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+ 155:sc= 1.35 (180deg=1.24) USER MOD Single : A 1 THR OG1 : rot 163:sc= 0.961 USER MOD Single : A 2 THR OG1 : rot 39:sc= 1.2 USER MOD Single : A 6 SER OG : rot 180:sc= -0.178 USER MOD Single : A 11 SER OG : rot 24:sc= 0.595 USER MOD Single : A 12 ASN : amide:sc= 0.665 K(o=0.66,f=-0.12) USER MOD Single : A 14 ASN : amide:sc= 0.94 K(o=0.94,f=-0.018) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 77:sc= 0.981 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 :FLIP amide:sc= -0.754 F(o=-3.2!,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.265 -2.038 6.390 1.00 0.00 N ATOM 2 CA THR A 1 -5.963 -2.661 6.094 1.00 0.00 C ATOM 3 C THR A 1 -5.581 -2.417 4.637 1.00 0.00 C ATOM 4 O THR A 1 -6.395 -2.613 3.733 1.00 0.00 O ATOM 5 CB THR A 1 -6.016 -4.180 6.339 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.707 -4.460 7.564 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.614 -4.773 6.400 1.00 0.00 C ATOM 0 H1 THR A 1 -7.712 -2.531 7.189 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.123 -1.038 6.636 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.880 -2.105 5.554 1.00 0.00 H new ATOM 0 HA THR A 1 -5.221 -2.212 6.755 1.00 0.00 H new ATOM 0 HB THR A 1 -6.552 -4.636 5.506 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.982 -5.401 7.577 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.680 -5.847 6.574 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.100 -4.589 5.457 1.00 0.00 H new ATOM 0 HG23 THR A 1 -4.057 -4.308 7.213 1.00 0.00 H new ATOM 17 N THR A 2 -4.364 -1.962 4.413 1.00 0.00 N ATOM 18 CA THR A 2 -3.858 -1.803 3.067 1.00 0.00 C ATOM 19 C THR A 2 -2.567 -2.597 2.898 1.00 0.00 C ATOM 20 O THR A 2 -1.725 -2.641 3.796 1.00 0.00 O ATOM 21 CB THR A 2 -3.636 -0.315 2.713 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.290 -0.177 1.328 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.552 0.316 3.579 1.00 0.00 C ATOM 0 H THR A 2 -3.708 -1.696 5.147 1.00 0.00 H new ATOM 0 HA THR A 2 -4.607 -2.191 2.377 1.00 0.00 H new ATOM 0 HB THR A 2 -4.572 0.209 2.908 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.818 -0.807 0.794 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.426 1.362 3.299 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.842 0.253 4.628 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.612 -0.215 3.430 1.00 0.00 H new ATOM 31 N CYS A 3 -2.432 -3.244 1.758 1.00 0.00 N ATOM 32 CA CYS A 3 -1.278 -4.085 1.493 1.00 0.00 C ATOM 33 C CYS A 3 -0.743 -3.818 0.095 1.00 0.00 C ATOM 34 O CYS A 3 -1.518 -3.529 -0.820 1.00 0.00 O ATOM 35 CB CYS A 3 -1.646 -5.564 1.648 1.00 0.00 C ATOM 36 SG CYS A 3 -2.396 -5.987 3.260 1.00 0.00 S ATOM 0 H CYS A 3 -3.109 -3.204 0.996 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.500 -3.845 2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.340 -5.839 0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.748 -6.166 1.509 1.00 0.00 H new ATOM 41 N CYS A 4 0.570 -3.907 -0.066 1.00 0.00 N ATOM 42 CA CYS A 4 1.200 -3.641 -1.356 1.00 0.00 C ATOM 43 C CYS A 4 2.108 -4.804 -1.745 1.00 0.00 C ATOM 44 O CYS A 4 2.634 -5.500 -0.877 1.00 0.00 O ATOM 45 CB CYS A 4 2.013 -2.345 -1.290 1.00 0.00 C ATOM 46 SG CYS A 4 1.142 -0.957 -0.480 1.00 0.00 S ATOM 0 H CYS A 4 1.220 -4.161 0.678 1.00 0.00 H new ATOM 0 HA CYS A 4 0.421 -3.531 -2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.942 -2.539 -0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.285 -2.048 -2.303 1.00 0.00 H new ATOM 51 N PRO A 5 2.281 -5.055 -3.049 1.00 0.00 N ATOM 52 CA PRO A 5 3.161 -6.114 -3.529 1.00 0.00 C ATOM 53 C PRO A 5 4.625 -5.759 -3.366 1.00 0.00 C ATOM 54 O PRO A 5 5.007 -4.596 -3.463 1.00 0.00 O ATOM 55 CB PRO A 5 2.830 -6.254 -5.013 1.00 0.00 C ATOM 56 CG PRO A 5 1.646 -5.371 -5.258 1.00 0.00 C ATOM 57 CD PRO A 5 1.634 -4.348 -4.155 1.00 0.00 C ATOM 0 HA PRO A 5 3.007 -7.033 -2.963 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.676 -5.953 -5.631 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.603 -7.290 -5.266 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.718 -4.888 -6.233 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.723 -5.952 -5.257 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.180 -3.447 -4.433 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.620 -4.040 -3.900 1.00 0.00 H new ATOM 65 N SER A 6 5.427 -6.794 -3.193 1.00 0.00 N ATOM 66 CA SER A 6 6.844 -6.676 -2.884 1.00 0.00 C ATOM 67 C SER A 6 7.115 -5.734 -1.689 1.00 0.00 C ATOM 68 O SER A 6 6.207 -5.122 -1.126 1.00 0.00 O ATOM 69 CB SER A 6 7.576 -6.227 -4.147 1.00 0.00 C ATOM 70 OG SER A 6 8.953 -5.968 -3.916 1.00 0.00 O ATOM 0 H SER A 6 5.107 -7.760 -3.264 1.00 0.00 H new ATOM 0 HA SER A 6 7.222 -7.649 -2.569 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.478 -6.997 -4.913 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.101 -5.327 -4.537 1.00 0.00 H new ATOM 0 HG SER A 6 9.378 -5.686 -4.753 1.00 0.00 H new ATOM 76 N ILE A 7 8.378 -5.644 -1.298 1.00 0.00 N ATOM 77 CA ILE A 7 8.786 -4.815 -0.169 1.00 0.00 C ATOM 78 C ILE A 7 8.955 -3.364 -0.611 1.00 0.00 C ATOM 79 O ILE A 7 8.699 -2.428 0.151 1.00 0.00 O ATOM 80 CB ILE A 7 10.130 -5.311 0.418 1.00 0.00 C ATOM 81 CG1 ILE A 7 10.026 -6.776 0.844 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.575 -4.448 1.595 1.00 0.00 C ATOM 83 CD1 ILE A 7 9.142 -7.005 2.054 1.00 0.00 C ATOM 0 H ILE A 7 9.146 -6.140 -1.750 1.00 0.00 H new ATOM 0 HA ILE A 7 8.009 -4.884 0.592 1.00 0.00 H new ATOM 0 HB ILE A 7 10.883 -5.227 -0.366 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.640 -7.360 0.009 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.026 -7.153 1.061 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.522 -4.823 1.984 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.702 -3.418 1.263 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.820 -4.486 2.380 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.120 -8.068 2.293 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.538 -6.450 2.904 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.131 -6.661 1.836 1.00 0.00 H new ATOM 95 N VAL A 8 9.367 -3.193 -1.863 1.00 0.00 N ATOM 96 CA VAL A 8 9.730 -1.883 -2.394 1.00 0.00 C ATOM 97 C VAL A 8 8.514 -0.963 -2.495 1.00 0.00 C ATOM 98 O VAL A 8 8.622 0.255 -2.332 1.00 0.00 O ATOM 99 CB VAL A 8 10.394 -2.017 -3.784 1.00 0.00 C ATOM 100 CG1 VAL A 8 10.897 -0.670 -4.280 1.00 0.00 C ATOM 101 CG2 VAL A 8 11.528 -3.027 -3.735 1.00 0.00 C ATOM 0 H VAL A 8 9.459 -3.954 -2.536 1.00 0.00 H new ATOM 0 HA VAL A 8 10.442 -1.440 -1.698 1.00 0.00 H new ATOM 0 HB VAL A 8 9.642 -2.374 -4.487 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.360 -0.793 -5.259 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.061 0.024 -4.358 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.632 -0.275 -3.578 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.985 -3.109 -4.721 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.277 -2.698 -3.015 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.137 -3.999 -3.434 1.00 0.00 H new ATOM 111 N ALA A 9 7.356 -1.546 -2.762 1.00 0.00 N ATOM 112 CA ALA A 9 6.125 -0.776 -2.847 1.00 0.00 C ATOM 113 C ALA A 9 5.746 -0.195 -1.494 1.00 0.00 C ATOM 114 O ALA A 9 5.211 0.908 -1.417 1.00 0.00 O ATOM 115 CB ALA A 9 4.993 -1.630 -3.388 1.00 0.00 C ATOM 0 H ALA A 9 7.243 -2.547 -2.923 1.00 0.00 H new ATOM 0 HA ALA A 9 6.298 0.051 -3.536 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.082 -1.034 -3.443 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.252 -1.990 -4.384 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.831 -2.481 -2.726 1.00 0.00 H new ATOM 121 N ARG A 10 6.036 -0.925 -0.424 1.00 0.00 N ATOM 122 CA ARG A 10 5.699 -0.460 0.912 1.00 0.00 C ATOM 123 C ARG A 10 6.503 0.787 1.271 1.00 0.00 C ATOM 124 O ARG A 10 5.962 1.742 1.831 1.00 0.00 O ATOM 125 CB ARG A 10 5.947 -1.541 1.958 1.00 0.00 C ATOM 126 CG ARG A 10 5.412 -1.154 3.324 1.00 0.00 C ATOM 127 CD ARG A 10 5.895 -2.091 4.415 1.00 0.00 C ATOM 128 NE ARG A 10 5.193 -3.378 4.439 1.00 0.00 N ATOM 129 CZ ARG A 10 4.418 -3.769 5.451 1.00 0.00 C ATOM 130 NH1 ARG A 10 4.003 -2.891 6.358 1.00 0.00 N ATOM 131 NH2 ARG A 10 4.031 -5.031 5.546 1.00 0.00 N ATOM 0 H ARG A 10 6.500 -1.833 -0.456 1.00 0.00 H new ATOM 0 HA ARG A 10 4.637 -0.216 0.909 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.477 -2.470 1.636 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.017 -1.734 2.031 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.722 -0.136 3.559 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.322 -1.158 3.300 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.962 -2.271 4.281 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.773 -1.602 5.382 1.00 0.00 H new ATOM 0 HE ARG A 10 5.303 -4.005 3.642 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.277 -1.911 6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.410 -3.197 7.130 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.326 -5.709 4.843 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.438 -5.326 6.322 1.00 0.00 H new ATOM 145 N SER A 11 7.790 0.789 0.934 1.00 0.00 N ATOM 146 CA SER A 11 8.648 1.922 1.241 1.00 0.00 C ATOM 147 C SER A 11 8.264 3.129 0.396 1.00 0.00 C ATOM 148 O SER A 11 8.245 4.257 0.887 1.00 0.00 O ATOM 149 CB SER A 11 10.120 1.553 1.041 1.00 0.00 C ATOM 150 OG SER A 11 10.302 0.774 -0.127 1.00 0.00 O ATOM 0 H SER A 11 8.257 0.021 0.451 1.00 0.00 H new ATOM 0 HA SER A 11 8.509 2.188 2.289 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.718 2.461 0.971 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.479 1.000 1.909 1.00 0.00 H new ATOM 0 HG SER A 11 9.568 0.947 -0.753 1.00 0.00 H new ATOM 156 N ASN A 12 7.917 2.883 -0.865 1.00 0.00 N ATOM 157 CA ASN A 12 7.467 3.953 -1.752 1.00 0.00 C ATOM 158 C ASN A 12 6.182 4.575 -1.229 1.00 0.00 C ATOM 159 O ASN A 12 5.983 5.789 -1.315 1.00 0.00 O ATOM 160 CB ASN A 12 7.243 3.440 -3.178 1.00 0.00 C ATOM 161 CG ASN A 12 8.510 3.444 -4.008 1.00 0.00 C ATOM 162 OD1 ASN A 12 8.845 4.446 -4.636 1.00 0.00 O ATOM 163 ND2 ASN A 12 9.213 2.326 -4.032 1.00 0.00 N ATOM 0 H ASN A 12 7.938 1.958 -1.294 1.00 0.00 H new ATOM 0 HA ASN A 12 8.252 4.709 -1.775 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.844 2.426 -3.136 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.491 4.058 -3.668 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.068 2.273 -4.586 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.901 1.516 -3.497 1.00 0.00 H new ATOM 170 N PHE A 13 5.320 3.730 -0.680 1.00 0.00 N ATOM 171 CA PHE A 13 4.072 4.181 -0.083 1.00 0.00 C ATOM 172 C PHE A 13 4.352 5.105 1.105 1.00 0.00 C ATOM 173 O PHE A 13 3.700 6.137 1.270 1.00 0.00 O ATOM 174 CB PHE A 13 3.240 2.970 0.356 1.00 0.00 C ATOM 175 CG PHE A 13 1.788 3.277 0.605 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.918 3.479 -0.456 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.292 3.345 1.897 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.420 3.743 -0.232 1.00 0.00 C ATOM 179 CE2 PHE A 13 -0.044 3.612 2.126 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.901 3.808 1.059 1.00 0.00 C ATOM 0 H PHE A 13 5.465 2.721 -0.636 1.00 0.00 H new ATOM 0 HA PHE A 13 3.506 4.745 -0.824 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.310 2.198 -0.410 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.674 2.556 1.266 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.290 3.429 -1.469 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.957 3.188 2.734 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.088 3.898 -1.066 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.419 3.668 3.137 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.947 4.012 1.236 1.00 0.00 H new ATOM 190 N ASN A 14 5.342 4.740 1.916 1.00 0.00 N ATOM 191 CA ASN A 14 5.759 5.580 3.040 1.00 0.00 C ATOM 192 C ASN A 14 6.318 6.909 2.543 1.00 0.00 C ATOM 193 O ASN A 14 6.054 7.956 3.130 1.00 0.00 O ATOM 194 CB ASN A 14 6.808 4.870 3.906 1.00 0.00 C ATOM 195 CG ASN A 14 6.208 3.855 4.866 1.00 0.00 C ATOM 196 OD1 ASN A 14 5.824 4.192 5.984 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.134 2.601 4.446 1.00 0.00 N ATOM 0 H ASN A 14 5.869 3.872 1.818 1.00 0.00 H new ATOM 0 HA ASN A 14 4.876 5.770 3.651 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.524 4.367 3.257 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.363 5.615 4.476 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.749 1.880 5.057 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.462 2.356 3.512 1.00 0.00 H new ATOM 204 N VAL A 15 7.073 6.864 1.450 1.00 0.00 N ATOM 205 CA VAL A 15 7.653 8.075 0.875 1.00 0.00 C ATOM 206 C VAL A 15 6.559 9.052 0.441 1.00 0.00 C ATOM 207 O VAL A 15 6.692 10.261 0.614 1.00 0.00 O ATOM 208 CB VAL A 15 8.574 7.758 -0.324 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.078 9.036 -0.973 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.750 6.897 0.117 1.00 0.00 C ATOM 0 H VAL A 15 7.298 6.006 0.946 1.00 0.00 H new ATOM 0 HA VAL A 15 8.257 8.538 1.655 1.00 0.00 H new ATOM 0 HB VAL A 15 7.990 7.205 -1.059 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.724 8.786 -1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.231 9.623 -1.328 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.641 9.617 -0.243 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.387 6.684 -0.741 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.326 7.429 0.874 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.379 5.961 0.534 1.00 0.00 H new ATOM 220 N CYS A 16 5.478 8.517 -0.114 1.00 0.00 N ATOM 221 CA CYS A 16 4.329 9.324 -0.510 1.00 0.00 C ATOM 222 C CYS A 16 3.810 10.184 0.646 1.00 0.00 C ATOM 223 O CYS A 16 3.569 11.382 0.490 1.00 0.00 O ATOM 224 CB CYS A 16 3.211 8.410 -1.007 1.00 0.00 C ATOM 225 SG CYS A 16 1.618 9.257 -1.222 1.00 0.00 S ATOM 0 H CYS A 16 5.373 7.520 -0.301 1.00 0.00 H new ATOM 0 HA CYS A 16 4.651 9.995 -1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.510 7.969 -1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.084 7.589 -0.301 1.00 0.00 H new ATOM 230 N ARG A 17 3.663 9.575 1.811 1.00 0.00 N ATOM 231 CA ARG A 17 3.048 10.242 2.949 1.00 0.00 C ATOM 232 C ARG A 17 4.092 10.919 3.832 1.00 0.00 C ATOM 233 O ARG A 17 3.796 11.348 4.948 1.00 0.00 O ATOM 234 CB ARG A 17 2.221 9.237 3.752 1.00 0.00 C ATOM 235 CG ARG A 17 1.024 8.690 2.979 1.00 0.00 C ATOM 236 CD ARG A 17 0.243 7.670 3.790 1.00 0.00 C ATOM 237 NE ARG A 17 -0.247 8.214 5.058 1.00 0.00 N ATOM 238 CZ ARG A 17 -0.495 7.471 6.135 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.173 6.188 6.146 1.00 0.00 N ATOM 240 NH2 ARG A 17 -1.050 8.019 7.210 1.00 0.00 N ATOM 0 H ARG A 17 3.962 8.617 1.995 1.00 0.00 H new ATOM 0 HA ARG A 17 2.389 11.025 2.574 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.861 8.408 4.053 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.868 9.715 4.666 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.366 9.513 2.700 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.369 8.230 2.053 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.602 7.313 3.201 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.878 6.807 3.990 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.408 9.219 5.120 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.266 5.765 5.328 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.364 5.621 6.972 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.287 9.011 7.212 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.239 7.448 8.034 1.00 0.00 H new ATOM 254 N LEU A 18 5.317 11.010 3.336 1.00 0.00 N ATOM 255 CA LEU A 18 6.377 11.692 4.067 1.00 0.00 C ATOM 256 C LEU A 18 6.193 13.221 3.986 1.00 0.00 C ATOM 257 O LEU A 18 6.135 13.883 5.022 1.00 0.00 O ATOM 258 CB LEU A 18 7.763 11.248 3.552 1.00 0.00 C ATOM 259 CG LEU A 18 8.966 11.620 4.431 1.00 0.00 C ATOM 260 CD1 LEU A 18 10.158 10.744 4.083 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.344 13.079 4.251 1.00 0.00 C ATOM 0 H LEU A 18 5.602 10.623 2.436 1.00 0.00 H new ATOM 0 HA LEU A 18 6.317 11.413 5.119 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.751 10.165 3.428 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.915 11.680 2.563 1.00 0.00 H new ATOM 0 HG LEU A 18 8.683 11.459 5.471 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.006 11.016 4.712 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.902 9.698 4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.422 10.889 3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.199 13.314 4.885 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.605 13.261 3.208 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.500 13.710 4.530 1.00 0.00 H new ATOM 273 N PRO A 19 6.097 13.817 2.772 1.00 0.00 N ATOM 274 CA PRO A 19 5.841 15.254 2.639 1.00 0.00 C ATOM 275 C PRO A 19 4.374 15.597 2.882 1.00 0.00 C ATOM 276 O PRO A 19 4.057 16.595 3.530 1.00 0.00 O ATOM 277 CB PRO A 19 6.233 15.550 1.191 1.00 0.00 C ATOM 278 CG PRO A 19 5.980 14.278 0.465 1.00 0.00 C ATOM 279 CD PRO A 19 6.247 13.168 1.450 1.00 0.00 C ATOM 0 HA PRO A 19 6.396 15.843 3.369 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.640 16.366 0.779 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.279 15.847 1.117 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.954 14.236 0.101 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.631 14.191 -0.405 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.541 12.347 1.326 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.246 12.752 1.321 1.00 0.00 H new ATOM 287 N GLY A 20 3.483 14.765 2.357 1.00 0.00 N ATOM 288 CA GLY A 20 2.066 14.982 2.550 1.00 0.00 C ATOM 289 C GLY A 20 1.258 14.768 1.288 1.00 0.00 C ATOM 290 O GLY A 20 0.409 15.587 0.947 1.00 0.00 O ATOM 0 H GLY A 20 3.719 13.943 1.801 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.703 14.308 3.326 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.905 15.998 2.910 1.00 0.00 H new ATOM 294 N THR A 21 1.526 13.679 0.586 1.00 0.00 N ATOM 295 CA THR A 21 0.744 13.330 -0.590 1.00 0.00 C ATOM 296 C THR A 21 -0.390 12.388 -0.187 1.00 0.00 C ATOM 297 O THR A 21 -0.188 11.511 0.655 1.00 0.00 O ATOM 298 CB THR A 21 1.637 12.669 -1.665 1.00 0.00 C ATOM 299 OG1 THR A 21 2.746 13.529 -1.963 1.00 0.00 O ATOM 300 CG2 THR A 21 0.860 12.394 -2.945 1.00 0.00 C ATOM 0 H THR A 21 2.275 13.024 0.808 1.00 0.00 H new ATOM 0 HA THR A 21 0.322 14.240 -1.016 1.00 0.00 H new ATOM 0 HB THR A 21 1.991 11.718 -1.268 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.312 13.109 -2.643 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.519 11.929 -3.678 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.028 11.724 -2.729 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.476 13.332 -3.346 1.00 0.00 H new ATOM 308 N PRO A 22 -1.609 12.592 -0.736 1.00 0.00 N ATOM 309 CA PRO A 22 -2.765 11.737 -0.445 1.00 0.00 C ATOM 310 C PRO A 22 -2.449 10.244 -0.516 1.00 0.00 C ATOM 311 O PRO A 22 -2.033 9.723 -1.554 1.00 0.00 O ATOM 312 CB PRO A 22 -3.768 12.121 -1.526 1.00 0.00 C ATOM 313 CG PRO A 22 -3.454 13.542 -1.839 1.00 0.00 C ATOM 314 CD PRO A 22 -1.966 13.694 -1.656 1.00 0.00 C ATOM 0 HA PRO A 22 -3.124 11.889 0.573 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.663 11.488 -2.407 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.793 12.010 -1.174 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.748 13.790 -2.859 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.998 14.216 -1.177 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.436 13.611 -2.605 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.712 14.666 -1.233 1.00 0.00 H new ATOM 322 N GLU A 23 -2.675 9.575 0.607 1.00 0.00 N ATOM 323 CA GLU A 23 -2.443 8.142 0.756 1.00 0.00 C ATOM 324 C GLU A 23 -3.127 7.350 -0.361 1.00 0.00 C ATOM 325 O GLU A 23 -2.496 6.530 -1.033 1.00 0.00 O ATOM 326 CB GLU A 23 -2.988 7.701 2.119 1.00 0.00 C ATOM 327 CG GLU A 23 -2.904 6.208 2.377 1.00 0.00 C ATOM 328 CD GLU A 23 -3.575 5.811 3.678 1.00 0.00 C ATOM 329 OE1 GLU A 23 -4.822 5.863 3.742 1.00 0.00 O ATOM 330 OE2 GLU A 23 -2.861 5.451 4.630 1.00 0.00 O ATOM 0 H GLU A 23 -3.030 10.019 1.454 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.373 7.945 0.692 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.439 8.224 2.902 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.030 8.013 2.198 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.371 5.672 1.551 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.858 5.904 2.403 1.00 0.00 H new ATOM 337 N ALA A 24 -4.413 7.625 -0.568 1.00 0.00 N ATOM 338 CA ALA A 24 -5.213 6.897 -1.553 1.00 0.00 C ATOM 339 C ALA A 24 -4.683 7.103 -2.966 1.00 0.00 C ATOM 340 O ALA A 24 -4.645 6.168 -3.764 1.00 0.00 O ATOM 341 CB ALA A 24 -6.671 7.326 -1.476 1.00 0.00 C ATOM 0 H ALA A 24 -4.926 8.349 -0.065 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.140 5.836 -1.317 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.252 6.775 -2.215 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.060 7.117 -0.479 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.747 8.394 -1.678 1.00 0.00 H new ATOM 347 N LEU A 25 -4.282 8.334 -3.265 1.00 0.00 N ATOM 348 CA LEU A 25 -3.731 8.684 -4.563 1.00 0.00 C ATOM 349 C LEU A 25 -2.543 7.786 -4.899 1.00 0.00 C ATOM 350 O LEU A 25 -2.435 7.257 -6.005 1.00 0.00 O ATOM 351 CB LEU A 25 -3.297 10.153 -4.535 1.00 0.00 C ATOM 352 CG LEU A 25 -3.337 10.888 -5.873 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.114 12.375 -5.661 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.300 10.339 -6.837 1.00 0.00 C ATOM 0 H LEU A 25 -4.331 9.116 -2.612 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.490 8.540 -5.332 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.935 10.687 -3.831 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.280 10.204 -4.145 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.322 10.731 -6.312 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.145 12.888 -6.622 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.896 12.771 -5.013 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.141 12.534 -5.196 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.355 10.884 -7.779 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.305 10.457 -6.407 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.494 9.282 -7.017 1.00 0.00 H new ATOM 366 N CYS A 26 -1.661 7.609 -3.932 1.00 0.00 N ATOM 367 CA CYS A 26 -0.465 6.814 -4.141 1.00 0.00 C ATOM 368 C CYS A 26 -0.791 5.326 -4.180 1.00 0.00 C ATOM 369 O CYS A 26 -0.184 4.584 -4.945 1.00 0.00 O ATOM 370 CB CYS A 26 0.571 7.138 -3.071 1.00 0.00 C ATOM 371 SG CYS A 26 1.136 8.862 -3.142 1.00 0.00 S ATOM 0 H CYS A 26 -1.750 8.004 -2.996 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.041 7.070 -5.112 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.146 6.940 -2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.428 6.474 -3.188 1.00 0.00 H new ATOM 376 N ALA A 27 -1.782 4.904 -3.392 1.00 0.00 N ATOM 377 CA ALA A 27 -2.209 3.503 -3.377 1.00 0.00 C ATOM 378 C ALA A 27 -2.561 3.016 -4.779 1.00 0.00 C ATOM 379 O ALA A 27 -2.283 1.870 -5.141 1.00 0.00 O ATOM 380 CB ALA A 27 -3.399 3.315 -2.449 1.00 0.00 C ATOM 0 H ALA A 27 -2.303 5.510 -2.758 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.373 2.908 -3.008 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.701 2.268 -2.452 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.121 3.610 -1.437 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.229 3.933 -2.792 1.00 0.00 H new ATOM 386 N THR A 28 -3.168 3.893 -5.564 1.00 0.00 N ATOM 387 CA THR A 28 -3.530 3.576 -6.937 1.00 0.00 C ATOM 388 C THR A 28 -2.291 3.289 -7.789 1.00 0.00 C ATOM 389 O THR A 28 -2.279 2.360 -8.598 1.00 0.00 O ATOM 390 CB THR A 28 -4.307 4.743 -7.573 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.360 5.174 -6.699 1.00 0.00 O ATOM 392 CG2 THR A 28 -4.891 4.335 -8.917 1.00 0.00 C ATOM 0 H THR A 28 -3.422 4.836 -5.271 1.00 0.00 H new ATOM 0 HA THR A 28 -4.156 2.684 -6.908 1.00 0.00 H new ATOM 0 HB THR A 28 -3.611 5.567 -7.730 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.846 5.917 -7.114 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.436 5.175 -9.347 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.085 4.042 -9.590 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.571 3.495 -8.778 1.00 0.00 H new ATOM 400 N TYR A 29 -1.243 4.080 -7.583 1.00 0.00 N ATOM 401 CA TYR A 29 -0.048 3.996 -8.414 1.00 0.00 C ATOM 402 C TYR A 29 0.853 2.866 -7.948 1.00 0.00 C ATOM 403 O TYR A 29 1.434 2.141 -8.754 1.00 0.00 O ATOM 404 CB TYR A 29 0.722 5.315 -8.373 1.00 0.00 C ATOM 405 CG TYR A 29 1.500 5.599 -9.638 1.00 0.00 C ATOM 406 CD1 TYR A 29 0.848 6.009 -10.795 1.00 0.00 C ATOM 407 CD2 TYR A 29 2.881 5.458 -9.681 1.00 0.00 C ATOM 408 CE1 TYR A 29 1.552 6.273 -11.955 1.00 0.00 C ATOM 409 CE2 TYR A 29 3.591 5.722 -10.840 1.00 0.00 C ATOM 410 CZ TYR A 29 2.921 6.128 -11.973 1.00 0.00 C ATOM 411 OH TYR A 29 3.620 6.394 -13.131 1.00 0.00 O ATOM 0 H TYR A 29 -1.197 4.786 -6.848 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.363 3.796 -9.438 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.021 6.131 -8.196 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.411 5.298 -7.528 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.226 6.123 -10.788 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.410 5.137 -8.796 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.030 6.592 -12.845 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.665 5.610 -10.856 1.00 0.00 H new ATOM 0 HH TYR A 29 4.576 6.245 -12.977 1.00 0.00 H new ATOM 421 N THR A 30 0.938 2.706 -6.638 1.00 0.00 N ATOM 422 CA THR A 30 1.844 1.748 -6.040 1.00 0.00 C ATOM 423 C THR A 30 1.236 0.346 -6.069 1.00 0.00 C ATOM 424 O THR A 30 1.890 -0.638 -5.728 1.00 0.00 O ATOM 425 CB THR A 30 2.192 2.175 -4.600 1.00 0.00 C ATOM 426 OG1 THR A 30 2.419 3.589 -4.577 1.00 0.00 O ATOM 427 CG2 THR A 30 3.450 1.487 -4.115 1.00 0.00 C ATOM 0 H THR A 30 0.383 3.235 -5.965 1.00 0.00 H new ATOM 0 HA THR A 30 2.766 1.723 -6.620 1.00 0.00 H new ATOM 0 HB THR A 30 1.362 1.897 -3.951 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.559 4.059 -4.604 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.671 1.808 -3.097 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.304 0.407 -4.132 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.283 1.750 -4.767 1.00 0.00 H new ATOM 435 N GLY A 31 -0.016 0.265 -6.505 1.00 0.00 N ATOM 436 CA GLY A 31 -0.669 -1.016 -6.650 1.00 0.00 C ATOM 437 C GLY A 31 -1.050 -1.619 -5.324 1.00 0.00 C ATOM 438 O GLY A 31 -0.989 -2.832 -5.149 1.00 0.00 O ATOM 0 H GLY A 31 -0.590 1.069 -6.761 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.563 -0.898 -7.263 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.007 -1.700 -7.181 1.00 0.00 H new ATOM 442 N CYS A 32 -1.457 -0.777 -4.391 1.00 0.00 N ATOM 443 CA CYS A 32 -1.804 -1.241 -3.061 1.00 0.00 C ATOM 444 C CYS A 32 -3.304 -1.502 -2.973 1.00 0.00 C ATOM 445 O CYS A 32 -4.101 -0.783 -3.577 1.00 0.00 O ATOM 446 CB CYS A 32 -1.373 -0.209 -2.017 1.00 0.00 C ATOM 447 SG CYS A 32 0.418 0.144 -2.022 1.00 0.00 S ATOM 0 H CYS A 32 -1.555 0.229 -4.530 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.279 -2.175 -2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.917 0.719 -2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.660 -0.565 -1.028 1.00 0.00 H new ATOM 452 N ILE A 33 -3.688 -2.531 -2.228 1.00 0.00 N ATOM 453 CA ILE A 33 -5.097 -2.881 -2.092 1.00 0.00 C ATOM 454 C ILE A 33 -5.671 -2.313 -0.800 1.00 0.00 C ATOM 455 O ILE A 33 -4.938 -2.055 0.159 1.00 0.00 O ATOM 456 CB ILE A 33 -5.326 -4.407 -2.117 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.556 -5.084 -0.975 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.921 -4.985 -3.470 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.841 -6.564 -0.836 1.00 0.00 C ATOM 0 H ILE A 33 -3.048 -3.135 -1.711 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.609 -2.444 -2.949 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.388 -4.603 -1.970 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.487 -4.943 -1.137 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.804 -4.587 -0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.089 -6.062 -3.471 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.519 -4.524 -4.256 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.865 -4.782 -3.651 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.260 -6.970 -0.008 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.903 -6.713 -0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.566 -7.076 -1.758 1.00 0.00 H new ATOM 471 N ILE A 34 -6.981 -2.106 -0.783 1.00 0.00 N ATOM 472 CA ILE A 34 -7.647 -1.517 0.366 1.00 0.00 C ATOM 473 C ILE A 34 -8.799 -2.393 0.835 1.00 0.00 C ATOM 474 O ILE A 34 -9.822 -2.508 0.160 1.00 0.00 O ATOM 475 CB ILE A 34 -8.193 -0.116 0.043 1.00 0.00 C ATOM 476 CG1 ILE A 34 -7.097 0.757 -0.564 1.00 0.00 C ATOM 477 CG2 ILE A 34 -8.753 0.533 1.303 1.00 0.00 C ATOM 478 CD1 ILE A 34 -7.622 2.047 -1.148 1.00 0.00 C ATOM 0 H ILE A 34 -7.604 -2.339 -1.556 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.901 -1.437 1.156 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.997 -0.215 -0.686 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.358 0.987 0.203 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.583 0.195 -1.344 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.137 1.524 1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.560 -0.082 1.701 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.963 0.621 2.049 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.794 2.622 -1.563 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.340 1.824 -1.937 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.111 2.628 -0.366 1.00 0.00 H new ATOM 490 N ILE A 35 -8.620 -3.016 1.983 1.00 0.00 N ATOM 491 CA ILE A 35 -9.669 -3.824 2.581 1.00 0.00 C ATOM 492 C ILE A 35 -10.086 -3.239 3.928 1.00 0.00 C ATOM 493 O ILE A 35 -9.240 -2.852 4.734 1.00 0.00 O ATOM 494 CB ILE A 35 -9.234 -5.300 2.746 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.873 -5.393 3.447 1.00 0.00 C ATOM 496 CG2 ILE A 35 -9.185 -5.985 1.387 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.405 -6.813 3.690 1.00 0.00 C ATOM 0 H ILE A 35 -7.756 -2.979 2.523 1.00 0.00 H new ATOM 0 HA ILE A 35 -10.524 -3.807 1.905 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.968 -5.810 3.370 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.128 -4.873 2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.931 -4.871 4.402 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.878 -7.023 1.514 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -10.173 -5.952 0.927 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.469 -5.471 0.746 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.436 -6.796 4.189 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.128 -7.332 4.319 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.313 -7.334 2.737 1.00 0.00 H new ATOM 509 N PRO A 36 -11.401 -3.135 4.172 1.00 0.00 N ATOM 510 CA PRO A 36 -11.941 -2.555 5.408 1.00 0.00 C ATOM 511 C PRO A 36 -11.529 -3.334 6.653 1.00 0.00 C ATOM 512 O PRO A 36 -11.429 -2.776 7.745 1.00 0.00 O ATOM 513 CB PRO A 36 -13.459 -2.632 5.224 1.00 0.00 C ATOM 514 CG PRO A 36 -13.668 -2.805 3.760 1.00 0.00 C ATOM 515 CD PRO A 36 -12.469 -3.550 3.248 1.00 0.00 C ATOM 0 HA PRO A 36 -11.567 -1.543 5.562 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.881 -3.467 5.783 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.946 -1.727 5.587 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.585 -3.360 3.561 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.766 -1.839 3.264 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.625 -4.629 3.270 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.237 -3.282 2.217 1.00 0.00 H new ATOM 523 N GLY A 37 -11.289 -4.623 6.481 1.00 0.00 N ATOM 524 CA GLY A 37 -10.918 -5.460 7.596 1.00 0.00 C ATOM 525 C GLY A 37 -10.118 -6.656 7.144 1.00 0.00 C ATOM 526 O GLY A 37 -9.920 -6.835 5.939 1.00 0.00 O ATOM 0 H GLY A 37 -11.345 -5.105 5.584 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.335 -4.879 8.311 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.816 -5.796 8.115 1.00 0.00 H new ATOM 530 N ALA A 38 -9.661 -7.459 8.106 1.00 0.00 N ATOM 531 CA ALA A 38 -8.860 -8.645 7.845 1.00 0.00 C ATOM 532 C ALA A 38 -7.439 -8.264 7.459 1.00 0.00 C ATOM 533 O ALA A 38 -7.175 -7.166 6.968 1.00 0.00 O ATOM 534 CB ALA A 38 -9.501 -9.541 6.787 1.00 0.00 C ATOM 0 H ALA A 38 -9.841 -7.298 9.097 1.00 0.00 H new ATOM 0 HA ALA A 38 -8.817 -9.222 8.769 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.872 -10.415 6.621 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -10.485 -9.862 7.129 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.604 -8.986 5.854 1.00 0.00 H new ATOM 540 N THR A 39 -6.526 -9.164 7.741 1.00 0.00 N ATOM 541 CA THR A 39 -5.132 -8.982 7.383 1.00 0.00 C ATOM 542 C THR A 39 -4.808 -9.768 6.116 1.00 0.00 C ATOM 543 O THR A 39 -5.491 -10.740 5.785 1.00 0.00 O ATOM 544 CB THR A 39 -4.191 -9.423 8.530 1.00 0.00 C ATOM 545 OG1 THR A 39 -2.848 -9.016 8.247 1.00 0.00 O ATOM 546 CG2 THR A 39 -4.235 -10.931 8.740 1.00 0.00 C ATOM 0 H THR A 39 -6.724 -10.041 8.223 1.00 0.00 H new ATOM 0 HA THR A 39 -4.971 -7.919 7.202 1.00 0.00 H new ATOM 0 HB THR A 39 -4.535 -8.942 9.445 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.260 -9.298 8.979 1.00 0.00 H new ATOM 0 HG21 THR A 39 -3.562 -11.205 9.553 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.251 -11.234 8.992 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.923 -11.435 7.825 1.00 0.00 H new ATOM 554 N CYS A 40 -3.772 -9.346 5.408 1.00 0.00 N ATOM 555 CA CYS A 40 -3.375 -10.004 4.173 1.00 0.00 C ATOM 556 C CYS A 40 -2.460 -11.190 4.466 1.00 0.00 C ATOM 557 O CYS A 40 -1.658 -11.150 5.399 1.00 0.00 O ATOM 558 CB CYS A 40 -2.674 -9.012 3.232 1.00 0.00 C ATOM 559 SG CYS A 40 -3.656 -7.526 2.841 1.00 0.00 S ATOM 0 H CYS A 40 -3.190 -8.550 5.668 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.275 -10.373 3.680 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.733 -8.702 3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.426 -9.524 2.302 1.00 0.00 H new ATOM 564 N PRO A 41 -2.590 -12.276 3.688 1.00 0.00 N ATOM 565 CA PRO A 41 -1.715 -13.446 3.809 1.00 0.00 C ATOM 566 C PRO A 41 -0.261 -13.092 3.514 1.00 0.00 C ATOM 567 O PRO A 41 0.014 -12.162 2.750 1.00 0.00 O ATOM 568 CB PRO A 41 -2.251 -14.419 2.753 1.00 0.00 C ATOM 569 CG PRO A 41 -3.049 -13.578 1.817 1.00 0.00 C ATOM 570 CD PRO A 41 -3.601 -12.451 2.638 1.00 0.00 C ATOM 0 HA PRO A 41 -1.722 -13.859 4.818 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.437 -14.923 2.233 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.867 -15.194 3.208 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.427 -13.201 1.005 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.852 -14.157 1.361 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.727 -11.545 2.045 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.577 -12.697 3.056 1.00 0.00 H new ATOM 578 N GLY A 42 0.656 -13.851 4.102 1.00 0.00 N ATOM 579 CA GLY A 42 2.079 -13.568 3.977 1.00 0.00 C ATOM 580 C GLY A 42 2.594 -13.649 2.551 1.00 0.00 C ATOM 581 O GLY A 42 3.633 -13.077 2.231 1.00 0.00 O ATOM 0 H GLY A 42 0.438 -14.669 4.671 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.278 -12.571 4.370 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.636 -14.271 4.596 1.00 0.00 H new ATOM 585 N ASP A 43 1.880 -14.374 1.702 1.00 0.00 N ATOM 586 CA ASP A 43 2.237 -14.474 0.292 1.00 0.00 C ATOM 587 C ASP A 43 2.141 -13.114 -0.395 1.00 0.00 C ATOM 588 O ASP A 43 2.985 -12.758 -1.216 1.00 0.00 O ATOM 589 CB ASP A 43 1.332 -15.489 -0.408 1.00 0.00 C ATOM 590 CG ASP A 43 1.558 -15.536 -1.904 1.00 0.00 C ATOM 591 OD1 ASP A 43 2.591 -16.090 -2.333 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.695 -15.030 -2.652 1.00 0.00 O ATOM 0 H ASP A 43 1.048 -14.903 1.964 1.00 0.00 H new ATOM 0 HA ASP A 43 3.270 -14.814 0.224 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.508 -16.479 0.014 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.290 -15.239 -0.209 1.00 0.00 H new ATOM 597 N TYR A 44 1.123 -12.345 -0.028 1.00 0.00 N ATOM 598 CA TYR A 44 0.877 -11.053 -0.656 1.00 0.00 C ATOM 599 C TYR A 44 1.395 -9.905 0.205 1.00 0.00 C ATOM 600 O TYR A 44 1.940 -8.934 -0.314 1.00 0.00 O ATOM 601 CB TYR A 44 -0.621 -10.875 -0.907 1.00 0.00 C ATOM 602 CG TYR A 44 -0.958 -9.727 -1.834 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.192 -8.446 -1.345 1.00 0.00 C ATOM 604 CD2 TYR A 44 -1.052 -9.931 -3.205 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.511 -7.405 -2.197 1.00 0.00 C ATOM 606 CE2 TYR A 44 -1.365 -8.895 -4.062 1.00 0.00 C ATOM 607 CZ TYR A 44 -1.594 -7.632 -3.553 1.00 0.00 C ATOM 608 OH TYR A 44 -1.914 -6.599 -4.403 1.00 0.00 O ATOM 0 H TYR A 44 0.455 -12.594 0.701 1.00 0.00 H new ATOM 0 HA TYR A 44 1.415 -11.033 -1.604 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.021 -11.798 -1.328 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.123 -10.717 0.048 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.123 -8.262 -0.283 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.877 -10.918 -3.608 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.694 -6.417 -1.801 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.430 -9.071 -5.125 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.930 -6.928 -5.326 1.00 0.00 H new ATOM 618 N ALA A 45 1.226 -10.018 1.517 1.00 0.00 N ATOM 619 CA ALA A 45 1.616 -8.950 2.421 1.00 0.00 C ATOM 620 C ALA A 45 3.114 -8.975 2.658 1.00 0.00 C ATOM 621 O ALA A 45 3.639 -9.899 3.284 1.00 0.00 O ATOM 622 CB ALA A 45 0.863 -9.057 3.740 1.00 0.00 C ATOM 0 H ALA A 45 0.823 -10.836 1.974 1.00 0.00 H new ATOM 0 HA ALA A 45 1.356 -7.998 1.958 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.171 -8.247 4.401 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.209 -8.986 3.554 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.087 -10.015 4.210 1.00 0.00 H new ATOM 628 N ASN A 46 3.796 -7.978 2.123 1.00 0.00 N ATOM 629 CA ASN A 46 5.233 -7.845 2.306 1.00 0.00 C ATOM 630 C ASN A 46 5.528 -6.683 3.243 1.00 0.00 C ATOM 631 O ASN A 46 5.687 -5.542 2.765 1.00 0.00 O ATOM 632 CB ASN A 46 5.944 -7.652 0.961 1.00 0.00 C ATOM 633 CG ASN A 46 6.081 -8.944 0.165 1.00 0.00 C ATOM 634 OD1 ASN A 46 5.160 -9.876 0.364 1.00 0.00 O flip ATOM 635 ND2 ASN A 46 7.017 -9.109 -0.618 1.00 0.00 N flip ATOM 636 OXT ASN A 46 5.553 -6.911 4.466 1.00 0.00 O ATOM 0 H ASN A 46 3.376 -7.243 1.554 1.00 0.00 H new ATOM 0 HA ASN A 46 5.613 -8.764 2.752 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.393 -6.923 0.367 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.935 -7.235 1.138 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.709 -8.371 -0.748 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.100 -9.983 -1.136 1.00 0.00 H new