USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 338 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 15 GLN : amide:sc= -0.164 K(o=1.2,f=-0.98!) USER MOD Set 1.2: A 19 TYR OH : rot -150:sc= 1.38 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -5.22! C(o=-5.2!,f=-7.4!) USER MOD Single : B 24 ASN : amide:sc= -0.183 K(o=-0.18,f=-1.5!) USER MOD Single : B 25 GLN : amide:sc= 0 X(o=0,f=0.2) USER MOD Single : B 26 HIS : no HD1:sc= -6.24! C(o=-6.2!,f=-15!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 47 TYR OH : rot 110:sc= -0.145 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.557 9.062 6.756 1.00 0.00 N ATOM 2 CA GLY A 1 -4.630 9.726 5.737 1.00 0.00 C ATOM 3 C GLY A 1 -3.365 9.041 5.343 1.00 0.00 C ATOM 4 O GLY A 1 -2.285 9.580 5.487 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.387 9.668 6.917 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.868 8.138 6.393 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.048 8.928 7.653 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.209 9.893 4.828 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.362 10.707 6.129 1.00 0.00 H new ATOM 10 N ILE A 2 -3.461 7.842 4.838 1.00 0.00 N ATOM 11 CA ILE A 2 -2.234 7.104 4.426 1.00 0.00 C ATOM 12 C ILE A 2 -1.695 7.694 3.120 1.00 0.00 C ATOM 13 O ILE A 2 -0.519 7.607 2.826 1.00 0.00 O ATOM 14 CB ILE A 2 -2.576 5.629 4.212 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.891 4.978 5.561 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.385 4.916 3.567 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.159 3.487 5.356 1.00 0.00 C ATOM 0 H ILE A 2 -4.337 7.341 4.693 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.478 7.195 5.206 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.444 5.549 3.558 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.056 5.117 6.248 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.760 5.456 6.014 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.629 3.865 3.415 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.160 5.379 2.606 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.516 4.996 4.220 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.383 3.022 6.316 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.007 3.359 4.684 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.278 3.015 4.922 1.00 0.00 H new ATOM 29 N VAL A 3 -2.548 8.290 2.332 1.00 0.00 N ATOM 30 CA VAL A 3 -2.091 8.881 1.041 1.00 0.00 C ATOM 31 C VAL A 3 -1.255 10.133 1.315 1.00 0.00 C ATOM 32 O VAL A 3 -0.361 10.476 0.567 1.00 0.00 O ATOM 33 CB VAL A 3 -3.317 9.242 0.190 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.402 8.186 0.399 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.867 10.612 0.609 1.00 0.00 C ATOM 0 H VAL A 3 -3.544 8.394 2.527 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.477 8.159 0.502 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.023 9.278 -0.859 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.275 8.437 -0.203 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.022 7.210 0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.683 8.157 1.452 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.736 10.857 -0.001 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.158 10.582 1.659 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.098 11.372 0.467 1.00 0.00 H new ATOM 45 N GLU A 4 -1.552 10.816 2.380 1.00 0.00 N ATOM 46 CA GLU A 4 -0.796 12.054 2.716 1.00 0.00 C ATOM 47 C GLU A 4 0.647 11.698 3.078 1.00 0.00 C ATOM 48 O GLU A 4 1.496 12.559 3.200 1.00 0.00 O ATOM 49 CB GLU A 4 -1.467 12.743 3.905 1.00 0.00 C ATOM 50 CG GLU A 4 -2.987 12.635 3.760 1.00 0.00 C ATOM 51 CD GLU A 4 -3.611 14.024 3.900 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.003 14.863 4.545 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.685 14.227 3.359 1.00 0.00 O ATOM 0 H GLU A 4 -2.291 10.570 3.038 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.793 12.723 1.856 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.145 12.280 4.838 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.168 13.790 3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.241 12.206 2.791 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.389 11.965 4.520 1.00 0.00 H new ATOM 60 N GLN A 5 0.934 10.437 3.252 1.00 0.00 N ATOM 61 CA GLN A 5 2.324 10.035 3.607 1.00 0.00 C ATOM 62 C GLN A 5 3.015 9.417 2.387 1.00 0.00 C ATOM 63 O GLN A 5 4.215 9.523 2.225 1.00 0.00 O ATOM 64 CB GLN A 5 2.283 9.013 4.746 1.00 0.00 C ATOM 65 CG GLN A 5 2.779 9.667 6.038 1.00 0.00 C ATOM 66 CD GLN A 5 4.166 9.125 6.384 1.00 0.00 C ATOM 67 OE1 GLN A 5 5.152 9.825 6.267 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.285 7.898 6.811 1.00 0.00 N ATOM 0 H GLN A 5 0.268 9.670 3.164 1.00 0.00 H new ATOM 0 HA GLN A 5 2.883 10.915 3.926 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.267 8.643 4.880 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.905 8.153 4.499 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.820 10.750 5.918 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.083 9.462 6.852 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.458 7.310 6.909 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.205 7.527 7.046 1.00 0.00 H new ATOM 77 N CYS A 6 2.275 8.767 1.528 1.00 0.00 N ATOM 78 CA CYS A 6 2.905 8.141 0.328 1.00 0.00 C ATOM 79 C CYS A 6 2.594 8.971 -0.923 1.00 0.00 C ATOM 80 O CYS A 6 3.403 9.073 -1.825 1.00 0.00 O ATOM 81 CB CYS A 6 2.362 6.723 0.145 1.00 0.00 C ATOM 82 SG CYS A 6 2.902 5.690 1.529 1.00 0.00 S ATOM 0 H CYS A 6 1.266 8.643 1.604 1.00 0.00 H new ATOM 0 HA CYS A 6 3.985 8.104 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.273 6.742 0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.718 6.304 -0.796 1.00 0.00 H new ATOM 87 N CYS A 7 1.432 9.561 -0.992 1.00 0.00 N ATOM 88 CA CYS A 7 1.084 10.375 -2.193 1.00 0.00 C ATOM 89 C CYS A 7 2.037 11.568 -2.300 1.00 0.00 C ATOM 90 O CYS A 7 2.082 12.249 -3.305 1.00 0.00 O ATOM 91 CB CYS A 7 -0.354 10.872 -2.077 1.00 0.00 C ATOM 92 SG CYS A 7 -1.062 11.061 -3.730 1.00 0.00 S ATOM 0 H CYS A 7 0.711 9.516 -0.272 1.00 0.00 H new ATOM 0 HA CYS A 7 1.179 9.758 -3.087 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.947 10.168 -1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.379 11.825 -1.548 1.00 0.00 H new ATOM 97 N THR A 8 2.808 11.818 -1.279 1.00 0.00 N ATOM 98 CA THR A 8 3.773 12.950 -1.333 1.00 0.00 C ATOM 99 C THR A 8 5.172 12.369 -1.530 1.00 0.00 C ATOM 100 O THR A 8 5.990 12.903 -2.254 1.00 0.00 O ATOM 101 CB THR A 8 3.723 13.738 -0.022 1.00 0.00 C ATOM 102 OG1 THR A 8 4.483 14.931 -0.162 1.00 0.00 O ATOM 103 CG2 THR A 8 4.304 12.888 1.107 1.00 0.00 C ATOM 0 H THR A 8 2.811 11.286 -0.409 1.00 0.00 H new ATOM 0 HA THR A 8 3.521 13.622 -2.153 1.00 0.00 H new ATOM 0 HB THR A 8 2.689 13.991 0.214 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.452 15.439 0.676 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.268 13.450 2.041 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.720 11.973 1.211 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.338 12.634 0.876 1.00 0.00 H new ATOM 111 N SER A 9 5.437 11.259 -0.898 1.00 0.00 N ATOM 112 CA SER A 9 6.764 10.603 -1.043 1.00 0.00 C ATOM 113 C SER A 9 6.532 9.145 -1.445 1.00 0.00 C ATOM 114 O SER A 9 5.548 8.541 -1.069 1.00 0.00 O ATOM 115 CB SER A 9 7.517 10.661 0.287 1.00 0.00 C ATOM 116 OG SER A 9 8.082 11.956 0.449 1.00 0.00 O ATOM 0 H SER A 9 4.784 10.775 -0.282 1.00 0.00 H new ATOM 0 HA SER A 9 7.358 11.113 -1.801 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.839 10.441 1.112 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.301 9.904 0.308 1.00 0.00 H new ATOM 0 HG SER A 9 8.564 11.998 1.301 1.00 0.00 H new ATOM 122 N ILE A 10 7.416 8.575 -2.213 1.00 0.00 N ATOM 123 CA ILE A 10 7.216 7.161 -2.637 1.00 0.00 C ATOM 124 C ILE A 10 7.619 6.229 -1.490 1.00 0.00 C ATOM 125 O ILE A 10 8.760 5.829 -1.372 1.00 0.00 O ATOM 126 CB ILE A 10 8.069 6.881 -3.884 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.294 7.303 -5.135 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.394 5.388 -3.982 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.811 8.656 -5.625 1.00 0.00 C ATOM 0 H ILE A 10 8.263 9.022 -2.564 1.00 0.00 H new ATOM 0 HA ILE A 10 6.168 6.987 -2.881 1.00 0.00 H new ATOM 0 HB ILE A 10 8.998 7.447 -3.808 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.410 6.553 -5.917 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.229 7.368 -4.911 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.999 5.205 -4.870 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.947 5.077 -3.096 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.468 4.818 -4.050 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.259 8.956 -6.516 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.672 9.403 -4.844 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.871 8.575 -5.866 1.00 0.00 H new ATOM 141 N CYS A 11 6.684 5.878 -0.649 1.00 0.00 N ATOM 142 CA CYS A 11 6.999 4.971 0.490 1.00 0.00 C ATOM 143 C CYS A 11 7.646 3.690 -0.041 1.00 0.00 C ATOM 144 O CYS A 11 7.705 3.463 -1.231 1.00 0.00 O ATOM 145 CB CYS A 11 5.708 4.614 1.230 1.00 0.00 C ATOM 146 SG CYS A 11 4.862 6.129 1.742 1.00 0.00 S ATOM 0 H CYS A 11 5.712 6.182 -0.703 1.00 0.00 H new ATOM 0 HA CYS A 11 7.686 5.472 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.058 4.023 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.935 4.000 2.102 1.00 0.00 H new ATOM 151 N SER A 12 8.128 2.852 0.837 1.00 0.00 N ATOM 152 CA SER A 12 8.771 1.583 0.391 1.00 0.00 C ATOM 153 C SER A 12 7.844 0.406 0.695 1.00 0.00 C ATOM 154 O SER A 12 7.012 0.470 1.578 1.00 0.00 O ATOM 155 CB SER A 12 10.091 1.399 1.140 1.00 0.00 C ATOM 156 OG SER A 12 9.821 1.154 2.514 1.00 0.00 O ATOM 0 H SER A 12 8.104 2.992 1.847 1.00 0.00 H new ATOM 0 HA SER A 12 8.960 1.625 -0.682 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.651 0.567 0.714 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.711 2.289 1.032 1.00 0.00 H new ATOM 0 HG SER A 12 10.665 1.034 2.997 1.00 0.00 H new ATOM 162 N LEU A 13 7.982 -0.671 -0.028 1.00 0.00 N ATOM 163 CA LEU A 13 7.110 -1.852 0.222 1.00 0.00 C ATOM 164 C LEU A 13 7.037 -2.115 1.726 1.00 0.00 C ATOM 165 O LEU A 13 6.075 -2.662 2.226 1.00 0.00 O ATOM 166 CB LEU A 13 7.695 -3.077 -0.485 1.00 0.00 C ATOM 167 CG LEU A 13 6.561 -3.974 -0.977 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.167 -3.568 -2.399 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.026 -5.431 -0.974 1.00 0.00 C ATOM 0 H LEU A 13 8.661 -0.784 -0.781 1.00 0.00 H new ATOM 0 HA LEU A 13 6.109 -1.657 -0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.315 -2.763 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.340 -3.630 0.198 1.00 0.00 H new ATOM 0 HG LEU A 13 5.700 -3.865 -0.317 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.358 -4.209 -2.749 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.835 -2.530 -2.402 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.027 -3.676 -3.060 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.217 -6.072 -1.325 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.887 -5.539 -1.633 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.306 -5.722 0.039 1.00 0.00 H new ATOM 181 N TYR A 14 8.049 -1.726 2.454 1.00 0.00 N ATOM 182 CA TYR A 14 8.036 -1.953 3.925 1.00 0.00 C ATOM 183 C TYR A 14 6.948 -1.088 4.563 1.00 0.00 C ATOM 184 O TYR A 14 6.202 -1.539 5.408 1.00 0.00 O ATOM 185 CB TYR A 14 9.399 -1.582 4.516 1.00 0.00 C ATOM 186 CG TYR A 14 9.552 -2.274 5.892 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.619 -3.688 5.988 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.619 -1.514 7.084 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.750 -4.307 7.236 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.751 -2.150 8.325 1.00 0.00 C ATOM 191 CZ TYR A 14 9.817 -3.542 8.399 1.00 0.00 C ATOM 192 OH TYR A 14 9.944 -4.162 9.625 1.00 0.00 O ATOM 0 H TYR A 14 8.882 -1.262 2.093 1.00 0.00 H new ATOM 0 HA TYR A 14 7.831 -3.004 4.128 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.199 -1.895 3.845 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.481 -0.501 4.626 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.569 -4.290 5.093 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.568 -0.436 7.036 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.799 -5.384 7.298 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.802 -1.561 9.229 1.00 0.00 H new ATOM 0 HH TYR A 14 9.977 -3.484 10.332 1.00 0.00 H new ATOM 202 N GLN A 15 6.851 0.153 4.168 1.00 0.00 N ATOM 203 CA GLN A 15 5.807 1.036 4.761 1.00 0.00 C ATOM 204 C GLN A 15 4.420 0.523 4.371 1.00 0.00 C ATOM 205 O GLN A 15 3.521 0.467 5.186 1.00 0.00 O ATOM 206 CB GLN A 15 5.988 2.468 4.247 1.00 0.00 C ATOM 207 CG GLN A 15 7.129 3.145 5.011 1.00 0.00 C ATOM 208 CD GLN A 15 6.781 4.616 5.255 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.905 5.159 4.611 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.435 5.287 6.163 1.00 0.00 N ATOM 0 H GLN A 15 7.446 0.591 3.465 1.00 0.00 H new ATOM 0 HA GLN A 15 5.904 1.029 5.847 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.207 2.457 3.179 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.064 3.032 4.377 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.295 2.638 5.961 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.056 3.069 4.443 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.170 4.831 6.703 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.211 6.268 6.332 1.00 0.00 H new ATOM 219 N LEU A 16 4.233 0.144 3.137 1.00 0.00 N ATOM 220 CA LEU A 16 2.897 -0.365 2.720 1.00 0.00 C ATOM 221 C LEU A 16 2.568 -1.620 3.524 1.00 0.00 C ATOM 222 O LEU A 16 1.429 -1.868 3.866 1.00 0.00 O ATOM 223 CB LEU A 16 2.914 -0.696 1.228 1.00 0.00 C ATOM 224 CG LEU A 16 2.972 0.602 0.423 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.403 1.142 0.432 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.539 0.326 -1.018 1.00 0.00 C ATOM 0 H LEU A 16 4.942 0.164 2.404 1.00 0.00 H new ATOM 0 HA LEU A 16 2.140 0.397 2.905 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.775 -1.322 0.993 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.023 -1.264 0.960 1.00 0.00 H new ATOM 0 HG LEU A 16 2.303 1.338 0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.446 2.068 -0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.712 1.337 1.459 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.072 0.407 -0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.580 1.251 -1.594 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.208 -0.409 -1.465 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.520 -0.060 -1.024 1.00 0.00 H new ATOM 238 N GLU A 17 3.556 -2.407 3.846 1.00 0.00 N ATOM 239 CA GLU A 17 3.288 -3.626 4.642 1.00 0.00 C ATOM 240 C GLU A 17 2.644 -3.203 5.962 1.00 0.00 C ATOM 241 O GLU A 17 1.947 -3.965 6.601 1.00 0.00 O ATOM 242 CB GLU A 17 4.608 -4.348 4.915 1.00 0.00 C ATOM 243 CG GLU A 17 4.848 -5.402 3.832 1.00 0.00 C ATOM 244 CD GLU A 17 5.848 -6.441 4.342 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.827 -6.723 5.529 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.619 -6.937 3.537 1.00 0.00 O ATOM 0 H GLU A 17 4.532 -2.256 3.592 1.00 0.00 H new ATOM 0 HA GLU A 17 2.621 -4.298 4.102 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.430 -3.632 4.929 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.580 -4.820 5.897 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.908 -5.886 3.567 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.229 -4.929 2.927 1.00 0.00 H new ATOM 253 N ASN A 18 2.872 -1.982 6.368 1.00 0.00 N ATOM 254 CA ASN A 18 2.275 -1.494 7.641 1.00 0.00 C ATOM 255 C ASN A 18 0.787 -1.202 7.432 1.00 0.00 C ATOM 256 O ASN A 18 0.010 -1.217 8.366 1.00 0.00 O ATOM 257 CB ASN A 18 2.985 -0.211 8.078 1.00 0.00 C ATOM 258 CG ASN A 18 3.906 -0.509 9.262 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.494 -0.428 10.402 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.145 -0.849 9.038 1.00 0.00 N ATOM 0 H ASN A 18 3.447 -1.302 5.871 1.00 0.00 H new ATOM 0 HA ASN A 18 2.391 -2.258 8.410 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.563 0.197 7.249 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.251 0.545 8.357 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.769 -1.047 9.820 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.490 -0.917 8.081 1.00 0.00 H new ATOM 267 N TYR A 19 0.378 -0.931 6.219 1.00 0.00 N ATOM 268 CA TYR A 19 -1.064 -0.635 5.981 1.00 0.00 C ATOM 269 C TYR A 19 -1.860 -1.945 5.972 1.00 0.00 C ATOM 270 O TYR A 19 -3.050 -1.955 5.724 1.00 0.00 O ATOM 271 CB TYR A 19 -1.242 0.069 4.630 1.00 0.00 C ATOM 272 CG TYR A 19 -0.186 1.213 4.492 1.00 0.00 C ATOM 273 CD1 TYR A 19 0.600 1.641 5.606 1.00 0.00 C ATOM 274 CD2 TYR A 19 0.028 1.856 3.248 1.00 0.00 C ATOM 275 CE1 TYR A 19 1.545 2.664 5.455 1.00 0.00 C ATOM 276 CE2 TYR A 19 0.977 2.876 3.121 1.00 0.00 C ATOM 277 CZ TYR A 19 1.732 3.278 4.220 1.00 0.00 C ATOM 278 OH TYR A 19 2.666 4.286 4.084 1.00 0.00 O ATOM 0 H TYR A 19 0.974 -0.902 5.392 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.427 0.015 6.777 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.125 -0.648 3.817 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.249 0.479 4.552 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.465 1.173 6.570 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.549 1.555 2.386 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.133 2.979 6.304 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.125 3.355 2.164 1.00 0.00 H new ATOM 0 HH TYR A 19 2.377 4.908 3.384 1.00 0.00 H new ATOM 288 N CYS A 20 -1.215 -3.050 6.236 1.00 0.00 N ATOM 289 CA CYS A 20 -1.937 -4.353 6.235 1.00 0.00 C ATOM 290 C CYS A 20 -1.763 -5.043 7.590 1.00 0.00 C ATOM 291 O CYS A 20 -1.102 -6.056 7.700 1.00 0.00 O ATOM 292 CB CYS A 20 -1.363 -5.245 5.135 1.00 0.00 C ATOM 293 SG CYS A 20 -2.118 -4.810 3.550 1.00 0.00 S ATOM 0 H CYS A 20 -0.220 -3.105 6.452 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.998 -4.179 6.054 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.281 -5.123 5.080 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.554 -6.293 5.365 1.00 0.00 H new ATOM 298 N ASN A 21 -2.355 -4.505 8.621 1.00 0.00 N ATOM 299 CA ASN A 21 -2.227 -5.132 9.968 1.00 0.00 C ATOM 300 C ASN A 21 -2.819 -4.196 11.023 1.00 0.00 C ATOM 301 O ASN A 21 -2.084 -3.361 11.525 1.00 0.00 O ATOM 302 CB ASN A 21 -0.749 -5.380 10.279 1.00 0.00 C ATOM 303 CG ASN A 21 0.053 -4.111 9.986 1.00 0.00 C ATOM 304 OD1 ASN A 21 -0.510 -3.077 9.690 1.00 0.00 O ATOM 305 ND2 ASN A 21 1.356 -4.148 10.055 1.00 0.00 N ATOM 306 OXT ASN A 21 -3.997 -4.330 11.312 1.00 0.00 O ATOM 0 H ASN A 21 -2.922 -3.658 8.589 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.764 -6.080 9.979 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.629 -5.666 11.324 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.373 -6.208 9.677 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.901 -3.308 9.860 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.829 -5.017 10.304 1.00 0.00 H new ATOM 314 N PHE B 22 6.213 -3.235 -6.398 1.00 0.00 N ATOM 315 CA PHE B 22 7.460 -2.774 -5.724 1.00 0.00 C ATOM 316 C PHE B 22 7.388 -1.257 -5.519 1.00 0.00 C ATOM 317 O PHE B 22 6.338 -0.657 -5.639 1.00 0.00 O ATOM 318 CB PHE B 22 8.666 -3.112 -6.607 1.00 0.00 C ATOM 319 CG PHE B 22 9.893 -3.409 -5.764 1.00 0.00 C ATOM 320 CD1 PHE B 22 9.877 -3.231 -4.369 1.00 0.00 C ATOM 321 CD2 PHE B 22 11.061 -3.864 -6.393 1.00 0.00 C ATOM 322 CE1 PHE B 22 11.024 -3.510 -3.614 1.00 0.00 C ATOM 323 CE2 PHE B 22 12.206 -4.142 -5.636 1.00 0.00 C ATOM 324 CZ PHE B 22 12.187 -3.965 -4.247 1.00 0.00 C ATOM 0 HA PHE B 22 7.564 -3.270 -4.759 1.00 0.00 H new ATOM 0 HB2 PHE B 22 8.433 -3.974 -7.232 1.00 0.00 H new ATOM 0 HB3 PHE B 22 8.875 -2.279 -7.278 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.981 -2.879 -3.880 1.00 0.00 H new ATOM 0 HD2 PHE B 22 11.078 -4.000 -7.464 1.00 0.00 H new ATOM 0 HE1 PHE B 22 11.011 -3.374 -2.543 1.00 0.00 H new ATOM 0 HE2 PHE B 22 13.104 -4.493 -6.123 1.00 0.00 H new ATOM 0 HZ PHE B 22 13.070 -4.180 -3.664 1.00 0.00 H new ATOM 336 N VAL B 23 8.495 -0.631 -5.226 1.00 0.00 N ATOM 337 CA VAL B 23 8.489 0.844 -5.031 1.00 0.00 C ATOM 338 C VAL B 23 8.888 1.511 -6.346 1.00 0.00 C ATOM 339 O VAL B 23 8.781 0.929 -7.407 1.00 0.00 O ATOM 340 CB VAL B 23 9.470 1.217 -3.903 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.889 1.375 -4.444 1.00 0.00 C ATOM 342 CG2 VAL B 23 9.035 2.529 -3.243 1.00 0.00 C ATOM 0 H VAL B 23 9.404 -1.079 -5.113 1.00 0.00 H new ATOM 0 HA VAL B 23 7.495 1.188 -4.745 1.00 0.00 H new ATOM 0 HB VAL B 23 9.460 0.412 -3.168 1.00 0.00 H new ATOM 0 HG11 VAL B 23 11.562 1.638 -3.628 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.214 0.437 -4.894 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.906 2.163 -5.197 1.00 0.00 H new ATOM 0 HG21 VAL B 23 9.734 2.785 -2.447 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.025 3.325 -3.987 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.035 2.412 -2.824 1.00 0.00 H new ATOM 352 N ASN B 24 9.330 2.726 -6.280 1.00 0.00 N ATOM 353 CA ASN B 24 9.728 3.450 -7.518 1.00 0.00 C ATOM 354 C ASN B 24 8.468 3.939 -8.232 1.00 0.00 C ATOM 355 O ASN B 24 8.427 4.052 -9.440 1.00 0.00 O ATOM 356 CB ASN B 24 10.510 2.508 -8.435 1.00 0.00 C ATOM 357 CG ASN B 24 11.645 3.279 -9.112 1.00 0.00 C ATOM 358 OD1 ASN B 24 11.612 4.492 -9.182 1.00 0.00 O ATOM 359 ND2 ASN B 24 12.655 2.624 -9.614 1.00 0.00 N ATOM 0 H ASN B 24 9.436 3.258 -5.416 1.00 0.00 H new ATOM 0 HA ASN B 24 10.359 4.301 -7.263 1.00 0.00 H new ATOM 0 HB2 ASN B 24 10.915 1.676 -7.859 1.00 0.00 H new ATOM 0 HB3 ASN B 24 9.846 2.082 -9.187 1.00 0.00 H new ATOM 0 HD21 ASN B 24 13.417 3.130 -10.065 1.00 0.00 H new ATOM 0 HD22 ASN B 24 12.683 1.606 -9.555 1.00 0.00 H new ATOM 366 N GLN B 25 7.437 4.228 -7.486 1.00 0.00 N ATOM 367 CA GLN B 25 6.173 4.711 -8.107 1.00 0.00 C ATOM 368 C GLN B 25 5.388 5.527 -7.077 1.00 0.00 C ATOM 369 O GLN B 25 5.636 5.448 -5.890 1.00 0.00 O ATOM 370 CB GLN B 25 5.334 3.510 -8.552 1.00 0.00 C ATOM 371 CG GLN B 25 4.823 3.741 -9.976 1.00 0.00 C ATOM 372 CD GLN B 25 5.351 2.634 -10.892 1.00 0.00 C ATOM 373 OE1 GLN B 25 6.496 2.660 -11.295 1.00 0.00 O ATOM 374 NE2 GLN B 25 4.559 1.656 -11.238 1.00 0.00 N ATOM 0 H GLN B 25 7.417 4.150 -6.469 1.00 0.00 H new ATOM 0 HA GLN B 25 6.402 5.334 -8.972 1.00 0.00 H new ATOM 0 HB2 GLN B 25 5.933 2.600 -8.513 1.00 0.00 H new ATOM 0 HB3 GLN B 25 4.494 3.368 -7.872 1.00 0.00 H new ATOM 0 HG2 GLN B 25 3.733 3.748 -9.986 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.151 4.715 -10.338 1.00 0.00 H new ATOM 0 HE21 GLN B 25 3.597 1.634 -10.899 1.00 0.00 H new ATOM 0 HE22 GLN B 25 4.902 0.913 -11.847 1.00 0.00 H new ATOM 383 N HIS B 26 4.443 6.312 -7.519 1.00 0.00 N ATOM 384 CA HIS B 26 3.648 7.130 -6.560 1.00 0.00 C ATOM 385 C HIS B 26 2.222 6.568 -6.528 1.00 0.00 C ATOM 386 O HIS B 26 1.922 5.612 -7.215 1.00 0.00 O ATOM 387 CB HIS B 26 3.628 8.581 -7.040 1.00 0.00 C ATOM 388 CG HIS B 26 3.877 9.492 -5.873 1.00 0.00 C ATOM 389 ND1 HIS B 26 4.844 9.194 -4.939 1.00 0.00 N ATOM 390 CD2 HIS B 26 3.321 10.690 -5.522 1.00 0.00 C ATOM 391 CE1 HIS B 26 4.854 10.202 -4.061 1.00 0.00 C ATOM 392 NE2 HIS B 26 3.938 11.142 -4.374 1.00 0.00 N ATOM 0 H HIS B 26 4.188 6.422 -8.500 1.00 0.00 H new ATOM 0 HA HIS B 26 4.085 7.094 -5.562 1.00 0.00 H new ATOM 0 HB2 HIS B 26 4.390 8.734 -7.805 1.00 0.00 H new ATOM 0 HB3 HIS B 26 2.666 8.812 -7.498 1.00 0.00 H new ATOM 0 HD2 HIS B 26 2.531 11.198 -6.054 1.00 0.00 H new ATOM 0 HE1 HIS B 26 5.513 10.257 -3.207 1.00 0.00 H new ATOM 0 HE2 HIS B 26 3.743 12.006 -3.868 1.00 0.00 H new ATOM 400 N LEU B 27 1.331 7.128 -5.748 1.00 0.00 N ATOM 401 CA LEU B 27 -0.054 6.563 -5.726 1.00 0.00 C ATOM 402 C LEU B 27 -1.076 7.569 -5.178 1.00 0.00 C ATOM 403 O LEU B 27 -0.806 8.737 -5.035 1.00 0.00 O ATOM 404 CB LEU B 27 -0.089 5.291 -4.870 1.00 0.00 C ATOM 405 CG LEU B 27 1.103 5.256 -3.915 1.00 0.00 C ATOM 406 CD1 LEU B 27 1.130 6.537 -3.080 1.00 0.00 C ATOM 407 CD2 LEU B 27 0.962 4.046 -2.994 1.00 0.00 C ATOM 0 H LEU B 27 1.495 7.931 -5.140 1.00 0.00 H new ATOM 0 HA LEU B 27 -0.325 6.330 -6.756 1.00 0.00 H new ATOM 0 HB2 LEU B 27 -1.019 5.253 -4.302 1.00 0.00 H new ATOM 0 HB3 LEU B 27 -0.073 4.412 -5.514 1.00 0.00 H new ATOM 0 HG LEU B 27 2.030 5.182 -4.483 1.00 0.00 H new ATOM 0 HD11 LEU B 27 1.981 6.510 -2.399 1.00 0.00 H new ATOM 0 HD12 LEU B 27 1.221 7.400 -3.740 1.00 0.00 H new ATOM 0 HD13 LEU B 27 0.208 6.616 -2.504 1.00 0.00 H new ATOM 0 HD21 LEU B 27 1.808 4.011 -2.307 1.00 0.00 H new ATOM 0 HD22 LEU B 27 0.036 4.128 -2.425 1.00 0.00 H new ATOM 0 HD23 LEU B 27 0.941 3.135 -3.591 1.00 0.00 H new ATOM 419 N CYS B 28 -2.260 7.078 -4.904 1.00 0.00 N ATOM 420 CA CYS B 28 -3.404 7.898 -4.387 1.00 0.00 C ATOM 421 C CYS B 28 -4.707 7.249 -4.846 1.00 0.00 C ATOM 422 O CYS B 28 -4.773 6.648 -5.900 1.00 0.00 O ATOM 423 CB CYS B 28 -3.362 9.355 -4.872 1.00 0.00 C ATOM 424 SG CYS B 28 -2.961 10.441 -3.473 1.00 0.00 S ATOM 0 H CYS B 28 -2.491 6.092 -5.024 1.00 0.00 H new ATOM 0 HA CYS B 28 -3.332 7.925 -3.300 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -2.617 9.467 -5.660 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -4.324 9.636 -5.301 1.00 0.00 H new ATOM 429 N GLY B 29 -5.743 7.351 -4.063 1.00 0.00 N ATOM 430 CA GLY B 29 -7.034 6.726 -4.462 1.00 0.00 C ATOM 431 C GLY B 29 -6.785 5.281 -4.903 1.00 0.00 C ATOM 432 O GLY B 29 -6.378 4.445 -4.121 1.00 0.00 O ATOM 0 H GLY B 29 -5.752 7.838 -3.167 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -7.734 6.747 -3.627 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -7.489 7.292 -5.274 1.00 0.00 H new ATOM 436 N SER B 30 -7.029 4.981 -6.149 1.00 0.00 N ATOM 437 CA SER B 30 -6.813 3.589 -6.637 1.00 0.00 C ATOM 438 C SER B 30 -5.330 3.222 -6.537 1.00 0.00 C ATOM 439 O SER B 30 -4.966 2.256 -5.897 1.00 0.00 O ATOM 440 CB SER B 30 -7.259 3.484 -8.094 1.00 0.00 C ATOM 441 OG SER B 30 -8.649 3.769 -8.184 1.00 0.00 O ATOM 0 H SER B 30 -7.369 5.639 -6.850 1.00 0.00 H new ATOM 0 HA SER B 30 -7.396 2.904 -6.022 1.00 0.00 H new ATOM 0 HB2 SER B 30 -6.693 4.182 -8.710 1.00 0.00 H new ATOM 0 HB3 SER B 30 -7.056 2.484 -8.477 1.00 0.00 H new ATOM 0 HG SER B 30 -8.936 3.704 -9.119 1.00 0.00 H new ATOM 447 N ASP B 31 -4.472 3.977 -7.170 1.00 0.00 N ATOM 448 CA ASP B 31 -3.016 3.655 -7.111 1.00 0.00 C ATOM 449 C ASP B 31 -2.632 3.298 -5.676 1.00 0.00 C ATOM 450 O ASP B 31 -1.808 2.436 -5.443 1.00 0.00 O ATOM 451 CB ASP B 31 -2.192 4.860 -7.569 1.00 0.00 C ATOM 452 CG ASP B 31 -2.773 5.415 -8.869 1.00 0.00 C ATOM 453 OD1 ASP B 31 -2.449 4.879 -9.916 1.00 0.00 O ATOM 454 OD2 ASP B 31 -3.532 6.368 -8.797 1.00 0.00 O ATOM 0 H ASP B 31 -4.715 4.799 -7.723 1.00 0.00 H new ATOM 0 HA ASP B 31 -2.812 2.811 -7.770 1.00 0.00 H new ATOM 0 HB2 ASP B 31 -2.197 5.631 -6.798 1.00 0.00 H new ATOM 0 HB3 ASP B 31 -1.153 4.567 -7.719 1.00 0.00 H new ATOM 459 N LEU B 32 -3.221 3.949 -4.711 1.00 0.00 N ATOM 460 CA LEU B 32 -2.880 3.635 -3.297 1.00 0.00 C ATOM 461 C LEU B 32 -3.380 2.232 -2.959 1.00 0.00 C ATOM 462 O LEU B 32 -2.615 1.290 -2.912 1.00 0.00 O ATOM 463 CB LEU B 32 -3.543 4.652 -2.368 1.00 0.00 C ATOM 464 CG LEU B 32 -2.505 5.189 -1.382 1.00 0.00 C ATOM 465 CD1 LEU B 32 -2.232 6.664 -1.681 1.00 0.00 C ATOM 466 CD2 LEU B 32 -3.037 5.048 0.045 1.00 0.00 C ATOM 0 H LEU B 32 -3.920 4.681 -4.840 1.00 0.00 H new ATOM 0 HA LEU B 32 -1.799 3.681 -3.165 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -3.966 5.471 -2.950 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -4.367 4.185 -1.828 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.580 4.621 -1.483 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -1.492 7.047 -0.978 1.00 0.00 H new ATOM 0 HD12 LEU B 32 -1.853 6.765 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -3.156 7.233 -1.580 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -2.298 5.431 0.748 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -3.962 5.616 0.146 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.231 3.997 0.259 1.00 0.00 H new ATOM 478 N VAL B 33 -4.658 2.081 -2.733 1.00 0.00 N ATOM 479 CA VAL B 33 -5.194 0.730 -2.408 1.00 0.00 C ATOM 480 C VAL B 33 -4.574 -0.285 -3.365 1.00 0.00 C ATOM 481 O VAL B 33 -4.389 -1.439 -3.033 1.00 0.00 O ATOM 482 CB VAL B 33 -6.718 0.726 -2.564 1.00 0.00 C ATOM 483 CG1 VAL B 33 -7.303 1.966 -1.887 1.00 0.00 C ATOM 484 CG2 VAL B 33 -7.085 0.742 -4.051 1.00 0.00 C ATOM 0 H VAL B 33 -5.349 2.831 -2.759 1.00 0.00 H new ATOM 0 HA VAL B 33 -4.945 0.470 -1.379 1.00 0.00 H new ATOM 0 HB VAL B 33 -7.124 -0.172 -2.099 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -8.387 1.964 -1.998 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -7.046 1.957 -0.828 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -6.893 2.862 -2.352 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -8.170 0.739 -4.158 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -6.677 1.639 -4.517 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -6.670 -0.141 -4.538 1.00 0.00 H new ATOM 494 N GLU B 34 -4.236 0.146 -4.548 1.00 0.00 N ATOM 495 CA GLU B 34 -3.610 -0.779 -5.525 1.00 0.00 C ATOM 496 C GLU B 34 -2.242 -1.193 -4.993 1.00 0.00 C ATOM 497 O GLU B 34 -1.952 -2.361 -4.836 1.00 0.00 O ATOM 498 CB GLU B 34 -3.443 -0.063 -6.865 1.00 0.00 C ATOM 499 CG GLU B 34 -4.568 -0.477 -7.815 1.00 0.00 C ATOM 500 CD GLU B 34 -4.280 0.070 -9.215 1.00 0.00 C ATOM 501 OE1 GLU B 34 -3.118 0.114 -9.584 1.00 0.00 O ATOM 502 OE2 GLU B 34 -5.226 0.435 -9.892 1.00 0.00 O ATOM 0 H GLU B 34 -4.368 1.102 -4.879 1.00 0.00 H new ATOM 0 HA GLU B 34 -4.237 -1.659 -5.665 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -3.459 1.017 -6.716 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -2.476 -0.310 -7.302 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -4.650 -1.563 -7.847 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -5.523 -0.096 -7.453 1.00 0.00 H new ATOM 509 N ALA B 35 -1.400 -0.239 -4.701 1.00 0.00 N ATOM 510 CA ALA B 35 -0.054 -0.576 -4.167 1.00 0.00 C ATOM 511 C ALA B 35 -0.222 -1.452 -2.926 1.00 0.00 C ATOM 512 O ALA B 35 0.310 -2.542 -2.845 1.00 0.00 O ATOM 513 CB ALA B 35 0.688 0.709 -3.794 1.00 0.00 C ATOM 0 H ALA B 35 -1.588 0.758 -4.810 1.00 0.00 H new ATOM 0 HA ALA B 35 0.521 -1.111 -4.923 1.00 0.00 H new ATOM 0 HB1 ALA B 35 1.674 0.459 -3.403 1.00 0.00 H new ATOM 0 HB2 ALA B 35 0.797 1.336 -4.679 1.00 0.00 H new ATOM 0 HB3 ALA B 35 0.122 1.248 -3.034 1.00 0.00 H new ATOM 519 N LEU B 36 -0.967 -0.990 -1.958 1.00 0.00 N ATOM 520 CA LEU B 36 -1.173 -1.807 -0.732 1.00 0.00 C ATOM 521 C LEU B 36 -1.792 -3.145 -1.135 1.00 0.00 C ATOM 522 O LEU B 36 -1.755 -4.110 -0.398 1.00 0.00 O ATOM 523 CB LEU B 36 -2.118 -1.076 0.231 1.00 0.00 C ATOM 524 CG LEU B 36 -1.579 0.326 0.570 1.00 0.00 C ATOM 525 CD1 LEU B 36 -0.049 0.359 0.479 1.00 0.00 C ATOM 526 CD2 LEU B 36 -2.165 1.348 -0.404 1.00 0.00 C ATOM 0 H LEU B 36 -1.439 -0.086 -1.965 1.00 0.00 H new ATOM 0 HA LEU B 36 -0.217 -1.970 -0.234 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -3.107 -0.991 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -2.232 -1.657 1.146 1.00 0.00 H new ATOM 0 HG LEU B 36 -1.874 0.571 1.590 1.00 0.00 H new ATOM 0 HD11 LEU B 36 0.308 1.359 0.723 1.00 0.00 H new ATOM 0 HD12 LEU B 36 0.373 -0.359 1.183 1.00 0.00 H new ATOM 0 HD13 LEU B 36 0.261 0.100 -0.533 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -1.783 2.340 -0.164 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.878 1.086 -1.422 1.00 0.00 H new ATOM 0 HD23 LEU B 36 -3.252 1.348 -0.321 1.00 0.00 H new ATOM 538 N TYR B 37 -2.358 -3.205 -2.311 1.00 0.00 N ATOM 539 CA TYR B 37 -2.981 -4.474 -2.782 1.00 0.00 C ATOM 540 C TYR B 37 -1.906 -5.341 -3.440 1.00 0.00 C ATOM 541 O TYR B 37 -2.092 -6.522 -3.658 1.00 0.00 O ATOM 542 CB TYR B 37 -4.082 -4.152 -3.799 1.00 0.00 C ATOM 543 CG TYR B 37 -4.742 -5.469 -4.280 1.00 0.00 C ATOM 544 CD1 TYR B 37 -4.098 -6.300 -5.232 1.00 0.00 C ATOM 545 CD2 TYR B 37 -6.003 -5.873 -3.778 1.00 0.00 C ATOM 546 CE1 TYR B 37 -4.704 -7.488 -5.663 1.00 0.00 C ATOM 547 CE2 TYR B 37 -6.594 -7.065 -4.218 1.00 0.00 C ATOM 548 CZ TYR B 37 -5.947 -7.868 -5.159 1.00 0.00 C ATOM 549 OH TYR B 37 -6.538 -9.039 -5.587 1.00 0.00 O ATOM 0 H TYR B 37 -2.415 -2.426 -2.967 1.00 0.00 H new ATOM 0 HA TYR B 37 -3.417 -5.010 -1.939 1.00 0.00 H new ATOM 0 HB2 TYR B 37 -4.831 -3.502 -3.347 1.00 0.00 H new ATOM 0 HB3 TYR B 37 -3.662 -3.612 -4.648 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -3.134 -6.015 -5.627 1.00 0.00 H new ATOM 0 HD2 TYR B 37 -6.513 -5.258 -3.051 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -4.205 -8.112 -6.389 1.00 0.00 H new ATOM 0 HE2 TYR B 37 -7.555 -7.364 -3.827 1.00 0.00 H new ATOM 0 HH TYR B 37 -7.400 -9.154 -5.136 1.00 0.00 H new ATOM 559 N LEU B 38 -0.774 -4.765 -3.745 1.00 0.00 N ATOM 560 CA LEU B 38 0.320 -5.559 -4.378 1.00 0.00 C ATOM 561 C LEU B 38 1.193 -6.160 -3.277 1.00 0.00 C ATOM 562 O LEU B 38 1.597 -7.304 -3.342 1.00 0.00 O ATOM 563 CB LEU B 38 1.191 -4.663 -5.270 1.00 0.00 C ATOM 564 CG LEU B 38 0.393 -3.451 -5.745 1.00 0.00 C ATOM 565 CD1 LEU B 38 1.276 -2.573 -6.633 1.00 0.00 C ATOM 566 CD2 LEU B 38 -0.824 -3.914 -6.544 1.00 0.00 C ATOM 0 H LEU B 38 -0.559 -3.781 -3.584 1.00 0.00 H new ATOM 0 HA LEU B 38 -0.121 -6.345 -4.991 1.00 0.00 H new ATOM 0 HB2 LEU B 38 2.071 -4.334 -4.717 1.00 0.00 H new ATOM 0 HB3 LEU B 38 1.548 -5.231 -6.129 1.00 0.00 H new ATOM 0 HG LEU B 38 0.061 -2.879 -4.878 1.00 0.00 H new ATOM 0 HD11 LEU B 38 0.706 -1.708 -6.972 1.00 0.00 H new ATOM 0 HD12 LEU B 38 2.143 -2.236 -6.065 1.00 0.00 H new ATOM 0 HD13 LEU B 38 1.610 -3.148 -7.497 1.00 0.00 H new ATOM 0 HD21 LEU B 38 -1.390 -3.046 -6.881 1.00 0.00 H new ATOM 0 HD22 LEU B 38 -0.494 -4.490 -7.409 1.00 0.00 H new ATOM 0 HD23 LEU B 38 -1.457 -4.538 -5.913 1.00 0.00 H new ATOM 578 N VAL B 39 1.485 -5.391 -2.265 1.00 0.00 N ATOM 579 CA VAL B 39 2.332 -5.904 -1.153 1.00 0.00 C ATOM 580 C VAL B 39 1.498 -6.840 -0.273 1.00 0.00 C ATOM 581 O VAL B 39 2.024 -7.659 0.455 1.00 0.00 O ATOM 582 CB VAL B 39 2.843 -4.719 -0.324 1.00 0.00 C ATOM 583 CG1 VAL B 39 3.254 -3.584 -1.265 1.00 0.00 C ATOM 584 CG2 VAL B 39 1.735 -4.217 0.607 1.00 0.00 C ATOM 0 H VAL B 39 1.172 -4.426 -2.160 1.00 0.00 H new ATOM 0 HA VAL B 39 3.182 -6.455 -1.554 1.00 0.00 H new ATOM 0 HB VAL B 39 3.698 -5.041 0.270 1.00 0.00 H new ATOM 0 HG11 VAL B 39 3.618 -2.740 -0.679 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.044 -3.931 -1.931 1.00 0.00 H new ATOM 0 HG13 VAL B 39 2.393 -3.272 -1.856 1.00 0.00 H new ATOM 0 HG21 VAL B 39 2.105 -3.375 1.193 1.00 0.00 H new ATOM 0 HG22 VAL B 39 0.878 -3.897 0.014 1.00 0.00 H new ATOM 0 HG23 VAL B 39 1.432 -5.021 1.278 1.00 0.00 H new ATOM 594 N CYS B 40 0.200 -6.722 -0.335 1.00 0.00 N ATOM 595 CA CYS B 40 -0.672 -7.596 0.495 1.00 0.00 C ATOM 596 C CYS B 40 -1.432 -8.573 -0.405 1.00 0.00 C ATOM 597 O CYS B 40 -2.287 -9.309 0.045 1.00 0.00 O ATOM 598 CB CYS B 40 -1.672 -6.727 1.258 1.00 0.00 C ATOM 599 SG CYS B 40 -0.782 -5.449 2.178 1.00 0.00 S ATOM 0 H CYS B 40 -0.295 -6.055 -0.927 1.00 0.00 H new ATOM 0 HA CYS B 40 -0.058 -8.159 1.198 1.00 0.00 H new ATOM 0 HB2 CYS B 40 -2.375 -6.267 0.563 1.00 0.00 H new ATOM 0 HB3 CYS B 40 -2.257 -7.342 1.942 1.00 0.00 H new ATOM 604 N GLY B 41 -1.130 -8.585 -1.675 1.00 0.00 N ATOM 605 CA GLY B 41 -1.840 -9.514 -2.599 1.00 0.00 C ATOM 606 C GLY B 41 -1.315 -10.936 -2.398 1.00 0.00 C ATOM 607 O GLY B 41 -1.890 -11.894 -2.876 1.00 0.00 O ATOM 0 H GLY B 41 -0.424 -7.993 -2.112 1.00 0.00 H new ATOM 0 HA2 GLY B 41 -2.913 -9.481 -2.410 1.00 0.00 H new ATOM 0 HA3 GLY B 41 -1.688 -9.202 -3.632 1.00 0.00 H new ATOM 611 N GLU B 42 -0.227 -11.081 -1.694 1.00 0.00 N ATOM 612 CA GLU B 42 0.335 -12.440 -1.464 1.00 0.00 C ATOM 613 C GLU B 42 -0.399 -13.109 -0.304 1.00 0.00 C ATOM 614 O GLU B 42 -1.176 -14.024 -0.487 1.00 0.00 O ATOM 615 CB GLU B 42 1.823 -12.323 -1.131 1.00 0.00 C ATOM 616 CG GLU B 42 2.463 -13.712 -1.151 1.00 0.00 C ATOM 617 CD GLU B 42 3.453 -13.800 -2.314 1.00 0.00 C ATOM 618 OE1 GLU B 42 3.396 -12.943 -3.181 1.00 0.00 O ATOM 619 OE2 GLU B 42 4.251 -14.723 -2.318 1.00 0.00 O ATOM 0 H GLU B 42 0.297 -10.317 -1.268 1.00 0.00 H new ATOM 0 HA GLU B 42 0.210 -13.043 -2.363 1.00 0.00 H new ATOM 0 HB2 GLU B 42 2.318 -11.673 -1.853 1.00 0.00 H new ATOM 0 HB3 GLU B 42 1.952 -11.866 -0.150 1.00 0.00 H new ATOM 0 HG2 GLU B 42 2.975 -13.902 -0.208 1.00 0.00 H new ATOM 0 HG3 GLU B 42 1.694 -14.477 -1.255 1.00 0.00 H new ATOM 626 N ARG B 43 -0.154 -12.656 0.888 1.00 0.00 N ATOM 627 CA ARG B 43 -0.829 -13.257 2.073 1.00 0.00 C ATOM 628 C ARG B 43 -2.295 -12.821 2.105 1.00 0.00 C ATOM 629 O ARG B 43 -2.778 -12.164 1.204 1.00 0.00 O ATOM 630 CB ARG B 43 -0.130 -12.783 3.349 1.00 0.00 C ATOM 631 CG ARG B 43 -0.293 -11.268 3.485 1.00 0.00 C ATOM 632 CD ARG B 43 0.155 -10.828 4.880 1.00 0.00 C ATOM 633 NE ARG B 43 1.598 -10.457 4.844 1.00 0.00 N ATOM 634 CZ ARG B 43 1.997 -9.470 4.089 1.00 0.00 C ATOM 635 NH1 ARG B 43 1.731 -8.239 4.430 1.00 0.00 N ATOM 636 NH2 ARG B 43 2.662 -9.714 2.994 1.00 0.00 N ATOM 0 H ARG B 43 0.488 -11.891 1.098 1.00 0.00 H new ATOM 0 HA ARG B 43 -0.776 -14.344 2.008 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -0.556 -13.285 4.218 1.00 0.00 H new ATOM 0 HB3 ARG B 43 0.928 -13.045 3.316 1.00 0.00 H new ATOM 0 HG2 ARG B 43 0.298 -10.759 2.724 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -1.333 -10.988 3.321 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -0.442 -9.979 5.214 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -0.007 -11.633 5.597 1.00 0.00 H new ATOM 0 HE ARG B 43 2.273 -10.974 5.408 1.00 0.00 H new ATOM 0 HH11 ARG B 43 1.211 -8.048 5.287 1.00 0.00 H new ATOM 0 HH12 ARG B 43 2.043 -7.468 3.840 1.00 0.00 H new ATOM 0 HH21 ARG B 43 2.870 -10.676 2.728 1.00 0.00 H new ATOM 0 HH22 ARG B 43 2.974 -8.943 2.404 1.00 0.00 H new ATOM 650 N GLY B 44 -3.008 -13.180 3.138 1.00 0.00 N ATOM 651 CA GLY B 44 -4.441 -12.785 3.230 1.00 0.00 C ATOM 652 C GLY B 44 -4.565 -11.501 4.052 1.00 0.00 C ATOM 653 O GLY B 44 -4.439 -10.408 3.537 1.00 0.00 O ATOM 0 H GLY B 44 -2.659 -13.730 3.923 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -4.852 -12.631 2.232 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -5.020 -13.584 3.694 1.00 0.00 H new ATOM 657 N GLY B 45 -4.807 -11.624 5.330 1.00 0.00 N ATOM 658 CA GLY B 45 -4.936 -10.411 6.186 1.00 0.00 C ATOM 659 C GLY B 45 -6.324 -9.796 6.002 1.00 0.00 C ATOM 660 O GLY B 45 -7.331 -10.421 6.268 1.00 0.00 O ATOM 0 H GLY B 45 -4.921 -12.513 5.817 1.00 0.00 H new ATOM 0 HA2 GLY B 45 -4.780 -10.674 7.232 1.00 0.00 H new ATOM 0 HA3 GLY B 45 -4.168 -9.684 5.922 1.00 0.00 H new ATOM 664 N PHE B 46 -6.385 -8.573 5.551 1.00 0.00 N ATOM 665 CA PHE B 46 -7.708 -7.915 5.352 1.00 0.00 C ATOM 666 C PHE B 46 -7.607 -6.909 4.205 1.00 0.00 C ATOM 667 O PHE B 46 -8.329 -5.933 4.156 1.00 0.00 O ATOM 668 CB PHE B 46 -8.111 -7.187 6.636 1.00 0.00 C ATOM 669 CG PHE B 46 -9.665 -7.239 6.783 1.00 0.00 C ATOM 670 CD1 PHE B 46 -10.391 -8.437 6.509 1.00 0.00 C ATOM 671 CD2 PHE B 46 -10.402 -6.096 7.187 1.00 0.00 C ATOM 672 CE1 PHE B 46 -11.785 -8.470 6.644 1.00 0.00 C ATOM 673 CE2 PHE B 46 -11.796 -6.153 7.316 1.00 0.00 C ATOM 674 CZ PHE B 46 -12.483 -7.334 7.047 1.00 0.00 C ATOM 0 H PHE B 46 -5.576 -8.000 5.312 1.00 0.00 H new ATOM 0 HA PHE B 46 -8.458 -8.668 5.110 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.635 -7.654 7.499 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -7.770 -6.152 6.605 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -9.862 -9.325 6.195 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -9.883 -5.172 7.397 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -12.322 -9.383 6.434 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -12.342 -5.274 7.626 1.00 0.00 H new ATOM 0 HZ PHE B 46 -13.557 -7.369 7.151 1.00 0.00 H new ATOM 684 N TYR B 47 -6.714 -7.137 3.281 1.00 0.00 N ATOM 685 CA TYR B 47 -6.565 -6.192 2.140 1.00 0.00 C ATOM 686 C TYR B 47 -6.275 -6.975 0.859 1.00 0.00 C ATOM 687 O TYR B 47 -5.746 -6.445 -0.099 1.00 0.00 O ATOM 688 CB TYR B 47 -5.411 -5.232 2.426 1.00 0.00 C ATOM 689 CG TYR B 47 -5.827 -3.802 1.959 1.00 0.00 C ATOM 690 CD1 TYR B 47 -6.625 -2.965 2.787 1.00 0.00 C ATOM 691 CD2 TYR B 47 -5.432 -3.300 0.689 1.00 0.00 C ATOM 692 CE1 TYR B 47 -7.001 -1.686 2.357 1.00 0.00 C ATOM 693 CE2 TYR B 47 -5.818 -2.017 0.279 1.00 0.00 C ATOM 694 CZ TYR B 47 -6.597 -1.214 1.110 1.00 0.00 C ATOM 695 OH TYR B 47 -6.973 0.047 0.696 1.00 0.00 O ATOM 0 H TYR B 47 -6.081 -7.937 3.268 1.00 0.00 H new ATOM 0 HA TYR B 47 -7.488 -5.626 2.014 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.176 -5.229 3.490 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -4.511 -5.555 1.902 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -6.944 -3.319 3.756 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -4.829 -3.913 0.035 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -7.608 -1.062 2.996 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -5.510 -1.648 -0.688 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.189 0.635 0.685 1.00 0.00 H new