USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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= -0.0189 X(o=-0.019,f=-0.019) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.943! K(o=-0.94!,f=-0.38) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.602 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.541 USER MOD Single : A 31 SER OG : rot 36:sc= 0.027 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 46:sc= 0.371 USER MOD Single : A 37 THR OG1 : rot 76:sc= 0.817 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.00074) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 11.355 -8.405 -1.066 1.00 0.00 N ATOM 36 CA ARG A 3 11.090 -7.027 -0.563 1.00 0.00 C ATOM 37 C ARG A 3 9.624 -6.666 -0.810 1.00 0.00 C ATOM 38 O ARG A 3 9.307 -5.853 -1.656 1.00 0.00 O ATOM 39 CB ARG A 3 11.989 -6.034 -1.301 1.00 0.00 C ATOM 40 CG ARG A 3 13.451 -6.462 -1.150 1.00 0.00 C ATOM 41 CD ARG A 3 13.784 -6.620 0.334 1.00 0.00 C ATOM 42 NE ARG A 3 13.396 -5.380 1.063 1.00 0.00 N ATOM 43 CZ ARG A 3 14.132 -4.308 0.964 1.00 0.00 C ATOM 44 NH1 ARG A 3 15.434 -4.408 0.941 1.00 0.00 N ATOM 45 NH2 ARG A 3 13.568 -3.133 0.889 1.00 0.00 N ATOM 0 HA ARG A 3 11.300 -6.984 0.506 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.717 -5.995 -2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.849 -5.031 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 3 13.622 -7.402 -1.674 1.00 0.00 H new ATOM 0 HG3 ARG A 3 14.107 -5.720 -1.604 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.255 -7.479 0.747 1.00 0.00 H new ATOM 0 HD3 ARG A 3 14.850 -6.811 0.461 1.00 0.00 H new ATOM 0 HE ARG A 3 12.555 -5.370 1.640 1.00 0.00 H new ATOM 0 HH11 ARG A 3 15.876 -5.325 1.000 1.00 0.00 H new ATOM 0 HH12 ARG A 3 16.009 -3.569 0.864 1.00 0.00 H new ATOM 0 HH21 ARG A 3 12.551 -3.053 0.908 1.00 0.00 H new ATOM 0 HH22 ARG A 3 14.144 -2.295 0.812 1.00 0.00 H new ATOM 59 N CYS A 4 8.728 -7.267 -0.078 1.00 0.00 N ATOM 60 CA CYS A 4 7.280 -6.961 -0.272 1.00 0.00 C ATOM 61 C CYS A 4 6.628 -6.692 1.086 1.00 0.00 C ATOM 62 O CYS A 4 7.197 -6.968 2.123 1.00 0.00 O ATOM 63 CB CYS A 4 6.595 -8.153 -0.939 1.00 0.00 C ATOM 64 SG CYS A 4 5.210 -7.566 -1.943 1.00 0.00 S ATOM 0 H CYS A 4 8.934 -7.956 0.645 1.00 0.00 H new ATOM 0 HA CYS A 4 7.176 -6.080 -0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.307 -8.693 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.239 -8.852 -0.182 1.00 0.00 H new ATOM 69 N GLN A 5 5.438 -6.156 1.086 1.00 0.00 N ATOM 70 CA GLN A 5 4.750 -5.871 2.377 1.00 0.00 C ATOM 71 C GLN A 5 3.813 -7.029 2.721 1.00 0.00 C ATOM 72 O GLN A 5 3.829 -8.064 2.084 1.00 0.00 O ATOM 73 CB GLN A 5 3.939 -4.581 2.248 1.00 0.00 C ATOM 74 CG GLN A 5 4.846 -3.452 1.757 1.00 0.00 C ATOM 75 CD GLN A 5 5.775 -3.012 2.893 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.380 -2.248 3.751 1.00 0.00 O ATOM 77 NE2 GLN A 5 6.996 -3.466 2.933 1.00 0.00 N ATOM 0 H GLN A 5 4.913 -5.903 0.249 1.00 0.00 H new ATOM 0 HA GLN A 5 5.492 -5.757 3.167 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.113 -4.727 1.552 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.501 -4.317 3.211 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.433 -3.788 0.902 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.244 -2.609 1.418 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.326 -4.107 2.212 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.622 -3.180 3.686 1.00 0.00 H new ATOM 86 N LEU A 6 2.994 -6.864 3.724 1.00 0.00 N ATOM 87 CA LEU A 6 2.055 -7.957 4.109 1.00 0.00 C ATOM 88 C LEU A 6 0.637 -7.583 3.674 1.00 0.00 C ATOM 89 O LEU A 6 0.316 -6.424 3.501 1.00 0.00 O ATOM 90 CB LEU A 6 2.089 -8.149 5.627 1.00 0.00 C ATOM 91 CG LEU A 6 2.780 -9.472 5.959 1.00 0.00 C ATOM 92 CD1 LEU A 6 4.272 -9.360 5.642 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.596 -9.784 7.445 1.00 0.00 C ATOM 0 H LEU A 6 2.934 -6.020 4.294 1.00 0.00 H new ATOM 0 HA LEU A 6 2.355 -8.884 3.620 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.620 -7.321 6.097 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.075 -8.146 6.027 1.00 0.00 H new ATOM 0 HG LEU A 6 2.341 -10.272 5.363 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.766 -10.303 5.878 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.403 -9.137 4.583 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.712 -8.561 6.238 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.088 -10.727 7.682 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.036 -8.985 8.042 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.533 -9.863 7.671 1.00 0.00 H new ATOM 105 N GLN A 7 -0.215 -8.554 3.496 1.00 0.00 N ATOM 106 CA GLN A 7 -1.611 -8.248 3.074 1.00 0.00 C ATOM 107 C GLN A 7 -2.387 -7.680 4.265 1.00 0.00 C ATOM 108 O GLN A 7 -2.229 -8.122 5.388 1.00 0.00 O ATOM 109 CB GLN A 7 -2.290 -9.526 2.582 1.00 0.00 C ATOM 110 CG GLN A 7 -3.608 -9.169 1.892 1.00 0.00 C ATOM 111 CD GLN A 7 -4.371 -10.451 1.549 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.356 -10.774 2.183 1.00 0.00 O ATOM 113 NE2 GLN A 7 -3.954 -11.199 0.563 1.00 0.00 N ATOM 0 H GLN A 7 -0.006 -9.544 3.624 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.595 -7.516 2.267 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.636 -10.055 1.889 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.476 -10.198 3.420 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.212 -8.537 2.544 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.412 -8.597 0.985 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.127 -10.927 0.031 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.455 -12.055 0.325 1.00 0.00 H new ATOM 122 N GLY A 8 -3.221 -6.705 4.031 1.00 0.00 N ATOM 123 CA GLY A 8 -4.004 -6.110 5.152 1.00 0.00 C ATOM 124 C GLY A 8 -3.052 -5.383 6.102 1.00 0.00 C ATOM 125 O GLY A 8 -2.920 -5.736 7.258 1.00 0.00 O ATOM 0 H GLY A 8 -3.395 -6.294 3.114 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.748 -5.416 4.763 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.545 -6.890 5.687 1.00 0.00 H new ATOM 129 N PHE A 9 -2.382 -4.369 5.625 1.00 0.00 N ATOM 130 CA PHE A 9 -1.434 -3.625 6.501 1.00 0.00 C ATOM 131 C PHE A 9 -1.518 -2.127 6.187 1.00 0.00 C ATOM 132 O PHE A 9 -2.451 -1.666 5.563 1.00 0.00 O ATOM 133 CB PHE A 9 -0.011 -4.125 6.242 1.00 0.00 C ATOM 134 CG PHE A 9 0.414 -5.035 7.369 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.021 -6.380 7.370 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.199 -4.535 8.415 1.00 0.00 C ATOM 137 CE1 PHE A 9 0.415 -7.222 8.417 1.00 0.00 C ATOM 138 CE2 PHE A 9 1.593 -5.379 9.461 1.00 0.00 C ATOM 139 CZ PHE A 9 1.199 -6.722 9.461 1.00 0.00 C ATOM 0 H PHE A 9 -2.450 -4.024 4.667 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.694 -3.789 7.547 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.031 -4.659 5.293 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.674 -3.281 6.163 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.585 -6.767 6.564 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.501 -3.498 8.415 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.113 -8.259 8.418 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.200 -4.994 10.267 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.501 -7.373 10.268 1.00 0.00 H new ATOM 149 N ASN A 10 -0.548 -1.365 6.618 1.00 0.00 N ATOM 150 CA ASN A 10 -0.577 0.101 6.344 1.00 0.00 C ATOM 151 C ASN A 10 -0.109 0.359 4.912 1.00 0.00 C ATOM 152 O ASN A 10 0.916 -0.136 4.484 1.00 0.00 O ATOM 153 CB ASN A 10 0.352 0.824 7.323 1.00 0.00 C ATOM 154 CG ASN A 10 1.655 0.037 7.471 1.00 0.00 C ATOM 155 OD1 ASN A 10 2.588 0.236 6.718 1.00 0.00 O ATOM 156 ND2 ASN A 10 1.762 -0.855 8.417 1.00 0.00 N ATOM 0 H ASN A 10 0.261 -1.693 7.146 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.594 0.474 6.468 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.563 1.831 6.964 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.135 0.927 8.293 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.628 -1.384 8.524 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.980 -1.023 9.050 1.00 0.00 H new ATOM 163 N CYS A 11 -0.851 1.130 4.164 1.00 0.00 N ATOM 164 CA CYS A 11 -0.449 1.415 2.760 1.00 0.00 C ATOM 165 C CYS A 11 -0.363 2.928 2.547 1.00 0.00 C ATOM 166 O CYS A 11 -0.666 3.710 3.427 1.00 0.00 O ATOM 167 CB CYS A 11 -1.492 0.827 1.804 1.00 0.00 C ATOM 168 SG CYS A 11 -0.662 0.193 0.325 1.00 0.00 S ATOM 0 H CYS A 11 -1.718 1.574 4.466 1.00 0.00 H new ATOM 0 HA CYS A 11 0.524 0.965 2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.043 0.026 2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.219 1.590 1.527 1.00 0.00 H new ATOM 173 N VAL A 12 0.048 3.348 1.380 1.00 0.00 N ATOM 174 CA VAL A 12 0.155 4.807 1.102 1.00 0.00 C ATOM 175 C VAL A 12 -0.478 5.108 -0.260 1.00 0.00 C ATOM 176 O VAL A 12 -0.766 4.215 -1.030 1.00 0.00 O ATOM 177 CB VAL A 12 1.629 5.232 1.084 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.029 5.756 2.464 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.509 4.034 0.722 1.00 0.00 C ATOM 0 H VAL A 12 0.315 2.740 0.606 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.365 5.361 1.883 1.00 0.00 H new ATOM 0 HB VAL A 12 1.765 6.018 0.342 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.076 6.057 2.449 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.408 6.614 2.721 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.888 4.970 3.206 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.555 4.341 0.711 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.371 3.245 1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.229 3.662 -0.264 1.00 0.00 H new ATOM 189 N VAL A 13 -0.700 6.359 -0.563 1.00 0.00 N ATOM 190 CA VAL A 13 -1.316 6.706 -1.875 1.00 0.00 C ATOM 191 C VAL A 13 -0.614 7.930 -2.468 1.00 0.00 C ATOM 192 O VAL A 13 -1.029 8.464 -3.478 1.00 0.00 O ATOM 193 CB VAL A 13 -2.801 7.015 -1.672 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.514 5.773 -1.138 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.949 8.159 -0.663 1.00 0.00 C ATOM 0 H VAL A 13 -0.482 7.153 0.039 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.208 5.865 -2.560 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.244 7.307 -2.624 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.572 5.994 -0.994 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.408 4.957 -1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.071 5.481 -0.186 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.006 8.381 -0.517 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.505 7.865 0.288 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.441 9.046 -1.042 1.00 0.00 H new ATOM 205 N ARG A 14 0.445 8.378 -1.853 1.00 0.00 N ATOM 206 CA ARG A 14 1.169 9.566 -2.386 1.00 0.00 C ATOM 207 C ARG A 14 2.628 9.194 -2.656 1.00 0.00 C ATOM 208 O ARG A 14 3.524 9.999 -2.501 1.00 0.00 O ATOM 209 CB ARG A 14 1.110 10.701 -1.362 1.00 0.00 C ATOM 210 CG ARG A 14 1.391 12.036 -2.059 1.00 0.00 C ATOM 211 CD ARG A 14 0.167 12.944 -1.930 1.00 0.00 C ATOM 212 NE ARG A 14 -0.381 12.849 -0.547 1.00 0.00 N ATOM 213 CZ ARG A 14 0.060 13.649 0.387 1.00 0.00 C ATOM 214 NH1 ARG A 14 1.328 13.658 0.691 1.00 0.00 N ATOM 215 NH2 ARG A 14 -0.769 14.437 1.014 1.00 0.00 N ATOM 0 H ARG A 14 0.840 7.973 -1.004 1.00 0.00 H new ATOM 0 HA ARG A 14 0.700 9.892 -3.315 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.129 10.726 -0.888 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.842 10.530 -0.572 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.262 12.516 -1.613 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.624 11.868 -3.111 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.441 13.975 -2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.593 12.652 -2.654 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.100 12.159 -0.330 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.975 13.041 0.200 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.673 14.282 1.420 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.761 14.428 0.775 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.426 15.062 1.743 1.00 0.00 H new ATOM 229 N SER A 15 2.876 7.976 -3.061 1.00 0.00 N ATOM 230 CA SER A 15 4.277 7.557 -3.338 1.00 0.00 C ATOM 231 C SER A 15 4.571 7.708 -4.831 1.00 0.00 C ATOM 232 O SER A 15 4.920 6.759 -5.505 1.00 0.00 O ATOM 233 CB SER A 15 4.461 6.093 -2.931 1.00 0.00 C ATOM 234 OG SER A 15 3.559 5.781 -1.877 1.00 0.00 O ATOM 0 H SER A 15 2.169 7.256 -3.211 1.00 0.00 H new ATOM 0 HA SER A 15 4.962 8.184 -2.767 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.280 5.441 -3.785 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.488 5.919 -2.610 1.00 0.00 H new ATOM 0 HG SER A 15 3.673 4.844 -1.615 1.00 0.00 H new ATOM 240 N TYR A 16 4.437 8.895 -5.355 1.00 0.00 N ATOM 241 CA TYR A 16 4.714 9.104 -6.806 1.00 0.00 C ATOM 242 C TYR A 16 6.087 9.759 -6.970 1.00 0.00 C ATOM 243 O TYR A 16 6.196 10.923 -7.296 1.00 0.00 O ATOM 244 CB TYR A 16 3.634 10.009 -7.404 1.00 0.00 C ATOM 245 CG TYR A 16 2.312 9.280 -7.402 1.00 0.00 C ATOM 246 CD1 TYR A 16 2.157 8.109 -8.154 1.00 0.00 C ATOM 247 CD2 TYR A 16 1.242 9.775 -6.649 1.00 0.00 C ATOM 248 CE1 TYR A 16 0.930 7.433 -8.150 1.00 0.00 C ATOM 249 CE2 TYR A 16 0.016 9.100 -6.646 1.00 0.00 C ATOM 250 CZ TYR A 16 -0.139 7.927 -7.397 1.00 0.00 C ATOM 251 OH TYR A 16 -1.348 7.261 -7.393 1.00 0.00 O ATOM 0 H TYR A 16 4.148 9.729 -4.843 1.00 0.00 H new ATOM 0 HA TYR A 16 4.707 8.145 -7.324 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.555 10.930 -6.826 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.904 10.293 -8.421 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.983 7.727 -8.736 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.362 10.679 -6.070 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.810 6.529 -8.729 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.810 9.483 -6.065 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.982 7.738 -6.818 1.00 0.00 H new ATOM 261 N GLY A 17 7.135 9.014 -6.745 1.00 0.00 N ATOM 262 CA GLY A 17 8.505 9.585 -6.884 1.00 0.00 C ATOM 263 C GLY A 17 9.345 9.192 -5.669 1.00 0.00 C ATOM 264 O GLY A 17 10.452 8.709 -5.797 1.00 0.00 O ATOM 0 H GLY A 17 7.101 8.032 -6.470 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.973 9.218 -7.797 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.452 10.671 -6.967 1.00 0.00 H new ATOM 268 N LEU A 18 8.827 9.391 -4.488 1.00 0.00 N ATOM 269 CA LEU A 18 9.595 9.024 -3.265 1.00 0.00 C ATOM 270 C LEU A 18 9.833 7.510 -3.248 1.00 0.00 C ATOM 271 O LEU A 18 9.131 6.767 -3.907 1.00 0.00 O ATOM 272 CB LEU A 18 8.799 9.427 -2.021 1.00 0.00 C ATOM 273 CG LEU A 18 9.387 10.711 -1.434 1.00 0.00 C ATOM 274 CD1 LEU A 18 8.516 11.902 -1.833 1.00 0.00 C ATOM 275 CD2 LEU A 18 9.429 10.600 0.094 1.00 0.00 C ATOM 0 H LEU A 18 7.905 9.792 -4.317 1.00 0.00 H new ATOM 0 HA LEU A 18 10.553 9.544 -3.268 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.751 9.579 -2.280 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.831 8.628 -1.281 1.00 0.00 H new ATOM 0 HG LEU A 18 10.397 10.856 -1.818 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.936 12.816 -1.414 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.484 11.982 -2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.506 11.758 -1.450 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.848 11.515 0.514 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.419 10.455 0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.050 9.751 0.380 1.00 0.00 H new ATOM 287 N PRO A 19 10.820 7.101 -2.495 1.00 0.00 N ATOM 288 CA PRO A 19 11.186 5.679 -2.368 1.00 0.00 C ATOM 289 C PRO A 19 10.216 4.958 -1.426 1.00 0.00 C ATOM 290 O PRO A 19 10.199 5.197 -0.236 1.00 0.00 O ATOM 291 CB PRO A 19 12.594 5.723 -1.769 1.00 0.00 C ATOM 292 CG PRO A 19 12.728 7.099 -1.071 1.00 0.00 C ATOM 293 CD PRO A 19 11.663 8.017 -1.699 1.00 0.00 C ATOM 0 HA PRO A 19 11.146 5.141 -3.315 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.739 4.910 -1.057 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.350 5.606 -2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.573 7.005 0.004 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.727 7.510 -1.214 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.080 8.532 -0.935 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.118 8.785 -2.325 1.00 0.00 H new ATOM 301 N THR A 20 9.411 4.079 -1.953 1.00 0.00 N ATOM 302 CA THR A 20 8.443 3.344 -1.089 1.00 0.00 C ATOM 303 C THR A 20 8.054 2.030 -1.767 1.00 0.00 C ATOM 304 O THR A 20 7.660 2.006 -2.917 1.00 0.00 O ATOM 305 CB THR A 20 7.192 4.201 -0.881 1.00 0.00 C ATOM 306 OG1 THR A 20 7.570 5.566 -0.762 1.00 0.00 O ATOM 307 CG2 THR A 20 6.475 3.756 0.393 1.00 0.00 C ATOM 0 H THR A 20 9.380 3.837 -2.943 1.00 0.00 H new ATOM 0 HA THR A 20 8.903 3.134 -0.124 1.00 0.00 H new ATOM 0 HB THR A 20 6.523 4.082 -1.733 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.770 6.117 -0.630 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.584 4.366 0.541 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.186 2.709 0.301 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.142 3.875 1.247 1.00 0.00 H new ATOM 315 N ILE A 21 8.157 0.933 -1.065 1.00 0.00 N ATOM 316 CA ILE A 21 7.790 -0.376 -1.674 1.00 0.00 C ATOM 317 C ILE A 21 6.281 -0.603 -1.529 1.00 0.00 C ATOM 318 O ILE A 21 5.779 -0.687 -0.425 1.00 0.00 O ATOM 319 CB ILE A 21 8.541 -1.499 -0.955 1.00 0.00 C ATOM 320 CG1 ILE A 21 10.047 -1.297 -1.128 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.138 -2.847 -1.555 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.407 -1.389 -2.611 1.00 0.00 C ATOM 0 H ILE A 21 8.479 0.888 -0.098 1.00 0.00 H new ATOM 0 HA ILE A 21 8.058 -0.373 -2.730 1.00 0.00 H new ATOM 0 HB ILE A 21 8.290 -1.482 0.106 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.342 -0.326 -0.731 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.593 -2.052 -0.563 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.673 -3.647 -1.043 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.065 -2.993 -1.434 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.389 -2.863 -2.616 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.480 -1.245 -2.734 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.126 -2.370 -2.993 1.00 0.00 H new ATOM 0 HD13 ILE A 21 9.871 -0.617 -3.164 1.00 0.00 H new ATOM 334 N PRO A 22 5.597 -0.699 -2.643 1.00 0.00 N ATOM 335 CA PRO A 22 4.140 -0.921 -2.655 1.00 0.00 C ATOM 336 C PRO A 22 3.828 -2.391 -2.355 1.00 0.00 C ATOM 337 O PRO A 22 4.716 -3.189 -2.133 1.00 0.00 O ATOM 338 CB PRO A 22 3.731 -0.555 -4.085 1.00 0.00 C ATOM 339 CG PRO A 22 5.006 -0.692 -4.951 1.00 0.00 C ATOM 340 CD PRO A 22 6.204 -0.598 -3.986 1.00 0.00 C ATOM 0 HA PRO A 22 3.608 -0.336 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.943 -1.217 -4.445 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.339 0.461 -4.129 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.012 -1.642 -5.485 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.051 0.096 -5.703 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.920 -1.401 -4.161 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.742 0.342 -4.110 1.00 0.00 H new ATOM 348 N CYS A 23 2.576 -2.753 -2.345 1.00 0.00 N ATOM 349 CA CYS A 23 2.215 -4.170 -2.060 1.00 0.00 C ATOM 350 C CYS A 23 2.615 -5.044 -3.250 1.00 0.00 C ATOM 351 O CYS A 23 2.734 -4.577 -4.364 1.00 0.00 O ATOM 352 CB CYS A 23 0.708 -4.274 -1.827 1.00 0.00 C ATOM 353 SG CYS A 23 0.330 -3.832 -0.112 1.00 0.00 S ATOM 0 H CYS A 23 1.788 -2.130 -2.522 1.00 0.00 H new ATOM 0 HA CYS A 23 2.741 -4.510 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.177 -3.611 -2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.366 -5.288 -2.036 1.00 0.00 H new ATOM 358 N CYS A 24 2.831 -6.311 -3.021 1.00 0.00 N ATOM 359 CA CYS A 24 3.229 -7.212 -4.140 1.00 0.00 C ATOM 360 C CYS A 24 2.371 -6.916 -5.371 1.00 0.00 C ATOM 361 O CYS A 24 1.316 -6.322 -5.276 1.00 0.00 O ATOM 362 CB CYS A 24 3.026 -8.669 -3.717 1.00 0.00 C ATOM 363 SG CYS A 24 4.478 -9.241 -2.803 1.00 0.00 S ATOM 0 H CYS A 24 2.749 -6.760 -2.109 1.00 0.00 H new ATOM 0 HA CYS A 24 4.278 -7.044 -4.383 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.134 -8.758 -3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.866 -9.295 -4.595 1.00 0.00 H new ATOM 368 N ARG A 25 2.815 -7.331 -6.525 1.00 0.00 N ATOM 369 CA ARG A 25 2.027 -7.078 -7.765 1.00 0.00 C ATOM 370 C ARG A 25 0.680 -7.797 -7.667 1.00 0.00 C ATOM 371 O ARG A 25 0.580 -8.874 -7.113 1.00 0.00 O ATOM 372 CB ARG A 25 2.799 -7.605 -8.976 1.00 0.00 C ATOM 373 CG ARG A 25 1.988 -7.356 -10.247 1.00 0.00 C ATOM 374 CD ARG A 25 2.514 -6.103 -10.950 1.00 0.00 C ATOM 375 NE ARG A 25 3.139 -6.489 -12.247 1.00 0.00 N ATOM 376 CZ ARG A 25 4.329 -6.049 -12.554 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.692 -4.848 -12.202 1.00 0.00 N ATOM 378 NH2 ARG A 25 5.156 -6.814 -13.213 1.00 0.00 N ATOM 0 H ARG A 25 3.691 -7.835 -6.664 1.00 0.00 H new ATOM 0 HA ARG A 25 1.861 -6.007 -7.878 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.767 -7.109 -9.047 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.995 -8.671 -8.860 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.061 -8.217 -10.912 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.934 -7.232 -10.000 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.699 -5.400 -11.121 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.244 -5.597 -10.318 1.00 0.00 H new ATOM 0 HE ARG A 25 2.637 -7.097 -12.894 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.046 -4.251 -11.686 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.622 -4.505 -12.442 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.872 -7.754 -13.488 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.086 -6.471 -13.454 1.00 0.00 H new ATOM 392 N GLY A 26 -0.356 -7.212 -8.203 1.00 0.00 N ATOM 393 CA GLY A 26 -1.695 -7.865 -8.142 1.00 0.00 C ATOM 394 C GLY A 26 -2.487 -7.305 -6.959 1.00 0.00 C ATOM 395 O GLY A 26 -3.688 -7.472 -6.870 1.00 0.00 O ATOM 0 H GLY A 26 -0.334 -6.311 -8.680 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.238 -7.691 -9.071 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.580 -8.944 -8.037 1.00 0.00 H new ATOM 399 N LEU A 27 -1.827 -6.644 -6.049 1.00 0.00 N ATOM 400 CA LEU A 27 -2.545 -6.076 -4.871 1.00 0.00 C ATOM 401 C LEU A 27 -2.672 -4.561 -5.030 1.00 0.00 C ATOM 402 O LEU A 27 -2.126 -3.973 -5.942 1.00 0.00 O ATOM 403 CB LEU A 27 -1.760 -6.392 -3.597 1.00 0.00 C ATOM 404 CG LEU A 27 -1.927 -7.871 -3.247 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.916 -8.261 -2.168 1.00 0.00 C ATOM 406 CD2 LEU A 27 -3.346 -8.114 -2.730 1.00 0.00 C ATOM 0 H LEU A 27 -0.822 -6.472 -6.069 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.540 -6.517 -4.805 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.705 -6.158 -3.740 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.115 -5.771 -2.775 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.755 -8.476 -4.137 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.037 -9.316 -1.920 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.095 -8.089 -2.537 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.084 -7.657 -1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -3.467 -9.168 -2.480 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.518 -7.508 -1.840 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.066 -7.839 -3.501 1.00 0.00 H new ATOM 418 N THR A 28 -3.395 -3.922 -4.150 1.00 0.00 N ATOM 419 CA THR A 28 -3.559 -2.444 -4.250 1.00 0.00 C ATOM 420 C THR A 28 -3.971 -1.887 -2.888 1.00 0.00 C ATOM 421 O THR A 28 -4.023 -2.598 -1.903 1.00 0.00 O ATOM 422 CB THR A 28 -4.639 -2.118 -5.283 1.00 0.00 C ATOM 423 OG1 THR A 28 -4.836 -3.240 -6.130 1.00 0.00 O ATOM 424 CG2 THR A 28 -4.199 -0.917 -6.123 1.00 0.00 C ATOM 0 H THR A 28 -3.879 -4.360 -3.366 1.00 0.00 H new ATOM 0 HA THR A 28 -2.616 -1.993 -4.558 1.00 0.00 H new ATOM 0 HB THR A 28 -5.571 -1.880 -4.770 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.529 -3.033 -6.791 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.969 -0.686 -6.859 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.047 -0.055 -5.474 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.267 -1.154 -6.636 1.00 0.00 H new ATOM 432 N CYS A 29 -4.262 -0.616 -2.817 1.00 0.00 N ATOM 433 CA CYS A 29 -4.668 -0.017 -1.514 1.00 0.00 C ATOM 434 C CYS A 29 -5.690 1.096 -1.758 1.00 0.00 C ATOM 435 O CYS A 29 -5.872 1.552 -2.869 1.00 0.00 O ATOM 436 CB CYS A 29 -3.437 0.568 -0.821 1.00 0.00 C ATOM 437 SG CYS A 29 -2.140 -0.691 -0.730 1.00 0.00 S ATOM 0 H CYS A 29 -4.236 0.032 -3.604 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.113 -0.786 -0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.076 1.438 -1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.698 0.909 0.181 1.00 0.00 H new ATOM 442 N ARG A 30 -6.360 1.536 -0.727 1.00 0.00 N ATOM 443 CA ARG A 30 -7.368 2.621 -0.902 1.00 0.00 C ATOM 444 C ARG A 30 -7.160 3.686 0.176 1.00 0.00 C ATOM 445 O ARG A 30 -6.814 3.385 1.301 1.00 0.00 O ATOM 446 CB ARG A 30 -8.775 2.034 -0.778 1.00 0.00 C ATOM 447 CG ARG A 30 -9.676 2.638 -1.857 1.00 0.00 C ATOM 448 CD ARG A 30 -10.300 3.934 -1.337 1.00 0.00 C ATOM 449 NE ARG A 30 -11.573 3.624 -0.628 1.00 0.00 N ATOM 450 CZ ARG A 30 -12.473 2.873 -1.203 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.978 3.225 -2.354 1.00 0.00 N ATOM 452 NH2 ARG A 30 -12.871 1.772 -0.625 1.00 0.00 N ATOM 0 H ARG A 30 -6.253 1.192 0.227 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.250 3.073 -1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.739 0.950 -0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.183 2.244 0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.097 2.837 -2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.458 1.930 -2.130 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.608 4.437 -0.661 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.490 4.617 -2.165 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.741 3.998 0.306 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.669 4.087 -2.804 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.681 2.638 -2.803 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.479 1.498 0.276 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.574 1.185 -1.074 1.00 0.00 H new ATOM 466 N SER A 31 -7.368 4.930 -0.157 1.00 0.00 N ATOM 467 CA SER A 31 -7.181 6.014 0.851 1.00 0.00 C ATOM 468 C SER A 31 -8.488 6.237 1.612 1.00 0.00 C ATOM 469 O SER A 31 -9.560 6.238 1.038 1.00 0.00 O ATOM 470 CB SER A 31 -6.780 7.306 0.140 1.00 0.00 C ATOM 471 OG SER A 31 -7.658 7.532 -0.955 1.00 0.00 O ATOM 0 H SER A 31 -7.659 5.244 -1.083 1.00 0.00 H new ATOM 0 HA SER A 31 -6.398 5.725 1.552 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.823 8.145 0.834 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.751 7.236 -0.213 1.00 0.00 H new ATOM 0 HG SER A 31 -8.562 7.240 -0.715 1.00 0.00 H new ATOM 477 N TYR A 32 -8.411 6.437 2.900 1.00 0.00 N ATOM 478 CA TYR A 32 -9.650 6.668 3.693 1.00 0.00 C ATOM 479 C TYR A 32 -10.522 7.695 2.970 1.00 0.00 C ATOM 480 O TYR A 32 -11.578 7.382 2.458 1.00 0.00 O ATOM 481 CB TYR A 32 -9.282 7.200 5.079 1.00 0.00 C ATOM 482 CG TYR A 32 -8.602 6.113 5.878 1.00 0.00 C ATOM 483 CD1 TYR A 32 -9.230 4.873 6.046 1.00 0.00 C ATOM 484 CD2 TYR A 32 -7.346 6.345 6.448 1.00 0.00 C ATOM 485 CE1 TYR A 32 -8.600 3.866 6.789 1.00 0.00 C ATOM 486 CE2 TYR A 32 -6.717 5.338 7.189 1.00 0.00 C ATOM 487 CZ TYR A 32 -7.342 4.099 7.358 1.00 0.00 C ATOM 488 OH TYR A 32 -6.722 3.107 8.089 1.00 0.00 O ATOM 0 H TYR A 32 -7.543 6.450 3.436 1.00 0.00 H new ATOM 0 HA TYR A 32 -10.195 5.730 3.801 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.622 8.062 4.985 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.178 7.540 5.598 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -10.199 4.693 5.604 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.862 7.301 6.316 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.085 2.910 6.923 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.748 5.518 7.631 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.856 3.432 8.413 1.00 0.00 H new ATOM 498 N PHE A 33 -10.084 8.922 2.923 1.00 0.00 N ATOM 499 CA PHE A 33 -10.876 9.976 2.232 1.00 0.00 C ATOM 500 C PHE A 33 -10.348 11.356 2.636 1.00 0.00 C ATOM 501 O PHE A 33 -9.997 12.154 1.790 1.00 0.00 O ATOM 502 CB PHE A 33 -12.351 9.850 2.618 1.00 0.00 C ATOM 503 CG PHE A 33 -13.166 9.486 1.401 1.00 0.00 C ATOM 504 CD1 PHE A 33 -13.316 10.408 0.357 1.00 0.00 C ATOM 505 CD2 PHE A 33 -13.770 8.226 1.313 1.00 0.00 C ATOM 506 CE1 PHE A 33 -14.072 10.068 -0.773 1.00 0.00 C ATOM 507 CE2 PHE A 33 -14.524 7.888 0.184 1.00 0.00 C ATOM 508 CZ PHE A 33 -14.675 8.808 -0.860 1.00 0.00 C ATOM 0 H PHE A 33 -9.207 9.241 3.336 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.780 9.854 1.153 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.471 9.089 3.389 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -12.708 10.790 3.039 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.850 11.380 0.423 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -13.654 7.514 2.117 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.189 10.779 -1.577 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.990 6.916 0.118 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.256 8.546 -1.732 1.00 0.00 H new ATOM 518 N PRO A 34 -10.294 11.594 3.925 1.00 0.00 N ATOM 519 CA PRO A 34 -9.799 12.869 4.474 1.00 0.00 C ATOM 520 C PRO A 34 -8.268 12.885 4.479 1.00 0.00 C ATOM 521 O PRO A 34 -7.634 12.093 5.150 1.00 0.00 O ATOM 522 CB PRO A 34 -10.342 12.876 5.905 1.00 0.00 C ATOM 523 CG PRO A 34 -10.613 11.398 6.277 1.00 0.00 C ATOM 524 CD PRO A 34 -10.723 10.620 4.952 1.00 0.00 C ATOM 0 HA PRO A 34 -10.115 13.737 3.896 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.623 13.324 6.591 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.256 13.467 5.971 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.807 11.000 6.893 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.532 11.307 6.856 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.085 9.736 4.954 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.742 10.277 4.775 1.00 0.00 H new ATOM 532 N GLY A 35 -7.666 13.775 3.738 1.00 0.00 N ATOM 533 CA GLY A 35 -6.179 13.831 3.707 1.00 0.00 C ATOM 534 C GLY A 35 -5.632 12.560 3.050 1.00 0.00 C ATOM 535 O GLY A 35 -4.887 11.813 3.649 1.00 0.00 O ATOM 0 H GLY A 35 -8.140 14.464 3.154 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.849 14.710 3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.787 13.927 4.720 1.00 0.00 H new ATOM 539 N SER A 36 -6.003 12.313 1.824 1.00 0.00 N ATOM 540 CA SER A 36 -5.509 11.092 1.127 1.00 0.00 C ATOM 541 C SER A 36 -3.993 10.972 1.305 1.00 0.00 C ATOM 542 O SER A 36 -3.226 11.655 0.654 1.00 0.00 O ATOM 543 CB SER A 36 -5.839 11.186 -0.362 1.00 0.00 C ATOM 544 OG SER A 36 -5.466 12.468 -0.846 1.00 0.00 O ATOM 0 H SER A 36 -6.627 12.904 1.275 1.00 0.00 H new ATOM 0 HA SER A 36 -5.993 10.214 1.554 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.310 10.409 -0.913 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.905 11.021 -0.521 1.00 0.00 H new ATOM 0 HG SER A 36 -4.573 12.697 -0.512 1.00 0.00 H new ATOM 550 N THR A 37 -3.554 10.105 2.178 1.00 0.00 N ATOM 551 CA THR A 37 -2.089 9.940 2.394 1.00 0.00 C ATOM 552 C THR A 37 -1.794 8.489 2.776 1.00 0.00 C ATOM 553 O THR A 37 -0.958 7.836 2.187 1.00 0.00 O ATOM 554 CB THR A 37 -1.628 10.869 3.518 1.00 0.00 C ATOM 555 OG1 THR A 37 -2.119 12.180 3.277 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.098 10.898 3.564 1.00 0.00 C ATOM 0 H THR A 37 -4.147 9.504 2.750 1.00 0.00 H new ATOM 0 HA THR A 37 -1.555 10.192 1.477 1.00 0.00 H new ATOM 0 HB THR A 37 -2.012 10.505 4.471 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.073 12.218 3.499 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.229 11.560 4.365 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.280 9.892 3.748 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.288 11.262 2.612 1.00 0.00 H new ATOM 564 N TYR A 38 -2.477 7.984 3.763 1.00 0.00 N ATOM 565 CA TYR A 38 -2.244 6.577 4.193 1.00 0.00 C ATOM 566 C TYR A 38 -3.578 5.828 4.235 1.00 0.00 C ATOM 567 O TYR A 38 -4.593 6.372 4.618 1.00 0.00 O ATOM 568 CB TYR A 38 -1.609 6.567 5.585 1.00 0.00 C ATOM 569 CG TYR A 38 -0.158 6.159 5.478 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.818 7.117 5.188 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.208 4.823 5.672 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.163 6.739 5.088 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.553 4.444 5.575 1.00 0.00 C ATOM 574 CZ TYR A 38 2.531 5.403 5.283 1.00 0.00 C ATOM 575 OH TYR A 38 3.855 5.030 5.189 1.00 0.00 O ATOM 0 H TYR A 38 -3.189 8.486 4.293 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.575 6.087 3.485 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.687 7.555 6.038 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.145 5.875 6.235 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.535 8.149 5.041 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.546 4.084 5.897 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.916 7.479 4.860 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.836 3.413 5.725 1.00 0.00 H new ATOM 0 HH TYR A 38 3.936 4.067 5.353 1.00 0.00 H new ATOM 585 N GLY A 39 -3.584 4.583 3.843 1.00 0.00 N ATOM 586 CA GLY A 39 -4.850 3.800 3.864 1.00 0.00 C ATOM 587 C GLY A 39 -4.553 2.359 4.280 1.00 0.00 C ATOM 588 O GLY A 39 -3.738 2.110 5.146 1.00 0.00 O ATOM 0 H GLY A 39 -2.765 4.075 3.509 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.558 4.252 4.559 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.316 3.816 2.879 1.00 0.00 H new ATOM 592 N ARG A 40 -5.202 1.407 3.669 1.00 0.00 N ATOM 593 CA ARG A 40 -4.949 -0.016 4.029 1.00 0.00 C ATOM 594 C ARG A 40 -4.704 -0.824 2.754 1.00 0.00 C ATOM 595 O ARG A 40 -5.295 -0.568 1.724 1.00 0.00 O ATOM 596 CB ARG A 40 -6.160 -0.580 4.772 1.00 0.00 C ATOM 597 CG ARG A 40 -5.761 -0.922 6.209 1.00 0.00 C ATOM 598 CD ARG A 40 -7.013 -1.236 7.030 1.00 0.00 C ATOM 599 NE ARG A 40 -6.617 -1.850 8.326 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.154 -2.977 8.704 1.00 0.00 C ATOM 601 NH1 ARG A 40 -8.447 -3.136 8.642 1.00 0.00 N ATOM 602 NH2 ARG A 40 -6.396 -3.946 9.142 1.00 0.00 N ATOM 0 H ARG A 40 -5.896 1.553 2.936 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.072 -0.079 4.673 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.972 0.147 4.772 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.530 -1.471 4.264 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.086 -1.778 6.215 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.221 -0.087 6.656 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.583 -0.324 7.207 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.662 -1.915 6.477 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.926 -1.390 8.919 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.038 -2.379 8.298 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.867 -4.017 8.937 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.385 -3.821 9.188 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.815 -4.828 9.438 1.00 0.00 H new ATOM 616 N CYS A 41 -3.832 -1.794 2.811 1.00 0.00 N ATOM 617 CA CYS A 41 -3.549 -2.609 1.597 1.00 0.00 C ATOM 618 C CYS A 41 -4.286 -3.944 1.687 1.00 0.00 C ATOM 619 O CYS A 41 -4.349 -4.567 2.729 1.00 0.00 O ATOM 620 CB CYS A 41 -2.045 -2.869 1.497 1.00 0.00 C ATOM 621 SG CYS A 41 -1.685 -3.739 -0.050 1.00 0.00 S ATOM 0 H CYS A 41 -3.305 -2.056 3.644 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.888 -2.067 0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.499 -1.926 1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.710 -3.463 2.347 1.00 0.00 H new ATOM 626 N GLN A 42 -4.840 -4.394 0.595 1.00 0.00 N ATOM 627 CA GLN A 42 -5.569 -5.692 0.602 1.00 0.00 C ATOM 628 C GLN A 42 -5.678 -6.209 -0.833 1.00 0.00 C ATOM 629 O GLN A 42 -4.958 -5.777 -1.711 1.00 0.00 O ATOM 630 CB GLN A 42 -6.970 -5.491 1.183 1.00 0.00 C ATOM 631 CG GLN A 42 -7.129 -6.350 2.441 1.00 0.00 C ATOM 632 CD GLN A 42 -8.006 -5.613 3.454 1.00 0.00 C ATOM 633 OE1 GLN A 42 -7.540 -4.730 4.148 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.263 -5.940 3.570 1.00 0.00 N ATOM 0 H GLN A 42 -4.819 -3.916 -0.306 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.029 -6.414 1.214 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.128 -4.440 1.425 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.724 -5.765 0.445 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.579 -7.309 2.185 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.152 -6.562 2.876 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.653 -6.681 2.987 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -9.856 -5.455 4.243 1.00 0.00 H new ATOM 643 N ARG A 43 -6.571 -7.125 -1.083 1.00 0.00 N ATOM 644 CA ARG A 43 -6.717 -7.656 -2.468 1.00 0.00 C ATOM 645 C ARG A 43 -7.937 -7.017 -3.129 1.00 0.00 C ATOM 646 O ARG A 43 -8.864 -7.693 -3.532 1.00 0.00 O ATOM 647 CB ARG A 43 -6.891 -9.174 -2.419 1.00 0.00 C ATOM 648 CG ARG A 43 -6.038 -9.818 -3.512 1.00 0.00 C ATOM 649 CD ARG A 43 -6.603 -11.196 -3.856 1.00 0.00 C ATOM 650 NE ARG A 43 -6.879 -11.945 -2.598 1.00 0.00 N ATOM 651 CZ ARG A 43 -7.453 -13.115 -2.650 1.00 0.00 C ATOM 652 NH1 ARG A 43 -7.476 -13.780 -3.774 1.00 0.00 N ATOM 653 NH2 ARG A 43 -8.004 -13.620 -1.580 1.00 0.00 N ATOM 0 H ARG A 43 -7.204 -7.528 -0.392 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.825 -7.417 -3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.596 -9.554 -1.441 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -7.940 -9.436 -2.559 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.028 -9.186 -4.400 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.006 -9.911 -3.175 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -7.518 -11.091 -4.438 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.894 -11.748 -4.473 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.619 -11.543 -1.697 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.045 -13.384 -4.610 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.925 -14.695 -3.816 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.986 -13.100 -0.703 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.453 -14.535 -1.621 1.00 0.00 H new ATOM 667 N TYR A 44 -7.945 -5.717 -3.245 1.00 0.00 N ATOM 668 CA TYR A 44 -9.104 -5.028 -3.880 1.00 0.00 C ATOM 669 C TYR A 44 -9.238 -5.486 -5.333 1.00 0.00 C ATOM 670 O TYR A 44 -10.348 -5.477 -5.836 1.00 0.00 O ATOM 671 CB TYR A 44 -8.874 -3.516 -3.842 1.00 0.00 C ATOM 672 CG TYR A 44 -10.146 -2.799 -4.227 1.00 0.00 C ATOM 673 CD1 TYR A 44 -11.250 -2.823 -3.367 1.00 0.00 C ATOM 674 CD2 TYR A 44 -10.219 -2.112 -5.443 1.00 0.00 C ATOM 675 CE1 TYR A 44 -12.428 -2.157 -3.725 1.00 0.00 C ATOM 676 CE2 TYR A 44 -11.397 -1.445 -5.802 1.00 0.00 C ATOM 677 CZ TYR A 44 -12.502 -1.470 -4.943 1.00 0.00 C ATOM 678 OH TYR A 44 -13.664 -0.813 -5.295 1.00 0.00 O ATOM 679 OXT TYR A 44 -8.227 -5.842 -5.920 1.00 0.00 O ATOM 0 H TYR A 44 -7.197 -5.101 -2.927 1.00 0.00 H new ATOM 0 HA TYR A 44 -10.017 -5.274 -3.338 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -8.561 -3.211 -2.844 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.070 -3.243 -4.526 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -11.193 -3.355 -2.429 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -9.366 -2.096 -6.106 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -13.280 -2.173 -3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -11.453 -0.912 -6.740 1.00 0.00 H new ATOM 0 HH TYR A 44 -13.547 -0.387 -6.170 1.00 0.00 H new