USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 316 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 5 GLN : amide:sc= -0.259 X(o=-0.26,f=-0.04) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -83:sc= -0.767! USER MOD Single : A 12 SER OG : rot 180:sc= -0.183 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.06 X(o=-2.1,f=-1.9) USER MOD Single : A 18 ASN : amide:sc= -0.0944 K(o=-0.094,f=-1.9!) USER MOD Single : A 19 TYR OH : rot -73:sc= 0.766 USER MOD Single : B 3 ASN : amide:sc= -1.97! C(o=-2!,f=-1.5!) USER MOD Single : B 4 GLN : amide:sc= -0.0282 X(o=-0.028,f=-0.24) USER MOD Single : B 5 HIS : no HD1:sc= -8.5! C(o=-8.5!,f=-7.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.171 X(o=-0.17,f=-0.26) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 130:sc= -1.68! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.552 4.028 0.136 1.00 0.00 N ATOM 11 CA ILE A 2 -3.409 3.731 -0.780 1.00 0.00 C ATOM 12 C ILE A 2 -3.657 4.322 -2.180 1.00 0.00 C ATOM 13 O ILE A 2 -3.065 3.906 -3.152 1.00 0.00 O ATOM 14 CB ILE A 2 -3.345 2.200 -0.825 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.103 1.745 -1.608 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.615 1.648 -1.472 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.294 0.316 -2.132 1.00 0.00 C ATOM 0 HA ILE A 2 -2.473 4.171 -0.435 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.272 1.815 0.192 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.922 2.424 -2.442 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.224 1.789 -0.965 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.565 0.560 -1.502 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.483 1.955 -0.889 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.704 2.035 -2.487 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.406 0.009 -2.684 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.452 -0.361 -1.293 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.161 0.283 -2.792 1.00 0.00 H new ATOM 29 N VAL A 3 -4.521 5.297 -2.298 1.00 0.00 N ATOM 30 CA VAL A 3 -4.773 5.894 -3.638 1.00 0.00 C ATOM 31 C VAL A 3 -4.110 7.271 -3.738 1.00 0.00 C ATOM 32 O VAL A 3 -3.795 7.742 -4.813 1.00 0.00 O ATOM 33 CB VAL A 3 -6.295 6.016 -3.746 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.676 6.409 -5.175 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.943 4.669 -3.402 1.00 0.00 C ATOM 0 H VAL A 3 -5.057 5.701 -1.530 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.360 5.286 -4.443 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.646 6.779 -3.051 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.760 6.496 -5.252 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.217 7.366 -5.424 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.323 5.646 -5.869 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.027 4.756 -3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.590 3.907 -4.097 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.673 4.385 -2.385 1.00 0.00 H new ATOM 45 N GLU A 4 -3.903 7.925 -2.627 1.00 0.00 N ATOM 46 CA GLU A 4 -3.267 9.278 -2.663 1.00 0.00 C ATOM 47 C GLU A 4 -1.821 9.213 -2.165 1.00 0.00 C ATOM 48 O GLU A 4 -1.121 10.207 -2.145 1.00 0.00 O ATOM 49 CB GLU A 4 -4.103 10.162 -1.724 1.00 0.00 C ATOM 50 CG GLU A 4 -5.563 9.703 -1.717 1.00 0.00 C ATOM 51 CD GLU A 4 -6.483 10.924 -1.654 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.435 11.726 -2.570 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.222 11.035 -0.688 1.00 0.00 O ATOM 0 H GLU A 4 -4.145 7.584 -1.697 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.241 9.672 -3.679 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.696 10.117 -0.714 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.044 11.202 -2.045 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.776 9.120 -2.613 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.746 9.052 -0.862 1.00 0.00 H new ATOM 60 N GLN A 5 -1.364 8.066 -1.748 1.00 0.00 N ATOM 61 CA GLN A 5 0.037 7.984 -1.244 1.00 0.00 C ATOM 62 C GLN A 5 1.006 7.717 -2.405 1.00 0.00 C ATOM 63 O GLN A 5 2.097 8.249 -2.437 1.00 0.00 O ATOM 64 CB GLN A 5 0.043 6.840 -0.217 1.00 0.00 C ATOM 65 CG GLN A 5 0.880 7.253 0.995 1.00 0.00 C ATOM 66 CD GLN A 5 0.075 8.225 1.859 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.529 9.312 2.155 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.111 7.876 2.276 1.00 0.00 N ATOM 0 H GLN A 5 -1.890 7.192 -1.733 1.00 0.00 H new ATOM 0 HA GLN A 5 0.366 8.916 -0.784 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.976 6.608 0.092 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.453 5.935 -0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.156 6.374 1.577 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.808 7.722 0.668 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.491 6.963 2.027 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.658 8.516 2.851 1.00 0.00 H new ATOM 77 N CYS A 6 0.627 6.909 -3.363 1.00 0.00 N ATOM 78 CA CYS A 6 1.549 6.640 -4.507 1.00 0.00 C ATOM 79 C CYS A 6 1.217 7.536 -5.708 1.00 0.00 C ATOM 80 O CYS A 6 2.056 8.265 -6.166 1.00 0.00 O ATOM 81 CB CYS A 6 1.402 5.140 -4.852 1.00 0.00 C ATOM 82 SG CYS A 6 1.121 4.177 -3.357 1.00 0.00 S ATOM 0 H CYS A 6 -0.272 6.428 -3.403 1.00 0.00 H new ATOM 0 HA CYS A 6 2.581 6.869 -4.241 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.572 4.999 -5.544 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.301 4.786 -5.356 1.00 0.00 H new ATOM 87 N CYS A 7 0.027 7.515 -6.229 1.00 0.00 N ATOM 88 CA CYS A 7 -0.251 8.397 -7.407 1.00 0.00 C ATOM 89 C CYS A 7 -0.018 9.845 -7.022 1.00 0.00 C ATOM 90 O CYS A 7 0.514 10.639 -7.773 1.00 0.00 O ATOM 91 CB CYS A 7 -1.724 8.182 -7.721 1.00 0.00 C ATOM 92 SG CYS A 7 -2.141 8.843 -9.357 1.00 0.00 S ATOM 0 H CYS A 7 -0.753 6.943 -5.906 1.00 0.00 H new ATOM 0 HA CYS A 7 0.391 8.168 -8.258 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.956 7.118 -7.685 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.336 8.668 -6.961 1.00 0.00 H new ATOM 97 N THR A 8 -0.445 10.184 -5.852 1.00 0.00 N ATOM 98 CA THR A 8 -0.302 11.576 -5.363 1.00 0.00 C ATOM 99 C THR A 8 0.984 11.738 -4.532 1.00 0.00 C ATOM 100 O THR A 8 1.116 12.667 -3.760 1.00 0.00 O ATOM 101 CB THR A 8 -1.562 11.759 -4.511 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.645 12.122 -5.355 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.356 12.850 -3.458 1.00 0.00 C ATOM 0 H THR A 8 -0.897 9.546 -5.197 1.00 0.00 H new ATOM 0 HA THR A 8 -0.215 12.317 -6.158 1.00 0.00 H new ATOM 0 HB THR A 8 -1.777 10.820 -4.000 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.455 12.239 -4.816 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.265 12.961 -2.866 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.529 12.573 -2.804 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.128 13.794 -3.952 1.00 0.00 H new ATOM 111 N SER A 9 1.951 10.860 -4.692 1.00 0.00 N ATOM 112 CA SER A 9 3.220 11.004 -3.900 1.00 0.00 C ATOM 113 C SER A 9 4.047 9.716 -3.955 1.00 0.00 C ATOM 114 O SER A 9 3.727 8.786 -4.665 1.00 0.00 O ATOM 115 CB SER A 9 2.780 11.283 -2.457 1.00 0.00 C ATOM 116 OG SER A 9 3.650 10.611 -1.555 1.00 0.00 O ATOM 0 H SER A 9 1.919 10.062 -5.326 1.00 0.00 H new ATOM 0 HA SER A 9 3.845 11.802 -4.299 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.795 12.355 -2.262 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.754 10.947 -2.307 1.00 0.00 H new ATOM 0 HG SER A 9 3.366 9.678 -1.460 1.00 0.00 H new ATOM 122 N ILE A 10 5.112 9.660 -3.203 1.00 0.00 N ATOM 123 CA ILE A 10 5.969 8.440 -3.199 1.00 0.00 C ATOM 124 C ILE A 10 5.603 7.531 -2.023 1.00 0.00 C ATOM 125 O ILE A 10 5.946 7.808 -0.892 1.00 0.00 O ATOM 126 CB ILE A 10 7.398 8.959 -3.024 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.618 10.189 -3.904 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.388 7.868 -3.428 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.107 9.894 -5.310 1.00 0.00 C ATOM 0 H ILE A 10 5.427 10.410 -2.588 1.00 0.00 H new ATOM 0 HA ILE A 10 5.845 7.856 -4.111 1.00 0.00 H new ATOM 0 HB ILE A 10 7.553 9.231 -1.980 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.094 11.049 -3.486 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.677 10.445 -3.935 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.406 8.237 -3.304 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.240 6.991 -2.798 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.225 7.597 -4.471 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.261 10.767 -5.944 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.651 9.045 -5.724 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.044 9.658 -5.269 1.00 0.00 H new ATOM 141 N CYS A 11 4.938 6.436 -2.273 1.00 0.00 N ATOM 142 CA CYS A 11 4.599 5.518 -1.138 1.00 0.00 C ATOM 143 C CYS A 11 5.556 4.323 -1.180 1.00 0.00 C ATOM 144 O CYS A 11 6.089 3.991 -2.221 1.00 0.00 O ATOM 145 CB CYS A 11 3.133 5.104 -1.341 1.00 0.00 C ATOM 146 SG CYS A 11 2.998 3.911 -2.691 1.00 0.00 S ATOM 0 H CYS A 11 4.618 6.137 -3.194 1.00 0.00 H new ATOM 0 HA CYS A 11 4.709 5.985 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.741 4.669 -0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.527 5.983 -1.562 1.00 0.00 H new ATOM 151 N SER A 12 5.826 3.696 -0.065 1.00 0.00 N ATOM 152 CA SER A 12 6.801 2.563 -0.087 1.00 0.00 C ATOM 153 C SER A 12 6.142 1.197 -0.077 1.00 0.00 C ATOM 154 O SER A 12 4.935 1.055 -0.035 1.00 0.00 O ATOM 155 CB SER A 12 7.654 2.719 1.163 1.00 0.00 C ATOM 156 OG SER A 12 7.008 3.597 2.076 1.00 0.00 O ATOM 0 H SER A 12 5.422 3.913 0.846 1.00 0.00 H new ATOM 0 HA SER A 12 7.378 2.607 -1.011 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.814 1.747 1.629 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.636 3.111 0.899 1.00 0.00 H new ATOM 0 HG SER A 12 7.558 3.695 2.881 1.00 0.00 H new ATOM 162 N LEU A 13 6.964 0.190 -0.100 1.00 0.00 N ATOM 163 CA LEU A 13 6.442 -1.209 -0.087 1.00 0.00 C ATOM 164 C LEU A 13 5.997 -1.582 1.321 1.00 0.00 C ATOM 165 O LEU A 13 5.228 -2.502 1.518 1.00 0.00 O ATOM 166 CB LEU A 13 7.574 -2.136 -0.574 1.00 0.00 C ATOM 167 CG LEU A 13 8.955 -1.668 -0.091 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.947 -1.451 1.423 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.992 -2.739 -0.436 1.00 0.00 C ATOM 0 H LEU A 13 7.980 0.272 -0.127 1.00 0.00 H new ATOM 0 HA LEU A 13 5.577 -1.308 -0.743 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.390 -3.149 -0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.566 -2.175 -1.663 1.00 0.00 H new ATOM 0 HG LEU A 13 9.202 -0.727 -0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.933 -1.120 1.748 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.207 -0.692 1.678 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.695 -2.386 1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.976 -2.415 -0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.727 -3.674 0.058 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.012 -2.892 -1.515 1.00 0.00 H new ATOM 181 N TYR A 14 6.444 -0.853 2.300 1.00 0.00 N ATOM 182 CA TYR A 14 6.014 -1.143 3.689 1.00 0.00 C ATOM 183 C TYR A 14 4.751 -0.336 3.960 1.00 0.00 C ATOM 184 O TYR A 14 3.912 -0.711 4.755 1.00 0.00 O ATOM 185 CB TYR A 14 7.166 -0.689 4.586 1.00 0.00 C ATOM 186 CG TYR A 14 7.002 -1.300 5.958 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.335 -2.645 6.172 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.516 -0.522 7.018 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.182 -3.210 7.444 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.363 -1.088 8.290 1.00 0.00 C ATOM 191 CZ TYR A 14 6.696 -2.433 8.503 1.00 0.00 C ATOM 192 OH TYR A 14 6.546 -2.992 9.755 1.00 0.00 O ATOM 0 H TYR A 14 7.088 -0.069 2.198 1.00 0.00 H new ATOM 0 HA TYR A 14 5.793 -2.196 3.866 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.120 -0.990 4.153 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.178 0.398 4.659 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.709 -3.245 5.356 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.259 0.514 6.854 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.439 -4.246 7.609 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.989 -0.488 9.107 1.00 0.00 H new ATOM 0 HH TYR A 14 6.199 -2.317 10.375 1.00 0.00 H new ATOM 202 N GLN A 15 4.596 0.760 3.262 1.00 0.00 N ATOM 203 CA GLN A 15 3.371 1.579 3.434 1.00 0.00 C ATOM 204 C GLN A 15 2.237 0.877 2.689 1.00 0.00 C ATOM 205 O GLN A 15 1.123 0.773 3.169 1.00 0.00 O ATOM 206 CB GLN A 15 3.707 2.945 2.820 1.00 0.00 C ATOM 207 CG GLN A 15 3.556 4.028 3.890 1.00 0.00 C ATOM 208 CD GLN A 15 2.905 5.270 3.277 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.878 5.723 3.741 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.463 5.844 2.245 1.00 0.00 N ATOM 0 H GLN A 15 5.267 1.118 2.583 1.00 0.00 H new ATOM 0 HA GLN A 15 3.059 1.705 4.471 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.725 2.941 2.430 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.045 3.152 1.980 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.948 3.656 4.715 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.532 4.283 4.303 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.325 5.464 1.855 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.036 6.672 1.829 1.00 0.00 H new ATOM 219 N LEU A 16 2.535 0.337 1.535 1.00 0.00 N ATOM 220 CA LEU A 16 1.503 -0.414 0.775 1.00 0.00 C ATOM 221 C LEU A 16 1.292 -1.759 1.469 1.00 0.00 C ATOM 222 O LEU A 16 0.301 -2.436 1.271 1.00 0.00 O ATOM 223 CB LEU A 16 2.097 -0.608 -0.623 1.00 0.00 C ATOM 224 CG LEU A 16 1.016 -0.369 -1.678 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.810 1.134 -1.859 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.453 -0.980 -3.010 1.00 0.00 C ATOM 0 H LEU A 16 3.451 0.386 1.089 1.00 0.00 H new ATOM 0 HA LEU A 16 0.541 0.096 0.721 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.927 0.082 -0.775 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.499 -1.616 -0.722 1.00 0.00 H new ATOM 0 HG LEU A 16 0.085 -0.833 -1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.040 1.308 -2.611 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.499 1.575 -0.912 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.744 1.593 -2.184 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.681 -0.808 -3.760 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.384 -0.516 -3.335 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.606 -2.052 -2.886 1.00 0.00 H new ATOM 238 N GLU A 17 2.230 -2.138 2.296 1.00 0.00 N ATOM 239 CA GLU A 17 2.121 -3.423 3.035 1.00 0.00 C ATOM 240 C GLU A 17 0.811 -3.469 3.804 1.00 0.00 C ATOM 241 O GLU A 17 0.224 -4.517 3.998 1.00 0.00 O ATOM 242 CB GLU A 17 3.289 -3.396 4.010 1.00 0.00 C ATOM 243 CG GLU A 17 3.833 -4.808 4.207 1.00 0.00 C ATOM 244 CD GLU A 17 2.692 -5.753 4.587 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.881 -5.370 5.413 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.650 -6.848 4.048 1.00 0.00 O ATOM 0 H GLU A 17 3.076 -1.603 2.491 1.00 0.00 H new ATOM 0 HA GLU A 17 2.142 -4.290 2.374 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.075 -2.743 3.631 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.966 -2.984 4.966 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.314 -5.153 3.292 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.594 -4.809 4.987 1.00 0.00 H new ATOM 253 N ASN A 18 0.346 -2.337 4.246 1.00 0.00 N ATOM 254 CA ASN A 18 -0.932 -2.302 5.017 1.00 0.00 C ATOM 255 C ASN A 18 -2.142 -2.606 4.119 1.00 0.00 C ATOM 256 O ASN A 18 -3.216 -2.083 4.331 1.00 0.00 O ATOM 257 CB ASN A 18 -1.019 -0.876 5.559 1.00 0.00 C ATOM 258 CG ASN A 18 -0.459 -0.838 6.981 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.168 -1.779 7.426 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.661 0.218 7.722 1.00 0.00 N ATOM 0 H ASN A 18 0.794 -1.431 4.108 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.945 -3.055 5.805 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.458 -0.196 4.917 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.055 -0.536 5.555 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.293 0.252 8.673 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.187 1.009 7.350 1.00 0.00 H new ATOM 267 N TYR A 19 -1.993 -3.445 3.123 1.00 0.00 N ATOM 268 CA TYR A 19 -3.161 -3.754 2.249 1.00 0.00 C ATOM 269 C TYR A 19 -3.155 -5.224 1.804 1.00 0.00 C ATOM 270 O TYR A 19 -4.117 -5.702 1.242 1.00 0.00 O ATOM 271 CB TYR A 19 -3.018 -2.825 1.043 1.00 0.00 C ATOM 272 CG TYR A 19 -3.236 -1.397 1.485 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.535 -0.874 1.544 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.142 -0.596 1.835 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.739 0.450 1.956 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.346 0.727 2.248 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.645 1.251 2.310 1.00 0.00 C ATOM 278 OH TYR A 19 -3.845 2.555 2.715 1.00 0.00 O ATOM 0 H TYR A 19 -1.124 -3.922 2.882 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.103 -3.602 2.776 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.028 -2.934 0.601 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.742 -3.094 0.274 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.379 -1.491 1.272 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.141 -0.998 1.787 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.740 0.853 2.001 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.502 1.344 2.519 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.079 3.106 1.939 1.00 0.00 H new ATOM 288 N CYS A 20 -2.095 -5.954 2.047 1.00 0.00 N ATOM 289 CA CYS A 20 -2.081 -7.383 1.625 1.00 0.00 C ATOM 290 C CYS A 20 -3.199 -8.145 2.342 1.00 0.00 C ATOM 291 O CYS A 20 -4.198 -8.505 1.750 1.00 0.00 O ATOM 292 CB CYS A 20 -0.710 -7.921 2.041 1.00 0.00 C ATOM 293 SG CYS A 20 0.580 -6.812 1.448 1.00 0.00 S ATOM 0 H CYS A 20 -1.250 -5.625 2.514 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.245 -7.498 0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.657 -8.010 3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.561 -8.920 1.632 1.00 0.00 H new ATOM 352 N ASN B 3 10.826 3.675 -5.232 1.00 0.00 N ATOM 353 CA ASN B 3 10.316 4.869 -4.491 1.00 0.00 C ATOM 354 C ASN B 3 9.751 5.900 -5.473 1.00 0.00 C ATOM 355 O ASN B 3 10.461 6.760 -5.956 1.00 0.00 O ATOM 356 CB ASN B 3 11.546 5.433 -3.776 1.00 0.00 C ATOM 357 CG ASN B 3 12.595 5.840 -4.812 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.093 5.012 -5.549 1.00 0.00 O ATOM 359 ND2 ASN B 3 12.956 7.092 -4.901 1.00 0.00 N ATOM 0 HA ASN B 3 9.513 4.618 -3.798 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.265 6.294 -3.170 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.960 4.687 -3.097 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.655 7.374 -5.588 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.539 7.788 -4.283 1.00 0.00 H new ATOM 366 N GLN B 4 8.483 5.821 -5.781 1.00 0.00 N ATOM 367 CA GLN B 4 7.890 6.794 -6.740 1.00 0.00 C ATOM 368 C GLN B 4 6.356 6.832 -6.591 1.00 0.00 C ATOM 369 O GLN B 4 5.800 6.306 -5.632 1.00 0.00 O ATOM 370 CB GLN B 4 8.304 6.249 -8.113 1.00 0.00 C ATOM 371 CG GLN B 4 8.186 7.350 -9.168 1.00 0.00 C ATOM 372 CD GLN B 4 9.530 7.532 -9.878 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.152 6.570 -10.283 1.00 0.00 O ATOM 374 NE2 GLN B 4 10.007 8.736 -10.046 1.00 0.00 N ATOM 0 H GLN B 4 7.835 5.126 -5.410 1.00 0.00 H new ATOM 0 HA GLN B 4 8.230 7.817 -6.579 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.329 5.880 -8.073 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.671 5.404 -8.384 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.414 7.091 -9.892 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.882 8.286 -8.698 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.485 9.543 -9.706 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.902 8.869 -10.517 1.00 0.00 H new ATOM 383 N HIS B 5 5.667 7.442 -7.529 1.00 0.00 N ATOM 384 CA HIS B 5 4.177 7.492 -7.455 1.00 0.00 C ATOM 385 C HIS B 5 3.617 6.275 -8.206 1.00 0.00 C ATOM 386 O HIS B 5 4.116 5.907 -9.251 1.00 0.00 O ATOM 387 CB HIS B 5 3.749 8.803 -8.147 1.00 0.00 C ATOM 388 CG HIS B 5 4.785 9.878 -7.951 1.00 0.00 C ATOM 389 ND1 HIS B 5 4.671 10.835 -6.956 1.00 0.00 N ATOM 390 CD2 HIS B 5 5.943 10.174 -8.625 1.00 0.00 C ATOM 391 CE1 HIS B 5 5.732 11.654 -7.056 1.00 0.00 C ATOM 392 NE2 HIS B 5 6.541 11.297 -8.058 1.00 0.00 N ATOM 0 H HIS B 5 6.075 7.906 -8.340 1.00 0.00 H new ATOM 0 HA HIS B 5 3.807 7.467 -6.430 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.601 8.625 -9.212 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.793 9.136 -7.744 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.332 9.620 -9.467 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.909 12.498 -6.406 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.409 11.749 -8.345 1.00 0.00 H new ATOM 400 N LEU B 6 2.626 5.612 -7.672 1.00 0.00 N ATOM 401 CA LEU B 6 2.107 4.391 -8.362 1.00 0.00 C ATOM 402 C LEU B 6 0.678 4.524 -8.894 1.00 0.00 C ATOM 403 O LEU B 6 -0.036 3.552 -8.943 1.00 0.00 O ATOM 404 CB LEU B 6 2.130 3.301 -7.289 1.00 0.00 C ATOM 405 CG LEU B 6 3.548 3.100 -6.761 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.486 2.554 -5.333 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.270 2.095 -7.646 1.00 0.00 C ATOM 0 H LEU B 6 2.157 5.857 -6.800 1.00 0.00 H new ATOM 0 HA LEU B 6 2.721 4.186 -9.239 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.466 3.575 -6.469 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.754 2.366 -7.704 1.00 0.00 H new ATOM 0 HG LEU B 6 4.080 4.052 -6.767 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.498 2.410 -4.954 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.957 3.262 -4.695 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.958 1.600 -5.331 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.284 1.946 -7.275 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.735 1.146 -7.630 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.309 2.472 -8.668 1.00 0.00 H new ATOM 419 N CYS B 7 0.263 5.682 -9.309 1.00 0.00 N ATOM 420 CA CYS B 7 -1.131 5.848 -9.848 1.00 0.00 C ATOM 421 C CYS B 7 -1.811 4.509 -10.180 1.00 0.00 C ATOM 422 O CYS B 7 -1.291 3.684 -10.904 1.00 0.00 O ATOM 423 CB CYS B 7 -0.971 6.728 -11.076 1.00 0.00 C ATOM 424 SG CYS B 7 -0.566 8.387 -10.512 1.00 0.00 S ATOM 0 H CYS B 7 0.825 6.533 -9.302 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.790 6.297 -9.105 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.184 6.341 -11.723 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.890 6.737 -11.662 1.00 0.00 H new ATOM 429 N GLY B 8 -2.967 4.316 -9.594 1.00 0.00 N ATOM 430 CA GLY B 8 -3.784 3.067 -9.756 1.00 0.00 C ATOM 431 C GLY B 8 -3.099 1.963 -10.584 1.00 0.00 C ATOM 432 O GLY B 8 -2.794 0.912 -10.059 1.00 0.00 O ATOM 0 H GLY B 8 -3.399 5.007 -8.980 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.020 2.671 -8.768 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.731 3.325 -10.230 1.00 0.00 H new ATOM 436 N SER B 9 -2.881 2.145 -11.866 1.00 0.00 N ATOM 437 CA SER B 9 -2.256 1.048 -12.654 1.00 0.00 C ATOM 438 C SER B 9 -0.905 0.659 -12.067 1.00 0.00 C ATOM 439 O SER B 9 -0.517 -0.499 -12.079 1.00 0.00 O ATOM 440 CB SER B 9 -2.093 1.609 -14.066 1.00 0.00 C ATOM 441 OG SER B 9 -2.918 0.876 -14.961 1.00 0.00 O ATOM 0 H SER B 9 -3.106 2.992 -12.388 1.00 0.00 H new ATOM 0 HA SER B 9 -2.866 0.145 -12.644 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.365 2.664 -14.084 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.051 1.543 -14.378 1.00 0.00 H new ATOM 0 HG SER B 9 -2.817 1.235 -15.867 1.00 0.00 H new ATOM 447 N HIS B 10 -0.195 1.593 -11.521 1.00 0.00 N ATOM 448 CA HIS B 10 1.112 1.235 -10.925 1.00 0.00 C ATOM 449 C HIS B 10 0.836 0.664 -9.548 1.00 0.00 C ATOM 450 O HIS B 10 1.452 -0.285 -9.107 1.00 0.00 O ATOM 451 CB HIS B 10 1.897 2.540 -10.852 1.00 0.00 C ATOM 452 CG HIS B 10 2.776 2.668 -12.067 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.527 1.968 -13.237 1.00 0.00 N ATOM 454 CD2 HIS B 10 3.902 3.414 -12.308 1.00 0.00 C ATOM 455 CE1 HIS B 10 3.483 2.307 -14.122 1.00 0.00 C ATOM 456 NE2 HIS B 10 4.347 3.185 -13.606 1.00 0.00 N ATOM 0 H HIS B 10 -0.457 2.577 -11.461 1.00 0.00 H new ATOM 0 HA HIS B 10 1.676 0.495 -11.493 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.212 3.386 -10.795 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.504 2.561 -9.947 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.372 4.078 -11.598 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.544 1.916 -15.127 1.00 0.00 H new ATOM 0 HE2 HIS B 10 5.159 3.599 -14.065 1.00 0.00 H new ATOM 464 N LEU B 11 -0.120 1.236 -8.883 1.00 0.00 N ATOM 465 CA LEU B 11 -0.495 0.737 -7.540 1.00 0.00 C ATOM 466 C LEU B 11 -0.982 -0.691 -7.642 1.00 0.00 C ATOM 467 O LEU B 11 -0.528 -1.563 -6.928 1.00 0.00 O ATOM 468 CB LEU B 11 -1.654 1.610 -7.092 1.00 0.00 C ATOM 469 CG LEU B 11 -1.104 2.847 -6.398 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.181 3.927 -6.329 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.674 2.451 -4.992 1.00 0.00 C ATOM 0 H LEU B 11 -0.662 2.034 -9.215 1.00 0.00 H new ATOM 0 HA LEU B 11 0.349 0.770 -6.851 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.261 1.899 -7.950 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.303 1.055 -6.414 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.254 3.243 -6.953 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.780 4.810 -5.831 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.496 4.192 -7.338 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.037 3.552 -5.768 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.275 3.323 -4.474 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.533 2.065 -4.444 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.095 1.681 -5.050 1.00 0.00 H new ATOM 483 N VAL B 12 -1.918 -0.952 -8.516 1.00 0.00 N ATOM 484 CA VAL B 12 -2.412 -2.327 -8.610 1.00 0.00 C ATOM 485 C VAL B 12 -1.230 -3.250 -8.896 1.00 0.00 C ATOM 486 O VAL B 12 -1.251 -4.418 -8.574 1.00 0.00 O ATOM 487 CB VAL B 12 -3.434 -2.312 -9.752 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.352 -3.601 -10.572 1.00 0.00 C ATOM 489 CG2 VAL B 12 -4.841 -2.176 -9.167 1.00 0.00 C ATOM 0 H VAL B 12 -2.345 -0.278 -9.151 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.881 -2.690 -7.695 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.214 -1.468 -10.406 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.086 -3.568 -11.377 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.353 -3.699 -10.996 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.558 -4.456 -9.928 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.572 -2.165 -9.976 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.044 -3.019 -8.507 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.912 -1.247 -8.601 1.00 0.00 H new ATOM 499 N GLU B 13 -0.193 -2.729 -9.498 1.00 0.00 N ATOM 500 CA GLU B 13 0.990 -3.583 -9.792 1.00 0.00 C ATOM 501 C GLU B 13 2.007 -3.517 -8.643 1.00 0.00 C ATOM 502 O GLU B 13 2.885 -4.355 -8.533 1.00 0.00 O ATOM 503 CB GLU B 13 1.588 -3.004 -11.076 1.00 0.00 C ATOM 504 CG GLU B 13 2.186 -4.132 -11.921 1.00 0.00 C ATOM 505 CD GLU B 13 2.269 -3.685 -13.383 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.237 -2.488 -13.620 1.00 0.00 O ATOM 507 OE2 GLU B 13 2.365 -4.547 -14.241 1.00 0.00 O ATOM 0 H GLU B 13 -0.116 -1.757 -9.796 1.00 0.00 H new ATOM 0 HA GLU B 13 0.718 -4.632 -9.904 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.818 -2.480 -11.643 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.358 -2.272 -10.832 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.178 -4.391 -11.552 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.571 -5.028 -11.838 1.00 0.00 H new ATOM 514 N ALA B 14 1.884 -2.551 -7.768 1.00 0.00 N ATOM 515 CA ALA B 14 2.841 -2.465 -6.630 1.00 0.00 C ATOM 516 C ALA B 14 2.190 -3.084 -5.411 1.00 0.00 C ATOM 517 O ALA B 14 2.839 -3.477 -4.463 1.00 0.00 O ATOM 518 CB ALA B 14 3.087 -0.968 -6.407 1.00 0.00 C ATOM 0 H ALA B 14 1.168 -1.825 -7.794 1.00 0.00 H new ATOM 0 HA ALA B 14 3.778 -2.989 -6.821 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.785 -0.833 -5.581 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.507 -0.530 -7.312 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.144 -0.476 -6.170 1.00 0.00 H new ATOM 524 N LEU B 15 0.899 -3.173 -5.445 1.00 0.00 N ATOM 525 CA LEU B 15 0.163 -3.765 -4.316 1.00 0.00 C ATOM 526 C LEU B 15 0.027 -5.270 -4.565 1.00 0.00 C ATOM 527 O LEU B 15 -0.028 -6.062 -3.645 1.00 0.00 O ATOM 528 CB LEU B 15 -1.151 -2.998 -4.369 1.00 0.00 C ATOM 529 CG LEU B 15 -2.333 -3.828 -3.867 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.923 -4.662 -2.654 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.463 -2.884 -3.454 1.00 0.00 C ATOM 0 H LEU B 15 0.317 -2.855 -6.220 1.00 0.00 H new ATOM 0 HA LEU B 15 0.624 -3.687 -3.332 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.065 -2.093 -3.767 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.342 -2.682 -5.394 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.661 -4.494 -4.665 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.776 -5.247 -2.309 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.111 -5.334 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.589 -4.001 -1.854 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.311 -3.467 -3.094 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.114 -2.224 -2.660 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.771 -2.287 -4.313 1.00 0.00 H new ATOM 543 N TYR B 16 0.045 -5.682 -5.808 1.00 0.00 N ATOM 544 CA TYR B 16 -0.010 -7.139 -6.099 1.00 0.00 C ATOM 545 C TYR B 16 1.389 -7.708 -5.899 1.00 0.00 C ATOM 546 O TYR B 16 1.570 -8.807 -5.412 1.00 0.00 O ATOM 547 CB TYR B 16 -0.432 -7.258 -7.579 1.00 0.00 C ATOM 548 CG TYR B 16 0.660 -7.927 -8.410 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.800 -9.325 -8.397 1.00 0.00 C ATOM 550 CD2 TYR B 16 1.533 -7.149 -9.185 1.00 0.00 C ATOM 551 CE1 TYR B 16 1.801 -9.938 -9.161 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.534 -7.765 -9.948 1.00 0.00 C ATOM 553 CZ TYR B 16 2.667 -9.158 -9.937 1.00 0.00 C ATOM 554 OH TYR B 16 3.653 -9.764 -10.688 1.00 0.00 O ATOM 0 H TYR B 16 0.095 -5.074 -6.626 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.705 -7.678 -5.455 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.354 -7.835 -7.652 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.643 -6.267 -7.981 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.135 -9.928 -7.797 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.433 -6.074 -9.194 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.905 -11.013 -9.152 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.204 -7.164 -10.545 1.00 0.00 H new ATOM 0 HH TYR B 16 4.165 -9.080 -11.168 1.00 0.00 H new ATOM 564 N LEU B 17 2.384 -6.968 -6.314 1.00 0.00 N ATOM 565 CA LEU B 17 3.766 -7.478 -6.189 1.00 0.00 C ATOM 566 C LEU B 17 4.136 -7.514 -4.729 1.00 0.00 C ATOM 567 O LEU B 17 4.987 -8.270 -4.303 1.00 0.00 O ATOM 568 CB LEU B 17 4.668 -6.423 -6.827 1.00 0.00 C ATOM 569 CG LEU B 17 5.673 -7.039 -7.828 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.932 -8.518 -7.521 1.00 0.00 C ATOM 571 CD2 LEU B 17 5.115 -6.910 -9.248 1.00 0.00 C ATOM 0 H LEU B 17 2.293 -6.041 -6.730 1.00 0.00 H new ATOM 0 HA LEU B 17 3.862 -8.464 -6.644 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.053 -5.685 -7.341 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.214 -5.894 -6.046 1.00 0.00 H new ATOM 0 HG LEU B 17 6.616 -6.501 -7.739 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.643 -8.920 -8.243 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.342 -8.615 -6.516 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.996 -9.072 -7.586 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.821 -7.343 -9.957 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.164 -7.438 -9.314 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.963 -5.857 -9.485 1.00 0.00 H new ATOM 583 N VAL B 18 3.557 -6.635 -3.965 1.00 0.00 N ATOM 584 CA VAL B 18 3.955 -6.574 -2.560 1.00 0.00 C ATOM 585 C VAL B 18 3.177 -7.585 -1.702 1.00 0.00 C ATOM 586 O VAL B 18 3.620 -7.974 -0.639 1.00 0.00 O ATOM 587 CB VAL B 18 3.697 -5.131 -2.118 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.224 -4.942 -1.776 1.00 0.00 C ATOM 589 CG2 VAL B 18 4.543 -4.819 -0.880 1.00 0.00 C ATOM 0 H VAL B 18 2.839 -5.972 -4.257 1.00 0.00 H new ATOM 0 HA VAL B 18 5.004 -6.843 -2.433 1.00 0.00 H new ATOM 0 HB VAL B 18 3.966 -4.458 -2.932 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.052 -3.912 -1.463 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.616 -5.161 -2.654 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.949 -5.618 -0.966 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.360 -3.792 -0.564 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.273 -5.500 -0.073 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.599 -4.942 -1.120 1.00 0.00 H new ATOM 599 N CYS B 19 2.030 -8.027 -2.154 1.00 0.00 N ATOM 600 CA CYS B 19 1.250 -9.025 -1.353 1.00 0.00 C ATOM 601 C CYS B 19 1.053 -10.307 -2.177 1.00 0.00 C ATOM 602 O CYS B 19 1.810 -11.250 -2.051 1.00 0.00 O ATOM 603 CB CYS B 19 -0.096 -8.356 -1.026 1.00 0.00 C ATOM 604 SG CYS B 19 0.173 -6.653 -0.507 1.00 0.00 S ATOM 0 H CYS B 19 1.601 -7.744 -3.035 1.00 0.00 H new ATOM 0 HA CYS B 19 1.766 -9.310 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.745 -8.380 -1.901 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.604 -8.910 -0.237 1.00 0.00 H new ATOM 609 N GLY B 20 0.062 -10.354 -3.027 1.00 0.00 N ATOM 610 CA GLY B 20 -0.146 -11.572 -3.854 1.00 0.00 C ATOM 611 C GLY B 20 -0.413 -12.781 -2.956 1.00 0.00 C ATOM 612 O GLY B 20 0.136 -12.901 -1.877 1.00 0.00 O ATOM 0 H GLY B 20 -0.610 -9.602 -3.182 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.986 -11.421 -4.532 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.733 -11.756 -4.472 1.00 0.00 H new ATOM 616 N GLU B 21 -1.254 -13.680 -3.400 1.00 0.00 N ATOM 617 CA GLU B 21 -1.571 -14.895 -2.589 1.00 0.00 C ATOM 618 C GLU B 21 -2.452 -14.535 -1.389 1.00 0.00 C ATOM 619 O GLU B 21 -2.861 -15.392 -0.630 1.00 0.00 O ATOM 620 CB GLU B 21 -0.218 -15.434 -2.123 1.00 0.00 C ATOM 621 CG GLU B 21 -0.150 -16.939 -2.390 1.00 0.00 C ATOM 622 CD GLU B 21 1.021 -17.539 -1.611 1.00 0.00 C ATOM 623 OE1 GLU B 21 1.238 -17.114 -0.489 1.00 0.00 O ATOM 624 OE2 GLU B 21 1.680 -18.412 -2.150 1.00 0.00 O ATOM 0 H GLU B 21 -1.738 -13.624 -4.296 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.125 -15.633 -3.169 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.589 -14.924 -2.648 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.082 -15.236 -1.060 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -1.083 -17.416 -2.090 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.025 -17.125 -3.457 1.00 0.00 H new ATOM 631 N ARG B 22 -2.755 -13.277 -1.212 1.00 0.00 N ATOM 632 CA ARG B 22 -3.613 -12.873 -0.062 1.00 0.00 C ATOM 633 C ARG B 22 -4.511 -11.702 -0.467 1.00 0.00 C ATOM 634 O ARG B 22 -5.121 -11.059 0.363 1.00 0.00 O ATOM 635 CB ARG B 22 -2.637 -12.440 1.034 1.00 0.00 C ATOM 636 CG ARG B 22 -2.019 -13.674 1.692 1.00 0.00 C ATOM 637 CD ARG B 22 -0.502 -13.649 1.494 1.00 0.00 C ATOM 638 NE ARG B 22 0.063 -13.603 2.870 1.00 0.00 N ATOM 639 CZ ARG B 22 1.322 -13.881 3.068 1.00 0.00 C ATOM 640 NH1 ARG B 22 1.812 -15.019 2.657 1.00 0.00 N ATOM 641 NH2 ARG B 22 2.094 -13.022 3.676 1.00 0.00 N ATOM 0 H ARG B 22 -2.446 -12.513 -1.813 1.00 0.00 H new ATOM 0 HA ARG B 22 -4.265 -13.681 0.271 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.854 -11.812 0.609 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -3.157 -11.840 1.781 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -2.258 -13.691 2.755 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -2.439 -14.581 1.257 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.159 -14.533 0.956 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.194 -12.781 0.911 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.534 -13.354 3.658 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.210 -15.691 2.181 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.797 -15.236 2.812 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.713 -12.132 3.997 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.078 -13.241 3.830 1.00 0.00 H new ATOM 655 N GLY B 23 -4.591 -11.415 -1.737 1.00 0.00 N ATOM 656 CA GLY B 23 -5.444 -10.281 -2.186 1.00 0.00 C ATOM 657 C GLY B 23 -5.161 -9.068 -1.302 1.00 0.00 C ATOM 658 O GLY B 23 -4.245 -9.075 -0.505 1.00 0.00 O ATOM 0 H GLY B 23 -4.104 -11.915 -2.481 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.237 -10.044 -3.229 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.497 -10.554 -2.125 1.00 0.00 H new ATOM 662 N PHE B 24 -5.934 -8.025 -1.432 1.00 0.00 N ATOM 663 CA PHE B 24 -5.695 -6.821 -0.589 1.00 0.00 C ATOM 664 C PHE B 24 -6.944 -5.937 -0.554 1.00 0.00 C ATOM 665 O PHE B 24 -8.012 -6.335 -0.973 1.00 0.00 O ATOM 666 CB PHE B 24 -4.533 -6.082 -1.256 1.00 0.00 C ATOM 667 CG PHE B 24 -4.736 -6.049 -2.753 1.00 0.00 C ATOM 668 CD1 PHE B 24 -5.756 -5.260 -3.305 1.00 0.00 C ATOM 669 CD2 PHE B 24 -3.900 -6.799 -3.588 1.00 0.00 C ATOM 670 CE1 PHE B 24 -5.938 -5.227 -4.696 1.00 0.00 C ATOM 671 CE2 PHE B 24 -4.080 -6.764 -4.976 1.00 0.00 C ATOM 672 CZ PHE B 24 -5.099 -5.978 -5.530 1.00 0.00 C ATOM 0 H PHE B 24 -6.717 -7.955 -2.082 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.466 -7.087 0.443 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.466 -5.066 -0.867 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.591 -6.577 -1.019 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.400 -4.679 -2.661 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.115 -7.406 -3.161 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.725 -4.623 -5.124 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.434 -7.343 -5.619 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.238 -5.951 -6.601 1.00 0.00 H new ATOM 682 N PHE B 25 -6.809 -4.742 -0.057 1.00 0.00 N ATOM 683 CA PHE B 25 -7.979 -3.822 0.011 1.00 0.00 C ATOM 684 C PHE B 25 -7.748 -2.616 -0.901 1.00 0.00 C ATOM 685 O PHE B 25 -7.179 -1.620 -0.502 1.00 0.00 O ATOM 686 CB PHE B 25 -8.060 -3.383 1.475 1.00 0.00 C ATOM 687 CG PHE B 25 -9.404 -2.740 1.755 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.288 -2.451 0.704 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.765 -2.429 3.074 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.527 -1.854 0.972 1.00 0.00 C ATOM 691 CE2 PHE B 25 -11.004 -1.832 3.341 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.884 -1.543 2.291 1.00 0.00 C ATOM 0 H PHE B 25 -5.936 -4.360 0.307 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.902 -4.300 -0.318 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.917 -4.243 2.129 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.258 -2.678 1.696 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.013 -2.689 -0.313 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.087 -2.650 3.885 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.207 -1.634 0.162 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.281 -1.595 4.358 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.838 -1.080 2.498 1.00 0.00 H new ATOM 702 N TYR B 26 -8.185 -2.705 -2.125 1.00 0.00 N ATOM 703 CA TYR B 26 -7.992 -1.572 -3.072 1.00 0.00 C ATOM 704 C TYR B 26 -9.175 -1.504 -4.043 1.00 0.00 C ATOM 705 O TYR B 26 -9.600 -2.505 -4.582 1.00 0.00 O ATOM 706 CB TYR B 26 -6.698 -1.905 -3.814 1.00 0.00 C ATOM 707 CG TYR B 26 -6.273 -0.719 -4.643 1.00 0.00 C ATOM 708 CD1 TYR B 26 -6.876 -0.484 -5.883 1.00 0.00 C ATOM 709 CD2 TYR B 26 -5.279 0.149 -4.170 1.00 0.00 C ATOM 710 CE1 TYR B 26 -6.486 0.617 -6.657 1.00 0.00 C ATOM 711 CE2 TYR B 26 -4.889 1.252 -4.942 1.00 0.00 C ATOM 712 CZ TYR B 26 -5.492 1.486 -6.186 1.00 0.00 C ATOM 713 OH TYR B 26 -5.107 2.572 -6.947 1.00 0.00 O ATOM 0 H TYR B 26 -8.669 -3.515 -2.512 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.935 -0.605 -2.572 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.914 -2.164 -3.102 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.847 -2.775 -4.454 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.644 -1.152 -6.244 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.814 -0.032 -3.212 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.951 0.796 -7.615 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.124 1.922 -4.578 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.121 3.381 -6.394 1.00 0.00 H new