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= -0.788! K(o=0.47!,f=-1.4) USER MOD Set 1.2: A 30 THR OG1 : rot -86:sc= 1.26 USER MOD Single : A 1 THR N :NH3+ -169:sc= 1.26 (180deg=1.21) USER MOD Single : A 1 THR OG1 : rot -170:sc= 0 USER MOD Single : A 2 THR OG1 : rot 130:sc= -0.112 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0219 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.23 X(o=-0.23,f=-0.21) USER MOD Single : A 21 THR OG1 : rot 108:sc= 0.0601 USER MOD Single : A 28 THR OG1 : rot 70:sc= 0.302 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= -0.0174 K(o=-0.017,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.429 -3.051 8.403 1.00 0.00 N ATOM 2 CA THR A 1 -2.238 -3.521 7.671 1.00 0.00 C ATOM 3 C THR A 1 -2.381 -3.227 6.180 1.00 0.00 C ATOM 4 O THR A 1 -3.334 -3.669 5.543 1.00 0.00 O ATOM 5 CB THR A 1 -2.037 -5.034 7.883 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.104 -5.340 9.284 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.695 -5.490 7.328 1.00 0.00 C ATOM 0 H1 THR A 1 -3.244 -3.085 9.426 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.645 -2.073 8.123 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.239 -3.663 8.177 1.00 0.00 H new ATOM 0 HA THR A 1 -1.368 -2.990 8.058 1.00 0.00 H new ATOM 0 HB THR A 1 -2.829 -5.561 7.351 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.821 -6.267 9.430 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.579 -6.561 7.491 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.652 -5.279 6.260 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.109 -4.957 7.836 1.00 0.00 H new ATOM 17 N THR A 2 -1.437 -2.478 5.632 1.00 0.00 N ATOM 18 CA THR A 2 -1.477 -2.110 4.227 1.00 0.00 C ATOM 19 C THR A 2 -0.332 -2.777 3.472 1.00 0.00 C ATOM 20 O THR A 2 0.831 -2.645 3.855 1.00 0.00 O ATOM 21 CB THR A 2 -1.392 -0.583 4.052 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.298 0.058 4.959 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.736 -0.187 2.625 1.00 0.00 C ATOM 0 H THR A 2 -0.632 -2.113 6.141 1.00 0.00 H new ATOM 0 HA THR A 2 -2.427 -2.454 3.819 1.00 0.00 H new ATOM 0 HB THR A 2 -0.372 -0.265 4.267 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.826 0.763 5.449 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.670 0.896 2.522 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.035 -0.660 1.937 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.750 -0.513 2.391 1.00 0.00 H new ATOM 31 N CYS A 3 -0.660 -3.492 2.408 1.00 0.00 N ATOM 32 CA CYS A 3 0.337 -4.246 1.661 1.00 0.00 C ATOM 33 C CYS A 3 0.280 -3.920 0.169 1.00 0.00 C ATOM 34 O CYS A 3 -0.776 -3.554 -0.354 1.00 0.00 O ATOM 35 CB CYS A 3 0.133 -5.745 1.894 1.00 0.00 C ATOM 36 SG CYS A 3 0.371 -6.255 3.630 1.00 0.00 S ATOM 0 H CYS A 3 -1.609 -3.567 2.041 1.00 0.00 H new ATOM 0 HA CYS A 3 1.325 -3.959 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.874 -6.019 1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.827 -6.300 1.263 1.00 0.00 H new ATOM 41 N CYS A 4 1.420 -4.046 -0.506 1.00 0.00 N ATOM 42 CA CYS A 4 1.522 -3.717 -1.923 1.00 0.00 C ATOM 43 C CYS A 4 2.077 -4.906 -2.705 1.00 0.00 C ATOM 44 O CYS A 4 2.933 -5.631 -2.205 1.00 0.00 O ATOM 45 CB CYS A 4 2.420 -2.494 -2.113 1.00 0.00 C ATOM 46 SG CYS A 4 1.889 -1.033 -1.161 1.00 0.00 S ATOM 0 H CYS A 4 2.291 -4.376 -0.090 1.00 0.00 H new ATOM 0 HA CYS A 4 0.527 -3.486 -2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.438 -2.754 -1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.446 -2.236 -3.172 1.00 0.00 H new ATOM 51 N PRO A 5 1.581 -5.135 -3.936 1.00 0.00 N ATOM 52 CA PRO A 5 1.973 -6.285 -4.755 1.00 0.00 C ATOM 53 C PRO A 5 3.264 -6.084 -5.559 1.00 0.00 C ATOM 54 O PRO A 5 3.634 -6.949 -6.355 1.00 0.00 O ATOM 55 CB PRO A 5 0.785 -6.458 -5.722 1.00 0.00 C ATOM 56 CG PRO A 5 -0.194 -5.370 -5.392 1.00 0.00 C ATOM 57 CD PRO A 5 0.562 -4.333 -4.618 1.00 0.00 C ATOM 0 HA PRO A 5 2.184 -7.146 -4.120 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.114 -6.383 -6.758 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.328 -7.440 -5.603 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.618 -4.942 -6.300 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.025 -5.762 -4.805 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.006 -3.581 -5.271 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.079 -3.804 -3.913 1.00 0.00 H new ATOM 65 N SER A 6 3.958 -4.969 -5.365 1.00 0.00 N ATOM 66 CA SER A 6 5.153 -4.696 -6.143 1.00 0.00 C ATOM 67 C SER A 6 6.044 -3.702 -5.422 1.00 0.00 C ATOM 68 O SER A 6 5.557 -2.850 -4.676 1.00 0.00 O ATOM 69 CB SER A 6 4.775 -4.164 -7.529 1.00 0.00 C ATOM 70 OG SER A 6 3.940 -3.022 -7.433 1.00 0.00 O ATOM 0 H SER A 6 3.716 -4.249 -4.684 1.00 0.00 H new ATOM 0 HA SER A 6 5.705 -5.628 -6.265 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.679 -3.910 -8.082 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.264 -4.944 -8.093 1.00 0.00 H new ATOM 0 HG SER A 6 3.716 -2.704 -8.332 1.00 0.00 H new ATOM 76 N ILE A 7 7.346 -3.804 -5.665 1.00 0.00 N ATOM 77 CA ILE A 7 8.324 -2.936 -5.024 1.00 0.00 C ATOM 78 C ILE A 7 8.158 -1.506 -5.525 1.00 0.00 C ATOM 79 O ILE A 7 8.392 -0.544 -4.793 1.00 0.00 O ATOM 80 CB ILE A 7 9.769 -3.415 -5.300 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.928 -4.882 -4.888 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.777 -2.542 -4.561 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.290 -5.464 -5.206 1.00 0.00 C ATOM 0 H ILE A 7 7.750 -4.486 -6.307 1.00 0.00 H new ATOM 0 HA ILE A 7 8.150 -2.973 -3.949 1.00 0.00 H new ATOM 0 HB ILE A 7 9.963 -3.329 -6.369 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.747 -4.970 -3.817 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.164 -5.475 -5.390 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.787 -2.896 -4.769 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.679 -1.509 -4.896 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.587 -2.595 -3.489 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.325 -6.505 -4.885 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.467 -5.410 -6.280 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.059 -4.897 -4.682 1.00 0.00 H new ATOM 95 N VAL A 8 7.717 -1.377 -6.770 1.00 0.00 N ATOM 96 CA VAL A 8 7.524 -0.066 -7.377 1.00 0.00 C ATOM 97 C VAL A 8 6.345 0.645 -6.720 1.00 0.00 C ATOM 98 O VAL A 8 6.439 1.819 -6.346 1.00 0.00 O ATOM 99 CB VAL A 8 7.289 -0.166 -8.901 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.165 1.221 -9.521 1.00 0.00 C ATOM 101 CG2 VAL A 8 8.409 -0.949 -9.567 1.00 0.00 C ATOM 0 H VAL A 8 7.487 -2.163 -7.378 1.00 0.00 H new ATOM 0 HA VAL A 8 8.437 0.508 -7.217 1.00 0.00 H new ATOM 0 HB VAL A 8 6.352 -0.699 -9.065 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.000 1.126 -10.594 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.324 1.747 -9.070 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.082 1.782 -9.343 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.224 -1.008 -10.640 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.360 -0.446 -9.390 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.447 -1.955 -9.150 1.00 0.00 H new ATOM 111 N ALA A 9 5.243 -0.082 -6.569 1.00 0.00 N ATOM 112 CA ALA A 9 4.071 0.440 -5.885 1.00 0.00 C ATOM 113 C ALA A 9 4.397 0.716 -4.429 1.00 0.00 C ATOM 114 O ALA A 9 4.125 1.800 -3.922 1.00 0.00 O ATOM 115 CB ALA A 9 2.909 -0.530 -5.992 1.00 0.00 C ATOM 0 H ALA A 9 5.139 -1.037 -6.913 1.00 0.00 H new ATOM 0 HA ALA A 9 3.779 1.374 -6.364 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.043 -0.119 -5.473 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.662 -0.687 -7.042 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.186 -1.481 -5.538 1.00 0.00 H new ATOM 121 N ARG A 10 4.994 -0.275 -3.777 1.00 0.00 N ATOM 122 CA ARG A 10 5.440 -0.165 -2.404 1.00 0.00 C ATOM 123 C ARG A 10 6.259 1.107 -2.182 1.00 0.00 C ATOM 124 O ARG A 10 6.116 1.782 -1.158 1.00 0.00 O ATOM 125 CB ARG A 10 6.288 -1.389 -2.076 1.00 0.00 C ATOM 126 CG ARG A 10 6.548 -1.562 -0.604 1.00 0.00 C ATOM 127 CD ARG A 10 5.329 -2.139 0.080 1.00 0.00 C ATOM 128 NE ARG A 10 5.498 -3.562 0.368 1.00 0.00 N ATOM 129 CZ ARG A 10 5.031 -4.167 1.456 1.00 0.00 C ATOM 130 NH1 ARG A 10 4.320 -3.487 2.347 1.00 0.00 N ATOM 131 NH2 ARG A 10 5.276 -5.454 1.652 1.00 0.00 N ATOM 0 H ARG A 10 5.181 -1.186 -4.197 1.00 0.00 H new ATOM 0 HA ARG A 10 4.569 -0.113 -1.751 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.788 -2.280 -2.456 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.241 -1.311 -2.599 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.403 -2.221 -0.454 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.803 -0.601 -0.157 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.142 -1.599 1.008 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.454 -1.997 -0.554 1.00 0.00 H new ATOM 0 HE ARG A 10 6.008 -4.128 -0.310 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.130 -2.496 2.199 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.964 -3.956 3.180 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.822 -5.979 0.969 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.919 -5.920 2.486 1.00 0.00 H new ATOM 145 N SER A 11 7.109 1.428 -3.152 1.00 0.00 N ATOM 146 CA SER A 11 7.984 2.583 -3.060 1.00 0.00 C ATOM 147 C SER A 11 7.188 3.889 -3.055 1.00 0.00 C ATOM 148 O SER A 11 7.269 4.662 -2.104 1.00 0.00 O ATOM 149 CB SER A 11 8.994 2.578 -4.212 1.00 0.00 C ATOM 150 OG SER A 11 10.004 3.554 -4.013 1.00 0.00 O ATOM 0 H SER A 11 7.208 0.897 -4.017 1.00 0.00 H new ATOM 0 HA SER A 11 8.524 2.519 -2.115 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.450 1.591 -4.295 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.478 2.771 -5.152 1.00 0.00 H new ATOM 0 HG SER A 11 10.636 3.528 -4.762 1.00 0.00 H new ATOM 156 N ASN A 12 6.398 4.131 -4.096 1.00 0.00 N ATOM 157 CA ASN A 12 5.669 5.396 -4.189 1.00 0.00 C ATOM 158 C ASN A 12 4.567 5.457 -3.137 1.00 0.00 C ATOM 159 O ASN A 12 4.126 6.537 -2.745 1.00 0.00 O ATOM 160 CB ASN A 12 5.088 5.626 -5.590 1.00 0.00 C ATOM 161 CG ASN A 12 3.923 4.718 -5.937 1.00 0.00 C ATOM 162 OD1 ASN A 12 2.768 5.028 -5.639 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.208 3.610 -6.594 1.00 0.00 N ATOM 0 H ASN A 12 6.246 3.486 -4.872 1.00 0.00 H new ATOM 0 HA ASN A 12 6.384 6.196 -4.000 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.762 6.663 -5.670 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.878 5.482 -6.327 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.460 2.976 -6.873 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.177 3.388 -6.823 1.00 0.00 H new ATOM 170 N PHE A 13 4.137 4.290 -2.682 1.00 0.00 N ATOM 171 CA PHE A 13 3.166 4.184 -1.599 1.00 0.00 C ATOM 172 C PHE A 13 3.688 4.831 -0.321 1.00 0.00 C ATOM 173 O PHE A 13 3.068 5.753 0.208 1.00 0.00 O ATOM 174 CB PHE A 13 2.821 2.717 -1.335 1.00 0.00 C ATOM 175 CG PHE A 13 2.056 2.497 -0.062 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.755 2.950 0.066 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.645 1.848 1.012 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.054 2.758 1.239 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.950 1.654 2.188 1.00 0.00 C ATOM 180 CZ PHE A 13 0.654 2.110 2.302 1.00 0.00 C ATOM 0 H PHE A 13 4.449 3.391 -3.050 1.00 0.00 H new ATOM 0 HA PHE A 13 2.266 4.715 -1.908 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.236 2.334 -2.171 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.743 2.137 -1.299 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.283 3.459 -0.761 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.660 1.490 0.927 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.962 3.114 1.326 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.420 1.146 3.017 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.108 1.961 3.222 1.00 0.00 H new ATOM 190 N ASN A 14 4.827 4.353 0.173 1.00 0.00 N ATOM 191 CA ASN A 14 5.368 4.862 1.432 1.00 0.00 C ATOM 192 C ASN A 14 5.762 6.327 1.284 1.00 0.00 C ATOM 193 O ASN A 14 5.658 7.109 2.229 1.00 0.00 O ATOM 194 CB ASN A 14 6.556 4.021 1.933 1.00 0.00 C ATOM 195 CG ASN A 14 7.841 4.226 1.145 1.00 0.00 C ATOM 196 OD1 ASN A 14 8.614 5.139 1.427 1.00 0.00 O ATOM 197 ND2 ASN A 14 8.103 3.352 0.187 1.00 0.00 N ATOM 0 H ASN A 14 5.387 3.625 -0.271 1.00 0.00 H new ATOM 0 HA ASN A 14 4.583 4.783 2.184 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.742 4.263 2.979 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.283 2.967 1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.970 3.423 -0.345 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.438 2.607 -0.019 1.00 0.00 H new ATOM 204 N VAL A 15 6.165 6.706 0.081 1.00 0.00 N ATOM 205 CA VAL A 15 6.503 8.090 -0.209 1.00 0.00 C ATOM 206 C VAL A 15 5.237 8.949 -0.316 1.00 0.00 C ATOM 207 O VAL A 15 5.303 10.174 -0.253 1.00 0.00 O ATOM 208 CB VAL A 15 7.336 8.201 -1.512 1.00 0.00 C ATOM 209 CG1 VAL A 15 7.700 9.646 -1.828 1.00 0.00 C ATOM 210 CG2 VAL A 15 8.595 7.359 -1.409 1.00 0.00 C ATOM 0 H VAL A 15 6.266 6.072 -0.712 1.00 0.00 H new ATOM 0 HA VAL A 15 7.108 8.462 0.617 1.00 0.00 H new ATOM 0 HB VAL A 15 6.718 7.826 -2.328 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.283 9.681 -2.748 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.789 10.232 -1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.288 10.060 -1.009 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.169 7.448 -2.332 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.199 7.708 -0.571 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.323 6.316 -1.250 1.00 0.00 H new ATOM 220 N CYS A 16 4.075 8.314 -0.443 1.00 0.00 N ATOM 221 CA CYS A 16 2.831 9.050 -0.572 1.00 0.00 C ATOM 222 C CYS A 16 2.202 9.286 0.801 1.00 0.00 C ATOM 223 O CYS A 16 1.302 10.093 0.942 1.00 0.00 O ATOM 224 CB CYS A 16 1.866 8.290 -1.488 1.00 0.00 C ATOM 225 SG CYS A 16 0.328 9.184 -1.877 1.00 0.00 S ATOM 0 H CYS A 16 3.974 7.299 -0.459 1.00 0.00 H new ATOM 0 HA CYS A 16 3.042 10.022 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.380 8.055 -2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.610 7.341 -1.017 1.00 0.00 H new ATOM 230 N ARG A 17 2.724 8.615 1.818 1.00 0.00 N ATOM 231 CA ARG A 17 2.176 8.717 3.173 1.00 0.00 C ATOM 232 C ARG A 17 3.169 9.417 4.077 1.00 0.00 C ATOM 233 O ARG A 17 2.817 9.981 5.113 1.00 0.00 O ATOM 234 CB ARG A 17 1.816 7.351 3.733 1.00 0.00 C ATOM 235 CG ARG A 17 2.808 6.281 3.375 1.00 0.00 C ATOM 236 CD ARG A 17 2.471 4.989 4.059 1.00 0.00 C ATOM 237 NE ARG A 17 3.286 4.789 5.249 1.00 0.00 N ATOM 238 CZ ARG A 17 3.344 3.641 5.926 1.00 0.00 C ATOM 239 NH1 ARG A 17 2.549 2.632 5.589 1.00 0.00 N ATOM 240 NH2 ARG A 17 4.176 3.506 6.948 1.00 0.00 N ATOM 0 H ARG A 17 3.527 7.992 1.735 1.00 0.00 H new ATOM 0 HA ARG A 17 1.258 9.303 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.742 7.419 4.818 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.832 7.063 3.364 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.817 6.134 2.295 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.811 6.598 3.662 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.416 4.986 4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.623 4.160 3.368 1.00 0.00 H new ATOM 0 HE ARG A 17 3.846 5.573 5.585 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.895 2.735 4.813 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.593 1.754 6.106 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.778 4.283 7.222 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.215 2.625 7.461 1.00 0.00 H new ATOM 254 N LEU A 18 4.418 9.371 3.648 1.00 0.00 N ATOM 255 CA LEU A 18 5.511 10.071 4.293 1.00 0.00 C ATOM 256 C LEU A 18 5.204 11.577 4.490 1.00 0.00 C ATOM 257 O LEU A 18 5.456 12.106 5.569 1.00 0.00 O ATOM 258 CB LEU A 18 6.786 9.833 3.464 1.00 0.00 C ATOM 259 CG LEU A 18 7.630 11.062 3.148 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.404 11.528 4.374 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.573 10.776 1.989 1.00 0.00 C ATOM 0 H LEU A 18 4.704 8.837 2.828 1.00 0.00 H new ATOM 0 HA LEU A 18 5.657 9.678 5.299 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.411 9.117 3.998 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.499 9.365 2.522 1.00 0.00 H new ATOM 0 HG LEU A 18 6.958 11.868 2.855 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.997 12.406 4.118 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.705 11.782 5.171 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.065 10.730 4.712 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.168 11.664 1.777 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.234 9.951 2.253 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.993 10.508 1.106 1.00 0.00 H new ATOM 273 N PRO A 19 4.663 12.300 3.474 1.00 0.00 N ATOM 274 CA PRO A 19 4.314 13.720 3.630 1.00 0.00 C ATOM 275 C PRO A 19 3.095 13.936 4.529 1.00 0.00 C ATOM 276 O PRO A 19 2.812 15.060 4.950 1.00 0.00 O ATOM 277 CB PRO A 19 3.996 14.189 2.203 1.00 0.00 C ATOM 278 CG PRO A 19 4.474 13.101 1.306 1.00 0.00 C ATOM 279 CD PRO A 19 4.388 11.838 2.106 1.00 0.00 C ATOM 0 HA PRO A 19 5.126 14.270 4.105 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.927 14.360 2.076 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.498 15.130 1.979 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.859 13.037 0.408 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.497 13.287 0.979 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.405 11.374 2.026 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.117 11.099 1.774 1.00 0.00 H new ATOM 287 N GLY A 20 2.376 12.862 4.820 1.00 0.00 N ATOM 288 CA GLY A 20 1.201 12.965 5.659 1.00 0.00 C ATOM 289 C GLY A 20 -0.085 12.708 4.902 1.00 0.00 C ATOM 290 O GLY A 20 -1.177 12.898 5.440 1.00 0.00 O ATOM 0 H GLY A 20 2.586 11.920 4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.283 12.252 6.480 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.163 13.960 6.103 1.00 0.00 H new ATOM 294 N THR A 21 0.042 12.277 3.656 1.00 0.00 N ATOM 295 CA THR A 21 -1.094 11.916 2.857 1.00 0.00 C ATOM 296 C THR A 21 -1.564 10.543 3.289 1.00 0.00 C ATOM 297 O THR A 21 -0.755 9.660 3.580 1.00 0.00 O ATOM 298 CB THR A 21 -0.731 11.878 1.367 1.00 0.00 C ATOM 299 OG1 THR A 21 0.304 12.838 1.092 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.935 12.178 0.488 1.00 0.00 C ATOM 0 H THR A 21 0.939 12.172 3.181 1.00 0.00 H new ATOM 0 HA THR A 21 -1.879 12.659 2.998 1.00 0.00 H new ATOM 0 HB THR A 21 -0.382 10.871 1.138 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.149 12.370 0.925 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.638 12.142 -0.560 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.713 11.436 0.671 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.318 13.171 0.723 1.00 0.00 H new ATOM 308 N PRO A 22 -2.867 10.366 3.373 1.00 0.00 N ATOM 309 CA PRO A 22 -3.463 9.119 3.792 1.00 0.00 C ATOM 310 C PRO A 22 -3.047 7.976 2.896 1.00 0.00 C ATOM 311 O PRO A 22 -3.334 7.969 1.700 1.00 0.00 O ATOM 312 CB PRO A 22 -4.971 9.365 3.694 1.00 0.00 C ATOM 313 CG PRO A 22 -5.128 10.620 2.905 1.00 0.00 C ATOM 314 CD PRO A 22 -3.851 11.388 3.070 1.00 0.00 C ATOM 0 HA PRO A 22 -3.148 8.835 4.796 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.472 8.530 3.204 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.416 9.467 4.684 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.314 10.397 1.854 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.979 11.200 3.263 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.593 11.935 2.163 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.926 12.121 3.873 1.00 0.00 H new ATOM 322 N GLU A 23 -2.332 7.034 3.478 1.00 0.00 N ATOM 323 CA GLU A 23 -2.014 5.790 2.801 1.00 0.00 C ATOM 324 C GLU A 23 -3.300 5.121 2.327 1.00 0.00 C ATOM 325 O GLU A 23 -3.283 4.324 1.398 1.00 0.00 O ATOM 326 CB GLU A 23 -1.222 4.856 3.717 1.00 0.00 C ATOM 327 CG GLU A 23 -1.902 4.559 5.042 1.00 0.00 C ATOM 328 CD GLU A 23 -1.101 3.596 5.894 1.00 0.00 C ATOM 329 OE1 GLU A 23 -0.090 4.022 6.489 1.00 0.00 O ATOM 330 OE2 GLU A 23 -1.473 2.404 5.961 1.00 0.00 O ATOM 0 H GLU A 23 -1.958 7.106 4.424 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.389 6.011 1.935 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.045 3.916 3.194 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.246 5.300 3.914 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.049 5.490 5.590 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.891 4.140 4.855 1.00 0.00 H new ATOM 337 N ALA A 24 -4.415 5.471 2.970 1.00 0.00 N ATOM 338 CA ALA A 24 -5.729 5.068 2.500 1.00 0.00 C ATOM 339 C ALA A 24 -5.973 5.602 1.094 1.00 0.00 C ATOM 340 O ALA A 24 -6.355 4.849 0.199 1.00 0.00 O ATOM 341 CB ALA A 24 -6.809 5.559 3.452 1.00 0.00 C ATOM 0 H ALA A 24 -4.428 6.035 3.820 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.768 3.979 2.469 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.787 5.248 3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.642 5.135 4.442 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.773 6.647 3.513 1.00 0.00 H new ATOM 347 N LEU A 25 -5.724 6.899 0.893 1.00 0.00 N ATOM 348 CA LEU A 25 -5.910 7.510 -0.415 1.00 0.00 C ATOM 349 C LEU A 25 -4.886 6.966 -1.403 1.00 0.00 C ATOM 350 O LEU A 25 -5.217 6.631 -2.542 1.00 0.00 O ATOM 351 CB LEU A 25 -5.783 9.031 -0.300 1.00 0.00 C ATOM 352 CG LEU A 25 -6.724 9.833 -1.198 1.00 0.00 C ATOM 353 CD1 LEU A 25 -6.649 11.310 -0.857 1.00 0.00 C ATOM 354 CD2 LEU A 25 -6.408 9.618 -2.670 1.00 0.00 C ATOM 0 H LEU A 25 -5.396 7.538 1.617 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.907 7.265 -0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.964 9.317 0.736 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.756 9.312 -0.534 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.738 9.476 -1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.325 11.868 -1.505 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.939 11.458 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.629 11.666 -1.004 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.097 10.203 -3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.385 9.935 -2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.516 8.561 -2.915 1.00 0.00 H new ATOM 366 N CYS A 26 -3.642 6.855 -0.959 1.00 0.00 N ATOM 367 CA CYS A 26 -2.572 6.390 -1.830 1.00 0.00 C ATOM 368 C CYS A 26 -2.763 4.913 -2.186 1.00 0.00 C ATOM 369 O CYS A 26 -2.342 4.471 -3.248 1.00 0.00 O ATOM 370 CB CYS A 26 -1.195 6.656 -1.198 1.00 0.00 C ATOM 371 SG CYS A 26 -1.013 8.366 -0.597 1.00 0.00 S ATOM 0 H CYS A 26 -3.350 7.079 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.615 6.956 -2.761 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.042 5.966 -0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.417 6.449 -1.933 1.00 0.00 H new ATOM 376 N ALA A 27 -3.450 4.162 -1.324 1.00 0.00 N ATOM 377 CA ALA A 27 -3.773 2.767 -1.616 1.00 0.00 C ATOM 378 C ALA A 27 -4.733 2.672 -2.784 1.00 0.00 C ATOM 379 O ALA A 27 -4.698 1.731 -3.572 1.00 0.00 O ATOM 380 CB ALA A 27 -4.359 2.078 -0.393 1.00 0.00 C ATOM 0 H ALA A 27 -3.792 4.495 -0.423 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.848 2.258 -1.886 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.591 1.041 -0.636 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.636 2.107 0.422 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.271 2.592 -0.088 1.00 0.00 H new ATOM 386 N THR A 28 -5.546 3.689 -2.903 1.00 0.00 N ATOM 387 CA THR A 28 -6.567 3.762 -3.939 1.00 0.00 C ATOM 388 C THR A 28 -5.945 4.071 -5.299 1.00 0.00 C ATOM 389 O THR A 28 -6.479 3.702 -6.346 1.00 0.00 O ATOM 390 CB THR A 28 -7.602 4.852 -3.597 1.00 0.00 C ATOM 391 OG1 THR A 28 -8.104 4.644 -2.271 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.764 4.855 -4.584 1.00 0.00 C ATOM 0 H THR A 28 -5.526 4.500 -2.284 1.00 0.00 H new ATOM 0 HA THR A 28 -7.061 2.791 -3.987 1.00 0.00 H new ATOM 0 HB THR A 28 -7.101 5.818 -3.661 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.401 4.849 -1.619 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.472 5.637 -4.310 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.387 5.043 -5.589 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.265 3.887 -4.560 1.00 0.00 H new ATOM 400 N TYR A 29 -4.795 4.728 -5.274 1.00 0.00 N ATOM 401 CA TYR A 29 -4.170 5.204 -6.492 1.00 0.00 C ATOM 402 C TYR A 29 -3.030 4.282 -6.882 1.00 0.00 C ATOM 403 O TYR A 29 -2.936 3.821 -8.017 1.00 0.00 O ATOM 404 CB TYR A 29 -3.664 6.635 -6.287 1.00 0.00 C ATOM 405 CG TYR A 29 -2.818 7.155 -7.422 1.00 0.00 C ATOM 406 CD1 TYR A 29 -3.339 7.293 -8.701 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.493 7.510 -7.211 1.00 0.00 C ATOM 408 CE1 TYR A 29 -2.559 7.763 -9.742 1.00 0.00 C ATOM 409 CE2 TYR A 29 -0.711 7.983 -8.243 1.00 0.00 C ATOM 410 CZ TYR A 29 -1.246 8.107 -9.507 1.00 0.00 C ATOM 411 OH TYR A 29 -0.459 8.567 -10.538 1.00 0.00 O ATOM 0 H TYR A 29 -4.278 4.942 -4.421 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.902 5.206 -7.299 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.520 7.296 -6.153 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.083 6.675 -5.366 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.370 7.029 -8.886 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.068 7.414 -6.223 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.977 7.860 -10.733 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.318 8.256 -8.061 1.00 0.00 H new ATOM 0 HH TYR A 29 0.439 8.765 -10.200 1.00 0.00 H new ATOM 421 N THR A 30 -2.176 4.019 -5.916 1.00 0.00 N ATOM 422 CA THR A 30 -1.041 3.140 -6.094 1.00 0.00 C ATOM 423 C THR A 30 -1.482 1.706 -6.412 1.00 0.00 C ATOM 424 O THR A 30 -0.921 1.061 -7.301 1.00 0.00 O ATOM 425 CB THR A 30 -0.175 3.166 -4.826 1.00 0.00 C ATOM 426 OG1 THR A 30 0.316 4.495 -4.597 1.00 0.00 O ATOM 427 CG2 THR A 30 0.980 2.208 -4.935 1.00 0.00 C ATOM 0 H THR A 30 -2.251 4.412 -4.978 1.00 0.00 H new ATOM 0 HA THR A 30 -0.458 3.496 -6.944 1.00 0.00 H new ATOM 0 HB THR A 30 -0.796 2.856 -3.986 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.148 4.627 -5.098 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.574 2.249 -4.022 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.601 1.196 -5.076 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.603 2.484 -5.786 1.00 0.00 H new ATOM 435 N GLY A 31 -2.497 1.217 -5.707 1.00 0.00 N ATOM 436 CA GLY A 31 -2.978 -0.133 -5.949 1.00 0.00 C ATOM 437 C GLY A 31 -2.734 -1.056 -4.772 1.00 0.00 C ATOM 438 O GLY A 31 -2.924 -2.268 -4.873 1.00 0.00 O ATOM 0 H GLY A 31 -2.993 1.727 -4.976 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.046 -0.101 -6.166 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.485 -0.538 -6.833 1.00 0.00 H new ATOM 442 N CYS A 32 -2.305 -0.482 -3.659 1.00 0.00 N ATOM 443 CA CYS A 32 -2.095 -1.244 -2.435 1.00 0.00 C ATOM 444 C CYS A 32 -3.424 -1.425 -1.713 1.00 0.00 C ATOM 445 O CYS A 32 -4.391 -0.722 -2.006 1.00 0.00 O ATOM 446 CB CYS A 32 -1.091 -0.523 -1.533 1.00 0.00 C ATOM 447 SG CYS A 32 0.498 -0.153 -2.349 1.00 0.00 S ATOM 0 H CYS A 32 -2.094 0.513 -3.577 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.691 -2.225 -2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.535 0.409 -1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.902 -1.136 -0.652 1.00 0.00 H new ATOM 452 N ILE A 33 -3.482 -2.360 -0.779 1.00 0.00 N ATOM 453 CA ILE A 33 -4.727 -2.629 -0.076 1.00 0.00 C ATOM 454 C ILE A 33 -4.542 -2.580 1.435 1.00 0.00 C ATOM 455 O ILE A 33 -3.499 -2.983 1.961 1.00 0.00 O ATOM 456 CB ILE A 33 -5.331 -3.999 -0.469 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.306 -5.119 -0.254 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.816 -3.980 -1.914 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.850 -6.506 -0.525 1.00 0.00 C ATOM 0 H ILE A 33 -2.693 -2.939 -0.492 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.419 -1.842 -0.376 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.190 -4.193 0.173 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.448 -4.943 -0.902 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.944 -5.075 0.773 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.237 -4.953 -2.169 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.580 -3.212 -2.031 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.978 -3.762 -2.576 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.067 -7.244 -0.352 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.690 -6.704 0.141 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.185 -6.569 -1.560 1.00 0.00 H new ATOM 471 N ILE A 34 -5.556 -2.070 2.120 1.00 0.00 N ATOM 472 CA ILE A 34 -5.554 -2.005 3.573 1.00 0.00 C ATOM 473 C ILE A 34 -6.501 -3.045 4.149 1.00 0.00 C ATOM 474 O ILE A 34 -7.707 -3.013 3.899 1.00 0.00 O ATOM 475 CB ILE A 34 -5.969 -0.611 4.084 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.100 0.462 3.434 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.846 -0.546 5.602 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.487 1.874 3.812 1.00 0.00 C ATOM 0 H ILE A 34 -6.398 -1.692 1.686 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.534 -2.205 3.902 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.010 -0.432 3.814 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.060 0.293 3.714 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.159 0.357 2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.142 0.444 5.949 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.495 -1.297 6.052 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.813 -0.738 5.892 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.824 2.579 3.311 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.516 2.063 3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.400 1.998 4.891 1.00 0.00 H new ATOM 490 N ILE A 35 -5.942 -3.959 4.919 1.00 0.00 N ATOM 491 CA ILE A 35 -6.708 -5.039 5.522 1.00 0.00 C ATOM 492 C ILE A 35 -6.442 -5.125 7.022 1.00 0.00 C ATOM 493 O ILE A 35 -5.344 -4.801 7.486 1.00 0.00 O ATOM 494 CB ILE A 35 -6.374 -6.396 4.865 1.00 0.00 C ATOM 495 CG1 ILE A 35 -4.857 -6.623 4.862 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.935 -6.453 3.451 1.00 0.00 C ATOM 497 CD1 ILE A 35 -4.433 -7.952 4.278 1.00 0.00 C ATOM 0 H ILE A 35 -4.948 -3.976 5.145 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.762 -4.817 5.357 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.839 -7.193 5.446 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.382 -5.822 4.297 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.488 -6.554 5.885 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.691 -7.416 3.001 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.018 -6.332 3.484 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.498 -5.653 2.854 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.347 -8.035 4.313 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.877 -8.762 4.857 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.769 -8.019 3.243 1.00 0.00 H new ATOM 509 N PRO A 36 -7.449 -5.546 7.804 1.00 0.00 N ATOM 510 CA PRO A 36 -7.315 -5.706 9.255 1.00 0.00 C ATOM 511 C PRO A 36 -6.590 -6.998 9.636 1.00 0.00 C ATOM 512 O PRO A 36 -7.180 -7.916 10.215 1.00 0.00 O ATOM 513 CB PRO A 36 -8.766 -5.739 9.733 1.00 0.00 C ATOM 514 CG PRO A 36 -9.528 -6.315 8.590 1.00 0.00 C ATOM 515 CD PRO A 36 -8.811 -5.883 7.336 1.00 0.00 C ATOM 0 HA PRO A 36 -6.720 -4.911 9.704 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.874 -6.350 10.629 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.123 -4.740 9.984 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.568 -7.402 8.659 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.558 -5.957 8.591 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.792 -6.679 6.592 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.298 -5.025 6.873 1.00 0.00 H new ATOM 523 N GLY A 37 -5.311 -7.069 9.303 1.00 0.00 N ATOM 524 CA GLY A 37 -4.532 -8.245 9.591 1.00 0.00 C ATOM 525 C GLY A 37 -3.366 -8.384 8.644 1.00 0.00 C ATOM 526 O GLY A 37 -3.442 -7.972 7.488 1.00 0.00 O ATOM 0 H GLY A 37 -4.798 -6.323 8.834 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.165 -8.197 10.616 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.166 -9.129 9.520 1.00 0.00 H new ATOM 530 N ALA A 38 -2.292 -8.970 9.133 1.00 0.00 N ATOM 531 CA ALA A 38 -1.083 -9.166 8.344 1.00 0.00 C ATOM 532 C ALA A 38 -1.205 -10.405 7.458 1.00 0.00 C ATOM 533 O ALA A 38 -0.210 -11.045 7.118 1.00 0.00 O ATOM 534 CB ALA A 38 0.123 -9.285 9.264 1.00 0.00 C ATOM 0 H ALA A 38 -2.228 -9.325 10.087 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.949 -8.301 7.695 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.023 -9.431 8.667 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.223 -8.373 9.853 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -0.012 -10.136 9.932 1.00 0.00 H new ATOM 540 N THR A 39 -2.431 -10.708 7.053 1.00 0.00 N ATOM 541 CA THR A 39 -2.717 -11.897 6.264 1.00 0.00 C ATOM 542 C THR A 39 -2.497 -11.637 4.772 1.00 0.00 C ATOM 543 O THR A 39 -3.149 -12.232 3.908 1.00 0.00 O ATOM 544 CB THR A 39 -4.166 -12.346 6.487 1.00 0.00 C ATOM 545 OG1 THR A 39 -4.552 -12.097 7.847 1.00 0.00 O ATOM 546 CG2 THR A 39 -4.304 -13.823 6.181 1.00 0.00 C ATOM 0 H THR A 39 -3.251 -10.139 7.261 1.00 0.00 H new ATOM 0 HA THR A 39 -2.033 -12.681 6.589 1.00 0.00 H new ATOM 0 HB THR A 39 -4.816 -11.780 5.820 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.479 -12.385 7.982 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.336 -14.133 6.342 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.028 -14.007 5.143 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.647 -14.394 6.838 1.00 0.00 H new ATOM 554 N CYS A 40 -1.566 -10.754 4.483 1.00 0.00 N ATOM 555 CA CYS A 40 -1.235 -10.393 3.115 1.00 0.00 C ATOM 556 C CYS A 40 -0.555 -11.558 2.410 1.00 0.00 C ATOM 557 O CYS A 40 0.496 -12.028 2.851 1.00 0.00 O ATOM 558 CB CYS A 40 -0.320 -9.166 3.097 1.00 0.00 C ATOM 559 SG CYS A 40 -1.022 -7.700 3.921 1.00 0.00 S ATOM 0 H CYS A 40 -1.015 -10.264 5.188 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.158 -10.153 2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.623 -9.423 3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.091 -8.913 2.062 1.00 0.00 H new ATOM 564 N PRO A 41 -1.161 -12.059 1.321 1.00 0.00 N ATOM 565 CA PRO A 41 -0.584 -13.142 0.524 1.00 0.00 C ATOM 566 C PRO A 41 0.803 -12.781 -0.004 1.00 0.00 C ATOM 567 O PRO A 41 1.123 -11.602 -0.174 1.00 0.00 O ATOM 568 CB PRO A 41 -1.574 -13.327 -0.634 1.00 0.00 C ATOM 569 CG PRO A 41 -2.441 -12.115 -0.623 1.00 0.00 C ATOM 570 CD PRO A 41 -2.460 -11.618 0.793 1.00 0.00 C ATOM 0 HA PRO A 41 -0.445 -14.049 1.113 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.050 -13.425 -1.585 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.166 -14.233 -0.502 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.050 -11.352 -1.297 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.448 -12.355 -0.963 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.566 -10.534 0.838 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.290 -12.043 1.358 1.00 0.00 H new ATOM 578 N GLY A 42 1.599 -13.801 -0.301 1.00 0.00 N ATOM 579 CA GLY A 42 3.005 -13.609 -0.619 1.00 0.00 C ATOM 580 C GLY A 42 3.257 -12.823 -1.895 1.00 0.00 C ATOM 581 O GLY A 42 4.399 -12.460 -2.181 1.00 0.00 O ATOM 0 H GLY A 42 1.291 -14.773 -0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.486 -13.093 0.212 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.482 -14.585 -0.708 1.00 0.00 H new ATOM 585 N ASP A 43 2.211 -12.549 -2.664 1.00 0.00 N ATOM 586 CA ASP A 43 2.368 -11.810 -3.907 1.00 0.00 C ATOM 587 C ASP A 43 1.968 -10.362 -3.695 1.00 0.00 C ATOM 588 O ASP A 43 2.385 -9.467 -4.428 1.00 0.00 O ATOM 589 CB ASP A 43 1.521 -12.438 -5.014 1.00 0.00 C ATOM 590 CG ASP A 43 1.697 -11.738 -6.348 1.00 0.00 C ATOM 591 OD1 ASP A 43 2.782 -11.872 -6.954 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.749 -11.072 -6.805 1.00 0.00 O ATOM 0 H ASP A 43 1.253 -12.825 -2.450 1.00 0.00 H new ATOM 0 HA ASP A 43 3.414 -11.850 -4.212 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.790 -13.489 -5.121 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.470 -12.405 -4.726 1.00 0.00 H new ATOM 597 N TYR A 44 1.177 -10.141 -2.657 1.00 0.00 N ATOM 598 CA TYR A 44 0.669 -8.815 -2.350 1.00 0.00 C ATOM 599 C TYR A 44 1.353 -8.270 -1.107 1.00 0.00 C ATOM 600 O TYR A 44 0.974 -7.232 -0.575 1.00 0.00 O ATOM 601 CB TYR A 44 -0.846 -8.869 -2.147 1.00 0.00 C ATOM 602 CG TYR A 44 -1.600 -9.385 -3.354 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.151 -9.120 -4.637 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.760 -10.132 -3.209 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.833 -9.579 -5.744 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.452 -10.596 -4.313 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.982 -10.315 -5.579 1.00 0.00 C ATOM 608 OH TYR A 44 -3.663 -10.770 -6.684 1.00 0.00 O ATOM 0 H TYR A 44 0.872 -10.868 -2.010 1.00 0.00 H new ATOM 0 HA TYR A 44 0.885 -8.149 -3.185 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.067 -9.506 -1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.208 -7.870 -1.903 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.249 -8.542 -4.773 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.128 -10.355 -2.219 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.466 -9.361 -6.736 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.355 -11.175 -4.185 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.453 -11.274 -6.397 1.00 0.00 H new ATOM 618 N ALA A 45 2.364 -8.990 -0.655 1.00 0.00 N ATOM 619 CA ALA A 45 3.154 -8.584 0.495 1.00 0.00 C ATOM 620 C ALA A 45 4.573 -8.252 0.061 1.00 0.00 C ATOM 621 O ALA A 45 5.509 -8.308 0.858 1.00 0.00 O ATOM 622 CB ALA A 45 3.164 -9.689 1.543 1.00 0.00 C ATOM 0 H ALA A 45 2.661 -9.872 -1.074 1.00 0.00 H new ATOM 0 HA ALA A 45 2.706 -7.693 0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.759 -9.373 2.400 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.143 -9.893 1.866 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.597 -10.593 1.114 1.00 0.00 H new ATOM 628 N ASN A 46 4.724 -7.888 -1.205 1.00 0.00 N ATOM 629 CA ASN A 46 6.036 -7.613 -1.770 1.00 0.00 C ATOM 630 C ASN A 46 6.385 -6.142 -1.596 1.00 0.00 C ATOM 631 O ASN A 46 7.001 -5.801 -0.563 1.00 0.00 O ATOM 632 CB ASN A 46 6.073 -7.994 -3.250 1.00 0.00 C ATOM 633 CG ASN A 46 7.465 -7.877 -3.838 1.00 0.00 C ATOM 634 OD1 ASN A 46 8.467 -8.052 -3.140 1.00 0.00 O ATOM 635 ND2 ASN A 46 7.542 -7.595 -5.127 1.00 0.00 N ATOM 636 OXT ASN A 46 6.024 -5.334 -2.468 1.00 0.00 O ATOM 0 H ASN A 46 3.951 -7.776 -1.861 1.00 0.00 H new ATOM 0 HA ASN A 46 6.774 -8.215 -1.240 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.715 -9.017 -3.369 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.391 -7.351 -3.806 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.453 -7.515 -5.578 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.690 -7.457 -5.671 1.00 0.00 H new TER 643 ASN A 46