USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 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 1 GLY N :NH3+ -98:sc= 0.0919 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0859 USER MOD Single : A 9 SER OG : rot 180:sc= -0.943 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0803 X(o=-0.08,f=-0.34) USER MOD Single : A 18 ASN : amide:sc= -1.88 K(o=-1.9,f=-4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -3.16 F(o=-5.8!,f=-3.2) USER MOD Single : B 5 HIS : no HD1:sc= -12.1! C(o=-12!,f=-13!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -2.03! C(o=-2!,f=-2!) USER MOD Single : B 16 TYR OH : rot 130:sc= -1.31! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.920 11.175 -1.760 1.00 0.00 N ATOM 2 CA GLY A 1 -0.847 9.805 -1.178 1.00 0.00 C ATOM 3 C GLY A 1 0.556 9.561 -0.618 1.00 0.00 C ATOM 4 O GLY A 1 1.493 10.265 -0.938 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.350 11.823 -1.069 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.038 11.504 -1.994 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.500 11.155 -2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.590 9.694 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.080 9.062 -1.941 1.00 0.00 H new ATOM 10 N ILE A 2 0.709 8.569 0.216 1.00 0.00 N ATOM 11 CA ILE A 2 2.052 8.284 0.794 1.00 0.00 C ATOM 12 C ILE A 2 2.944 7.653 -0.276 1.00 0.00 C ATOM 13 O ILE A 2 4.147 7.824 -0.275 1.00 0.00 O ATOM 14 CB ILE A 2 1.909 7.324 1.979 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.920 6.209 1.627 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.393 8.093 3.197 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.305 4.932 2.375 1.00 0.00 C ATOM 0 H ILE A 2 -0.037 7.944 0.522 1.00 0.00 H new ATOM 0 HA ILE A 2 2.504 9.214 1.139 1.00 0.00 H new ATOM 0 HB ILE A 2 2.881 6.886 2.206 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.093 6.509 1.895 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.925 6.029 0.552 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.291 7.411 4.041 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.098 8.884 3.453 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.423 8.532 2.966 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.602 4.138 2.125 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.311 4.630 2.085 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.277 5.117 3.449 1.00 0.00 H new ATOM 29 N VAL A 3 2.365 6.925 -1.190 1.00 0.00 N ATOM 30 CA VAL A 3 3.169 6.285 -2.257 1.00 0.00 C ATOM 31 C VAL A 3 3.824 7.363 -3.127 1.00 0.00 C ATOM 32 O VAL A 3 4.978 7.261 -3.492 1.00 0.00 O ATOM 33 CB VAL A 3 2.247 5.400 -3.104 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.910 6.107 -3.341 1.00 0.00 C ATOM 35 CG2 VAL A 3 2.904 5.114 -4.447 1.00 0.00 C ATOM 0 H VAL A 3 1.362 6.747 -1.240 1.00 0.00 H new ATOM 0 HA VAL A 3 3.956 5.672 -1.818 1.00 0.00 H new ATOM 0 HB VAL A 3 2.072 4.465 -2.572 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.263 5.469 -3.944 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.430 6.309 -2.383 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.083 7.047 -3.865 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.247 4.485 -5.047 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.085 6.053 -4.971 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.851 4.599 -4.286 1.00 0.00 H new ATOM 45 N GLU A 4 3.100 8.394 -3.460 1.00 0.00 N ATOM 46 CA GLU A 4 3.687 9.471 -4.305 1.00 0.00 C ATOM 47 C GLU A 4 4.762 10.211 -3.508 1.00 0.00 C ATOM 48 O GLU A 4 5.794 10.581 -4.031 1.00 0.00 O ATOM 49 CB GLU A 4 2.590 10.454 -4.719 1.00 0.00 C ATOM 50 CG GLU A 4 2.880 10.980 -6.127 1.00 0.00 C ATOM 51 CD GLU A 4 2.848 12.510 -6.118 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.759 13.099 -5.560 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.913 13.066 -6.670 1.00 0.00 O ATOM 0 H GLU A 4 2.129 8.538 -3.184 1.00 0.00 H new ATOM 0 HA GLU A 4 4.132 9.031 -5.197 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.618 9.961 -4.697 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.544 11.282 -4.012 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.855 10.628 -6.464 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.141 10.595 -6.830 1.00 0.00 H new ATOM 60 N GLN A 5 4.526 10.427 -2.245 1.00 0.00 N ATOM 61 CA GLN A 5 5.532 11.140 -1.410 1.00 0.00 C ATOM 62 C GLN A 5 6.618 10.158 -0.970 1.00 0.00 C ATOM 63 O GLN A 5 7.770 10.517 -0.821 1.00 0.00 O ATOM 64 CB GLN A 5 4.845 11.728 -0.175 1.00 0.00 C ATOM 65 CG GLN A 5 5.492 13.069 0.179 1.00 0.00 C ATOM 66 CD GLN A 5 6.608 12.844 1.200 1.00 0.00 C ATOM 67 OE1 GLN A 5 7.770 12.797 0.847 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.304 12.700 2.461 1.00 0.00 N ATOM 0 H GLN A 5 3.679 10.140 -1.754 1.00 0.00 H new ATOM 0 HA GLN A 5 5.983 11.943 -1.992 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.781 11.865 -0.368 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.930 11.038 0.665 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.895 13.538 -0.718 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.744 13.749 0.586 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.329 12.739 2.758 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.041 12.548 3.149 1.00 0.00 H new ATOM 77 N CYS A 6 6.262 8.921 -0.759 1.00 0.00 N ATOM 78 CA CYS A 6 7.275 7.917 -0.326 1.00 0.00 C ATOM 79 C CYS A 6 7.553 6.935 -1.469 1.00 0.00 C ATOM 80 O CYS A 6 8.019 5.835 -1.250 1.00 0.00 O ATOM 81 CB CYS A 6 6.746 7.149 0.888 1.00 0.00 C ATOM 82 SG CYS A 6 7.908 7.320 2.266 1.00 0.00 S ATOM 0 H CYS A 6 5.314 8.562 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 6 8.199 8.430 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.767 7.532 1.175 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.616 6.096 0.637 1.00 0.00 H new ATOM 87 N CYS A 7 7.271 7.320 -2.686 1.00 0.00 N ATOM 88 CA CYS A 7 7.524 6.399 -3.832 1.00 0.00 C ATOM 89 C CYS A 7 8.892 5.739 -3.663 1.00 0.00 C ATOM 90 O CYS A 7 9.003 4.531 -3.616 1.00 0.00 O ATOM 91 CB CYS A 7 7.499 7.181 -5.146 1.00 0.00 C ATOM 92 SG CYS A 7 7.424 6.017 -6.532 1.00 0.00 S ATOM 0 H CYS A 7 6.878 8.228 -2.935 1.00 0.00 H new ATOM 0 HA CYS A 7 6.747 5.635 -3.853 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.638 7.848 -5.169 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.388 7.806 -5.228 1.00 0.00 H new ATOM 97 N THR A 8 9.937 6.520 -3.568 1.00 0.00 N ATOM 98 CA THR A 8 11.293 5.926 -3.396 1.00 0.00 C ATOM 99 C THR A 8 11.212 4.815 -2.350 1.00 0.00 C ATOM 100 O THR A 8 11.256 5.064 -1.161 1.00 0.00 O ATOM 101 CB THR A 8 12.270 7.006 -2.924 1.00 0.00 C ATOM 102 OG1 THR A 8 11.950 8.239 -3.552 1.00 0.00 O ATOM 103 CG2 THR A 8 13.699 6.600 -3.289 1.00 0.00 C ATOM 0 H THR A 8 9.909 7.539 -3.602 1.00 0.00 H new ATOM 0 HA THR A 8 11.644 5.519 -4.344 1.00 0.00 H new ATOM 0 HB THR A 8 12.193 7.118 -1.843 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.574 8.932 -3.249 1.00 0.00 H new ATOM 0 HG21 THR A 8 14.393 7.370 -2.952 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.943 5.654 -2.805 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.780 6.486 -4.370 1.00 0.00 H new ATOM 111 N SER A 9 11.074 3.593 -2.780 1.00 0.00 N ATOM 112 CA SER A 9 10.967 2.475 -1.806 1.00 0.00 C ATOM 113 C SER A 9 9.824 2.780 -0.838 1.00 0.00 C ATOM 114 O SER A 9 9.111 3.750 -1.000 1.00 0.00 O ATOM 115 CB SER A 9 12.277 2.338 -1.028 1.00 0.00 C ATOM 116 OG SER A 9 13.221 3.276 -1.530 1.00 0.00 O ATOM 0 H SER A 9 11.031 3.321 -3.762 1.00 0.00 H new ATOM 0 HA SER A 9 10.771 1.541 -2.333 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.103 2.512 0.034 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.667 1.325 -1.125 1.00 0.00 H new ATOM 0 HG SER A 9 14.061 3.192 -1.033 1.00 0.00 H new ATOM 122 N ILE A 10 9.638 1.972 0.168 1.00 0.00 N ATOM 123 CA ILE A 10 8.534 2.246 1.128 1.00 0.00 C ATOM 124 C ILE A 10 9.115 2.747 2.445 1.00 0.00 C ATOM 125 O ILE A 10 10.210 2.388 2.830 1.00 0.00 O ATOM 126 CB ILE A 10 7.723 0.966 1.384 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.537 -0.025 2.232 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.371 0.312 0.049 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.618 -0.700 3.255 1.00 0.00 C ATOM 0 H ILE A 10 10.197 1.142 0.366 1.00 0.00 H new ATOM 0 HA ILE A 10 7.878 3.005 0.703 1.00 0.00 H new ATOM 0 HB ILE A 10 6.813 1.230 1.922 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.997 -0.776 1.590 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.346 0.497 2.743 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.796 -0.596 0.229 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.779 1.004 -0.550 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.287 0.061 -0.486 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.196 -1.402 3.856 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.179 0.057 3.905 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.825 -1.236 2.734 1.00 0.00 H new ATOM 141 N CYS A 11 8.381 3.552 3.153 1.00 0.00 N ATOM 142 CA CYS A 11 8.887 4.041 4.462 1.00 0.00 C ATOM 143 C CYS A 11 8.135 3.293 5.557 1.00 0.00 C ATOM 144 O CYS A 11 6.924 3.338 5.629 1.00 0.00 O ATOM 145 CB CYS A 11 8.662 5.556 4.608 1.00 0.00 C ATOM 146 SG CYS A 11 7.190 6.075 3.688 1.00 0.00 S ATOM 0 H CYS A 11 7.457 3.892 2.885 1.00 0.00 H new ATOM 0 HA CYS A 11 9.959 3.860 4.536 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.548 5.812 5.661 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.535 6.096 4.242 1.00 0.00 H new ATOM 151 N SER A 12 8.839 2.589 6.397 1.00 0.00 N ATOM 152 CA SER A 12 8.162 1.820 7.468 1.00 0.00 C ATOM 153 C SER A 12 7.024 1.003 6.853 1.00 0.00 C ATOM 154 O SER A 12 5.940 1.502 6.636 1.00 0.00 O ATOM 155 CB SER A 12 7.601 2.788 8.512 1.00 0.00 C ATOM 156 OG SER A 12 8.168 2.490 9.781 1.00 0.00 O ATOM 0 H SER A 12 9.856 2.515 6.385 1.00 0.00 H new ATOM 0 HA SER A 12 8.873 1.148 7.949 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.829 3.816 8.231 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.515 2.703 8.557 1.00 0.00 H new ATOM 0 HG SER A 12 7.812 3.109 10.452 1.00 0.00 H new ATOM 162 N LEU A 13 7.250 -0.255 6.578 1.00 0.00 N ATOM 163 CA LEU A 13 6.157 -1.078 5.993 1.00 0.00 C ATOM 164 C LEU A 13 4.958 -0.931 6.911 1.00 0.00 C ATOM 165 O LEU A 13 3.819 -0.947 6.489 1.00 0.00 O ATOM 166 CB LEU A 13 6.588 -2.545 5.920 1.00 0.00 C ATOM 167 CG LEU A 13 5.368 -3.425 5.642 1.00 0.00 C ATOM 168 CD1 LEU A 13 4.593 -2.865 4.448 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.830 -4.849 5.325 1.00 0.00 C ATOM 0 H LEU A 13 8.133 -0.741 6.732 1.00 0.00 H new ATOM 0 HA LEU A 13 5.917 -0.750 4.982 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.331 -2.677 5.134 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.058 -2.843 6.857 1.00 0.00 H new ATOM 0 HG LEU A 13 4.722 -3.437 6.520 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.724 -3.493 4.251 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.264 -1.850 4.671 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.238 -2.852 3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.962 -5.478 5.127 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.476 -4.835 4.447 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.382 -5.250 6.175 1.00 0.00 H new ATOM 181 N TYR A 14 5.221 -0.741 8.168 1.00 0.00 N ATOM 182 CA TYR A 14 4.117 -0.537 9.135 1.00 0.00 C ATOM 183 C TYR A 14 3.411 0.761 8.751 1.00 0.00 C ATOM 184 O TYR A 14 2.212 0.898 8.894 1.00 0.00 O ATOM 185 CB TYR A 14 4.683 -0.424 10.552 1.00 0.00 C ATOM 186 CG TYR A 14 5.544 -1.628 10.847 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.970 -2.904 10.893 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.917 -1.470 11.072 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.768 -4.022 11.165 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.715 -2.588 11.344 1.00 0.00 C ATOM 191 CZ TYR A 14 7.141 -3.864 11.390 1.00 0.00 C ATOM 192 OH TYR A 14 7.928 -4.965 11.657 1.00 0.00 O ATOM 0 H TYR A 14 6.159 -0.718 8.569 1.00 0.00 H new ATOM 0 HA TYR A 14 3.421 -1.376 9.112 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.270 0.489 10.649 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.870 -0.358 11.276 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.911 -3.026 10.719 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.360 -0.486 11.036 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.325 -5.006 11.201 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.774 -2.466 11.518 1.00 0.00 H new ATOM 0 HH TYR A 14 8.856 -4.680 11.787 1.00 0.00 H new ATOM 202 N GLN A 15 4.154 1.710 8.240 1.00 0.00 N ATOM 203 CA GLN A 15 3.533 2.994 7.818 1.00 0.00 C ATOM 204 C GLN A 15 2.667 2.732 6.586 1.00 0.00 C ATOM 205 O GLN A 15 1.533 3.162 6.509 1.00 0.00 O ATOM 206 CB GLN A 15 4.626 4.008 7.473 1.00 0.00 C ATOM 207 CG GLN A 15 4.907 4.888 8.692 1.00 0.00 C ATOM 208 CD GLN A 15 4.608 6.348 8.347 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.602 6.646 7.735 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.446 7.278 8.716 1.00 0.00 N ATOM 0 H GLN A 15 5.162 1.648 8.098 1.00 0.00 H new ATOM 0 HA GLN A 15 2.922 3.396 8.626 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.535 3.490 7.168 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.313 4.624 6.630 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.292 4.569 9.534 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.948 4.781 8.999 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.291 7.028 9.230 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.256 8.254 8.490 1.00 0.00 H new ATOM 219 N LEU A 16 3.183 2.006 5.626 1.00 0.00 N ATOM 220 CA LEU A 16 2.374 1.699 4.419 1.00 0.00 C ATOM 221 C LEU A 16 1.239 0.774 4.842 1.00 0.00 C ATOM 222 O LEU A 16 0.102 0.942 4.447 1.00 0.00 O ATOM 223 CB LEU A 16 3.247 1.004 3.372 1.00 0.00 C ATOM 224 CG LEU A 16 3.155 1.763 2.048 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.204 2.876 2.022 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.409 0.797 0.889 1.00 0.00 C ATOM 0 H LEU A 16 4.126 1.616 5.630 1.00 0.00 H new ATOM 0 HA LEU A 16 1.976 2.616 3.983 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.282 0.968 3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.920 -0.027 3.236 1.00 0.00 H new ATOM 0 HG LEU A 16 2.161 2.199 1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.138 3.417 1.078 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.024 3.565 2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.198 2.441 2.122 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.344 1.337 -0.056 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.403 0.361 0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.662 0.004 0.906 1.00 0.00 H new ATOM 238 N GLU A 17 1.540 -0.194 5.664 1.00 0.00 N ATOM 239 CA GLU A 17 0.479 -1.121 6.137 1.00 0.00 C ATOM 240 C GLU A 17 -0.557 -0.316 6.924 1.00 0.00 C ATOM 241 O GLU A 17 -1.745 -0.492 6.767 1.00 0.00 O ATOM 242 CB GLU A 17 1.095 -2.188 7.046 1.00 0.00 C ATOM 243 CG GLU A 17 1.980 -3.120 6.216 1.00 0.00 C ATOM 244 CD GLU A 17 1.216 -4.411 5.912 1.00 0.00 C ATOM 245 OE1 GLU A 17 0.287 -4.712 6.643 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.573 -5.075 4.954 1.00 0.00 O ATOM 0 H GLU A 17 2.475 -0.381 6.027 1.00 0.00 H new ATOM 0 HA GLU A 17 0.006 -1.609 5.285 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.684 -1.715 7.832 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.308 -2.760 7.538 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.272 -2.630 5.287 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.898 -3.347 6.759 1.00 0.00 H new ATOM 253 N ASN A 18 -0.110 0.578 7.763 1.00 0.00 N ATOM 254 CA ASN A 18 -1.066 1.405 8.553 1.00 0.00 C ATOM 255 C ASN A 18 -2.023 2.123 7.597 1.00 0.00 C ATOM 256 O ASN A 18 -3.085 2.570 7.983 1.00 0.00 O ATOM 257 CB ASN A 18 -0.291 2.439 9.372 1.00 0.00 C ATOM 258 CG ASN A 18 0.317 1.763 10.604 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.150 0.728 11.035 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.345 2.310 11.193 1.00 0.00 N ATOM 0 H ASN A 18 0.876 0.772 7.936 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.635 0.763 9.226 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.496 2.885 8.763 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.955 3.248 9.678 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.756 1.868 12.015 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.737 3.179 10.831 1.00 0.00 H new ATOM 267 N TYR A 19 -1.648 2.240 6.352 1.00 0.00 N ATOM 268 CA TYR A 19 -2.522 2.933 5.358 1.00 0.00 C ATOM 269 C TYR A 19 -3.941 2.352 5.396 1.00 0.00 C ATOM 270 O TYR A 19 -4.865 2.960 4.896 1.00 0.00 O ATOM 271 CB TYR A 19 -1.935 2.746 3.955 1.00 0.00 C ATOM 272 CG TYR A 19 -2.674 3.609 2.951 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.588 4.584 3.380 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.439 3.430 1.582 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.262 5.374 2.441 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.114 4.221 0.644 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.025 5.193 1.074 1.00 0.00 C ATOM 278 OH TYR A 19 -4.690 5.972 0.149 1.00 0.00 O ATOM 0 H TYR A 19 -0.769 1.884 5.977 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.569 3.993 5.606 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.877 3.008 3.959 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.003 1.698 3.663 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.771 4.725 4.435 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.736 2.681 1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.965 6.124 2.772 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.932 4.081 -0.411 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.409 5.718 -0.755 1.00 0.00 H new ATOM 288 N CYS A 20 -4.107 1.178 5.972 1.00 0.00 N ATOM 289 CA CYS A 20 -5.460 0.518 6.051 1.00 0.00 C ATOM 290 C CYS A 20 -6.585 1.542 5.868 1.00 0.00 C ATOM 291 O CYS A 20 -6.566 2.609 6.448 1.00 0.00 O ATOM 292 CB CYS A 20 -5.635 -0.142 7.423 1.00 0.00 C ATOM 293 SG CYS A 20 -4.168 -1.115 7.841 1.00 0.00 S ATOM 0 H CYS A 20 -3.351 0.641 6.397 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.514 -0.225 5.255 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.803 0.621 8.183 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.516 -0.784 7.416 1.00 0.00 H new ATOM 298 N ASN A 21 -7.565 1.224 5.068 1.00 0.00 N ATOM 299 CA ASN A 21 -8.688 2.181 4.850 1.00 0.00 C ATOM 300 C ASN A 21 -10.018 1.470 5.108 1.00 0.00 C ATOM 301 O ASN A 21 -10.098 0.739 6.081 1.00 0.00 O ATOM 302 CB ASN A 21 -8.656 2.694 3.408 1.00 0.00 C ATOM 303 CG ASN A 21 -7.213 2.714 2.901 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.720 1.646 2.334 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 -6.527 3.709 3.021 1.00 0.00 N flip ATOM 306 OXT ASN A 21 -10.935 1.670 4.327 1.00 0.00 O ATOM 0 H ASN A 21 -7.638 0.345 4.556 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.584 3.023 5.535 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.267 2.055 2.771 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.083 3.696 3.358 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.912 4.543 3.464 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.566 3.710 2.679 1.00 0.00 H new ATOM 383 N HIS B 5 8.930 -3.260 -2.851 1.00 0.00 N ATOM 384 CA HIS B 5 8.443 -2.018 -3.516 1.00 0.00 C ATOM 385 C HIS B 5 9.385 -1.624 -4.656 1.00 0.00 C ATOM 386 O HIS B 5 10.520 -2.055 -4.716 1.00 0.00 O ATOM 387 CB HIS B 5 8.414 -0.892 -2.486 1.00 0.00 C ATOM 388 CG HIS B 5 9.609 -1.030 -1.582 1.00 0.00 C ATOM 389 ND1 HIS B 5 9.522 -1.614 -0.329 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.925 -0.674 -1.739 1.00 0.00 C ATOM 391 CE1 HIS B 5 10.753 -1.592 0.214 1.00 0.00 C ATOM 392 NE2 HIS B 5 11.646 -1.030 -0.603 1.00 0.00 N ATOM 0 HA HIS B 5 7.447 -2.193 -3.922 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.429 0.077 -2.986 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.493 -0.937 -1.904 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.339 -0.191 -2.612 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.990 -1.982 1.193 1.00 0.00 H new ATOM 0 HE2 HIS B 5 12.642 -0.891 -0.432 1.00 0.00 H new ATOM 400 N LEU B 6 8.922 -0.798 -5.557 1.00 0.00 N ATOM 401 CA LEU B 6 9.788 -0.362 -6.690 1.00 0.00 C ATOM 402 C LEU B 6 9.506 1.110 -7.020 1.00 0.00 C ATOM 403 O LEU B 6 9.991 1.638 -8.002 1.00 0.00 O ATOM 404 CB LEU B 6 9.497 -1.225 -7.919 1.00 0.00 C ATOM 405 CG LEU B 6 10.816 -1.684 -8.544 1.00 0.00 C ATOM 406 CD1 LEU B 6 11.435 -2.783 -7.679 1.00 0.00 C ATOM 407 CD2 LEU B 6 10.551 -2.231 -9.948 1.00 0.00 C ATOM 0 H LEU B 6 7.980 -0.406 -5.557 1.00 0.00 H new ATOM 0 HA LEU B 6 10.834 -0.474 -6.406 1.00 0.00 H new ATOM 0 HB2 LEU B 6 8.896 -2.089 -7.636 1.00 0.00 H new ATOM 0 HB3 LEU B 6 8.916 -0.657 -8.646 1.00 0.00 H new ATOM 0 HG LEU B 6 11.502 -0.839 -8.605 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.375 -3.110 -8.124 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.623 -2.395 -6.678 1.00 0.00 H new ATOM 0 HD13 LEU B 6 10.749 -3.628 -7.618 1.00 0.00 H new ATOM 0 HD21 LEU B 6 11.490 -2.558 -10.394 1.00 0.00 H new ATOM 0 HD22 LEU B 6 9.865 -3.076 -9.886 1.00 0.00 H new ATOM 0 HD23 LEU B 6 10.109 -1.449 -10.566 1.00 0.00 H new ATOM 419 N CYS B 7 8.726 1.776 -6.210 1.00 0.00 N ATOM 420 CA CYS B 7 8.415 3.211 -6.478 1.00 0.00 C ATOM 421 C CYS B 7 7.675 3.332 -7.811 1.00 0.00 C ATOM 422 O CYS B 7 8.275 3.351 -8.867 1.00 0.00 O ATOM 423 CB CYS B 7 9.714 4.018 -6.536 1.00 0.00 C ATOM 424 SG CYS B 7 9.356 5.721 -7.046 1.00 0.00 S ATOM 0 H CYS B 7 8.290 1.388 -5.373 1.00 0.00 H new ATOM 0 HA CYS B 7 7.786 3.600 -5.677 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.199 4.015 -5.560 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.409 3.557 -7.238 1.00 0.00 H new ATOM 429 N GLY B 8 6.374 3.412 -7.768 1.00 0.00 N ATOM 430 CA GLY B 8 5.589 3.530 -9.028 1.00 0.00 C ATOM 431 C GLY B 8 4.405 2.564 -8.974 1.00 0.00 C ATOM 432 O GLY B 8 3.398 2.837 -8.352 1.00 0.00 O ATOM 0 H GLY B 8 5.819 3.401 -6.912 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.234 4.553 -9.155 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.221 3.303 -9.887 1.00 0.00 H new ATOM 436 N SER B 9 4.520 1.434 -9.615 1.00 0.00 N ATOM 437 CA SER B 9 3.403 0.450 -9.591 1.00 0.00 C ATOM 438 C SER B 9 3.632 -0.539 -8.447 1.00 0.00 C ATOM 439 O SER B 9 2.701 -1.073 -7.877 1.00 0.00 O ATOM 440 CB SER B 9 3.358 -0.305 -10.920 1.00 0.00 C ATOM 441 OG SER B 9 2.161 0.031 -11.610 1.00 0.00 O ATOM 0 H SER B 9 5.338 1.150 -10.154 1.00 0.00 H new ATOM 0 HA SER B 9 2.457 0.971 -9.442 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.226 -0.048 -11.527 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.400 -1.380 -10.743 1.00 0.00 H new ATOM 0 HG SER B 9 2.129 -0.450 -12.463 1.00 0.00 H new ATOM 447 N HIS B 10 4.868 -0.788 -8.107 1.00 0.00 N ATOM 448 CA HIS B 10 5.162 -1.739 -7.003 1.00 0.00 C ATOM 449 C HIS B 10 4.746 -1.123 -5.668 1.00 0.00 C ATOM 450 O HIS B 10 4.109 -1.761 -4.853 1.00 0.00 O ATOM 451 CB HIS B 10 6.661 -2.042 -6.980 1.00 0.00 C ATOM 452 CG HIS B 10 6.928 -3.304 -7.753 1.00 0.00 C ATOM 453 ND1 HIS B 10 7.454 -4.440 -7.158 1.00 0.00 N ATOM 454 CD2 HIS B 10 6.747 -3.625 -9.076 1.00 0.00 C ATOM 455 CE1 HIS B 10 7.571 -5.381 -8.112 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.154 -4.937 -9.300 1.00 0.00 N ATOM 0 H HIS B 10 5.687 -0.371 -8.549 1.00 0.00 H new ATOM 0 HA HIS B 10 4.605 -2.662 -7.163 1.00 0.00 H new ATOM 0 HB2 HIS B 10 7.218 -1.212 -7.415 1.00 0.00 H new ATOM 0 HB3 HIS B 10 7.005 -2.153 -5.952 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.349 -2.960 -9.828 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.956 -6.375 -7.938 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.137 -5.449 -10.182 1.00 0.00 H new ATOM 464 N LEU B 11 5.097 0.112 -5.434 1.00 0.00 N ATOM 465 CA LEU B 11 4.713 0.752 -4.148 1.00 0.00 C ATOM 466 C LEU B 11 3.190 0.813 -4.052 1.00 0.00 C ATOM 467 O LEU B 11 2.610 0.473 -3.040 1.00 0.00 O ATOM 468 CB LEU B 11 5.286 2.167 -4.079 1.00 0.00 C ATOM 469 CG LEU B 11 5.682 2.478 -2.636 1.00 0.00 C ATOM 470 CD1 LEU B 11 7.084 3.086 -2.612 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.683 3.469 -2.035 1.00 0.00 C ATOM 0 H LEU B 11 5.630 0.701 -6.074 1.00 0.00 H new ATOM 0 HA LEU B 11 5.111 0.166 -3.320 1.00 0.00 H new ATOM 0 HB2 LEU B 11 6.153 2.254 -4.734 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.548 2.889 -4.430 1.00 0.00 H new ATOM 0 HG LEU B 11 5.676 1.558 -2.051 1.00 0.00 H new ATOM 0 HD11 LEU B 11 7.367 3.308 -1.583 1.00 0.00 H new ATOM 0 HD12 LEU B 11 7.795 2.379 -3.039 1.00 0.00 H new ATOM 0 HD13 LEU B 11 7.092 4.006 -3.197 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.965 3.691 -1.006 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.687 4.389 -2.619 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.684 3.034 -2.051 1.00 0.00 H new ATOM 483 N VAL B 12 2.533 1.231 -5.099 1.00 0.00 N ATOM 484 CA VAL B 12 1.048 1.293 -5.052 1.00 0.00 C ATOM 485 C VAL B 12 0.514 -0.118 -4.845 1.00 0.00 C ATOM 486 O VAL B 12 -0.284 -0.368 -3.963 1.00 0.00 O ATOM 487 CB VAL B 12 0.508 1.864 -6.364 1.00 0.00 C ATOM 488 CG1 VAL B 12 -1.020 1.914 -6.311 1.00 0.00 C ATOM 489 CG2 VAL B 12 1.057 3.279 -6.568 1.00 0.00 C ATOM 0 H VAL B 12 2.957 1.530 -5.977 1.00 0.00 H new ATOM 0 HA VAL B 12 0.728 1.939 -4.234 1.00 0.00 H new ATOM 0 HB VAL B 12 0.821 1.228 -7.192 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -1.403 2.321 -7.247 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.412 0.907 -6.166 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.335 2.549 -5.483 1.00 0.00 H new ATOM 0 HG21 VAL B 12 0.673 3.687 -7.503 1.00 0.00 H new ATOM 0 HG22 VAL B 12 0.744 3.914 -5.739 1.00 0.00 H new ATOM 0 HG23 VAL B 12 2.146 3.245 -6.607 1.00 0.00 H new ATOM 499 N GLU B 13 0.971 -1.054 -5.628 1.00 0.00 N ATOM 500 CA GLU B 13 0.509 -2.449 -5.440 1.00 0.00 C ATOM 501 C GLU B 13 0.809 -2.836 -3.996 1.00 0.00 C ATOM 502 O GLU B 13 0.112 -3.624 -3.388 1.00 0.00 O ATOM 503 CB GLU B 13 1.261 -3.380 -6.394 1.00 0.00 C ATOM 504 CG GLU B 13 0.467 -4.676 -6.575 1.00 0.00 C ATOM 505 CD GLU B 13 1.360 -5.737 -7.222 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.487 -5.884 -6.778 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.901 -6.384 -8.149 1.00 0.00 O ATOM 0 H GLU B 13 1.640 -0.911 -6.384 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.557 -2.534 -5.650 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.405 -2.891 -7.358 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.252 -3.601 -5.998 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.104 -5.030 -5.610 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.409 -4.494 -7.198 1.00 0.00 H new ATOM 514 N ALA B 14 1.848 -2.268 -3.441 1.00 0.00 N ATOM 515 CA ALA B 14 2.206 -2.576 -2.033 1.00 0.00 C ATOM 516 C ALA B 14 1.145 -1.984 -1.108 1.00 0.00 C ATOM 517 O ALA B 14 0.654 -2.636 -0.210 1.00 0.00 O ATOM 518 CB ALA B 14 3.571 -1.967 -1.705 1.00 0.00 C ATOM 0 H ALA B 14 2.464 -1.602 -3.908 1.00 0.00 H new ATOM 0 HA ALA B 14 2.254 -3.656 -1.894 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.832 -2.194 -0.671 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.326 -2.386 -2.370 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.529 -0.886 -1.839 1.00 0.00 H new ATOM 524 N LEU B 15 0.780 -0.753 -1.333 1.00 0.00 N ATOM 525 CA LEU B 15 -0.258 -0.116 -0.477 1.00 0.00 C ATOM 526 C LEU B 15 -1.533 -0.958 -0.553 1.00 0.00 C ATOM 527 O LEU B 15 -2.259 -1.102 0.410 1.00 0.00 O ATOM 528 CB LEU B 15 -0.507 1.329 -0.959 1.00 0.00 C ATOM 529 CG LEU B 15 -1.749 1.406 -1.856 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.003 1.478 -0.983 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.665 2.659 -2.732 1.00 0.00 C ATOM 0 H LEU B 15 1.156 -0.160 -2.073 1.00 0.00 H new ATOM 0 HA LEU B 15 0.072 -0.069 0.561 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.635 1.986 -0.098 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.364 1.688 -1.507 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.798 0.520 -2.490 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.886 1.533 -1.619 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.062 0.588 -0.356 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.956 2.365 -0.351 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.546 2.716 -3.371 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.618 3.544 -2.098 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.770 2.610 -3.352 1.00 0.00 H new ATOM 543 N TYR B 16 -1.803 -1.525 -1.691 1.00 0.00 N ATOM 544 CA TYR B 16 -3.015 -2.370 -1.815 1.00 0.00 C ATOM 545 C TYR B 16 -2.818 -3.616 -0.955 1.00 0.00 C ATOM 546 O TYR B 16 -3.653 -3.973 -0.149 1.00 0.00 O ATOM 547 CB TYR B 16 -3.203 -2.781 -3.278 1.00 0.00 C ATOM 548 CG TYR B 16 -4.602 -2.439 -3.730 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.707 -2.994 -3.072 1.00 0.00 C ATOM 550 CD2 TYR B 16 -4.795 -1.569 -4.809 1.00 0.00 C ATOM 551 CE1 TYR B 16 -7.004 -2.678 -3.495 1.00 0.00 C ATOM 552 CE2 TYR B 16 -6.091 -1.253 -5.231 1.00 0.00 C ATOM 553 CZ TYR B 16 -7.196 -1.807 -4.575 1.00 0.00 C ATOM 554 OH TYR B 16 -8.474 -1.496 -4.992 1.00 0.00 O ATOM 0 H TYR B 16 -1.239 -1.440 -2.537 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.896 -1.820 -1.485 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.473 -2.270 -3.906 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.026 -3.851 -3.390 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.559 -3.665 -2.239 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.943 -1.141 -5.316 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.856 -3.106 -2.988 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.239 -0.581 -6.064 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.565 -0.523 -5.070 1.00 0.00 H new ATOM 564 N LEU B 17 -1.708 -4.276 -1.128 1.00 0.00 N ATOM 565 CA LEU B 17 -1.426 -5.503 -0.334 1.00 0.00 C ATOM 566 C LEU B 17 -1.159 -5.155 1.133 1.00 0.00 C ATOM 567 O LEU B 17 -1.604 -5.844 2.030 1.00 0.00 O ATOM 568 CB LEU B 17 -0.207 -6.219 -0.919 1.00 0.00 C ATOM 569 CG LEU B 17 -0.531 -7.701 -1.117 1.00 0.00 C ATOM 570 CD1 LEU B 17 0.558 -8.353 -1.970 1.00 0.00 C ATOM 571 CD2 LEU B 17 -0.594 -8.394 0.246 1.00 0.00 C ATOM 0 H LEU B 17 -0.978 -4.016 -1.791 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.299 -6.155 -0.381 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.072 -5.767 -1.871 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.648 -6.109 -0.251 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.493 -7.799 -1.621 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.327 -9.409 -2.111 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.604 -7.859 -2.941 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.520 -8.256 -1.467 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.825 -9.450 0.107 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.368 -8.296 0.749 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -1.370 -7.930 0.855 1.00 0.00 H new ATOM 583 N VAL B 18 -0.421 -4.110 1.394 1.00 0.00 N ATOM 584 CA VAL B 18 -0.122 -3.761 2.815 1.00 0.00 C ATOM 585 C VAL B 18 -1.427 -3.565 3.577 1.00 0.00 C ATOM 586 O VAL B 18 -1.606 -4.091 4.658 1.00 0.00 O ATOM 587 CB VAL B 18 0.706 -2.473 2.899 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.936 -2.571 1.997 1.00 0.00 C ATOM 589 CG2 VAL B 18 -0.154 -1.295 2.466 1.00 0.00 C ATOM 0 H VAL B 18 -0.016 -3.488 0.694 1.00 0.00 H new ATOM 0 HA VAL B 18 0.451 -4.577 3.255 1.00 0.00 H new ATOM 0 HB VAL B 18 1.038 -2.329 3.927 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.513 -1.649 2.068 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.554 -3.411 2.314 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.619 -2.723 0.965 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.431 -0.377 2.524 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.490 -1.447 1.440 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.020 -1.216 3.123 1.00 0.00 H new ATOM 599 N CYS B 19 -2.343 -2.814 3.036 1.00 0.00 N ATOM 600 CA CYS B 19 -3.625 -2.602 3.759 1.00 0.00 C ATOM 601 C CYS B 19 -4.611 -1.871 2.856 1.00 0.00 C ATOM 602 O CYS B 19 -5.402 -1.066 3.306 1.00 0.00 O ATOM 603 CB CYS B 19 -3.362 -1.767 5.009 1.00 0.00 C ATOM 604 SG CYS B 19 -4.122 -2.568 6.441 1.00 0.00 S ATOM 0 H CYS B 19 -2.262 -2.343 2.135 1.00 0.00 H new ATOM 0 HA CYS B 19 -4.047 -3.566 4.042 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -2.289 -1.658 5.167 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.769 -0.764 4.881 1.00 0.00 H new ATOM 609 N GLY B 20 -4.571 -2.142 1.586 1.00 0.00 N ATOM 610 CA GLY B 20 -5.515 -1.455 0.660 1.00 0.00 C ATOM 611 C GLY B 20 -6.651 -2.407 0.282 1.00 0.00 C ATOM 612 O GLY B 20 -7.812 -2.080 0.408 1.00 0.00 O ATOM 0 H GLY B 20 -3.931 -2.805 1.148 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -5.920 -0.561 1.135 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -4.988 -1.129 -0.236 1.00 0.00 H new ATOM 616 N GLU B 21 -6.327 -3.582 -0.181 1.00 0.00 N ATOM 617 CA GLU B 21 -7.391 -4.553 -0.570 1.00 0.00 C ATOM 618 C GLU B 21 -8.511 -4.550 0.476 1.00 0.00 C ATOM 619 O GLU B 21 -9.644 -4.877 0.184 1.00 0.00 O ATOM 620 CB GLU B 21 -6.789 -5.956 -0.663 1.00 0.00 C ATOM 621 CG GLU B 21 -5.953 -6.070 -1.940 1.00 0.00 C ATOM 622 CD GLU B 21 -5.509 -7.521 -2.133 1.00 0.00 C ATOM 623 OE1 GLU B 21 -4.579 -7.930 -1.458 1.00 0.00 O ATOM 624 OE2 GLU B 21 -6.108 -8.199 -2.952 1.00 0.00 O ATOM 0 H GLU B 21 -5.371 -3.913 -0.307 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.803 -4.263 -1.537 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.167 -6.155 0.210 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.582 -6.704 -0.667 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -6.536 -5.740 -2.800 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -5.082 -5.418 -1.876 1.00 0.00 H new ATOM 631 N ARG B 22 -8.203 -4.197 1.694 1.00 0.00 N ATOM 632 CA ARG B 22 -9.247 -4.189 2.754 1.00 0.00 C ATOM 633 C ARG B 22 -10.106 -2.927 2.647 1.00 0.00 C ATOM 634 O ARG B 22 -11.318 -2.993 2.600 1.00 0.00 O ATOM 635 CB ARG B 22 -8.576 -4.229 4.128 1.00 0.00 C ATOM 636 CG ARG B 22 -8.413 -5.683 4.575 1.00 0.00 C ATOM 637 CD ARG B 22 -9.731 -6.185 5.168 1.00 0.00 C ATOM 638 NE ARG B 22 -9.496 -6.682 6.553 1.00 0.00 N ATOM 639 CZ ARG B 22 -9.653 -5.879 7.570 1.00 0.00 C ATOM 640 NH1 ARG B 22 -8.713 -5.030 7.881 1.00 0.00 N ATOM 641 NH2 ARG B 22 -10.750 -5.927 8.275 1.00 0.00 N ATOM 0 H ARG B 22 -7.272 -3.914 2.000 1.00 0.00 H new ATOM 0 HA ARG B 22 -9.885 -5.063 2.626 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -7.603 -3.740 4.083 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -9.176 -3.680 4.853 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -8.123 -6.305 3.728 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -7.616 -5.760 5.315 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -10.467 -5.381 5.179 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -10.140 -6.983 4.548 1.00 0.00 H new ATOM 0 HE ARG B 22 -9.212 -7.650 6.706 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -7.856 -4.994 7.330 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -8.835 -4.402 8.676 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -11.484 -6.592 8.031 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -10.873 -5.300 9.070 1.00 0.00 H new ATOM 655 N GLY B 23 -9.490 -1.780 2.622 1.00 0.00 N ATOM 656 CA GLY B 23 -10.273 -0.513 2.535 1.00 0.00 C ATOM 657 C GLY B 23 -10.440 -0.093 1.073 1.00 0.00 C ATOM 658 O GLY B 23 -11.109 0.875 0.770 1.00 0.00 O ATOM 0 H GLY B 23 -8.477 -1.663 2.658 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -11.251 -0.650 2.996 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.766 0.275 3.092 1.00 0.00 H new ATOM 662 N PHE B 24 -9.840 -0.809 0.163 1.00 0.00 N ATOM 663 CA PHE B 24 -9.969 -0.442 -1.275 1.00 0.00 C ATOM 664 C PHE B 24 -11.042 -1.314 -1.932 1.00 0.00 C ATOM 665 O PHE B 24 -11.373 -1.140 -3.088 1.00 0.00 O ATOM 666 CB PHE B 24 -8.629 -0.664 -1.982 1.00 0.00 C ATOM 667 CG PHE B 24 -7.726 0.524 -1.744 1.00 0.00 C ATOM 668 CD1 PHE B 24 -7.824 1.253 -0.553 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.791 0.898 -2.717 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.987 2.354 -0.336 1.00 0.00 C ATOM 671 CE2 PHE B 24 -5.954 1.999 -2.499 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.052 2.727 -1.308 1.00 0.00 C ATOM 0 H PHE B 24 -9.267 -1.631 0.352 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.254 0.607 -1.356 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.156 -1.573 -1.610 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.789 -0.803 -3.051 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.545 0.966 0.198 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.715 0.337 -3.637 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.063 2.916 0.583 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.233 2.286 -3.250 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.406 3.576 -1.139 1.00 0.00 H new