USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 315 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 THR N :NH3+ 143:sc= 0.0356 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 149:sc= 1.13 USER MOD Single : A 2 THR OG1 : rot 29:sc= 0.774 USER MOD Single : A 6 SER OG : rot 180:sc= 0.26 USER MOD Single : A 11 SER OG : rot 75:sc= 1.03 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 14 ASN : amide:sc= 1.17 K(o=1.2,f=-0.26) USER MOD Single : A 21 THR OG1 : rot 144:sc= 1.3 USER MOD Single : A 28 THR OG1 : rot 78:sc= 1.23 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 111:sc= 1.23 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.0256 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.48 F(o=-1.7,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.278 -2.813 8.354 1.00 0.00 N ATOM 2 CA THR A 1 -1.857 -3.858 7.398 1.00 0.00 C ATOM 3 C THR A 1 -2.082 -3.408 5.960 1.00 0.00 C ATOM 4 O THR A 1 -3.212 -3.380 5.471 1.00 0.00 O ATOM 5 CB THR A 1 -2.623 -5.173 7.634 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.570 -5.533 9.019 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.038 -6.300 6.794 1.00 0.00 C ATOM 0 H1 THR A 1 -2.710 -3.259 9.188 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.449 -2.258 8.648 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.971 -2.185 7.899 1.00 0.00 H new ATOM 0 HA THR A 1 -0.793 -4.028 7.562 1.00 0.00 H new ATOM 0 HB THR A 1 -3.660 -5.017 7.338 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.387 -6.017 9.263 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.596 -7.218 6.978 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.106 -6.040 5.738 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.993 -6.450 7.064 1.00 0.00 H new ATOM 17 N THR A 2 -1.003 -3.029 5.297 1.00 0.00 N ATOM 18 CA THR A 2 -1.046 -2.690 3.890 1.00 0.00 C ATOM 19 C THR A 2 -0.204 -3.689 3.105 1.00 0.00 C ATOM 20 O THR A 2 0.807 -4.184 3.606 1.00 0.00 O ATOM 21 CB THR A 2 -0.540 -1.250 3.644 1.00 0.00 C ATOM 22 OG1 THR A 2 -0.656 -0.911 2.258 1.00 0.00 O ATOM 23 CG2 THR A 2 0.907 -1.084 4.088 1.00 0.00 C ATOM 0 H THR A 2 -0.078 -2.949 5.719 1.00 0.00 H new ATOM 0 HA THR A 2 -2.081 -2.738 3.551 1.00 0.00 H new ATOM 0 HB THR A 2 -1.161 -0.579 4.237 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.397 -1.414 1.859 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.230 -0.060 3.900 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.988 -1.301 5.153 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.540 -1.772 3.529 1.00 0.00 H new ATOM 31 N CYS A 3 -0.631 -4.001 1.896 1.00 0.00 N ATOM 32 CA CYS A 3 0.032 -5.017 1.102 1.00 0.00 C ATOM 33 C CYS A 3 0.169 -4.546 -0.336 1.00 0.00 C ATOM 34 O CYS A 3 -0.829 -4.325 -1.022 1.00 0.00 O ATOM 35 CB CYS A 3 -0.771 -6.315 1.164 1.00 0.00 C ATOM 36 SG CYS A 3 -1.218 -6.812 2.868 1.00 0.00 S ATOM 0 H CYS A 3 -1.434 -3.565 1.443 1.00 0.00 H new ATOM 0 HA CYS A 3 1.030 -5.197 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.682 -6.199 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.193 -7.114 0.700 1.00 0.00 H new ATOM 41 N CYS A 4 1.402 -4.368 -0.784 1.00 0.00 N ATOM 42 CA CYS A 4 1.652 -3.872 -2.126 1.00 0.00 C ATOM 43 C CYS A 4 2.091 -5.000 -3.060 1.00 0.00 C ATOM 44 O CYS A 4 3.044 -5.728 -2.776 1.00 0.00 O ATOM 45 CB CYS A 4 2.703 -2.770 -2.090 1.00 0.00 C ATOM 46 SG CYS A 4 2.254 -1.321 -1.070 1.00 0.00 S ATOM 0 H CYS A 4 2.243 -4.559 -0.239 1.00 0.00 H new ATOM 0 HA CYS A 4 0.721 -3.460 -2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.636 -3.188 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.894 -2.435 -3.109 1.00 0.00 H new ATOM 51 N PRO A 5 1.381 -5.160 -4.185 1.00 0.00 N ATOM 52 CA PRO A 5 1.637 -6.223 -5.175 1.00 0.00 C ATOM 53 C PRO A 5 3.033 -6.209 -5.819 1.00 0.00 C ATOM 54 O PRO A 5 3.370 -7.138 -6.553 1.00 0.00 O ATOM 55 CB PRO A 5 0.571 -5.971 -6.252 1.00 0.00 C ATOM 56 CG PRO A 5 0.128 -4.566 -6.037 1.00 0.00 C ATOM 57 CD PRO A 5 0.214 -4.347 -4.561 1.00 0.00 C ATOM 0 HA PRO A 5 1.593 -7.196 -4.686 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.982 -6.106 -7.253 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.262 -6.667 -6.153 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.766 -3.866 -6.576 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.889 -4.415 -6.399 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.356 -3.295 -4.315 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.691 -4.675 -4.049 1.00 0.00 H new ATOM 65 N SER A 6 3.847 -5.186 -5.563 1.00 0.00 N ATOM 66 CA SER A 6 5.160 -5.113 -6.193 1.00 0.00 C ATOM 67 C SER A 6 6.074 -4.156 -5.447 1.00 0.00 C ATOM 68 O SER A 6 5.607 -3.317 -4.674 1.00 0.00 O ATOM 69 CB SER A 6 5.030 -4.661 -7.652 1.00 0.00 C ATOM 70 OG SER A 6 4.390 -3.398 -7.731 1.00 0.00 O ATOM 0 H SER A 6 3.625 -4.412 -4.937 1.00 0.00 H new ATOM 0 HA SER A 6 5.598 -6.111 -6.160 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.018 -4.603 -8.109 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.460 -5.399 -8.217 1.00 0.00 H new ATOM 0 HG SER A 6 4.318 -3.126 -8.670 1.00 0.00 H new ATOM 76 N ILE A 7 7.371 -4.284 -5.695 1.00 0.00 N ATOM 77 CA ILE A 7 8.365 -3.396 -5.113 1.00 0.00 C ATOM 78 C ILE A 7 8.210 -1.988 -5.684 1.00 0.00 C ATOM 79 O ILE A 7 8.395 -0.997 -4.984 1.00 0.00 O ATOM 80 CB ILE A 7 9.801 -3.911 -5.383 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.949 -5.357 -4.893 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.840 -3.013 -4.717 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.292 -5.978 -5.218 1.00 0.00 C ATOM 0 H ILE A 7 7.761 -5.004 -6.303 1.00 0.00 H new ATOM 0 HA ILE A 7 8.204 -3.372 -4.035 1.00 0.00 H new ATOM 0 HB ILE A 7 9.974 -3.886 -6.459 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.799 -5.382 -3.814 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.161 -5.964 -5.338 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.839 -3.398 -4.923 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.753 -2.001 -5.112 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.672 -2.998 -3.640 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.321 -7.000 -4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.437 -5.986 -6.298 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.085 -5.395 -4.750 1.00 0.00 H new ATOM 95 N VAL A 8 7.825 -1.914 -6.950 1.00 0.00 N ATOM 96 CA VAL A 8 7.675 -0.635 -7.625 1.00 0.00 C ATOM 97 C VAL A 8 6.483 0.131 -7.049 1.00 0.00 C ATOM 98 O VAL A 8 6.605 1.295 -6.655 1.00 0.00 O ATOM 99 CB VAL A 8 7.493 -0.828 -9.150 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.337 0.508 -9.854 1.00 0.00 C ATOM 101 CG2 VAL A 8 8.665 -1.604 -9.737 1.00 0.00 C ATOM 0 H VAL A 8 7.611 -2.725 -7.530 1.00 0.00 H new ATOM 0 HA VAL A 8 8.585 -0.058 -7.460 1.00 0.00 H new ATOM 0 HB VAL A 8 6.581 -1.404 -9.308 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.211 0.343 -10.924 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.462 1.026 -9.461 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.226 1.115 -9.683 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.518 -1.729 -10.810 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.590 -1.056 -9.559 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.727 -2.583 -9.263 1.00 0.00 H new ATOM 111 N ALA A 9 5.339 -0.545 -6.966 1.00 0.00 N ATOM 112 CA ALA A 9 4.123 0.066 -6.442 1.00 0.00 C ATOM 113 C ALA A 9 4.261 0.387 -4.961 1.00 0.00 C ATOM 114 O ALA A 9 3.697 1.366 -4.477 1.00 0.00 O ATOM 115 CB ALA A 9 2.924 -0.843 -6.671 1.00 0.00 C ATOM 0 H ALA A 9 5.230 -1.517 -7.256 1.00 0.00 H new ATOM 0 HA ALA A 9 3.964 1.001 -6.980 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.027 -0.369 -6.273 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.799 -1.018 -7.740 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.087 -1.794 -6.165 1.00 0.00 H new ATOM 121 N ARG A 10 5.017 -0.435 -4.242 1.00 0.00 N ATOM 122 CA ARG A 10 5.190 -0.234 -2.815 1.00 0.00 C ATOM 123 C ARG A 10 6.105 0.961 -2.549 1.00 0.00 C ATOM 124 O ARG A 10 5.966 1.648 -1.540 1.00 0.00 O ATOM 125 CB ARG A 10 5.720 -1.517 -2.163 1.00 0.00 C ATOM 126 CG ARG A 10 7.219 -1.729 -2.268 1.00 0.00 C ATOM 127 CD ARG A 10 7.906 -1.530 -0.933 1.00 0.00 C ATOM 128 NE ARG A 10 7.379 -2.433 0.094 1.00 0.00 N ATOM 129 CZ ARG A 10 7.827 -2.474 1.347 1.00 0.00 C ATOM 130 NH1 ARG A 10 8.817 -1.676 1.722 1.00 0.00 N ATOM 131 NH2 ARG A 10 7.298 -3.323 2.216 1.00 0.00 N ATOM 0 H ARG A 10 5.515 -1.240 -4.623 1.00 0.00 H new ATOM 0 HA ARG A 10 4.223 -0.008 -2.365 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.444 -1.509 -1.108 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.217 -2.370 -2.618 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.420 -2.736 -2.634 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.635 -1.035 -2.999 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.977 -1.697 -1.048 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.777 -0.497 -0.609 1.00 0.00 H new ATOM 0 HE ARG A 10 6.624 -3.068 -0.167 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.235 -1.031 1.051 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.161 -1.707 2.682 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.546 -3.947 1.926 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.643 -3.352 3.175 1.00 0.00 H new ATOM 145 N SER A 11 7.023 1.219 -3.469 1.00 0.00 N ATOM 146 CA SER A 11 7.876 2.397 -3.375 1.00 0.00 C ATOM 147 C SER A 11 7.042 3.656 -3.595 1.00 0.00 C ATOM 148 O SER A 11 7.038 4.564 -2.762 1.00 0.00 O ATOM 149 CB SER A 11 9.015 2.323 -4.395 1.00 0.00 C ATOM 150 OG SER A 11 9.872 1.231 -4.115 1.00 0.00 O ATOM 0 H SER A 11 7.197 0.633 -4.285 1.00 0.00 H new ATOM 0 HA SER A 11 8.317 2.433 -2.379 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.604 2.220 -5.399 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.585 3.252 -4.378 1.00 0.00 H new ATOM 0 HG SER A 11 9.437 0.396 -4.386 1.00 0.00 H new ATOM 156 N ASN A 12 6.310 3.677 -4.705 1.00 0.00 N ATOM 157 CA ASN A 12 5.427 4.794 -5.046 1.00 0.00 C ATOM 158 C ASN A 12 4.438 5.074 -3.922 1.00 0.00 C ATOM 159 O ASN A 12 4.140 6.229 -3.606 1.00 0.00 O ATOM 160 CB ASN A 12 4.666 4.483 -6.332 1.00 0.00 C ATOM 161 CG ASN A 12 5.563 4.477 -7.551 1.00 0.00 C ATOM 162 OD1 ASN A 12 6.571 5.181 -7.595 1.00 0.00 O ATOM 163 ND2 ASN A 12 5.203 3.682 -8.544 1.00 0.00 N ATOM 0 H ASN A 12 6.310 2.924 -5.393 1.00 0.00 H new ATOM 0 HA ASN A 12 6.044 5.681 -5.191 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.181 3.511 -6.237 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.876 5.221 -6.470 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.770 3.635 -9.391 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.358 3.116 -8.463 1.00 0.00 H new ATOM 170 N PHE A 13 3.934 4.000 -3.335 1.00 0.00 N ATOM 171 CA PHE A 13 3.043 4.081 -2.190 1.00 0.00 C ATOM 172 C PHE A 13 3.695 4.847 -1.039 1.00 0.00 C ATOM 173 O PHE A 13 3.219 5.914 -0.649 1.00 0.00 O ATOM 174 CB PHE A 13 2.668 2.664 -1.743 1.00 0.00 C ATOM 175 CG PHE A 13 1.897 2.607 -0.457 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.606 3.096 -0.384 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.471 2.069 0.682 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.101 3.050 0.801 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.771 2.021 1.871 1.00 0.00 C ATOM 180 CZ PHE A 13 0.482 2.513 1.930 1.00 0.00 C ATOM 0 H PHE A 13 4.132 3.047 -3.640 1.00 0.00 H new ATOM 0 HA PHE A 13 2.143 4.623 -2.480 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.078 2.192 -2.528 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.580 2.077 -1.633 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.145 3.519 -1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.478 1.682 0.640 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.109 3.434 0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.230 1.600 2.753 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.069 2.477 2.858 1.00 0.00 H new ATOM 190 N ASN A 14 4.795 4.305 -0.520 1.00 0.00 N ATOM 191 CA ASN A 14 5.474 4.882 0.646 1.00 0.00 C ATOM 192 C ASN A 14 5.933 6.315 0.396 1.00 0.00 C ATOM 193 O ASN A 14 5.835 7.161 1.287 1.00 0.00 O ATOM 194 CB ASN A 14 6.675 4.026 1.069 1.00 0.00 C ATOM 195 CG ASN A 14 6.272 2.774 1.824 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.160 2.786 3.050 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.061 1.687 1.101 1.00 0.00 N ATOM 0 H ASN A 14 5.239 3.464 -0.888 1.00 0.00 H new ATOM 0 HA ASN A 14 4.741 4.896 1.452 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.243 3.743 0.183 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.338 4.624 1.695 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.794 0.815 1.557 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.165 1.721 0.087 1.00 0.00 H new ATOM 204 N VAL A 15 6.421 6.589 -0.812 1.00 0.00 N ATOM 205 CA VAL A 15 6.917 7.920 -1.154 1.00 0.00 C ATOM 206 C VAL A 15 5.813 8.975 -1.033 1.00 0.00 C ATOM 207 O VAL A 15 6.059 10.088 -0.566 1.00 0.00 O ATOM 208 CB VAL A 15 7.526 7.954 -2.578 1.00 0.00 C ATOM 209 CG1 VAL A 15 7.890 9.374 -2.983 1.00 0.00 C ATOM 210 CG2 VAL A 15 8.757 7.065 -2.649 1.00 0.00 C ATOM 0 H VAL A 15 6.483 5.908 -1.569 1.00 0.00 H new ATOM 0 HA VAL A 15 7.704 8.157 -0.438 1.00 0.00 H new ATOM 0 HB VAL A 15 6.774 7.579 -3.273 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.315 9.368 -3.987 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.995 9.996 -2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.621 9.776 -2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.173 7.100 -3.656 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.502 7.418 -1.936 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.480 6.039 -2.406 1.00 0.00 H new ATOM 220 N CYS A 16 4.591 8.613 -1.409 1.00 0.00 N ATOM 221 CA CYS A 16 3.486 9.558 -1.386 1.00 0.00 C ATOM 222 C CYS A 16 3.089 9.892 0.047 1.00 0.00 C ATOM 223 O CYS A 16 2.867 11.050 0.383 1.00 0.00 O ATOM 224 CB CYS A 16 2.293 8.992 -2.162 1.00 0.00 C ATOM 225 SG CYS A 16 0.759 9.960 -1.992 1.00 0.00 S ATOM 0 H CYS A 16 4.344 7.677 -1.731 1.00 0.00 H new ATOM 0 HA CYS A 16 3.808 10.481 -1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.556 8.934 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.105 7.973 -1.823 1.00 0.00 H new ATOM 230 N ARG A 17 3.045 8.877 0.897 1.00 0.00 N ATOM 231 CA ARG A 17 2.632 9.039 2.286 1.00 0.00 C ATOM 232 C ARG A 17 3.818 9.322 3.200 1.00 0.00 C ATOM 233 O ARG A 17 3.742 9.131 4.413 1.00 0.00 O ATOM 234 CB ARG A 17 1.877 7.805 2.753 1.00 0.00 C ATOM 235 CG ARG A 17 2.378 6.522 2.144 1.00 0.00 C ATOM 236 CD ARG A 17 2.951 5.598 3.184 1.00 0.00 C ATOM 237 NE ARG A 17 4.238 6.051 3.699 1.00 0.00 N ATOM 238 CZ ARG A 17 4.802 5.552 4.794 1.00 0.00 C ATOM 239 NH1 ARG A 17 4.163 4.640 5.521 1.00 0.00 N ATOM 240 NH2 ARG A 17 6.002 5.974 5.172 1.00 0.00 N ATOM 0 H ARG A 17 3.293 7.920 0.646 1.00 0.00 H new ATOM 0 HA ARG A 17 1.970 9.903 2.339 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.950 7.734 3.838 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.821 7.923 2.512 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.560 6.022 1.624 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.140 6.747 1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.246 5.508 4.010 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.067 4.603 2.754 1.00 0.00 H new ATOM 0 HE ARG A 17 4.730 6.788 3.193 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.236 4.321 5.239 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.600 4.260 6.361 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.491 6.681 4.622 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.436 5.592 6.012 1.00 0.00 H new ATOM 254 N LEU A 18 4.907 9.790 2.615 1.00 0.00 N ATOM 255 CA LEU A 18 6.088 10.159 3.361 1.00 0.00 C ATOM 256 C LEU A 18 5.883 11.471 4.138 1.00 0.00 C ATOM 257 O LEU A 18 6.151 11.515 5.338 1.00 0.00 O ATOM 258 CB LEU A 18 7.269 10.279 2.402 1.00 0.00 C ATOM 259 CG LEU A 18 8.284 9.136 2.455 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.406 9.377 1.453 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.843 8.978 3.862 1.00 0.00 C ATOM 0 H LEU A 18 4.993 9.923 1.607 1.00 0.00 H new ATOM 0 HA LEU A 18 6.291 9.381 4.097 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.882 10.350 1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.790 11.213 2.611 1.00 0.00 H new ATOM 0 HG LEU A 18 7.776 8.210 2.187 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.121 8.555 1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.989 9.436 0.447 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.912 10.313 1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.563 8.160 3.878 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.337 9.902 4.163 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.030 8.759 4.554 1.00 0.00 H new ATOM 273 N PRO A 19 5.394 12.559 3.485 1.00 0.00 N ATOM 274 CA PRO A 19 5.217 13.852 4.147 1.00 0.00 C ATOM 275 C PRO A 19 3.856 13.996 4.837 1.00 0.00 C ATOM 276 O PRO A 19 3.360 15.106 5.017 1.00 0.00 O ATOM 277 CB PRO A 19 5.336 14.839 2.986 1.00 0.00 C ATOM 278 CG PRO A 19 4.786 14.109 1.807 1.00 0.00 C ATOM 279 CD PRO A 19 4.991 12.635 2.062 1.00 0.00 C ATOM 0 HA PRO A 19 5.941 14.003 4.947 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.774 15.752 3.184 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.373 15.133 2.821 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.728 14.333 1.674 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.294 14.416 0.893 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.078 12.069 1.877 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.760 12.222 1.409 1.00 0.00 H new ATOM 287 N GLY A 20 3.258 12.875 5.225 1.00 0.00 N ATOM 288 CA GLY A 20 2.002 12.924 5.957 1.00 0.00 C ATOM 289 C GLY A 20 0.785 12.921 5.052 1.00 0.00 C ATOM 290 O GLY A 20 -0.203 13.601 5.325 1.00 0.00 O ATOM 0 H GLY A 20 3.617 11.937 5.048 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.948 12.069 6.631 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.984 13.821 6.577 1.00 0.00 H new ATOM 294 N THR A 21 0.860 12.161 3.978 1.00 0.00 N ATOM 295 CA THR A 21 -0.253 11.966 3.101 1.00 0.00 C ATOM 296 C THR A 21 -0.915 10.656 3.480 1.00 0.00 C ATOM 297 O THR A 21 -0.233 9.701 3.846 1.00 0.00 O ATOM 298 CB THR A 21 0.211 11.893 1.640 1.00 0.00 C ATOM 299 OG1 THR A 21 1.306 12.797 1.438 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.910 12.248 0.674 1.00 0.00 C ATOM 0 H THR A 21 1.704 11.663 3.697 1.00 0.00 H new ATOM 0 HA THR A 21 -0.947 12.801 3.197 1.00 0.00 H new ATOM 0 HB THR A 21 0.521 10.867 1.441 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.944 12.402 0.808 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.542 12.185 -0.350 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.738 11.551 0.806 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.255 13.263 0.874 1.00 0.00 H new ATOM 308 N PRO A 22 -2.235 10.617 3.445 1.00 0.00 N ATOM 309 CA PRO A 22 -2.994 9.426 3.754 1.00 0.00 C ATOM 310 C PRO A 22 -2.577 8.271 2.877 1.00 0.00 C ATOM 311 O PRO A 22 -2.691 8.331 1.650 1.00 0.00 O ATOM 312 CB PRO A 22 -4.450 9.813 3.479 1.00 0.00 C ATOM 313 CG PRO A 22 -4.396 11.124 2.773 1.00 0.00 C ATOM 314 CD PRO A 22 -3.075 11.747 3.122 1.00 0.00 C ATOM 0 HA PRO A 22 -2.836 9.098 4.781 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.946 9.060 2.867 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.016 9.892 4.407 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.487 10.987 1.695 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.221 11.765 3.084 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.671 12.321 2.288 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.166 12.432 3.965 1.00 0.00 H new ATOM 322 N GLU A 23 -2.041 7.251 3.515 1.00 0.00 N ATOM 323 CA GLU A 23 -1.725 6.000 2.850 1.00 0.00 C ATOM 324 C GLU A 23 -2.943 5.501 2.075 1.00 0.00 C ATOM 325 O GLU A 23 -2.806 4.837 1.054 1.00 0.00 O ATOM 326 CB GLU A 23 -1.271 4.955 3.875 1.00 0.00 C ATOM 327 CG GLU A 23 -0.123 5.434 4.751 1.00 0.00 C ATOM 328 CD GLU A 23 0.446 4.343 5.637 1.00 0.00 C ATOM 329 OE1 GLU A 23 -0.234 3.939 6.599 1.00 0.00 O ATOM 330 OE2 GLU A 23 1.584 3.893 5.373 1.00 0.00 O ATOM 0 H GLU A 23 -1.812 7.264 4.509 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.909 6.167 2.147 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.116 4.687 4.509 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.966 4.050 3.350 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.670 5.828 4.116 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.470 6.257 5.376 1.00 0.00 H new ATOM 337 N ALA A 24 -4.134 5.855 2.561 1.00 0.00 N ATOM 338 CA ALA A 24 -5.370 5.562 1.855 1.00 0.00 C ATOM 339 C ALA A 24 -5.394 6.257 0.492 1.00 0.00 C ATOM 340 O ALA A 24 -5.679 5.623 -0.528 1.00 0.00 O ATOM 341 CB ALA A 24 -6.569 5.981 2.691 1.00 0.00 C ATOM 0 H ALA A 24 -4.263 6.347 3.445 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.423 4.486 1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.487 5.755 2.149 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.562 5.437 3.635 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.518 7.052 2.889 1.00 0.00 H new ATOM 347 N LEU A 25 -5.077 7.556 0.464 1.00 0.00 N ATOM 348 CA LEU A 25 -5.040 8.298 -0.791 1.00 0.00 C ATOM 349 C LEU A 25 -3.924 7.757 -1.683 1.00 0.00 C ATOM 350 O LEU A 25 -4.110 7.547 -2.884 1.00 0.00 O ATOM 351 CB LEU A 25 -4.803 9.785 -0.506 1.00 0.00 C ATOM 352 CG LEU A 25 -5.528 10.769 -1.429 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.288 12.196 -0.967 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.082 10.602 -2.872 1.00 0.00 C ATOM 0 H LEU A 25 -4.845 8.107 1.290 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.994 8.179 -1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.105 9.991 0.521 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.732 9.980 -0.568 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.595 10.553 -1.380 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.809 12.886 -1.631 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.664 12.318 0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.219 12.410 -0.987 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.615 11.314 -3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.010 10.784 -2.945 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.301 9.588 -3.206 1.00 0.00 H new ATOM 366 N CYS A 26 -2.779 7.502 -1.069 1.00 0.00 N ATOM 367 CA CYS A 26 -1.589 7.079 -1.795 1.00 0.00 C ATOM 368 C CYS A 26 -1.655 5.607 -2.194 1.00 0.00 C ATOM 369 O CYS A 26 -0.729 5.089 -2.814 1.00 0.00 O ATOM 370 CB CYS A 26 -0.340 7.342 -0.948 1.00 0.00 C ATOM 371 SG CYS A 26 -0.174 9.075 -0.422 1.00 0.00 S ATOM 0 H CYS A 26 -2.647 7.581 -0.061 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.537 7.663 -2.714 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.368 6.703 -0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.544 7.057 -1.519 1.00 0.00 H new ATOM 376 N ALA A 27 -2.738 4.929 -1.836 1.00 0.00 N ATOM 377 CA ALA A 27 -2.928 3.546 -2.251 1.00 0.00 C ATOM 378 C ALA A 27 -3.895 3.453 -3.412 1.00 0.00 C ATOM 379 O ALA A 27 -3.676 2.725 -4.378 1.00 0.00 O ATOM 380 CB ALA A 27 -3.411 2.701 -1.088 1.00 0.00 C ATOM 0 H ALA A 27 -3.492 5.310 -1.264 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.964 3.160 -2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.547 1.671 -1.418 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.674 2.730 -0.286 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.360 3.093 -0.723 1.00 0.00 H new ATOM 386 N THR A 28 -4.931 4.247 -3.312 1.00 0.00 N ATOM 387 CA THR A 28 -6.043 4.240 -4.258 1.00 0.00 C ATOM 388 C THR A 28 -5.601 4.701 -5.653 1.00 0.00 C ATOM 389 O THR A 28 -6.213 4.351 -6.661 1.00 0.00 O ATOM 390 CB THR A 28 -7.177 5.156 -3.747 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.503 4.818 -2.390 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.430 5.033 -4.607 1.00 0.00 C ATOM 0 H THR A 28 -5.037 4.931 -2.563 1.00 0.00 H new ATOM 0 HA THR A 28 -6.403 3.214 -4.337 1.00 0.00 H new ATOM 0 HB THR A 28 -6.821 6.185 -3.804 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.829 5.197 -1.788 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.205 5.692 -4.217 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.196 5.316 -5.633 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.785 4.003 -4.587 1.00 0.00 H new ATOM 400 N TYR A 29 -4.520 5.469 -5.707 1.00 0.00 N ATOM 401 CA TYR A 29 -4.042 6.025 -6.967 1.00 0.00 C ATOM 402 C TYR A 29 -2.879 5.200 -7.487 1.00 0.00 C ATOM 403 O TYR A 29 -2.491 5.276 -8.652 1.00 0.00 O ATOM 404 CB TYR A 29 -3.599 7.471 -6.744 1.00 0.00 C ATOM 405 CG TYR A 29 -3.160 8.176 -8.003 1.00 0.00 C ATOM 406 CD1 TYR A 29 -3.939 8.129 -9.145 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.963 8.877 -8.047 1.00 0.00 C ATOM 408 CE1 TYR A 29 -3.542 8.766 -10.306 1.00 0.00 C ATOM 409 CE2 TYR A 29 -1.557 9.518 -9.202 1.00 0.00 C ATOM 410 CZ TYR A 29 -2.349 9.459 -10.327 1.00 0.00 C ATOM 411 OH TYR A 29 -1.949 10.095 -11.477 1.00 0.00 O ATOM 0 H TYR A 29 -3.958 5.721 -4.894 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.845 6.002 -7.703 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.422 8.028 -6.295 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.778 7.483 -6.027 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.872 7.586 -9.129 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.340 8.922 -7.166 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.161 8.722 -11.190 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.624 10.062 -9.222 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.088 10.537 -11.324 1.00 0.00 H new ATOM 421 N THR A 30 -2.352 4.399 -6.596 1.00 0.00 N ATOM 422 CA THR A 30 -1.145 3.644 -6.853 1.00 0.00 C ATOM 423 C THR A 30 -1.449 2.195 -7.226 1.00 0.00 C ATOM 424 O THR A 30 -0.904 1.673 -8.196 1.00 0.00 O ATOM 425 CB THR A 30 -0.233 3.692 -5.619 1.00 0.00 C ATOM 426 OG1 THR A 30 0.066 5.057 -5.307 1.00 0.00 O ATOM 427 CG2 THR A 30 1.058 2.934 -5.851 1.00 0.00 C ATOM 0 H THR A 30 -2.747 4.249 -5.668 1.00 0.00 H new ATOM 0 HA THR A 30 -0.638 4.101 -7.703 1.00 0.00 H new ATOM 0 HB THR A 30 -0.757 3.218 -4.789 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.377 5.306 -4.469 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.678 2.990 -4.957 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.833 1.891 -6.072 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.593 3.376 -6.692 1.00 0.00 H new ATOM 435 N GLY A 31 -2.321 1.548 -6.468 1.00 0.00 N ATOM 436 CA GLY A 31 -2.635 0.164 -6.749 1.00 0.00 C ATOM 437 C GLY A 31 -2.445 -0.724 -5.540 1.00 0.00 C ATOM 438 O GLY A 31 -2.998 -1.819 -5.471 1.00 0.00 O ATOM 0 H GLY A 31 -2.813 1.952 -5.671 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.667 0.090 -7.093 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.002 -0.192 -7.562 1.00 0.00 H new ATOM 442 N CYS A 32 -1.648 -0.249 -4.592 1.00 0.00 N ATOM 443 CA CYS A 32 -1.436 -0.957 -3.338 1.00 0.00 C ATOM 444 C CYS A 32 -2.681 -0.820 -2.475 1.00 0.00 C ATOM 445 O CYS A 32 -3.477 0.095 -2.684 1.00 0.00 O ATOM 446 CB CYS A 32 -0.210 -0.394 -2.610 1.00 0.00 C ATOM 447 SG CYS A 32 0.223 -1.280 -1.078 1.00 0.00 S ATOM 0 H CYS A 32 -1.135 0.629 -4.669 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.252 -2.012 -3.540 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.644 -0.422 -3.286 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.393 0.654 -2.371 1.00 0.00 H new ATOM 452 N ILE A 33 -2.863 -1.721 -1.521 1.00 0.00 N ATOM 453 CA ILE A 33 -4.079 -1.726 -0.720 1.00 0.00 C ATOM 454 C ILE A 33 -3.783 -1.823 0.770 1.00 0.00 C ATOM 455 O ILE A 33 -2.824 -2.474 1.195 1.00 0.00 O ATOM 456 CB ILE A 33 -5.018 -2.892 -1.112 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.281 -4.234 -1.014 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.576 -2.692 -2.514 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.174 -5.437 -1.226 1.00 0.00 C ATOM 0 H ILE A 33 -2.192 -2.451 -1.284 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.573 -0.776 -0.925 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.853 -2.904 -0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.480 -4.253 -1.753 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.812 -4.310 -0.033 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.233 -3.524 -2.766 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.140 -1.760 -2.552 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.755 -2.648 -3.230 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.582 -6.349 -1.142 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.960 -5.444 -0.471 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.623 -5.386 -2.218 1.00 0.00 H new ATOM 471 N ILE A 34 -4.591 -1.133 1.553 1.00 0.00 N ATOM 472 CA ILE A 34 -4.609 -1.310 2.987 1.00 0.00 C ATOM 473 C ILE A 34 -5.846 -2.114 3.360 1.00 0.00 C ATOM 474 O ILE A 34 -6.931 -1.860 2.837 1.00 0.00 O ATOM 475 CB ILE A 34 -4.639 0.040 3.736 1.00 0.00 C ATOM 476 CG1 ILE A 34 -3.396 0.872 3.416 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.760 -0.186 5.234 1.00 0.00 C ATOM 478 CD1 ILE A 34 -3.486 1.628 2.110 1.00 0.00 C ATOM 0 H ILE A 34 -5.252 -0.435 1.210 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.697 -1.831 3.279 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.513 0.596 3.398 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.228 1.583 4.225 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.528 0.214 3.385 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.780 0.776 5.747 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.681 -0.730 5.447 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.907 -0.767 5.584 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.568 2.194 1.953 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.622 0.923 1.290 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.333 2.313 2.144 1.00 0.00 H new ATOM 490 N ILE A 35 -5.695 -3.080 4.243 1.00 0.00 N ATOM 491 CA ILE A 35 -6.822 -3.915 4.631 1.00 0.00 C ATOM 492 C ILE A 35 -7.084 -3.818 6.125 1.00 0.00 C ATOM 493 O ILE A 35 -6.150 -3.730 6.922 1.00 0.00 O ATOM 494 CB ILE A 35 -6.617 -5.397 4.248 1.00 0.00 C ATOM 495 CG1 ILE A 35 -5.355 -5.958 4.906 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.552 -5.547 2.734 1.00 0.00 C ATOM 497 CD1 ILE A 35 -5.196 -7.448 4.731 1.00 0.00 C ATOM 0 H ILE A 35 -4.814 -3.308 4.704 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.684 -3.537 4.081 1.00 0.00 H new ATOM 0 HB ILE A 35 -7.469 -5.970 4.614 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.483 -5.456 4.487 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.376 -5.726 5.971 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.407 -6.597 2.478 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.483 -5.191 2.293 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.719 -4.961 2.346 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.280 -7.776 5.223 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.050 -7.960 5.175 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.143 -7.686 3.669 1.00 0.00 H new ATOM 509 N PRO A 36 -8.365 -3.822 6.520 1.00 0.00 N ATOM 510 CA PRO A 36 -8.768 -3.801 7.930 1.00 0.00 C ATOM 511 C PRO A 36 -8.635 -5.175 8.593 1.00 0.00 C ATOM 512 O PRO A 36 -9.455 -5.562 9.424 1.00 0.00 O ATOM 513 CB PRO A 36 -10.237 -3.376 7.855 1.00 0.00 C ATOM 514 CG PRO A 36 -10.712 -3.887 6.538 1.00 0.00 C ATOM 515 CD PRO A 36 -9.529 -3.815 5.611 1.00 0.00 C ATOM 0 HA PRO A 36 -8.145 -3.140 8.532 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.814 -3.801 8.676 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.340 -2.293 7.920 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.077 -4.910 6.626 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.539 -3.285 6.162 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.506 -4.662 4.926 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.554 -2.912 5.001 1.00 0.00 H new ATOM 523 N GLY A 37 -7.580 -5.890 8.238 1.00 0.00 N ATOM 524 CA GLY A 37 -7.360 -7.215 8.765 1.00 0.00 C ATOM 525 C GLY A 37 -5.896 -7.581 8.741 1.00 0.00 C ATOM 526 O GLY A 37 -5.039 -6.747 9.038 1.00 0.00 O ATOM 0 H GLY A 37 -6.865 -5.569 7.585 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.733 -7.268 9.788 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.927 -7.939 8.181 1.00 0.00 H new ATOM 530 N ALA A 38 -5.608 -8.813 8.369 1.00 0.00 N ATOM 531 CA ALA A 38 -4.235 -9.298 8.329 1.00 0.00 C ATOM 532 C ALA A 38 -4.060 -10.374 7.263 1.00 0.00 C ATOM 533 O ALA A 38 -3.053 -11.077 7.242 1.00 0.00 O ATOM 534 CB ALA A 38 -3.840 -9.844 9.694 1.00 0.00 C ATOM 0 H ALA A 38 -6.307 -9.501 8.089 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.585 -8.462 8.072 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.812 -10.205 9.658 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.921 -9.053 10.440 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -4.504 -10.665 9.963 1.00 0.00 H new ATOM 540 N THR A 39 -5.040 -10.502 6.379 1.00 0.00 N ATOM 541 CA THR A 39 -4.989 -11.531 5.354 1.00 0.00 C ATOM 542 C THR A 39 -4.344 -11.027 4.073 1.00 0.00 C ATOM 543 O THR A 39 -4.948 -10.313 3.272 1.00 0.00 O ATOM 544 CB THR A 39 -6.378 -12.113 5.049 1.00 0.00 C ATOM 545 OG1 THR A 39 -6.319 -12.985 3.913 1.00 0.00 O ATOM 546 CG2 THR A 39 -7.391 -11.008 4.801 1.00 0.00 C ATOM 0 H THR A 39 -5.871 -9.912 6.352 1.00 0.00 H new ATOM 0 HA THR A 39 -4.367 -12.329 5.760 1.00 0.00 H new ATOM 0 HB THR A 39 -6.698 -12.685 5.920 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.211 -13.348 3.733 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.365 -11.448 4.588 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.464 -10.376 5.686 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.071 -10.405 3.951 1.00 0.00 H new ATOM 554 N CYS A 40 -3.115 -11.433 3.907 1.00 0.00 N ATOM 555 CA CYS A 40 -2.326 -11.127 2.719 1.00 0.00 C ATOM 556 C CYS A 40 -1.321 -12.240 2.438 1.00 0.00 C ATOM 557 O CYS A 40 -0.387 -12.452 3.213 1.00 0.00 O ATOM 558 CB CYS A 40 -1.570 -9.803 2.873 1.00 0.00 C ATOM 559 SG CYS A 40 -2.572 -8.304 2.631 1.00 0.00 S ATOM 0 H CYS A 40 -2.616 -11.995 4.597 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.023 -11.041 1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.129 -9.769 3.869 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.746 -9.789 2.159 1.00 0.00 H new ATOM 564 N PRO A 41 -1.505 -12.976 1.332 1.00 0.00 N ATOM 565 CA PRO A 41 -0.529 -13.965 0.875 1.00 0.00 C ATOM 566 C PRO A 41 0.793 -13.299 0.495 1.00 0.00 C ATOM 567 O PRO A 41 0.838 -12.098 0.222 1.00 0.00 O ATOM 568 CB PRO A 41 -1.196 -14.597 -0.350 1.00 0.00 C ATOM 569 CG PRO A 41 -2.190 -13.587 -0.801 1.00 0.00 C ATOM 570 CD PRO A 41 -2.675 -12.909 0.447 1.00 0.00 C ATOM 0 HA PRO A 41 -0.280 -14.696 1.645 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.467 -14.812 -1.131 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.678 -15.541 -0.096 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.737 -12.870 -1.485 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.014 -14.060 -1.335 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.979 -11.880 0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.536 -13.421 0.876 1.00 0.00 H new ATOM 578 N GLY A 42 1.857 -14.084 0.451 1.00 0.00 N ATOM 579 CA GLY A 42 3.186 -13.529 0.278 1.00 0.00 C ATOM 580 C GLY A 42 3.572 -13.322 -1.172 1.00 0.00 C ATOM 581 O GLY A 42 4.745 -13.432 -1.523 1.00 0.00 O ATOM 0 H GLY A 42 1.826 -15.100 0.532 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.243 -12.574 0.800 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.912 -14.193 0.747 1.00 0.00 H new ATOM 585 N ASP A 43 2.598 -13.010 -2.010 1.00 0.00 N ATOM 586 CA ASP A 43 2.862 -12.731 -3.415 1.00 0.00 C ATOM 587 C ASP A 43 2.687 -11.245 -3.677 1.00 0.00 C ATOM 588 O ASP A 43 3.340 -10.669 -4.547 1.00 0.00 O ATOM 589 CB ASP A 43 1.938 -13.549 -4.328 1.00 0.00 C ATOM 590 CG ASP A 43 0.483 -13.143 -4.202 1.00 0.00 C ATOM 591 OD1 ASP A 43 -0.015 -13.070 -3.057 1.00 0.00 O ATOM 592 OD2 ASP A 43 -0.156 -12.886 -5.243 1.00 0.00 O ATOM 0 H ASP A 43 1.616 -12.943 -1.743 1.00 0.00 H new ATOM 0 HA ASP A 43 3.888 -13.021 -3.640 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.257 -13.428 -5.363 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.038 -14.607 -4.086 1.00 0.00 H new ATOM 597 N TYR A 44 1.808 -10.623 -2.907 1.00 0.00 N ATOM 598 CA TYR A 44 1.644 -9.183 -2.963 1.00 0.00 C ATOM 599 C TYR A 44 1.742 -8.582 -1.569 1.00 0.00 C ATOM 600 O TYR A 44 1.266 -7.478 -1.317 1.00 0.00 O ATOM 601 CB TYR A 44 0.327 -8.787 -3.645 1.00 0.00 C ATOM 602 CG TYR A 44 -0.925 -9.419 -3.080 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.363 -9.134 -1.795 1.00 0.00 C ATOM 604 CD2 TYR A 44 -1.691 -10.272 -3.859 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.525 -9.686 -1.299 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.855 -10.824 -3.375 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.272 -10.529 -2.096 1.00 0.00 C ATOM 608 OH TYR A 44 -4.439 -11.079 -1.615 1.00 0.00 O ATOM 0 H TYR A 44 1.199 -11.094 -2.238 1.00 0.00 H new ATOM 0 HA TYR A 44 2.454 -8.779 -3.571 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.222 -7.704 -3.587 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.396 -9.045 -4.702 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.784 -8.468 -1.172 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.369 -10.507 -4.863 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.848 -9.460 -0.294 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.440 -11.486 -3.996 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.841 -11.647 -2.305 1.00 0.00 H new ATOM 618 N ALA A 45 2.381 -9.312 -0.671 1.00 0.00 N ATOM 619 CA ALA A 45 2.622 -8.823 0.682 1.00 0.00 C ATOM 620 C ALA A 45 4.005 -8.189 0.777 1.00 0.00 C ATOM 621 O ALA A 45 4.700 -8.328 1.785 1.00 0.00 O ATOM 622 CB ALA A 45 2.491 -9.955 1.684 1.00 0.00 C ATOM 0 H ALA A 45 2.744 -10.248 -0.852 1.00 0.00 H new ATOM 0 HA ALA A 45 1.875 -8.065 0.916 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.674 -9.574 2.689 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.486 -10.373 1.631 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.219 -10.732 1.452 1.00 0.00 H new ATOM 628 N ASN A 46 4.394 -7.494 -0.281 1.00 0.00 N ATOM 629 CA ASN A 46 5.695 -6.848 -0.337 1.00 0.00 C ATOM 630 C ASN A 46 5.596 -5.415 0.182 1.00 0.00 C ATOM 631 O ASN A 46 5.425 -4.485 -0.638 1.00 0.00 O ATOM 632 CB ASN A 46 6.236 -6.863 -1.771 1.00 0.00 C ATOM 633 CG ASN A 46 7.638 -6.291 -1.881 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.727 -4.987 -2.066 1.00 0.00 O flip ATOM 635 ND2 ASN A 46 8.631 -7.016 -1.792 1.00 0.00 N flip ATOM 636 OXT ASN A 46 5.687 -5.222 1.409 1.00 0.00 O ATOM 0 H ASN A 46 3.823 -7.363 -1.116 1.00 0.00 H new ATOM 0 HA ASN A 46 6.387 -7.400 0.299 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.237 -7.888 -2.142 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.565 -6.292 -2.413 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.519 -8.020 -1.649 1.00 0.00 H new ATOM 0 HD22 ASN A 46 9.565 -6.612 -1.861 1.00 0.00 H new