USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 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 Set 1.1: A 12 ASN : amide:sc= -0.639! K(o=0.62!,f=-1.2) USER MOD Set 1.2: A 30 THR OG1 : rot -71:sc= 1.26 USER MOD Single : A 1 THR N :NH3+ 149:sc= 0.00241 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.00188 USER MOD Single : A 2 THR OG1 : rot -163:sc=-0.00699 USER MOD Single : A 6 SER OG : rot 180:sc= 0.31 USER MOD Single : A 11 SER OG : rot 103:sc= 1.27 USER MOD Single : A 14 ASN : amide:sc= -1.65! C(o=-1.6!,f=-2.8!) USER MOD Single : A 21 THR OG1 : rot 93:sc= 1.2 USER MOD Single : A 28 THR OG1 : rot 74:sc= 0.681 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -0.870 -2.955 7.485 1.00 0.00 N ATOM 2 CA THR A 1 -0.899 -4.061 6.513 1.00 0.00 C ATOM 3 C THR A 1 -1.470 -3.582 5.182 1.00 0.00 C ATOM 4 O THR A 1 -2.657 -3.272 5.073 1.00 0.00 O ATOM 5 CB THR A 1 -1.734 -5.239 7.046 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.198 -5.696 8.297 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.744 -6.389 6.055 1.00 0.00 C ATOM 0 H1 THR A 1 -0.998 -3.333 8.445 1.00 0.00 H new ATOM 0 H2 THR A 1 0.045 -2.464 7.425 1.00 0.00 H new ATOM 0 H3 THR A 1 -1.636 -2.285 7.272 1.00 0.00 H new ATOM 0 HA THR A 1 0.125 -4.403 6.360 1.00 0.00 H new ATOM 0 HB THR A 1 -2.757 -4.890 7.190 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.736 -6.444 8.630 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.341 -7.209 6.455 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.175 -6.053 5.112 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.723 -6.732 5.885 1.00 0.00 H new ATOM 17 N THR A 2 -0.608 -3.509 4.180 1.00 0.00 N ATOM 18 CA THR A 2 -0.987 -3.007 2.871 1.00 0.00 C ATOM 19 C THR A 2 -0.571 -3.982 1.779 1.00 0.00 C ATOM 20 O THR A 2 0.618 -4.180 1.534 1.00 0.00 O ATOM 21 CB THR A 2 -0.333 -1.637 2.598 1.00 0.00 C ATOM 22 OG1 THR A 2 -0.645 -0.728 3.660 1.00 0.00 O ATOM 23 CG2 THR A 2 -0.807 -1.054 1.273 1.00 0.00 C ATOM 0 H THR A 2 0.369 -3.795 4.251 1.00 0.00 H new ATOM 0 HA THR A 2 -2.071 -2.896 2.863 1.00 0.00 H new ATOM 0 HB THR A 2 0.746 -1.783 2.543 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.475 0.191 3.365 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.329 -0.088 1.108 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.543 -1.733 0.462 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.889 -0.923 1.299 1.00 0.00 H new ATOM 31 N CYS A 3 -1.548 -4.598 1.133 1.00 0.00 N ATOM 32 CA CYS A 3 -1.270 -5.485 0.018 1.00 0.00 C ATOM 33 C CYS A 3 -0.917 -4.661 -1.213 1.00 0.00 C ATOM 34 O CYS A 3 -1.801 -4.256 -1.971 1.00 0.00 O ATOM 35 CB CYS A 3 -2.474 -6.377 -0.296 1.00 0.00 C ATOM 36 SG CYS A 3 -2.969 -7.532 1.033 1.00 0.00 S ATOM 0 H CYS A 3 -2.537 -4.500 1.362 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.432 -6.125 0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.325 -5.738 -0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.251 -6.956 -1.192 1.00 0.00 H new ATOM 41 N CYS A 4 0.367 -4.386 -1.389 1.00 0.00 N ATOM 42 CA CYS A 4 0.825 -3.559 -2.490 1.00 0.00 C ATOM 43 C CYS A 4 1.882 -4.327 -3.277 1.00 0.00 C ATOM 44 O CYS A 4 3.070 -4.230 -2.993 1.00 0.00 O ATOM 45 CB CYS A 4 1.375 -2.233 -1.947 1.00 0.00 C ATOM 46 SG CYS A 4 1.136 -0.798 -3.049 1.00 0.00 S ATOM 0 H CYS A 4 1.111 -4.726 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.002 -3.324 -3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.897 -2.022 -0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.441 -2.350 -1.752 1.00 0.00 H new ATOM 51 N PRO A 5 1.437 -5.126 -4.261 1.00 0.00 N ATOM 52 CA PRO A 5 2.277 -6.118 -4.937 1.00 0.00 C ATOM 53 C PRO A 5 3.260 -5.520 -5.940 1.00 0.00 C ATOM 54 O PRO A 5 3.010 -5.533 -7.149 1.00 0.00 O ATOM 55 CB PRO A 5 1.266 -7.023 -5.664 1.00 0.00 C ATOM 56 CG PRO A 5 -0.090 -6.546 -5.247 1.00 0.00 C ATOM 57 CD PRO A 5 0.079 -5.125 -4.804 1.00 0.00 C ATOM 0 HA PRO A 5 2.909 -6.637 -4.216 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.388 -6.955 -6.745 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.412 -8.068 -5.392 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.797 -6.613 -6.074 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.486 -7.160 -4.438 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.027 -4.425 -5.633 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.659 -4.843 -4.053 1.00 0.00 H new ATOM 65 N SER A 6 4.355 -4.978 -5.418 1.00 0.00 N ATOM 66 CA SER A 6 5.484 -4.527 -6.209 1.00 0.00 C ATOM 67 C SER A 6 6.447 -3.801 -5.306 1.00 0.00 C ATOM 68 O SER A 6 6.047 -2.939 -4.521 1.00 0.00 O ATOM 69 CB SER A 6 5.067 -3.600 -7.351 1.00 0.00 C ATOM 70 OG SER A 6 6.198 -3.038 -8.001 1.00 0.00 O ATOM 0 H SER A 6 4.481 -4.839 -4.415 1.00 0.00 H new ATOM 0 HA SER A 6 5.949 -5.405 -6.658 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.469 -4.156 -8.073 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.435 -2.802 -6.962 1.00 0.00 H new ATOM 0 HG SER A 6 5.900 -2.451 -8.727 1.00 0.00 H new ATOM 76 N ILE A 7 7.711 -4.141 -5.431 1.00 0.00 N ATOM 77 CA ILE A 7 8.758 -3.514 -4.643 1.00 0.00 C ATOM 78 C ILE A 7 8.818 -2.033 -4.987 1.00 0.00 C ATOM 79 O ILE A 7 9.113 -1.187 -4.143 1.00 0.00 O ATOM 80 CB ILE A 7 10.143 -4.161 -4.905 1.00 0.00 C ATOM 81 CG1 ILE A 7 10.142 -5.648 -4.538 1.00 0.00 C ATOM 82 CG2 ILE A 7 11.235 -3.440 -4.128 1.00 0.00 C ATOM 83 CD1 ILE A 7 9.448 -6.541 -5.543 1.00 0.00 C ATOM 0 H ILE A 7 8.045 -4.856 -6.077 1.00 0.00 H new ATOM 0 HA ILE A 7 8.520 -3.654 -3.589 1.00 0.00 H new ATOM 0 HB ILE A 7 10.347 -4.068 -5.972 1.00 0.00 H new ATOM 0 HG12 ILE A 7 11.173 -5.982 -4.425 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.659 -5.770 -3.568 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.197 -3.912 -4.328 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.272 -2.395 -4.437 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.019 -3.495 -3.061 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.495 -7.576 -5.204 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.406 -6.238 -5.640 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.943 -6.454 -6.510 1.00 0.00 H new ATOM 95 N VAL A 8 8.490 -1.739 -6.234 1.00 0.00 N ATOM 96 CA VAL A 8 8.474 -0.370 -6.732 1.00 0.00 C ATOM 97 C VAL A 8 7.184 0.332 -6.304 1.00 0.00 C ATOM 98 O VAL A 8 7.216 1.450 -5.786 1.00 0.00 O ATOM 99 CB VAL A 8 8.607 -0.324 -8.275 1.00 0.00 C ATOM 100 CG1 VAL A 8 8.676 1.111 -8.786 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.830 -1.107 -8.730 1.00 0.00 C ATOM 0 H VAL A 8 8.228 -2.438 -6.929 1.00 0.00 H new ATOM 0 HA VAL A 8 9.331 0.148 -6.302 1.00 0.00 H new ATOM 0 HB VAL A 8 7.716 -0.788 -8.698 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.769 1.106 -9.872 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.768 1.642 -8.502 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.541 1.611 -8.350 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.907 -1.063 -9.816 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.726 -0.673 -8.285 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.735 -2.146 -8.415 1.00 0.00 H new ATOM 111 N ALA A 9 6.059 -0.347 -6.498 1.00 0.00 N ATOM 112 CA ALA A 9 4.750 0.200 -6.151 1.00 0.00 C ATOM 113 C ALA A 9 4.645 0.507 -4.663 1.00 0.00 C ATOM 114 O ALA A 9 4.228 1.600 -4.277 1.00 0.00 O ATOM 115 CB ALA A 9 3.646 -0.760 -6.558 1.00 0.00 C ATOM 0 H ALA A 9 6.027 -1.285 -6.897 1.00 0.00 H new ATOM 0 HA ALA A 9 4.633 1.135 -6.699 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.678 -0.335 -6.292 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.686 -0.925 -7.635 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.781 -1.710 -6.040 1.00 0.00 H new ATOM 121 N ARG A 10 5.041 -0.454 -3.829 1.00 0.00 N ATOM 122 CA ARG A 10 4.964 -0.287 -2.381 1.00 0.00 C ATOM 123 C ARG A 10 5.859 0.862 -1.924 1.00 0.00 C ATOM 124 O ARG A 10 5.622 1.469 -0.881 1.00 0.00 O ATOM 125 CB ARG A 10 5.359 -1.580 -1.655 1.00 0.00 C ATOM 126 CG ARG A 10 6.840 -1.911 -1.732 1.00 0.00 C ATOM 127 CD ARG A 10 7.345 -2.508 -0.429 1.00 0.00 C ATOM 128 NE ARG A 10 6.650 -3.744 -0.066 1.00 0.00 N ATOM 129 CZ ARG A 10 6.781 -4.350 1.112 1.00 0.00 C ATOM 130 NH1 ARG A 10 7.512 -3.800 2.075 1.00 0.00 N ATOM 131 NH2 ARG A 10 6.156 -5.499 1.333 1.00 0.00 N ATOM 0 H ARG A 10 5.417 -1.353 -4.131 1.00 0.00 H new ATOM 0 HA ARG A 10 3.930 -0.051 -2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.071 -1.497 -0.607 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.791 -2.409 -2.077 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.015 -2.613 -2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.404 -1.007 -1.963 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.413 -2.709 -0.516 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.222 -1.779 0.372 1.00 0.00 H new ATOM 0 HE ARG A 10 6.029 -4.166 -0.756 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.978 -2.907 1.915 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.607 -4.271 2.975 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.578 -5.914 0.602 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.253 -5.967 2.234 1.00 0.00 H new ATOM 145 N SER A 11 6.886 1.152 -2.716 1.00 0.00 N ATOM 146 CA SER A 11 7.793 2.246 -2.420 1.00 0.00 C ATOM 147 C SER A 11 7.097 3.595 -2.586 1.00 0.00 C ATOM 148 O SER A 11 7.040 4.373 -1.644 1.00 0.00 O ATOM 149 CB SER A 11 9.042 2.172 -3.297 1.00 0.00 C ATOM 150 OG SER A 11 9.822 1.036 -2.965 1.00 0.00 O ATOM 0 H SER A 11 7.108 0.640 -3.570 1.00 0.00 H new ATOM 0 HA SER A 11 8.102 2.151 -1.379 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.753 2.126 -4.347 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.636 3.077 -3.169 1.00 0.00 H new ATOM 0 HG SER A 11 9.686 0.337 -3.639 1.00 0.00 H new ATOM 156 N ASN A 12 6.537 3.870 -3.769 1.00 0.00 N ATOM 157 CA ASN A 12 5.861 5.157 -3.985 1.00 0.00 C ATOM 158 C ASN A 12 4.647 5.281 -3.084 1.00 0.00 C ATOM 159 O ASN A 12 4.182 6.383 -2.797 1.00 0.00 O ATOM 160 CB ASN A 12 5.460 5.389 -5.449 1.00 0.00 C ATOM 161 CG ASN A 12 4.546 4.331 -6.031 1.00 0.00 C ATOM 162 OD1 ASN A 12 3.338 4.334 -5.804 1.00 0.00 O ATOM 163 ND2 ASN A 12 5.116 3.463 -6.849 1.00 0.00 N ATOM 0 H ASN A 12 6.536 3.240 -4.571 1.00 0.00 H new ATOM 0 HA ASN A 12 6.585 5.931 -3.729 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.967 6.358 -5.527 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.364 5.442 -6.055 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.549 2.759 -7.321 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.123 3.497 -7.008 1.00 0.00 H new ATOM 170 N PHE A 13 4.142 4.137 -2.647 1.00 0.00 N ATOM 171 CA PHE A 13 3.110 4.096 -1.621 1.00 0.00 C ATOM 172 C PHE A 13 3.601 4.765 -0.334 1.00 0.00 C ATOM 173 O PHE A 13 3.019 5.752 0.121 1.00 0.00 O ATOM 174 CB PHE A 13 2.690 2.648 -1.340 1.00 0.00 C ATOM 175 CG PHE A 13 1.775 2.515 -0.159 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.486 2.998 -0.223 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.211 1.923 1.015 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.362 2.896 0.859 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.369 1.819 2.105 1.00 0.00 C ATOM 180 CZ PHE A 13 0.079 2.305 2.026 1.00 0.00 C ATOM 0 H PHE A 13 4.432 3.221 -2.989 1.00 0.00 H new ATOM 0 HA PHE A 13 2.243 4.646 -1.987 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.195 2.243 -2.222 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.582 2.045 -1.170 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.136 3.463 -1.133 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.219 1.539 1.079 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.370 3.278 0.794 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.719 1.359 3.017 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.583 2.223 2.875 1.00 0.00 H new ATOM 190 N ASN A 14 4.685 4.245 0.242 1.00 0.00 N ATOM 191 CA ASN A 14 5.209 4.797 1.493 1.00 0.00 C ATOM 192 C ASN A 14 5.858 6.157 1.258 1.00 0.00 C ATOM 193 O ASN A 14 5.911 6.995 2.157 1.00 0.00 O ATOM 194 CB ASN A 14 6.209 3.843 2.174 1.00 0.00 C ATOM 195 CG ASN A 14 7.530 3.712 1.434 1.00 0.00 C ATOM 196 OD1 ASN A 14 7.709 2.810 0.623 1.00 0.00 O ATOM 197 ND2 ASN A 14 8.474 4.594 1.738 1.00 0.00 N ATOM 0 H ASN A 14 5.211 3.454 -0.130 1.00 0.00 H new ATOM 0 HA ASN A 14 4.359 4.921 2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.403 4.197 3.186 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.753 2.857 2.263 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.389 4.536 1.291 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.284 5.330 2.419 1.00 0.00 H new ATOM 204 N VAL A 15 6.350 6.373 0.047 1.00 0.00 N ATOM 205 CA VAL A 15 6.918 7.663 -0.331 1.00 0.00 C ATOM 206 C VAL A 15 5.811 8.717 -0.447 1.00 0.00 C ATOM 207 O VAL A 15 6.073 9.916 -0.411 1.00 0.00 O ATOM 208 CB VAL A 15 7.724 7.569 -1.656 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.165 8.941 -2.146 1.00 0.00 C ATOM 210 CG2 VAL A 15 8.941 6.676 -1.478 1.00 0.00 C ATOM 0 H VAL A 15 6.368 5.672 -0.693 1.00 0.00 H new ATOM 0 HA VAL A 15 7.612 7.964 0.453 1.00 0.00 H new ATOM 0 HB VAL A 15 7.062 7.136 -2.406 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.726 8.833 -3.075 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.288 9.564 -2.322 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.798 9.410 -1.393 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.493 6.622 -2.416 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.585 7.089 -0.701 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.619 5.676 -1.189 1.00 0.00 H new ATOM 220 N CYS A 16 4.566 8.270 -0.551 1.00 0.00 N ATOM 221 CA CYS A 16 3.441 9.182 -0.615 1.00 0.00 C ATOM 222 C CYS A 16 3.017 9.578 0.800 1.00 0.00 C ATOM 223 O CYS A 16 2.518 10.674 1.035 1.00 0.00 O ATOM 224 CB CYS A 16 2.302 8.511 -1.377 1.00 0.00 C ATOM 225 SG CYS A 16 0.681 9.289 -1.153 1.00 0.00 S ATOM 0 H CYS A 16 4.314 7.282 -0.592 1.00 0.00 H new ATOM 0 HA CYS A 16 3.720 10.093 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.545 8.509 -2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.237 7.469 -1.063 1.00 0.00 H new ATOM 230 N ARG A 17 3.255 8.667 1.735 1.00 0.00 N ATOM 231 CA ARG A 17 3.020 8.887 3.159 1.00 0.00 C ATOM 232 C ARG A 17 3.822 10.084 3.679 1.00 0.00 C ATOM 233 O ARG A 17 3.323 10.889 4.465 1.00 0.00 O ATOM 234 CB ARG A 17 3.437 7.618 3.916 1.00 0.00 C ATOM 235 CG ARG A 17 3.352 7.707 5.431 1.00 0.00 C ATOM 236 CD ARG A 17 1.918 7.649 5.922 1.00 0.00 C ATOM 237 NE ARG A 17 1.819 6.957 7.209 1.00 0.00 N ATOM 238 CZ ARG A 17 0.682 6.468 7.699 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.477 6.815 7.166 1.00 0.00 N ATOM 240 NH2 ARG A 17 0.696 5.682 8.765 1.00 0.00 N ATOM 0 H ARG A 17 3.623 7.739 1.523 1.00 0.00 H new ATOM 0 HA ARG A 17 1.963 9.103 3.317 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.809 6.792 3.581 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.462 7.371 3.640 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.921 6.890 5.875 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.813 8.636 5.766 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.525 8.661 6.021 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.300 7.137 5.184 1.00 0.00 H new ATOM 0 HE ARG A 17 2.669 6.843 7.761 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.502 7.460 6.376 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.346 6.438 7.545 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.581 5.449 9.215 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.178 5.310 9.136 1.00 0.00 H new ATOM 254 N LEU A 18 5.065 10.193 3.217 1.00 0.00 N ATOM 255 CA LEU A 18 6.011 11.160 3.718 1.00 0.00 C ATOM 256 C LEU A 18 5.564 12.624 3.527 1.00 0.00 C ATOM 257 O LEU A 18 5.595 13.394 4.487 1.00 0.00 O ATOM 258 CB LEU A 18 7.346 10.906 3.036 1.00 0.00 C ATOM 259 CG LEU A 18 7.920 9.499 3.228 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.224 9.346 2.464 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.133 9.199 4.705 1.00 0.00 C ATOM 0 H LEU A 18 5.438 9.601 2.475 1.00 0.00 H new ATOM 0 HA LEU A 18 6.090 11.029 4.797 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.231 11.091 1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.070 11.630 3.409 1.00 0.00 H new ATOM 0 HG LEU A 18 7.200 8.782 2.833 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.617 8.340 2.612 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.045 9.513 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.947 10.075 2.829 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.541 8.195 4.817 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.830 9.923 5.127 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.180 9.264 5.231 1.00 0.00 H new ATOM 273 N PRO A 19 5.141 13.049 2.308 1.00 0.00 N ATOM 274 CA PRO A 19 4.748 14.444 2.047 1.00 0.00 C ATOM 275 C PRO A 19 3.397 14.822 2.658 1.00 0.00 C ATOM 276 O PRO A 19 2.831 15.859 2.317 1.00 0.00 O ATOM 277 CB PRO A 19 4.669 14.532 0.514 1.00 0.00 C ATOM 278 CG PRO A 19 5.237 13.253 0.002 1.00 0.00 C ATOM 279 CD PRO A 19 5.029 12.245 1.089 1.00 0.00 C ATOM 0 HA PRO A 19 5.463 15.133 2.497 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.639 14.662 0.183 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.234 15.387 0.142 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.738 12.945 -0.917 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.296 13.362 -0.232 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.055 11.763 1.011 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.779 11.455 1.056 1.00 0.00 H new ATOM 287 N GLY A 20 2.887 13.987 3.552 1.00 0.00 N ATOM 288 CA GLY A 20 1.643 14.299 4.229 1.00 0.00 C ATOM 289 C GLY A 20 0.424 13.860 3.451 1.00 0.00 C ATOM 290 O GLY A 20 -0.598 14.543 3.449 1.00 0.00 O ATOM 0 H GLY A 20 3.311 13.099 3.821 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.637 13.817 5.207 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.589 15.374 4.403 1.00 0.00 H new ATOM 294 N THR A 21 0.529 12.724 2.790 1.00 0.00 N ATOM 295 CA THR A 21 -0.581 12.172 2.070 1.00 0.00 C ATOM 296 C THR A 21 -1.074 10.947 2.809 1.00 0.00 C ATOM 297 O THR A 21 -0.280 10.127 3.274 1.00 0.00 O ATOM 298 CB THR A 21 -0.195 11.774 0.643 1.00 0.00 C ATOM 299 OG1 THR A 21 0.890 12.595 0.185 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.377 11.918 -0.307 1.00 0.00 C ATOM 0 H THR A 21 1.383 12.168 2.742 1.00 0.00 H new ATOM 0 HA THR A 21 -1.359 12.932 2.005 1.00 0.00 H new ATOM 0 HB THR A 21 0.112 10.728 0.655 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.741 12.149 0.377 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.073 11.628 -1.313 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.191 11.274 0.025 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.714 12.955 -0.314 1.00 0.00 H new ATOM 308 N PRO A 22 -2.382 10.841 2.958 1.00 0.00 N ATOM 309 CA PRO A 22 -3.010 9.718 3.618 1.00 0.00 C ATOM 310 C PRO A 22 -2.690 8.419 2.908 1.00 0.00 C ATOM 311 O PRO A 22 -2.908 8.294 1.705 1.00 0.00 O ATOM 312 CB PRO A 22 -4.510 10.029 3.546 1.00 0.00 C ATOM 313 CG PRO A 22 -4.648 11.099 2.517 1.00 0.00 C ATOM 314 CD PRO A 22 -3.341 11.830 2.490 1.00 0.00 C ATOM 0 HA PRO A 22 -2.660 9.590 4.642 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.081 9.143 3.269 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.888 10.363 4.512 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.874 10.672 1.540 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.466 11.775 2.767 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.098 12.179 1.486 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.359 12.707 3.137 1.00 0.00 H new ATOM 322 N GLU A 23 -2.106 7.498 3.655 1.00 0.00 N ATOM 323 CA GLU A 23 -1.912 6.109 3.217 1.00 0.00 C ATOM 324 C GLU A 23 -3.090 5.621 2.368 1.00 0.00 C ATOM 325 O GLU A 23 -2.904 4.921 1.372 1.00 0.00 O ATOM 326 CB GLU A 23 -1.739 5.202 4.448 1.00 0.00 C ATOM 327 CG GLU A 23 -2.915 5.244 5.418 1.00 0.00 C ATOM 328 CD GLU A 23 -2.643 4.500 6.712 1.00 0.00 C ATOM 329 OE1 GLU A 23 -2.673 3.256 6.705 1.00 0.00 O ATOM 330 OE2 GLU A 23 -2.407 5.169 7.743 1.00 0.00 O ATOM 0 H GLU A 23 -1.747 7.685 4.591 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.015 6.067 2.599 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.594 4.175 4.113 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.833 5.495 4.978 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.154 6.283 5.646 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.792 4.814 4.935 1.00 0.00 H new ATOM 337 N ALA A 24 -4.296 6.011 2.772 1.00 0.00 N ATOM 338 CA ALA A 24 -5.505 5.697 2.030 1.00 0.00 C ATOM 339 C ALA A 24 -5.418 6.205 0.592 1.00 0.00 C ATOM 340 O ALA A 24 -5.604 5.440 -0.349 1.00 0.00 O ATOM 341 CB ALA A 24 -6.714 6.298 2.727 1.00 0.00 C ATOM 0 H ALA A 24 -4.458 6.552 3.621 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.612 4.613 1.998 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.616 6.058 2.164 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.795 5.888 3.734 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.600 7.381 2.784 1.00 0.00 H new ATOM 347 N LEU A 25 -5.117 7.493 0.432 1.00 0.00 N ATOM 348 CA LEU A 25 -5.000 8.101 -0.872 1.00 0.00 C ATOM 349 C LEU A 25 -3.847 7.480 -1.658 1.00 0.00 C ATOM 350 O LEU A 25 -3.935 7.293 -2.871 1.00 0.00 O ATOM 351 CB LEU A 25 -4.772 9.592 -0.660 1.00 0.00 C ATOM 352 CG LEU A 25 -5.175 10.508 -1.800 1.00 0.00 C ATOM 353 CD1 LEU A 25 -4.137 10.496 -2.912 1.00 0.00 C ATOM 354 CD2 LEU A 25 -6.542 10.120 -2.336 1.00 0.00 C ATOM 0 H LEU A 25 -4.950 8.134 1.207 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.907 7.935 -1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.319 9.897 0.232 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.713 9.749 -0.454 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.231 11.524 -1.410 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.455 11.162 -3.714 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.178 10.834 -2.518 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.033 9.483 -3.302 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.815 10.788 -3.153 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.512 9.093 -2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.281 10.200 -1.539 1.00 0.00 H new ATOM 366 N CYS A 26 -2.767 7.162 -0.957 1.00 0.00 N ATOM 367 CA CYS A 26 -1.585 6.590 -1.593 1.00 0.00 C ATOM 368 C CYS A 26 -1.882 5.207 -2.181 1.00 0.00 C ATOM 369 O CYS A 26 -1.401 4.878 -3.262 1.00 0.00 O ATOM 370 CB CYS A 26 -0.416 6.541 -0.600 1.00 0.00 C ATOM 371 SG CYS A 26 -0.161 8.119 0.270 1.00 0.00 S ATOM 0 H CYS A 26 -2.684 7.290 0.052 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.297 7.235 -2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.600 5.754 0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.496 6.274 -1.133 1.00 0.00 H new ATOM 376 N ALA A 27 -2.702 4.414 -1.492 1.00 0.00 N ATOM 377 CA ALA A 27 -3.115 3.106 -2.004 1.00 0.00 C ATOM 378 C ALA A 27 -3.938 3.267 -3.267 1.00 0.00 C ATOM 379 O ALA A 27 -3.873 2.458 -4.190 1.00 0.00 O ATOM 380 CB ALA A 27 -3.891 2.348 -0.938 1.00 0.00 C ATOM 0 H ALA A 27 -3.093 4.653 -0.581 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.226 2.528 -2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.193 1.377 -1.330 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.260 2.205 -0.061 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.777 2.918 -0.658 1.00 0.00 H new ATOM 386 N THR A 28 -4.664 4.352 -3.305 1.00 0.00 N ATOM 387 CA THR A 28 -5.511 4.700 -4.437 1.00 0.00 C ATOM 388 C THR A 28 -4.668 5.202 -5.611 1.00 0.00 C ATOM 389 O THR A 28 -5.075 5.131 -6.772 1.00 0.00 O ATOM 390 CB THR A 28 -6.510 5.797 -4.031 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.147 5.438 -2.798 1.00 0.00 O ATOM 392 CG2 THR A 28 -7.566 6.003 -5.105 1.00 0.00 C ATOM 0 H THR A 28 -4.691 5.034 -2.547 1.00 0.00 H new ATOM 0 HA THR A 28 -6.051 3.804 -4.743 1.00 0.00 H new ATOM 0 HB THR A 28 -5.959 6.729 -3.907 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.518 5.562 -2.057 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.258 6.784 -4.790 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.084 6.299 -6.037 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.114 5.074 -5.259 1.00 0.00 H new ATOM 400 N TYR A 29 -3.472 5.672 -5.296 1.00 0.00 N ATOM 401 CA TYR A 29 -2.583 6.262 -6.278 1.00 0.00 C ATOM 402 C TYR A 29 -1.718 5.175 -6.876 1.00 0.00 C ATOM 403 O TYR A 29 -1.534 5.085 -8.090 1.00 0.00 O ATOM 404 CB TYR A 29 -1.724 7.337 -5.593 1.00 0.00 C ATOM 405 CG TYR A 29 -0.414 7.639 -6.290 1.00 0.00 C ATOM 406 CD1 TYR A 29 -0.389 8.323 -7.493 1.00 0.00 C ATOM 407 CD2 TYR A 29 0.798 7.227 -5.743 1.00 0.00 C ATOM 408 CE1 TYR A 29 0.806 8.594 -8.139 1.00 0.00 C ATOM 409 CE2 TYR A 29 1.994 7.493 -6.382 1.00 0.00 C ATOM 410 CZ TYR A 29 1.992 8.176 -7.578 1.00 0.00 C ATOM 411 OH TYR A 29 3.179 8.441 -8.217 1.00 0.00 O ATOM 0 H TYR A 29 -3.091 5.654 -4.350 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.153 6.732 -7.079 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.304 8.257 -5.525 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.512 7.018 -4.573 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.318 8.651 -7.936 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.804 6.691 -4.805 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.807 9.130 -9.077 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.926 7.167 -5.945 1.00 0.00 H new ATOM 0 HH TYR A 29 3.922 8.080 -7.690 1.00 0.00 H new ATOM 421 N THR A 30 -1.205 4.354 -5.991 1.00 0.00 N ATOM 422 CA THR A 30 -0.391 3.224 -6.354 1.00 0.00 C ATOM 423 C THR A 30 -1.233 2.130 -7.021 1.00 0.00 C ATOM 424 O THR A 30 -0.790 1.476 -7.967 1.00 0.00 O ATOM 425 CB THR A 30 0.279 2.671 -5.091 1.00 0.00 C ATOM 426 OG1 THR A 30 1.053 3.699 -4.450 1.00 0.00 O ATOM 427 CG2 THR A 30 1.157 1.495 -5.423 1.00 0.00 C ATOM 0 H THR A 30 -1.344 4.455 -4.986 1.00 0.00 H new ATOM 0 HA THR A 30 0.365 3.547 -7.069 1.00 0.00 H new ATOM 0 HB THR A 30 -0.502 2.336 -4.408 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.849 3.892 -4.988 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.622 1.119 -4.512 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.554 0.707 -5.874 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.932 1.806 -6.124 1.00 0.00 H new ATOM 435 N GLY A 31 -2.454 1.943 -6.526 1.00 0.00 N ATOM 436 CA GLY A 31 -3.343 0.948 -7.093 1.00 0.00 C ATOM 437 C GLY A 31 -3.455 -0.303 -6.240 1.00 0.00 C ATOM 438 O GLY A 31 -3.912 -1.343 -6.713 1.00 0.00 O ATOM 0 H GLY A 31 -2.842 2.465 -5.741 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.334 1.384 -7.220 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.986 0.673 -8.086 1.00 0.00 H new ATOM 442 N CYS A 32 -3.044 -0.207 -4.982 1.00 0.00 N ATOM 443 CA CYS A 32 -3.111 -1.341 -4.073 1.00 0.00 C ATOM 444 C CYS A 32 -4.103 -1.071 -2.945 1.00 0.00 C ATOM 445 O CYS A 32 -4.714 -0.008 -2.897 1.00 0.00 O ATOM 446 CB CYS A 32 -1.721 -1.668 -3.522 1.00 0.00 C ATOM 447 SG CYS A 32 -0.814 -0.268 -2.786 1.00 0.00 S ATOM 0 H CYS A 32 -2.661 0.644 -4.570 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.467 -2.209 -4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.824 -2.448 -2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.118 -2.083 -4.330 1.00 0.00 H new ATOM 452 N ILE A 33 -4.274 -2.029 -2.042 1.00 0.00 N ATOM 453 CA ILE A 33 -5.293 -1.912 -1.008 1.00 0.00 C ATOM 454 C ILE A 33 -4.710 -2.137 0.380 1.00 0.00 C ATOM 455 O ILE A 33 -3.838 -2.985 0.574 1.00 0.00 O ATOM 456 CB ILE A 33 -6.476 -2.897 -1.220 1.00 0.00 C ATOM 457 CG1 ILE A 33 -6.017 -4.368 -1.162 1.00 0.00 C ATOM 458 CG2 ILE A 33 -7.182 -2.609 -2.536 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.345 -4.884 -2.423 1.00 0.00 C ATOM 0 H ILE A 33 -3.725 -2.888 -2.005 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.673 -0.893 -1.085 1.00 0.00 H new ATOM 0 HB ILE A 33 -7.180 -2.742 -0.402 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -5.326 -4.484 -0.327 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -6.883 -4.994 -0.948 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -8.007 -3.309 -2.667 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.568 -1.590 -2.526 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -6.477 -2.722 -3.359 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.059 -5.926 -2.283 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.037 -4.807 -3.262 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.456 -4.289 -2.631 1.00 0.00 H new ATOM 471 N ILE A 34 -5.198 -1.365 1.338 1.00 0.00 N ATOM 472 CA ILE A 34 -4.798 -1.510 2.728 1.00 0.00 C ATOM 473 C ILE A 34 -5.850 -2.305 3.486 1.00 0.00 C ATOM 474 O ILE A 34 -7.048 -2.131 3.259 1.00 0.00 O ATOM 475 CB ILE A 34 -4.608 -0.137 3.405 1.00 0.00 C ATOM 476 CG1 ILE A 34 -3.608 0.699 2.607 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.132 -0.310 4.842 1.00 0.00 C ATOM 478 CD1 ILE A 34 -3.398 2.092 3.155 1.00 0.00 C ATOM 0 H ILE A 34 -5.879 -0.624 1.175 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.845 -2.038 2.749 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.566 0.382 3.425 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.650 0.179 2.586 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.953 0.773 1.576 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.004 0.669 5.303 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.871 -0.882 5.404 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.180 -0.842 4.849 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.675 2.622 2.535 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.345 2.632 3.150 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.022 2.028 4.176 1.00 0.00 H new ATOM 490 N ILE A 35 -5.409 -3.185 4.372 1.00 0.00 N ATOM 491 CA ILE A 35 -6.318 -4.031 5.117 1.00 0.00 C ATOM 492 C ILE A 35 -5.904 -4.139 6.580 1.00 0.00 C ATOM 493 O ILE A 35 -4.743 -4.403 6.897 1.00 0.00 O ATOM 494 CB ILE A 35 -6.415 -5.439 4.499 1.00 0.00 C ATOM 495 CG1 ILE A 35 -5.017 -5.990 4.204 1.00 0.00 C ATOM 496 CG2 ILE A 35 -7.261 -5.400 3.237 1.00 0.00 C ATOM 497 CD1 ILE A 35 -5.026 -7.384 3.626 1.00 0.00 C ATOM 0 H ILE A 35 -4.423 -3.329 4.590 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.300 -3.561 5.065 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.897 -6.106 5.214 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.511 -5.321 3.508 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.434 -5.992 5.125 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.322 -6.401 2.809 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.263 -5.048 3.481 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.805 -4.724 2.514 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.002 -7.708 3.443 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.502 -8.067 4.330 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.580 -7.385 2.688 1.00 0.00 H new ATOM 509 N PRO A 36 -6.856 -3.894 7.489 1.00 0.00 N ATOM 510 CA PRO A 36 -6.636 -4.027 8.932 1.00 0.00 C ATOM 511 C PRO A 36 -6.271 -5.455 9.343 1.00 0.00 C ATOM 512 O PRO A 36 -5.592 -5.667 10.349 1.00 0.00 O ATOM 513 CB PRO A 36 -7.980 -3.625 9.549 1.00 0.00 C ATOM 514 CG PRO A 36 -8.690 -2.863 8.482 1.00 0.00 C ATOM 515 CD PRO A 36 -8.216 -3.432 7.177 1.00 0.00 C ATOM 0 HA PRO A 36 -5.800 -3.412 9.264 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.552 -4.502 9.853 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.837 -3.014 10.440 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.770 -2.967 8.583 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.464 -1.799 8.548 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.852 -4.250 6.839 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.215 -2.682 6.387 1.00 0.00 H new ATOM 523 N GLY A 37 -6.730 -6.434 8.573 1.00 0.00 N ATOM 524 CA GLY A 37 -6.416 -7.809 8.860 1.00 0.00 C ATOM 525 C GLY A 37 -5.965 -8.552 7.629 1.00 0.00 C ATOM 526 O GLY A 37 -5.415 -7.954 6.709 1.00 0.00 O ATOM 0 H GLY A 37 -7.317 -6.292 7.751 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.633 -7.852 9.617 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.293 -8.301 9.280 1.00 0.00 H new ATOM 530 N ALA A 38 -6.177 -9.864 7.639 1.00 0.00 N ATOM 531 CA ALA A 38 -5.825 -10.758 6.531 1.00 0.00 C ATOM 532 C ALA A 38 -4.311 -10.951 6.412 1.00 0.00 C ATOM 533 O ALA A 38 -3.850 -11.999 5.964 1.00 0.00 O ATOM 534 CB ALA A 38 -6.421 -10.267 5.218 1.00 0.00 C ATOM 0 H ALA A 38 -6.605 -10.348 8.428 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.258 -11.733 6.754 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.143 -10.949 4.415 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.507 -10.229 5.303 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.040 -9.270 4.995 1.00 0.00 H new ATOM 540 N THR A 39 -3.551 -9.939 6.825 1.00 0.00 N ATOM 541 CA THR A 39 -2.098 -9.987 6.844 1.00 0.00 C ATOM 542 C THR A 39 -1.490 -10.080 5.425 1.00 0.00 C ATOM 543 O THR A 39 -0.273 -10.141 5.252 1.00 0.00 O ATOM 544 CB THR A 39 -1.674 -11.159 7.748 1.00 0.00 C ATOM 545 OG1 THR A 39 -2.086 -10.897 9.097 1.00 0.00 O ATOM 546 CG2 THR A 39 -0.176 -11.428 7.726 1.00 0.00 C ATOM 0 H THR A 39 -3.935 -9.055 7.159 1.00 0.00 H new ATOM 0 HA THR A 39 -1.707 -9.054 7.250 1.00 0.00 H new ATOM 0 HB THR A 39 -2.164 -12.050 7.355 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.818 -11.644 9.672 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.053 -12.266 8.384 1.00 0.00 H new ATOM 0 HG22 THR A 39 0.135 -11.670 6.710 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.358 -10.541 8.068 1.00 0.00 H new ATOM 554 N CYS A 40 -2.357 -9.988 4.418 1.00 0.00 N ATOM 555 CA CYS A 40 -1.977 -10.141 3.008 1.00 0.00 C ATOM 556 C CYS A 40 -1.494 -11.563 2.690 1.00 0.00 C ATOM 557 O CYS A 40 -0.758 -12.176 3.466 1.00 0.00 O ATOM 558 CB CYS A 40 -0.906 -9.119 2.601 1.00 0.00 C ATOM 559 SG CYS A 40 -1.517 -7.404 2.448 1.00 0.00 S ATOM 0 H CYS A 40 -3.351 -9.804 4.555 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.878 -9.954 2.424 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.102 -9.141 3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.474 -9.424 1.648 1.00 0.00 H new ATOM 564 N PRO A 41 -1.926 -12.115 1.542 1.00 0.00 N ATOM 565 CA PRO A 41 -1.456 -13.419 1.073 1.00 0.00 C ATOM 566 C PRO A 41 -0.034 -13.341 0.518 1.00 0.00 C ATOM 567 O PRO A 41 0.535 -12.253 0.397 1.00 0.00 O ATOM 568 CB PRO A 41 -2.448 -13.775 -0.036 1.00 0.00 C ATOM 569 CG PRO A 41 -2.913 -12.461 -0.555 1.00 0.00 C ATOM 570 CD PRO A 41 -2.914 -11.519 0.621 1.00 0.00 C ATOM 0 HA PRO A 41 -1.415 -14.158 1.873 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.973 -14.366 -0.819 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.279 -14.366 0.349 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.253 -12.099 -1.343 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.910 -12.544 -0.987 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.629 -10.509 0.326 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.900 -11.451 1.080 1.00 0.00 H new ATOM 578 N GLY A 42 0.518 -14.489 0.144 1.00 0.00 N ATOM 579 CA GLY A 42 1.899 -14.554 -0.302 1.00 0.00 C ATOM 580 C GLY A 42 2.104 -13.980 -1.692 1.00 0.00 C ATOM 581 O GLY A 42 3.228 -13.949 -2.195 1.00 0.00 O ATOM 0 H GLY A 42 0.029 -15.384 0.142 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.528 -14.013 0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.229 -15.593 -0.292 1.00 0.00 H new ATOM 585 N ASP A 43 1.023 -13.522 -2.309 1.00 0.00 N ATOM 586 CA ASP A 43 1.088 -12.948 -3.641 1.00 0.00 C ATOM 587 C ASP A 43 1.134 -11.439 -3.542 1.00 0.00 C ATOM 588 O ASP A 43 1.605 -10.756 -4.448 1.00 0.00 O ATOM 589 CB ASP A 43 -0.131 -13.377 -4.465 1.00 0.00 C ATOM 590 CG ASP A 43 -0.219 -14.877 -4.657 1.00 0.00 C ATOM 591 OD1 ASP A 43 -0.671 -15.571 -3.721 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.154 -15.362 -5.744 1.00 0.00 O ATOM 0 H ASP A 43 0.087 -13.538 -1.904 1.00 0.00 H new ATOM 0 HA ASP A 43 1.990 -13.307 -4.137 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.037 -13.026 -3.972 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.091 -12.893 -5.441 1.00 0.00 H new ATOM 597 N TYR A 44 0.658 -10.922 -2.415 1.00 0.00 N ATOM 598 CA TYR A 44 0.513 -9.485 -2.236 1.00 0.00 C ATOM 599 C TYR A 44 1.319 -9.009 -1.037 1.00 0.00 C ATOM 600 O TYR A 44 1.071 -7.933 -0.496 1.00 0.00 O ATOM 601 CB TYR A 44 -0.961 -9.128 -2.047 1.00 0.00 C ATOM 602 CG TYR A 44 -1.854 -9.634 -3.155 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.412 -9.670 -4.468 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.141 -10.065 -2.884 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.228 -10.125 -5.485 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.965 -10.524 -3.891 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.505 -10.552 -5.189 1.00 0.00 C ATOM 608 OH TYR A 44 -4.330 -11.002 -6.194 1.00 0.00 O ATOM 0 H TYR A 44 0.366 -11.479 -1.612 1.00 0.00 H new ATOM 0 HA TYR A 44 0.892 -8.986 -3.128 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.306 -9.538 -1.098 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.058 -8.044 -1.980 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.411 -9.336 -4.700 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.506 -10.042 -1.868 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.869 -10.146 -6.503 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.966 -10.860 -3.663 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.194 -11.266 -5.814 1.00 0.00 H new ATOM 618 N ALA A 45 2.293 -9.815 -0.633 1.00 0.00 N ATOM 619 CA ALA A 45 3.118 -9.497 0.526 1.00 0.00 C ATOM 620 C ALA A 45 4.452 -8.916 0.094 1.00 0.00 C ATOM 621 O ALA A 45 5.396 -8.819 0.882 1.00 0.00 O ATOM 622 CB ALA A 45 3.326 -10.740 1.369 1.00 0.00 C ATOM 0 H ALA A 45 2.531 -10.695 -1.091 1.00 0.00 H new ATOM 0 HA ALA A 45 2.603 -8.747 1.126 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.943 -10.494 2.233 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.360 -11.116 1.708 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.824 -11.505 0.773 1.00 0.00 H new ATOM 628 N ASN A 46 4.506 -8.524 -1.165 1.00 0.00 N ATOM 629 CA ASN A 46 5.698 -7.933 -1.746 1.00 0.00 C ATOM 630 C ASN A 46 5.449 -6.465 -2.041 1.00 0.00 C ATOM 631 O ASN A 46 5.125 -5.723 -1.092 1.00 0.00 O ATOM 632 CB ASN A 46 6.080 -8.658 -3.040 1.00 0.00 C ATOM 633 CG ASN A 46 6.531 -10.084 -2.805 1.00 0.00 C ATOM 634 OD1 ASN A 46 5.723 -11.013 -2.804 1.00 0.00 O ATOM 635 ND2 ASN A 46 7.830 -10.269 -2.619 1.00 0.00 N ATOM 636 OXT ASN A 46 5.580 -6.064 -3.209 1.00 0.00 O ATOM 0 H ASN A 46 3.724 -8.606 -1.815 1.00 0.00 H new ATOM 0 HA ASN A 46 6.518 -8.030 -1.034 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.225 -8.659 -3.716 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.878 -8.107 -3.537 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.195 -11.209 -2.467 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.465 -9.471 -2.627 1.00 0.00 H new TER 643 ASN A 46