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+ 137:sc= 0.0452 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.354! USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 140:sc= -0.0247 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 18 ASN : amide:sc= -3.38! C(o=-3.4!,f=-4.1!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc=-0.00134 X(o=-0.0013,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -16.1! C(o=-16!,f=-18!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -6.94! C(o=-6.9!,f=-7.6!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.126 5.552 -9.393 1.00 0.00 N ATOM 2 CA GLY A 1 -0.067 5.138 -7.974 1.00 0.00 C ATOM 3 C GLY A 1 1.290 4.813 -7.347 1.00 0.00 C ATOM 4 O GLY A 1 2.188 4.324 -8.004 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.600 5.103 -9.987 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.043 6.586 -9.467 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.069 5.256 -9.716 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.556 5.936 -7.415 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.720 4.267 -7.924 1.00 0.00 H new ATOM 10 N ILE A 2 1.447 5.082 -6.080 1.00 0.00 N ATOM 11 CA ILE A 2 2.747 4.789 -5.412 1.00 0.00 C ATOM 12 C ILE A 2 3.096 3.312 -5.596 1.00 0.00 C ATOM 13 O ILE A 2 4.249 2.947 -5.718 1.00 0.00 O ATOM 14 CB ILE A 2 2.642 5.109 -3.918 1.00 0.00 C ATOM 15 CG1 ILE A 2 1.236 4.770 -3.414 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.916 6.598 -3.695 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.311 4.324 -1.953 1.00 0.00 C ATOM 0 H ILE A 2 0.732 5.492 -5.479 1.00 0.00 H new ATOM 0 HA ILE A 2 3.528 5.404 -5.858 1.00 0.00 H new ATOM 0 HB ILE A 2 3.375 4.516 -3.371 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.585 5.640 -3.507 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.800 3.979 -4.025 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.841 6.826 -2.632 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.918 6.841 -4.049 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.184 7.189 -4.245 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.310 4.083 -1.594 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.947 3.442 -1.874 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.729 5.129 -1.348 1.00 0.00 H new ATOM 29 N VAL A 3 2.111 2.459 -5.618 1.00 0.00 N ATOM 30 CA VAL A 3 2.378 1.012 -5.792 1.00 0.00 C ATOM 31 C VAL A 3 3.127 0.779 -7.107 1.00 0.00 C ATOM 32 O VAL A 3 4.118 0.077 -7.154 1.00 0.00 O ATOM 33 CB VAL A 3 1.038 0.272 -5.797 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.388 0.349 -7.182 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.270 -1.185 -5.426 1.00 0.00 C ATOM 0 H VAL A 3 1.126 2.708 -5.522 1.00 0.00 H new ATOM 0 HA VAL A 3 2.998 0.639 -4.977 1.00 0.00 H new ATOM 0 HB VAL A 3 0.372 0.740 -5.072 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.564 -0.182 -7.167 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.217 1.393 -7.446 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.048 -0.108 -7.919 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.319 -1.717 -5.428 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.943 -1.642 -6.151 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.715 -1.241 -4.433 1.00 0.00 H new ATOM 45 N GLU A 4 2.660 1.363 -8.171 1.00 0.00 N ATOM 46 CA GLU A 4 3.340 1.181 -9.483 1.00 0.00 C ATOM 47 C GLU A 4 4.692 1.893 -9.462 1.00 0.00 C ATOM 48 O GLU A 4 5.661 1.427 -10.029 1.00 0.00 O ATOM 49 CB GLU A 4 2.469 1.770 -10.595 1.00 0.00 C ATOM 50 CG GLU A 4 1.377 0.767 -10.973 1.00 0.00 C ATOM 51 CD GLU A 4 0.529 1.339 -12.110 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.058 2.455 -11.968 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.366 0.650 -13.104 1.00 0.00 O ATOM 0 H GLU A 4 1.834 1.961 -8.190 1.00 0.00 H new ATOM 0 HA GLU A 4 3.494 0.118 -9.667 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.019 2.705 -10.262 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.081 2.003 -11.466 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.827 -0.177 -11.280 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.749 0.554 -10.108 1.00 0.00 H new ATOM 60 N GLN A 5 4.762 3.024 -8.819 1.00 0.00 N ATOM 61 CA GLN A 5 6.047 3.776 -8.767 1.00 0.00 C ATOM 62 C GLN A 5 6.985 3.143 -7.737 1.00 0.00 C ATOM 63 O GLN A 5 8.191 3.173 -7.886 1.00 0.00 O ATOM 64 CB GLN A 5 5.772 5.230 -8.379 1.00 0.00 C ATOM 65 CG GLN A 5 6.529 6.163 -9.326 1.00 0.00 C ATOM 66 CD GLN A 5 5.619 7.323 -9.736 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.961 7.917 -8.905 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.554 7.673 -10.991 1.00 0.00 N ATOM 0 H GLN A 5 3.984 3.462 -8.326 1.00 0.00 H new ATOM 0 HA GLN A 5 6.520 3.741 -9.749 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.702 5.434 -8.428 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.084 5.408 -7.350 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.425 6.545 -8.837 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.857 5.614 -10.209 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.106 7.174 -11.689 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.951 8.445 -11.275 1.00 0.00 H new ATOM 77 N CYS A 6 6.450 2.576 -6.691 1.00 0.00 N ATOM 78 CA CYS A 6 7.331 1.954 -5.660 1.00 0.00 C ATOM 79 C CYS A 6 7.533 0.469 -5.977 1.00 0.00 C ATOM 80 O CYS A 6 8.340 -0.200 -5.363 1.00 0.00 O ATOM 81 CB CYS A 6 6.694 2.113 -4.275 1.00 0.00 C ATOM 82 SG CYS A 6 5.307 0.967 -4.092 1.00 0.00 S ATOM 0 H CYS A 6 5.449 2.516 -6.505 1.00 0.00 H new ATOM 0 HA CYS A 6 8.301 2.452 -5.666 1.00 0.00 H new ATOM 0 HB2 CYS A 6 7.437 1.923 -3.501 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.349 3.138 -4.141 1.00 0.00 H new ATOM 87 N CYS A 7 6.809 -0.052 -6.930 1.00 0.00 N ATOM 88 CA CYS A 7 6.967 -1.493 -7.280 1.00 0.00 C ATOM 89 C CYS A 7 8.449 -1.807 -7.501 1.00 0.00 C ATOM 90 O CYS A 7 9.041 -1.395 -8.479 1.00 0.00 O ATOM 91 CB CYS A 7 6.186 -1.796 -8.560 1.00 0.00 C ATOM 92 SG CYS A 7 6.446 -3.526 -9.027 1.00 0.00 S ATOM 0 H CYS A 7 6.117 0.456 -7.480 1.00 0.00 H new ATOM 0 HA CYS A 7 6.583 -2.107 -6.466 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.124 -1.605 -8.405 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.514 -1.137 -9.364 1.00 0.00 H new ATOM 97 N THR A 8 9.052 -2.534 -6.600 1.00 0.00 N ATOM 98 CA THR A 8 10.495 -2.877 -6.756 1.00 0.00 C ATOM 99 C THR A 8 10.978 -3.616 -5.505 1.00 0.00 C ATOM 100 O THR A 8 10.233 -4.342 -4.877 1.00 0.00 O ATOM 101 CB THR A 8 11.307 -1.592 -6.935 1.00 0.00 C ATOM 102 OG1 THR A 8 12.692 -1.910 -6.968 1.00 0.00 O ATOM 103 CG2 THR A 8 11.028 -0.642 -5.769 1.00 0.00 C ATOM 0 H THR A 8 8.607 -2.906 -5.761 1.00 0.00 H new ATOM 0 HA THR A 8 10.627 -3.515 -7.630 1.00 0.00 H new ATOM 0 HB THR A 8 11.022 -1.109 -7.870 1.00 0.00 H new ATOM 0 HG1 THR A 8 13.214 -1.089 -7.084 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.607 0.272 -5.898 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.966 -0.398 -5.744 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.312 -1.122 -4.833 1.00 0.00 H new ATOM 111 N SER A 9 12.217 -3.435 -5.134 1.00 0.00 N ATOM 112 CA SER A 9 12.737 -4.124 -3.919 1.00 0.00 C ATOM 113 C SER A 9 11.855 -3.765 -2.724 1.00 0.00 C ATOM 114 O SER A 9 11.098 -4.577 -2.230 1.00 0.00 O ATOM 115 CB SER A 9 14.165 -3.659 -3.645 1.00 0.00 C ATOM 116 OG SER A 9 15.078 -4.522 -4.310 1.00 0.00 O ATOM 0 H SER A 9 12.890 -2.841 -5.619 1.00 0.00 H new ATOM 0 HA SER A 9 12.727 -5.203 -4.077 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.298 -2.634 -3.991 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.361 -3.661 -2.573 1.00 0.00 H new ATOM 0 HG SER A 9 15.995 -4.224 -4.137 1.00 0.00 H new ATOM 122 N ILE A 10 11.942 -2.547 -2.265 1.00 0.00 N ATOM 123 CA ILE A 10 11.104 -2.118 -1.111 1.00 0.00 C ATOM 124 C ILE A 10 10.140 -1.026 -1.579 1.00 0.00 C ATOM 125 O ILE A 10 10.526 -0.085 -2.244 1.00 0.00 O ATOM 126 CB ILE A 10 11.997 -1.560 -0.003 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.187 -1.420 1.295 1.00 0.00 C ATOM 128 CG2 ILE A 10 12.526 -0.193 -0.430 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.084 -0.368 1.122 1.00 0.00 C ATOM 0 H ILE A 10 12.560 -1.828 -2.641 1.00 0.00 H new ATOM 0 HA ILE A 10 10.546 -2.972 -0.727 1.00 0.00 H new ATOM 0 HB ILE A 10 12.832 -2.238 0.171 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.745 -2.380 1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.846 -1.134 2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.164 0.212 0.356 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.103 -0.297 -1.349 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.689 0.484 -0.602 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.518 -0.279 2.049 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.534 0.594 0.878 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.415 -0.671 0.316 1.00 0.00 H new ATOM 141 N CYS A 11 8.895 -1.138 -1.227 1.00 0.00 N ATOM 142 CA CYS A 11 7.919 -0.102 -1.640 1.00 0.00 C ATOM 143 C CYS A 11 7.767 0.866 -0.477 1.00 0.00 C ATOM 144 O CYS A 11 7.452 0.466 0.620 1.00 0.00 O ATOM 145 CB CYS A 11 6.571 -0.756 -1.951 1.00 0.00 C ATOM 146 SG CYS A 11 5.303 0.523 -2.121 1.00 0.00 S ATOM 0 H CYS A 11 8.511 -1.902 -0.671 1.00 0.00 H new ATOM 0 HA CYS A 11 8.262 0.419 -2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.641 -1.338 -2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.299 -1.449 -1.155 1.00 0.00 H new ATOM 151 N SER A 12 8.028 2.125 -0.715 1.00 0.00 N ATOM 152 CA SER A 12 7.949 3.154 0.363 1.00 0.00 C ATOM 153 C SER A 12 6.865 2.809 1.385 1.00 0.00 C ATOM 154 O SER A 12 5.756 3.300 1.316 1.00 0.00 O ATOM 155 CB SER A 12 7.635 4.511 -0.266 1.00 0.00 C ATOM 156 OG SER A 12 8.812 5.030 -0.872 1.00 0.00 O ATOM 0 H SER A 12 8.298 2.489 -1.629 1.00 0.00 H new ATOM 0 HA SER A 12 8.908 3.184 0.881 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.845 4.406 -1.009 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.268 5.201 0.494 1.00 0.00 H new ATOM 0 HG SER A 12 8.581 5.454 -1.725 1.00 0.00 H new ATOM 162 N LEU A 13 7.183 1.990 2.354 1.00 0.00 N ATOM 163 CA LEU A 13 6.173 1.656 3.387 1.00 0.00 C ATOM 164 C LEU A 13 5.722 2.970 3.993 1.00 0.00 C ATOM 165 O LEU A 13 4.589 3.137 4.399 1.00 0.00 O ATOM 166 CB LEU A 13 6.799 0.767 4.465 1.00 0.00 C ATOM 167 CG LEU A 13 6.052 -0.566 4.524 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.032 -1.713 4.271 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.418 -0.734 5.907 1.00 0.00 C ATOM 0 H LEU A 13 8.093 1.544 2.470 1.00 0.00 H new ATOM 0 HA LEU A 13 5.332 1.113 2.955 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.853 0.596 4.244 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.753 1.265 5.434 1.00 0.00 H new ATOM 0 HG LEU A 13 5.273 -0.579 3.762 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.499 -2.663 4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.485 -1.594 3.287 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.812 -1.700 5.033 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.885 -1.684 5.950 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.198 -0.720 6.669 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.719 0.082 6.088 1.00 0.00 H new ATOM 181 N TYR A 14 6.614 3.917 4.028 1.00 0.00 N ATOM 182 CA TYR A 14 6.258 5.252 4.575 1.00 0.00 C ATOM 183 C TYR A 14 5.261 5.908 3.625 1.00 0.00 C ATOM 184 O TYR A 14 4.318 6.550 4.042 1.00 0.00 O ATOM 185 CB TYR A 14 7.515 6.118 4.687 1.00 0.00 C ATOM 186 CG TYR A 14 7.725 6.520 6.127 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.710 5.548 7.135 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.936 7.865 6.455 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.905 5.921 8.470 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.132 8.237 7.790 1.00 0.00 C ATOM 191 CZ TYR A 14 8.116 7.266 8.798 1.00 0.00 C ATOM 192 OH TYR A 14 8.308 7.633 10.114 1.00 0.00 O ATOM 0 H TYR A 14 7.576 3.824 3.701 1.00 0.00 H new ATOM 0 HA TYR A 14 5.818 5.147 5.567 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.382 5.567 4.322 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.415 7.005 4.062 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.548 4.511 6.882 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.947 8.615 5.678 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.893 5.171 9.247 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.296 9.274 8.043 1.00 0.00 H new ATOM 0 HH TYR A 14 8.441 8.602 10.167 1.00 0.00 H new ATOM 202 N GLN A 15 5.451 5.734 2.346 1.00 0.00 N ATOM 203 CA GLN A 15 4.501 6.332 1.371 1.00 0.00 C ATOM 204 C GLN A 15 3.158 5.616 1.504 1.00 0.00 C ATOM 205 O GLN A 15 2.112 6.233 1.531 1.00 0.00 O ATOM 206 CB GLN A 15 5.040 6.157 -0.051 1.00 0.00 C ATOM 207 CG GLN A 15 6.209 7.118 -0.275 1.00 0.00 C ATOM 208 CD GLN A 15 5.700 8.397 -0.943 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.708 8.960 -0.527 1.00 0.00 O ATOM 210 NE2 GLN A 15 6.344 8.883 -1.969 1.00 0.00 N ATOM 0 H GLN A 15 6.221 5.205 1.937 1.00 0.00 H new ATOM 0 HA GLN A 15 4.380 7.396 1.572 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.367 5.128 -0.204 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.251 6.352 -0.777 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.684 7.357 0.676 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.967 6.646 -0.900 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.177 8.410 -2.319 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.014 9.736 -2.421 1.00 0.00 H new ATOM 219 N LEU A 16 3.182 4.313 1.607 1.00 0.00 N ATOM 220 CA LEU A 16 1.910 3.557 1.762 1.00 0.00 C ATOM 221 C LEU A 16 1.298 3.915 3.115 1.00 0.00 C ATOM 222 O LEU A 16 0.134 4.248 3.215 1.00 0.00 O ATOM 223 CB LEU A 16 2.196 2.054 1.708 1.00 0.00 C ATOM 224 CG LEU A 16 2.072 1.562 0.266 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.280 2.041 -0.541 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.026 0.032 0.253 1.00 0.00 C ATOM 0 H LEU A 16 4.027 3.743 1.590 1.00 0.00 H new ATOM 0 HA LEU A 16 1.220 3.815 0.959 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.197 1.850 2.088 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.496 1.517 2.348 1.00 0.00 H new ATOM 0 HG LEU A 16 1.158 1.958 -0.177 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.193 1.691 -1.569 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.316 3.130 -0.531 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.194 1.644 -0.099 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.938 -0.321 -0.775 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.941 -0.363 0.695 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.167 -0.311 0.830 1.00 0.00 H new ATOM 238 N GLU A 17 2.083 3.861 4.157 1.00 0.00 N ATOM 239 CA GLU A 17 1.558 4.212 5.503 1.00 0.00 C ATOM 240 C GLU A 17 1.120 5.678 5.496 1.00 0.00 C ATOM 241 O GLU A 17 0.134 6.045 6.097 1.00 0.00 O ATOM 242 CB GLU A 17 2.654 4.011 6.551 1.00 0.00 C ATOM 243 CG GLU A 17 3.111 2.551 6.541 1.00 0.00 C ATOM 244 CD GLU A 17 4.581 2.474 6.959 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.314 3.397 6.645 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.948 1.493 7.584 1.00 0.00 O ATOM 0 H GLU A 17 3.066 3.588 4.132 1.00 0.00 H new ATOM 0 HA GLU A 17 0.710 3.572 5.746 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.498 4.668 6.340 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.280 4.279 7.539 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.497 1.962 7.222 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.982 2.125 5.546 1.00 0.00 H new ATOM 253 N ASN A 18 1.852 6.517 4.815 1.00 0.00 N ATOM 254 CA ASN A 18 1.485 7.962 4.759 1.00 0.00 C ATOM 255 C ASN A 18 0.373 8.173 3.725 1.00 0.00 C ATOM 256 O ASN A 18 -0.314 9.174 3.735 1.00 0.00 O ATOM 257 CB ASN A 18 2.710 8.786 4.355 1.00 0.00 C ATOM 258 CG ASN A 18 3.796 8.649 5.422 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.503 8.560 6.598 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.050 8.630 5.059 1.00 0.00 N ATOM 0 H ASN A 18 2.691 6.264 4.293 1.00 0.00 H new ATOM 0 HA ASN A 18 1.135 8.281 5.741 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.088 8.445 3.391 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.433 9.834 4.236 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.783 8.540 5.762 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.296 8.705 4.072 1.00 0.00 H new ATOM 267 N TYR A 19 0.200 7.242 2.826 1.00 0.00 N ATOM 268 CA TYR A 19 -0.853 7.389 1.785 1.00 0.00 C ATOM 269 C TYR A 19 -2.206 7.586 2.456 1.00 0.00 C ATOM 270 O TYR A 19 -2.849 8.606 2.305 1.00 0.00 O ATOM 271 CB TYR A 19 -0.899 6.116 0.938 1.00 0.00 C ATOM 272 CG TYR A 19 -1.922 6.271 -0.161 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.999 7.468 -0.878 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.787 5.214 -0.469 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.940 7.613 -1.904 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.729 5.358 -1.495 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.805 6.557 -2.213 1.00 0.00 C ATOM 278 OH TYR A 19 -4.733 6.698 -3.225 1.00 0.00 O ATOM 0 H TYR A 19 0.746 6.383 2.769 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.627 8.250 1.155 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.083 5.918 0.508 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.151 5.260 1.564 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.331 8.283 -0.640 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.728 4.288 0.084 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.999 8.539 -2.457 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.397 4.543 -1.732 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.253 5.871 -3.310 1.00 0.00 H new ATOM 288 N CYS A 20 -2.637 6.606 3.193 1.00 0.00 N ATOM 289 CA CYS A 20 -3.954 6.705 3.886 1.00 0.00 C ATOM 290 C CYS A 20 -4.981 7.354 2.955 1.00 0.00 C ATOM 291 O CYS A 20 -4.788 7.430 1.758 1.00 0.00 O ATOM 292 CB CYS A 20 -3.804 7.551 5.150 1.00 0.00 C ATOM 293 SG CYS A 20 -2.459 6.889 6.164 1.00 0.00 S ATOM 0 H CYS A 20 -2.133 5.733 3.348 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.294 5.705 4.156 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.597 8.588 4.884 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.736 7.547 5.716 1.00 0.00 H new ATOM 298 N ASN A 21 -6.072 7.823 3.496 1.00 0.00 N ATOM 299 CA ASN A 21 -7.110 8.467 2.642 1.00 0.00 C ATOM 300 C ASN A 21 -7.963 9.406 3.497 1.00 0.00 C ATOM 301 O ASN A 21 -8.494 8.948 4.495 1.00 0.00 O ATOM 302 CB ASN A 21 -8.002 7.388 2.024 1.00 0.00 C ATOM 303 CG ASN A 21 -8.883 8.013 0.941 1.00 0.00 C ATOM 304 OD1 ASN A 21 -8.496 8.082 -0.209 1.00 0.00 O ATOM 305 ND2 ASN A 21 -10.060 8.476 1.261 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.070 10.567 3.139 1.00 0.00 O ATOM 0 H ASN A 21 -6.289 7.788 4.492 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.626 9.037 1.849 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.388 6.595 1.596 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.623 6.930 2.794 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.655 8.895 0.546 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.386 8.418 2.226 1.00 0.00 H new ATOM 383 N HIS B 5 8.850 -6.780 -0.790 1.00 0.00 N ATOM 384 CA HIS B 5 7.461 -7.074 -1.246 1.00 0.00 C ATOM 385 C HIS B 5 7.507 -7.751 -2.619 1.00 0.00 C ATOM 386 O HIS B 5 8.517 -7.734 -3.294 1.00 0.00 O ATOM 387 CB HIS B 5 6.671 -5.766 -1.347 1.00 0.00 C ATOM 388 CG HIS B 5 7.395 -4.813 -2.258 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.523 -4.115 -1.854 1.00 0.00 N ATOM 390 CD2 HIS B 5 7.168 -4.436 -3.559 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.928 -3.363 -2.892 1.00 0.00 C ATOM 392 NE2 HIS B 5 8.137 -3.521 -3.957 1.00 0.00 N ATOM 0 HA HIS B 5 6.975 -7.738 -0.531 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.669 -5.962 -1.730 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.553 -5.322 -0.358 1.00 0.00 H new ATOM 0 HD1 HIS B 5 8.965 -4.163 -0.936 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.360 -4.795 -4.179 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.788 -2.710 -2.868 1.00 0.00 H new ATOM 400 N LEU B 6 6.424 -8.348 -3.036 1.00 0.00 N ATOM 401 CA LEU B 6 6.413 -9.027 -4.364 1.00 0.00 C ATOM 402 C LEU B 6 5.805 -8.093 -5.413 1.00 0.00 C ATOM 403 O LEU B 6 5.861 -8.358 -6.597 1.00 0.00 O ATOM 404 CB LEU B 6 5.580 -10.308 -4.277 1.00 0.00 C ATOM 405 CG LEU B 6 4.185 -9.977 -3.747 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.134 -10.391 -4.778 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.944 -10.738 -2.441 1.00 0.00 C ATOM 0 H LEU B 6 5.548 -8.395 -2.516 1.00 0.00 H new ATOM 0 HA LEU B 6 7.435 -9.277 -4.650 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.506 -10.773 -5.260 1.00 0.00 H new ATOM 0 HB3 LEU B 6 6.068 -11.028 -3.620 1.00 0.00 H new ATOM 0 HG LEU B 6 4.111 -8.905 -3.564 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.140 -10.155 -4.399 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.305 -9.851 -5.709 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.207 -11.463 -4.962 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.950 -10.503 -2.061 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.018 -11.810 -2.625 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.692 -10.444 -1.705 1.00 0.00 H new ATOM 419 N CYS B 7 5.224 -7.003 -4.988 1.00 0.00 N ATOM 420 CA CYS B 7 4.612 -6.051 -5.960 1.00 0.00 C ATOM 421 C CYS B 7 3.434 -6.725 -6.663 1.00 0.00 C ATOM 422 O CYS B 7 3.603 -7.502 -7.581 1.00 0.00 O ATOM 423 CB CYS B 7 5.655 -5.626 -6.997 1.00 0.00 C ATOM 424 SG CYS B 7 4.888 -4.503 -8.192 1.00 0.00 S ATOM 0 H CYS B 7 5.147 -6.730 -4.008 1.00 0.00 H new ATOM 0 HA CYS B 7 4.259 -5.169 -5.425 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.494 -5.134 -6.505 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.054 -6.502 -7.508 1.00 0.00 H new ATOM 429 N GLY B 8 2.240 -6.431 -6.232 1.00 0.00 N ATOM 430 CA GLY B 8 1.038 -7.048 -6.862 1.00 0.00 C ATOM 431 C GLY B 8 -0.079 -7.129 -5.825 1.00 0.00 C ATOM 432 O GLY B 8 -1.057 -6.411 -5.889 1.00 0.00 O ATOM 0 H GLY B 8 2.043 -5.787 -5.466 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.715 -6.455 -7.718 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.278 -8.043 -7.236 1.00 0.00 H new ATOM 436 N SER B 9 0.070 -7.992 -4.863 1.00 0.00 N ATOM 437 CA SER B 9 -0.968 -8.120 -3.804 1.00 0.00 C ATOM 438 C SER B 9 -0.357 -7.710 -2.464 1.00 0.00 C ATOM 439 O SER B 9 -1.016 -7.147 -1.613 1.00 0.00 O ATOM 440 CB SER B 9 -1.446 -9.571 -3.727 1.00 0.00 C ATOM 441 OG SER B 9 -2.718 -9.681 -4.352 1.00 0.00 O ATOM 0 H SER B 9 0.869 -8.618 -4.763 1.00 0.00 H new ATOM 0 HA SER B 9 -1.817 -7.477 -4.037 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.729 -10.229 -4.218 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.510 -9.890 -2.687 1.00 0.00 H new ATOM 0 HG SER B 9 -3.026 -10.610 -4.306 1.00 0.00 H new ATOM 447 N HIS B 10 0.905 -7.987 -2.276 1.00 0.00 N ATOM 448 CA HIS B 10 1.573 -7.617 -1.001 1.00 0.00 C ATOM 449 C HIS B 10 1.730 -6.098 -0.924 1.00 0.00 C ATOM 450 O HIS B 10 1.447 -5.486 0.087 1.00 0.00 O ATOM 451 CB HIS B 10 2.955 -8.273 -0.945 1.00 0.00 C ATOM 452 CG HIS B 10 2.879 -9.537 -0.134 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.823 -10.428 -0.251 1.00 0.00 N ATOM 454 CD2 HIS B 10 3.719 -10.073 0.810 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.054 -11.444 0.600 1.00 0.00 C ATOM 456 NE2 HIS B 10 3.197 -11.278 1.272 1.00 0.00 N ATOM 0 H HIS B 10 1.503 -8.456 -2.956 1.00 0.00 H new ATOM 0 HA HIS B 10 0.968 -7.961 -0.162 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.304 -8.496 -1.953 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.677 -7.587 -0.502 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.644 -9.627 1.144 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.396 -12.291 0.725 1.00 0.00 H new ATOM 0 HE2 HIS B 10 3.600 -11.900 1.973 1.00 0.00 H new ATOM 464 N LEU B 11 2.183 -5.483 -1.983 1.00 0.00 N ATOM 465 CA LEU B 11 2.361 -4.005 -1.963 1.00 0.00 C ATOM 466 C LEU B 11 1.017 -3.332 -1.687 1.00 0.00 C ATOM 467 O LEU B 11 0.919 -2.433 -0.875 1.00 0.00 O ATOM 468 CB LEU B 11 2.898 -3.532 -3.316 1.00 0.00 C ATOM 469 CG LEU B 11 3.762 -2.286 -3.112 1.00 0.00 C ATOM 470 CD1 LEU B 11 4.423 -1.897 -4.436 1.00 0.00 C ATOM 471 CD2 LEU B 11 2.885 -1.130 -2.623 1.00 0.00 C ATOM 0 H LEU B 11 2.437 -5.940 -2.859 1.00 0.00 H new ATOM 0 HA LEU B 11 3.070 -3.739 -1.179 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.485 -4.323 -3.783 1.00 0.00 H new ATOM 0 HB3 LEU B 11 2.071 -3.308 -3.990 1.00 0.00 H new ATOM 0 HG LEU B 11 4.532 -2.499 -2.370 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.038 -1.009 -4.289 1.00 0.00 H new ATOM 0 HD12 LEU B 11 5.049 -2.718 -4.785 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.654 -1.686 -5.179 1.00 0.00 H new ATOM 0 HD21 LEU B 11 3.501 -0.242 -2.478 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.114 -0.919 -3.364 1.00 0.00 H new ATOM 0 HD23 LEU B 11 2.415 -1.404 -1.678 1.00 0.00 H new ATOM 483 N VAL B 12 -0.022 -3.754 -2.356 1.00 0.00 N ATOM 484 CA VAL B 12 -1.351 -3.125 -2.121 1.00 0.00 C ATOM 485 C VAL B 12 -1.882 -3.557 -0.757 1.00 0.00 C ATOM 486 O VAL B 12 -2.429 -2.764 -0.016 1.00 0.00 O ATOM 487 CB VAL B 12 -2.335 -3.541 -3.220 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.104 -2.679 -4.462 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.124 -5.014 -3.581 1.00 0.00 C ATOM 0 H VAL B 12 -0.008 -4.502 -3.050 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.243 -2.041 -2.142 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.354 -3.402 -2.858 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.803 -2.974 -5.245 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.261 -1.630 -4.211 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.083 -2.818 -4.817 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.827 -5.301 -4.363 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.105 -5.158 -3.939 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.290 -5.632 -2.699 1.00 0.00 H new ATOM 499 N GLU B 13 -1.712 -4.799 -0.407 1.00 0.00 N ATOM 500 CA GLU B 13 -2.195 -5.257 0.920 1.00 0.00 C ATOM 501 C GLU B 13 -1.509 -4.419 1.997 1.00 0.00 C ATOM 502 O GLU B 13 -2.054 -4.176 3.055 1.00 0.00 O ATOM 503 CB GLU B 13 -1.844 -6.734 1.116 1.00 0.00 C ATOM 504 CG GLU B 13 -3.049 -7.600 0.746 1.00 0.00 C ATOM 505 CD GLU B 13 -2.993 -8.913 1.527 1.00 0.00 C ATOM 506 OE1 GLU B 13 -2.821 -8.855 2.734 1.00 0.00 O ATOM 507 OE2 GLU B 13 -3.123 -9.955 0.906 1.00 0.00 O ATOM 0 H GLU B 13 -1.262 -5.513 -0.980 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.277 -5.141 0.985 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.988 -7.000 0.496 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -1.557 -6.916 2.152 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -3.974 -7.070 0.972 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -3.050 -7.802 -0.325 1.00 0.00 H new ATOM 514 N ALA B 14 -0.311 -3.975 1.728 1.00 0.00 N ATOM 515 CA ALA B 14 0.420 -3.150 2.726 1.00 0.00 C ATOM 516 C ALA B 14 -0.257 -1.788 2.857 1.00 0.00 C ATOM 517 O ALA B 14 -0.507 -1.308 3.943 1.00 0.00 O ATOM 518 CB ALA B 14 1.868 -2.960 2.269 1.00 0.00 C ATOM 0 H ALA B 14 0.192 -4.150 0.858 1.00 0.00 H new ATOM 0 HA ALA B 14 0.408 -3.654 3.692 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.404 -2.355 3.000 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.351 -3.933 2.178 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.881 -2.457 1.302 1.00 0.00 H new ATOM 524 N LEU B 15 -0.558 -1.164 1.754 1.00 0.00 N ATOM 525 CA LEU B 15 -1.222 0.170 1.803 1.00 0.00 C ATOM 526 C LEU B 15 -2.552 0.041 2.532 1.00 0.00 C ATOM 527 O LEU B 15 -2.939 0.909 3.284 1.00 0.00 O ATOM 528 CB LEU B 15 -1.458 0.663 0.369 1.00 0.00 C ATOM 529 CG LEU B 15 -1.936 2.119 0.370 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.339 2.211 0.980 1.00 0.00 C ATOM 531 CD2 LEU B 15 -0.963 2.979 1.180 1.00 0.00 C ATOM 0 H LEU B 15 -0.373 -1.521 0.816 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.591 0.884 2.332 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.536 0.578 -0.207 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.199 0.032 -0.121 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.972 2.483 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.670 3.250 0.976 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.031 1.607 0.393 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.315 1.842 2.005 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.305 4.014 1.179 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.920 2.612 2.205 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.030 2.925 0.733 1.00 0.00 H new ATOM 543 N TYR B 16 -3.249 -1.032 2.332 1.00 0.00 N ATOM 544 CA TYR B 16 -4.541 -1.199 3.040 1.00 0.00 C ATOM 545 C TYR B 16 -4.250 -1.395 4.527 1.00 0.00 C ATOM 546 O TYR B 16 -4.830 -0.753 5.380 1.00 0.00 O ATOM 547 CB TYR B 16 -5.275 -2.425 2.492 1.00 0.00 C ATOM 548 CG TYR B 16 -5.936 -2.072 1.181 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.179 -1.522 0.140 1.00 0.00 C ATOM 550 CD2 TYR B 16 -7.307 -2.296 1.007 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.792 -1.195 -1.075 1.00 0.00 C ATOM 552 CE2 TYR B 16 -7.921 -1.969 -0.208 1.00 0.00 C ATOM 553 CZ TYR B 16 -7.163 -1.419 -1.249 1.00 0.00 C ATOM 554 OH TYR B 16 -7.768 -1.096 -2.447 1.00 0.00 O ATOM 0 H TYR B 16 -2.984 -1.798 1.713 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.168 -0.320 2.892 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.574 -3.247 2.348 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -6.023 -2.765 3.209 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -4.121 -1.350 0.274 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -7.891 -2.721 1.810 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -5.208 -0.770 -1.878 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -8.979 -2.141 -0.342 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.722 -1.316 -2.401 1.00 0.00 H new ATOM 564 N LEU B 17 -3.351 -2.287 4.835 1.00 0.00 N ATOM 565 CA LEU B 17 -3.005 -2.550 6.260 1.00 0.00 C ATOM 566 C LEU B 17 -2.254 -1.364 6.874 1.00 0.00 C ATOM 567 O LEU B 17 -2.508 -0.982 7.999 1.00 0.00 O ATOM 568 CB LEU B 17 -2.140 -3.808 6.354 1.00 0.00 C ATOM 569 CG LEU B 17 -3.029 -5.021 6.632 1.00 0.00 C ATOM 570 CD1 LEU B 17 -2.175 -6.290 6.639 1.00 0.00 C ATOM 571 CD2 LEU B 17 -3.704 -4.855 7.996 1.00 0.00 C ATOM 0 H LEU B 17 -2.837 -2.849 4.156 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.931 -2.694 6.816 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.589 -3.953 5.425 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.402 -3.696 7.148 1.00 0.00 H new ATOM 0 HG LEU B 17 -3.789 -5.099 5.855 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.809 -7.154 6.837 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.692 -6.409 5.669 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.414 -6.212 7.416 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -4.338 -5.719 8.196 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -2.942 -4.777 8.772 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -4.313 -3.951 7.993 1.00 0.00 H new ATOM 583 N VAL B 18 -1.330 -0.780 6.162 1.00 0.00 N ATOM 584 CA VAL B 18 -0.582 0.371 6.747 1.00 0.00 C ATOM 585 C VAL B 18 -1.601 1.420 7.174 1.00 0.00 C ATOM 586 O VAL B 18 -1.578 1.916 8.283 1.00 0.00 O ATOM 587 CB VAL B 18 0.380 0.961 5.708 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.356 -0.116 5.235 1.00 0.00 C ATOM 589 CG2 VAL B 18 -0.413 1.485 4.518 1.00 0.00 C ATOM 0 H VAL B 18 -1.062 -1.044 5.214 1.00 0.00 H new ATOM 0 HA VAL B 18 0.007 0.043 7.603 1.00 0.00 H new ATOM 0 HB VAL B 18 0.939 1.779 6.162 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.037 0.309 4.497 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.928 -0.487 6.085 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.800 -0.938 4.785 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.272 1.904 3.781 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.976 0.667 4.067 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.103 2.259 4.853 1.00 0.00 H new ATOM 599 N CYS B 19 -2.514 1.729 6.307 1.00 0.00 N ATOM 600 CA CYS B 19 -3.575 2.714 6.645 1.00 0.00 C ATOM 601 C CYS B 19 -4.450 2.900 5.414 1.00 0.00 C ATOM 602 O CYS B 19 -4.930 3.978 5.129 1.00 0.00 O ATOM 603 CB CYS B 19 -2.956 4.051 7.072 1.00 0.00 C ATOM 604 SG CYS B 19 -2.326 4.943 5.629 1.00 0.00 S ATOM 0 H CYS B 19 -2.574 1.338 5.367 1.00 0.00 H new ATOM 0 HA CYS B 19 -4.173 2.349 7.480 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.702 4.657 7.585 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -2.147 3.875 7.781 1.00 0.00 H new ATOM 609 N GLY B 20 -4.655 1.843 4.680 1.00 0.00 N ATOM 610 CA GLY B 20 -5.493 1.940 3.456 1.00 0.00 C ATOM 611 C GLY B 20 -6.779 1.146 3.672 1.00 0.00 C ATOM 612 O GLY B 20 -7.383 0.653 2.742 1.00 0.00 O ATOM 0 H GLY B 20 -4.278 0.916 4.876 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -5.726 2.983 3.240 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -4.949 1.550 2.595 1.00 0.00 H new ATOM 616 N GLU B 21 -7.194 1.018 4.901 1.00 0.00 N ATOM 617 CA GLU B 21 -8.440 0.261 5.199 1.00 0.00 C ATOM 618 C GLU B 21 -9.413 1.181 5.938 1.00 0.00 C ATOM 619 O GLU B 21 -10.615 1.013 5.872 1.00 0.00 O ATOM 620 CB GLU B 21 -8.108 -0.947 6.078 1.00 0.00 C ATOM 621 CG GLU B 21 -8.611 -2.224 5.402 1.00 0.00 C ATOM 622 CD GLU B 21 -8.092 -3.445 6.165 1.00 0.00 C ATOM 623 OE1 GLU B 21 -6.936 -3.428 6.553 1.00 0.00 O ATOM 624 OE2 GLU B 21 -8.860 -4.375 6.347 1.00 0.00 O ATOM 0 H GLU B 21 -6.720 1.408 5.716 1.00 0.00 H new ATOM 0 HA GLU B 21 -8.893 -0.087 4.270 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -7.032 -1.008 6.239 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -8.571 -0.835 7.058 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -9.701 -2.232 5.381 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.272 -2.258 4.367 1.00 0.00 H new ATOM 631 N ARG B 22 -8.901 2.158 6.638 1.00 0.00 N ATOM 632 CA ARG B 22 -9.789 3.093 7.375 1.00 0.00 C ATOM 633 C ARG B 22 -10.406 4.078 6.386 1.00 0.00 C ATOM 634 O ARG B 22 -11.608 4.241 6.320 1.00 0.00 O ATOM 635 CB ARG B 22 -8.974 3.857 8.421 1.00 0.00 C ATOM 636 CG ARG B 22 -9.704 3.820 9.765 1.00 0.00 C ATOM 637 CD ARG B 22 -10.955 4.697 9.691 1.00 0.00 C ATOM 638 NE ARG B 22 -11.348 5.119 11.065 1.00 0.00 N ATOM 639 CZ ARG B 22 -11.647 6.367 11.303 1.00 0.00 C ATOM 640 NH1 ARG B 22 -10.791 7.310 11.016 1.00 0.00 N ATOM 641 NH2 ARG B 22 -12.803 6.672 11.828 1.00 0.00 N ATOM 0 H ARG B 22 -7.903 2.346 6.729 1.00 0.00 H new ATOM 0 HA ARG B 22 -10.579 2.533 7.876 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -7.984 3.413 8.521 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -8.830 4.889 8.102 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -9.980 2.795 10.013 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -9.045 4.174 10.558 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -10.762 5.573 9.071 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -11.770 4.147 9.221 1.00 0.00 H new ATOM 0 HE ARG B 22 -11.383 4.433 11.819 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -9.888 7.072 10.606 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -11.025 8.285 11.202 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -13.472 5.935 12.052 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -13.037 7.647 12.014 1.00 0.00 H new ATOM 655 N GLY B 23 -9.588 4.728 5.608 1.00 0.00 N ATOM 656 CA GLY B 23 -10.120 5.698 4.610 1.00 0.00 C ATOM 657 C GLY B 23 -10.406 4.961 3.300 1.00 0.00 C ATOM 658 O GLY B 23 -10.605 5.565 2.265 1.00 0.00 O ATOM 0 H GLY B 23 -8.573 4.630 5.619 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -11.031 6.163 4.986 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.399 6.498 4.442 1.00 0.00 H new ATOM 662 N PHE B 24 -10.425 3.656 3.341 1.00 0.00 N ATOM 663 CA PHE B 24 -10.694 2.869 2.106 1.00 0.00 C ATOM 664 C PHE B 24 -12.001 2.090 2.277 1.00 0.00 C ATOM 665 O PHE B 24 -12.348 1.256 1.464 1.00 0.00 O ATOM 666 CB PHE B 24 -9.548 1.881 1.875 1.00 0.00 C ATOM 667 CG PHE B 24 -8.321 2.619 1.387 1.00 0.00 C ATOM 668 CD1 PHE B 24 -7.810 3.698 2.120 1.00 0.00 C ATOM 669 CD2 PHE B 24 -7.695 2.224 0.198 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.677 4.381 1.663 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.560 2.907 -0.257 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.053 3.985 0.476 1.00 0.00 C ATOM 0 H PHE B 24 -10.265 3.100 4.181 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.776 3.544 1.254 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -9.321 1.352 2.800 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -9.846 1.130 1.143 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.290 4.003 3.038 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.088 1.392 -0.368 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.285 5.214 2.227 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.077 2.602 -1.173 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.178 4.512 0.125 1.00 0.00 H new