 CD2 TYR B 26 -2.846 -3.872 0.897 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.209 -3.446 -0.570 1.00 0.00 C ATOM 705 CE2 TYR B 26 -2.876 -4.155 -0.479 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.062 -3.953 -1.218 1.00 0.00 C ATOM 707 OH TYR B 26 -4.115 -4.268 -2.543 1.00 0.00 O ATOM 0 H TYR B 26 -3.683 -3.595 5.426 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.963 -3.732 3.760 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.241 -2.124 3.275 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -2.964 -3.315 3.421 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.030 -2.702 1.285 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -1.945 -4.055 1.463 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.124 -3.305 -1.126 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.990 -4.528 -0.972 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.241 -4.603 -2.835 1.00 0.00 H new ATOM 717 N THR B 27 -4.041 -6.388 3.596 1.00 0.00 N ATOM 718 CA THR B 27 -3.682 -7.690 2.977 1.00 0.00 C ATOM 719 C THR B 27 -4.803 -8.283 2.090 1.00 0.00 C ATOM 720 O THR B 27 -5.802 -8.778 2.625 1.00 0.00 O ATOM 721 CB THR B 27 -3.205 -8.697 4.039 1.00 0.00 C ATOM 722 OG1 THR B 27 -4.064 -8.694 5.162 1.00 0.00 O ATOM 723 CG2 THR B 27 -1.794 -8.353 4.525 1.00 0.00 C ATOM 0 H THR B 27 -3.494 -6.215 4.439 1.00 0.00 H new ATOM 0 HA THR B 27 -2.851 -7.486 2.302 1.00 0.00 H new ATOM 0 HB THR B 27 -3.209 -9.680 3.568 1.00 0.00 H new ATOM 0 HG1 THR B 27 -4.995 -8.750 4.862 1.00 0.00 H new ATOM 0 HG21 THR B 27 -1.480 -9.079 5.275 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.103 -8.379 3.683 1.00 0.00 H new ATOM 0 HG23 THR B 27 -1.794 -7.355 4.964 1.00 0.00 H new ATOM 731 N PRO B 28 -4.685 -8.182 0.746 1.00 0.00 N ATOM 732 CA PRO B 28 -5.810 -8.327 -0.176 1.00 0.00 C ATOM 733 C PRO B 28 -6.218 -9.792 -0.373 1.00 0.00 C ATOM 734 O PRO B 28 -5.431 -10.714 -0.154 1.00 0.00 O ATOM 735 CB PRO B 28 -5.354 -7.687 -1.491 1.00 0.00 C ATOM 736 CG PRO B 28 -3.843 -7.894 -1.473 1.00 0.00 C ATOM 737 CD PRO B 28 -3.507 -7.747 0.009 1.00 0.00 C ATOM 0 HA PRO B 28 -6.701 -7.840 0.220 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.816 -8.167 -2.354 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.615 -6.630 -1.536 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.563 -8.875 -1.857 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.325 -7.153 -2.082 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.640 -8.353 0.272 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.259 -6.713 0.250 1.00 0.00 H new