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 Set 1.1: A 12 ASN : amide:sc= -2.08! C(o=-0.88!,f=-4.3!) USER MOD Set 1.2: A 30 THR OG1 : rot -131:sc= 1.2 USER MOD Single : A 1 THR N :NH3+ 160:sc= 1.27 (180deg=1.06) USER MOD Single : A 1 THR OG1 : rot -150:sc= -0.762 USER MOD Single : A 2 THR OG1 : rot 170:sc= 0.182 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0504 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc=-0.00214 F(o=-0.99,f=-0.0021) USER MOD Single : A 21 THR OG1 : rot 81:sc=9.88e-05 USER MOD Single : A 28 THR OG1 : rot 74:sc= 0.341 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.43 K(o=-0.43,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -1.874 -3.451 8.431 1.00 0.00 N ATOM 2 CA THR A 1 -0.969 -4.029 7.424 1.00 0.00 C ATOM 3 C THR A 1 -1.167 -3.334 6.076 1.00 0.00 C ATOM 4 O THR A 1 -2.249 -2.824 5.783 1.00 0.00 O ATOM 5 CB THR A 1 -1.247 -5.538 7.276 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.360 -6.134 8.576 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.138 -6.234 6.501 1.00 0.00 C ATOM 0 H1 THR A 1 -1.987 -4.119 9.220 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.474 -2.559 8.786 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.802 -3.266 7.999 1.00 0.00 H new ATOM 0 HA THR A 1 0.060 -3.882 7.751 1.00 0.00 H new ATOM 0 HB THR A 1 -2.179 -5.657 6.723 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.064 -7.067 8.535 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.366 -7.296 6.415 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.061 -5.798 5.505 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.808 -6.107 7.027 1.00 0.00 H new ATOM 17 N THR A 2 -0.124 -3.288 5.271 1.00 0.00 N ATOM 18 CA THR A 2 -0.217 -2.757 3.925 1.00 0.00 C ATOM 19 C THR A 2 0.461 -3.723 2.962 1.00 0.00 C ATOM 20 O THR A 2 1.638 -4.040 3.123 1.00 0.00 O ATOM 21 CB THR A 2 0.435 -1.364 3.836 1.00 0.00 C ATOM 22 OG1 THR A 2 -0.114 -0.521 4.856 1.00 0.00 O ATOM 23 CG2 THR A 2 0.197 -0.733 2.473 1.00 0.00 C ATOM 0 H THR A 2 0.807 -3.616 5.529 1.00 0.00 H new ATOM 0 HA THR A 2 -1.268 -2.649 3.656 1.00 0.00 H new ATOM 0 HB THR A 2 1.510 -1.475 3.977 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.404 0.309 4.908 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.668 0.249 2.439 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.626 -1.368 1.698 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.874 -0.627 2.303 1.00 0.00 H new ATOM 31 N CYS A 3 -0.292 -4.210 1.990 1.00 0.00 N ATOM 32 CA CYS A 3 0.202 -5.253 1.103 1.00 0.00 C ATOM 33 C CYS A 3 0.101 -4.828 -0.362 1.00 0.00 C ATOM 34 O CYS A 3 -0.990 -4.584 -0.884 1.00 0.00 O ATOM 35 CB CYS A 3 -0.568 -6.556 1.354 1.00 0.00 C ATOM 36 SG CYS A 3 -0.359 -7.219 3.045 1.00 0.00 S ATOM 0 H CYS A 3 -1.245 -3.902 1.794 1.00 0.00 H new ATOM 0 HA CYS A 3 1.257 -5.422 1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.628 -6.382 1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.238 -7.307 0.636 1.00 0.00 H new ATOM 41 N CYS A 4 1.251 -4.730 -1.013 1.00 0.00 N ATOM 42 CA CYS A 4 1.332 -4.284 -2.396 1.00 0.00 C ATOM 43 C CYS A 4 1.687 -5.470 -3.302 1.00 0.00 C ATOM 44 O CYS A 4 2.026 -6.540 -2.804 1.00 0.00 O ATOM 45 CB CYS A 4 2.407 -3.195 -2.521 1.00 0.00 C ATOM 46 SG CYS A 4 2.306 -1.863 -1.267 1.00 0.00 S ATOM 0 H CYS A 4 2.154 -4.957 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 4 0.368 -3.877 -2.702 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.388 -3.664 -2.453 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.336 -2.747 -3.512 1.00 0.00 H new ATOM 51 N PRO A 5 1.549 -5.340 -4.634 1.00 0.00 N ATOM 52 CA PRO A 5 2.078 -6.330 -5.570 1.00 0.00 C ATOM 53 C PRO A 5 3.511 -6.018 -6.044 1.00 0.00 C ATOM 54 O PRO A 5 4.048 -6.729 -6.895 1.00 0.00 O ATOM 55 CB PRO A 5 1.097 -6.256 -6.753 1.00 0.00 C ATOM 56 CG PRO A 5 0.154 -5.124 -6.455 1.00 0.00 C ATOM 57 CD PRO A 5 0.769 -4.324 -5.341 1.00 0.00 C ATOM 0 HA PRO A 5 2.152 -7.314 -5.108 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.629 -6.082 -7.688 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.554 -7.194 -6.866 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.004 -4.504 -7.339 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.825 -5.504 -6.163 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.396 -3.516 -5.717 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.014 -3.869 -4.700 1.00 0.00 H new ATOM 65 N SER A 6 4.149 -4.987 -5.479 1.00 0.00 N ATOM 66 CA SER A 6 5.434 -4.524 -5.981 1.00 0.00 C ATOM 67 C SER A 6 6.218 -3.801 -4.891 1.00 0.00 C ATOM 68 O SER A 6 5.646 -3.042 -4.106 1.00 0.00 O ATOM 69 CB SER A 6 5.232 -3.574 -7.170 1.00 0.00 C ATOM 70 OG SER A 6 4.529 -4.197 -8.232 1.00 0.00 O ATOM 0 H SER A 6 3.794 -4.464 -4.679 1.00 0.00 H new ATOM 0 HA SER A 6 5.999 -5.399 -6.303 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.684 -2.692 -6.840 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.202 -3.231 -7.529 1.00 0.00 H new ATOM 0 HG SER A 6 4.419 -3.561 -8.969 1.00 0.00 H new ATOM 76 N ILE A 7 7.531 -4.019 -4.871 1.00 0.00 N ATOM 77 CA ILE A 7 8.422 -3.312 -3.957 1.00 0.00 C ATOM 78 C ILE A 7 8.363 -1.814 -4.236 1.00 0.00 C ATOM 79 O ILE A 7 8.483 -0.992 -3.329 1.00 0.00 O ATOM 80 CB ILE A 7 9.878 -3.810 -4.107 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.984 -5.285 -3.717 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.835 -2.974 -3.266 1.00 0.00 C ATOM 83 CD1 ILE A 7 9.705 -5.549 -2.249 1.00 0.00 C ATOM 0 H ILE A 7 8.003 -4.685 -5.483 1.00 0.00 H new ATOM 0 HA ILE A 7 8.093 -3.510 -2.937 1.00 0.00 H new ATOM 0 HB ILE A 7 10.161 -3.701 -5.154 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.284 -5.863 -4.320 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.984 -5.645 -3.958 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.851 -3.348 -3.392 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.788 -1.934 -3.588 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.551 -3.042 -2.216 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.799 -6.616 -2.047 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.421 -5.000 -1.638 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.694 -5.221 -2.006 1.00 0.00 H new ATOM 95 N VAL A 8 8.146 -1.480 -5.504 1.00 0.00 N ATOM 96 CA VAL A 8 8.001 -0.088 -5.926 1.00 0.00 C ATOM 97 C VAL A 8 6.782 0.529 -5.262 1.00 0.00 C ATOM 98 O VAL A 8 6.830 1.653 -4.759 1.00 0.00 O ATOM 99 CB VAL A 8 7.861 0.030 -7.460 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.614 1.474 -7.882 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.101 -0.516 -8.146 1.00 0.00 C ATOM 0 H VAL A 8 8.066 -2.157 -6.262 1.00 0.00 H new ATOM 0 HA VAL A 8 8.902 0.445 -5.623 1.00 0.00 H new ATOM 0 HB VAL A 8 6.998 -0.562 -7.766 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.520 1.525 -8.967 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.695 1.836 -7.421 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.450 2.095 -7.561 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.988 -0.426 -9.226 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.974 0.051 -7.824 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.232 -1.565 -7.881 1.00 0.00 H new ATOM 111 N ALA A 9 5.698 -0.234 -5.239 1.00 0.00 N ATOM 112 CA ALA A 9 4.456 0.224 -4.642 1.00 0.00 C ATOM 113 C ALA A 9 4.592 0.326 -3.136 1.00 0.00 C ATOM 114 O ALA A 9 4.094 1.265 -2.517 1.00 0.00 O ATOM 115 CB ALA A 9 3.320 -0.710 -5.007 1.00 0.00 C ATOM 0 H ALA A 9 5.656 -1.176 -5.629 1.00 0.00 H new ATOM 0 HA ALA A 9 4.232 1.216 -5.034 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.396 -0.354 -4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.205 -0.737 -6.091 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.541 -1.713 -4.641 1.00 0.00 H new ATOM 121 N ARG A 10 5.278 -0.645 -2.557 1.00 0.00 N ATOM 122 CA ARG A 10 5.551 -0.658 -1.143 1.00 0.00 C ATOM 123 C ARG A 10 6.450 0.518 -0.756 1.00 0.00 C ATOM 124 O ARG A 10 6.393 1.018 0.367 1.00 0.00 O ATOM 125 CB ARG A 10 6.209 -1.991 -0.817 1.00 0.00 C ATOM 126 CG ARG A 10 6.755 -2.087 0.583 1.00 0.00 C ATOM 127 CD ARG A 10 7.650 -3.299 0.734 1.00 0.00 C ATOM 128 NE ARG A 10 6.933 -4.568 0.594 1.00 0.00 N ATOM 129 CZ ARG A 10 7.355 -5.715 1.124 1.00 0.00 C ATOM 130 NH1 ARG A 10 8.435 -5.746 1.889 1.00 0.00 N ATOM 131 NH2 ARG A 10 6.684 -6.834 0.903 1.00 0.00 N ATOM 0 H ARG A 10 5.659 -1.445 -3.062 1.00 0.00 H new ATOM 0 HA ARG A 10 4.629 -0.549 -0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.481 -2.788 -0.966 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.021 -2.165 -1.524 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.317 -1.184 0.821 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.932 -2.147 1.295 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.442 -3.253 -0.013 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.131 -3.267 1.711 1.00 0.00 H new ATOM 0 HE ARG A 10 6.063 -4.574 0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.952 -4.887 2.077 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.750 -6.629 2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.843 -6.819 0.326 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.008 -7.712 1.309 1.00 0.00 H new ATOM 145 N SER A 11 7.262 0.963 -1.704 1.00 0.00 N ATOM 146 CA SER A 11 8.176 2.071 -1.472 1.00 0.00 C ATOM 147 C SER A 11 7.451 3.418 -1.549 1.00 0.00 C ATOM 148 O SER A 11 7.605 4.257 -0.658 1.00 0.00 O ATOM 149 CB SER A 11 9.334 2.021 -2.478 1.00 0.00 C ATOM 150 OG SER A 11 10.316 2.999 -2.188 1.00 0.00 O ATOM 0 H SER A 11 7.306 0.571 -2.645 1.00 0.00 H new ATOM 0 HA SER A 11 8.580 1.972 -0.465 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.789 1.031 -2.461 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.949 2.178 -3.486 1.00 0.00 H new ATOM 0 HG SER A 11 11.040 2.940 -2.845 1.00 0.00 H new ATOM 156 N ASN A 12 6.646 3.636 -2.595 1.00 0.00 N ATOM 157 CA ASN A 12 5.959 4.921 -2.741 1.00 0.00 C ATOM 158 C ASN A 12 4.815 5.047 -1.750 1.00 0.00 C ATOM 159 O ASN A 12 4.304 6.142 -1.508 1.00 0.00 O ATOM 160 CB ASN A 12 5.467 5.178 -4.167 1.00 0.00 C ATOM 161 CG ASN A 12 4.322 4.296 -4.617 1.00 0.00 C ATOM 162 OD1 ASN A 12 3.161 4.553 -4.301 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.632 3.287 -5.412 1.00 0.00 N ATOM 0 H ASN A 12 6.458 2.959 -3.334 1.00 0.00 H new ATOM 0 HA ASN A 12 6.701 5.689 -2.521 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.156 6.220 -4.246 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.302 5.042 -4.854 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.896 2.689 -5.787 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.607 3.107 -5.651 1.00 0.00 H new ATOM 170 N PHE A 13 4.425 3.916 -1.186 1.00 0.00 N ATOM 171 CA PHE A 13 3.572 3.889 -0.002 1.00 0.00 C ATOM 172 C PHE A 13 4.135 4.837 1.044 1.00 0.00 C ATOM 173 O PHE A 13 3.420 5.625 1.663 1.00 0.00 O ATOM 174 CB PHE A 13 3.521 2.465 0.564 1.00 0.00 C ATOM 175 CG PHE A 13 3.010 2.374 1.974 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.707 2.715 2.277 1.00 0.00 C ATOM 177 CD2 PHE A 13 3.838 1.935 2.995 1.00 0.00 C ATOM 178 CE1 PHE A 13 1.232 2.629 3.570 1.00 0.00 C ATOM 179 CE2 PHE A 13 3.372 1.847 4.293 1.00 0.00 C ATOM 180 CZ PHE A 13 2.064 2.193 4.581 1.00 0.00 C ATOM 0 H PHE A 13 4.687 2.993 -1.531 1.00 0.00 H new ATOM 0 HA PHE A 13 2.563 4.203 -0.271 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.887 1.854 -0.079 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.522 2.036 0.525 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.049 3.054 1.490 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.858 1.659 2.774 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.211 2.903 3.790 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.028 1.509 5.081 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.695 2.122 5.594 1.00 0.00 H new ATOM 190 N ASN A 14 5.440 4.755 1.205 1.00 0.00 N ATOM 191 CA ASN A 14 6.156 5.616 2.135 1.00 0.00 C ATOM 192 C ASN A 14 6.304 7.004 1.545 1.00 0.00 C ATOM 193 O ASN A 14 6.161 8.005 2.243 1.00 0.00 O ATOM 194 CB ASN A 14 7.543 5.044 2.454 1.00 0.00 C ATOM 195 CG ASN A 14 7.484 3.730 3.208 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.529 3.605 4.110 1.00 0.00 O flip ATOM 197 ND2 ASN A 14 8.312 2.846 3.002 1.00 0.00 N flip ATOM 0 H ASN A 14 6.034 4.096 0.701 1.00 0.00 H new ATOM 0 HA ASN A 14 5.581 5.671 3.059 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.092 4.898 1.524 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.102 5.770 3.044 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.036 2.980 2.296 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.276 1.978 3.537 1.00 0.00 H new ATOM 204 N VAL A 15 6.568 7.051 0.244 1.00 0.00 N ATOM 205 CA VAL A 15 6.807 8.306 -0.456 1.00 0.00 C ATOM 206 C VAL A 15 5.626 9.264 -0.319 1.00 0.00 C ATOM 207 O VAL A 15 5.818 10.435 -0.017 1.00 0.00 O ATOM 208 CB VAL A 15 7.119 8.069 -1.948 1.00 0.00 C ATOM 209 CG1 VAL A 15 7.259 9.386 -2.700 1.00 0.00 C ATOM 210 CG2 VAL A 15 8.388 7.245 -2.090 1.00 0.00 C ATOM 0 H VAL A 15 6.622 6.225 -0.352 1.00 0.00 H new ATOM 0 HA VAL A 15 7.677 8.765 0.014 1.00 0.00 H new ATOM 0 HB VAL A 15 6.285 7.521 -2.386 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.479 9.185 -3.748 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.328 9.948 -2.626 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.071 9.969 -2.265 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.600 7.083 -3.147 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.221 7.777 -1.630 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.255 6.283 -1.595 1.00 0.00 H new ATOM 220 N CYS A 16 4.408 8.769 -0.524 1.00 0.00 N ATOM 221 CA CYS A 16 3.227 9.583 -0.427 1.00 0.00 C ATOM 222 C CYS A 16 3.045 10.179 0.965 1.00 0.00 C ATOM 223 O CYS A 16 2.651 11.332 1.106 1.00 0.00 O ATOM 224 CB CYS A 16 2.038 8.718 -0.786 1.00 0.00 C ATOM 225 SG CYS A 16 1.927 8.307 -2.553 1.00 0.00 S ATOM 0 H CYS A 16 4.225 7.794 -0.761 1.00 0.00 H new ATOM 0 HA CYS A 16 3.321 10.425 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.088 7.793 -0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.125 9.231 -0.485 1.00 0.00 H new ATOM 230 N ARG A 17 3.368 9.409 1.991 1.00 0.00 N ATOM 231 CA ARG A 17 3.083 9.827 3.355 1.00 0.00 C ATOM 232 C ARG A 17 4.118 10.834 3.863 1.00 0.00 C ATOM 233 O ARG A 17 3.976 11.383 4.954 1.00 0.00 O ATOM 234 CB ARG A 17 3.014 8.611 4.283 1.00 0.00 C ATOM 235 CG ARG A 17 1.813 7.706 4.027 1.00 0.00 C ATOM 236 CD ARG A 17 1.823 6.485 4.939 1.00 0.00 C ATOM 237 NE ARG A 17 1.925 6.852 6.354 1.00 0.00 N ATOM 238 CZ ARG A 17 2.838 6.360 7.195 1.00 0.00 C ATOM 239 NH1 ARG A 17 3.727 5.468 6.777 1.00 0.00 N ATOM 240 NH2 ARG A 17 2.863 6.780 8.451 1.00 0.00 N ATOM 0 H ARG A 17 3.823 8.500 1.908 1.00 0.00 H new ATOM 0 HA ARG A 17 2.113 10.324 3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.927 8.027 4.169 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.983 8.956 5.316 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.893 8.269 4.183 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.816 7.383 2.986 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.912 5.907 4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.660 5.840 4.671 1.00 0.00 H new ATOM 0 HE ARG A 17 1.255 7.528 6.721 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.716 5.153 5.807 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.421 5.097 7.426 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.188 7.475 8.770 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.558 6.409 9.099 1.00 0.00 H new ATOM 254 N LEU A 18 5.148 11.076 3.060 1.00 0.00 N ATOM 255 CA LEU A 18 6.206 11.993 3.399 1.00 0.00 C ATOM 256 C LEU A 18 5.785 13.469 3.249 1.00 0.00 C ATOM 257 O LEU A 18 5.936 14.242 4.195 1.00 0.00 O ATOM 258 CB LEU A 18 7.412 11.655 2.529 1.00 0.00 C ATOM 259 CG LEU A 18 8.206 10.433 2.986 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.356 10.156 2.035 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.721 10.635 4.400 1.00 0.00 C ATOM 0 H LEU A 18 5.264 10.632 2.149 1.00 0.00 H new ATOM 0 HA LEU A 18 6.459 11.878 4.453 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.071 11.488 1.507 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.079 12.517 2.506 1.00 0.00 H new ATOM 0 HG LEU A 18 7.542 9.569 2.980 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.909 9.282 2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.964 9.968 1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.022 11.019 2.008 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.285 9.755 4.711 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.369 11.511 4.429 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.879 10.784 5.076 1.00 0.00 H new ATOM 273 N PRO A 19 5.260 13.901 2.074 1.00 0.00 N ATOM 274 CA PRO A 19 4.813 15.284 1.880 1.00 0.00 C ATOM 275 C PRO A 19 3.474 15.564 2.551 1.00 0.00 C ATOM 276 O PRO A 19 3.161 16.707 2.878 1.00 0.00 O ATOM 277 CB PRO A 19 4.674 15.424 0.354 1.00 0.00 C ATOM 278 CG PRO A 19 5.231 14.165 -0.221 1.00 0.00 C ATOM 279 CD PRO A 19 5.075 13.125 0.843 1.00 0.00 C ATOM 0 HA PRO A 19 5.515 15.990 2.323 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.631 15.557 0.067 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.219 16.295 -0.010 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.697 13.880 -1.127 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.279 14.290 -0.494 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.095 12.650 0.806 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.817 12.332 0.748 1.00 0.00 H new ATOM 287 N GLY A 20 2.685 14.523 2.755 1.00 0.00 N ATOM 288 CA GLY A 20 1.383 14.703 3.363 1.00 0.00 C ATOM 289 C GLY A 20 0.264 14.064 2.568 1.00 0.00 C ATOM 290 O GLY A 20 -0.908 14.336 2.814 1.00 0.00 O ATOM 0 H GLY A 20 2.920 13.560 2.512 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.396 14.279 4.367 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.182 15.769 3.470 1.00 0.00 H new ATOM 294 N THR A 21 0.617 13.218 1.617 1.00 0.00 N ATOM 295 CA THR A 21 -0.360 12.513 0.830 1.00 0.00 C ATOM 296 C THR A 21 -0.852 11.320 1.618 1.00 0.00 C ATOM 297 O THR A 21 -0.062 10.496 2.076 1.00 0.00 O ATOM 298 CB THR A 21 0.225 12.004 -0.493 1.00 0.00 C ATOM 299 OG1 THR A 21 1.132 12.976 -1.035 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.879 11.730 -1.504 1.00 0.00 C ATOM 0 H THR A 21 1.585 13.006 1.375 1.00 0.00 H new ATOM 0 HA THR A 21 -1.169 13.208 0.604 1.00 0.00 H new ATOM 0 HB THR A 21 0.758 11.075 -0.292 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.001 12.898 -0.588 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.439 11.370 -2.434 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.557 10.974 -1.107 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.433 12.649 -1.696 1.00 0.00 H new ATOM 308 N PRO A 22 -2.155 11.236 1.812 1.00 0.00 N ATOM 309 CA PRO A 22 -2.761 10.120 2.499 1.00 0.00 C ATOM 310 C PRO A 22 -2.467 8.821 1.777 1.00 0.00 C ATOM 311 O PRO A 22 -2.718 8.684 0.574 1.00 0.00 O ATOM 312 CB PRO A 22 -4.262 10.433 2.482 1.00 0.00 C ATOM 313 CG PRO A 22 -4.434 11.496 1.453 1.00 0.00 C ATOM 314 CD PRO A 22 -3.128 12.235 1.390 1.00 0.00 C ATOM 0 HA PRO A 22 -2.377 9.994 3.511 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.845 9.547 2.232 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.603 10.774 3.460 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.683 11.063 0.484 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.249 12.168 1.721 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.920 12.599 0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.125 13.103 2.050 1.00 0.00 H new ATOM 322 N GLU A 23 -1.877 7.901 2.514 1.00 0.00 N ATOM 323 CA GLU A 23 -1.710 6.526 2.067 1.00 0.00 C ATOM 324 C GLU A 23 -3.051 5.972 1.591 1.00 0.00 C ATOM 325 O GLU A 23 -3.104 5.093 0.745 1.00 0.00 O ATOM 326 CB GLU A 23 -1.138 5.648 3.195 1.00 0.00 C ATOM 327 CG GLU A 23 -2.051 5.486 4.411 1.00 0.00 C ATOM 328 CD GLU A 23 -2.362 6.801 5.101 1.00 0.00 C ATOM 329 OE1 GLU A 23 -1.504 7.293 5.863 1.00 0.00 O ATOM 330 OE2 GLU A 23 -3.453 7.360 4.852 1.00 0.00 O ATOM 0 H GLU A 23 -1.498 8.083 3.443 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.002 6.513 1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.918 4.660 2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.191 6.076 3.524 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.984 5.017 4.098 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.579 4.811 5.125 1.00 0.00 H new ATOM 337 N ALA A 24 -4.133 6.499 2.152 1.00 0.00 N ATOM 338 CA ALA A 24 -5.473 6.178 1.691 1.00 0.00 C ATOM 339 C ALA A 24 -5.653 6.566 0.220 1.00 0.00 C ATOM 340 O ALA A 24 -6.166 5.780 -0.579 1.00 0.00 O ATOM 341 CB ALA A 24 -6.508 6.874 2.564 1.00 0.00 C ATOM 0 H ALA A 24 -4.105 7.155 2.932 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.617 5.101 1.771 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.509 6.626 2.210 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.396 6.542 3.596 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.361 7.953 2.512 1.00 0.00 H new ATOM 347 N LEU A 25 -5.221 7.773 -0.140 1.00 0.00 N ATOM 348 CA LEU A 25 -5.306 8.235 -1.513 1.00 0.00 C ATOM 349 C LEU A 25 -4.384 7.414 -2.409 1.00 0.00 C ATOM 350 O LEU A 25 -4.815 6.878 -3.431 1.00 0.00 O ATOM 351 CB LEU A 25 -4.937 9.720 -1.573 1.00 0.00 C ATOM 352 CG LEU A 25 -5.594 10.524 -2.695 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.379 12.012 -2.470 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.061 10.125 -4.064 1.00 0.00 C ATOM 0 H LEU A 25 -4.809 8.446 0.506 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.327 8.107 -1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.201 10.179 -0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.855 9.802 -1.678 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.661 10.303 -2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.852 12.574 -3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.820 12.303 -1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.311 12.227 -2.456 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.553 10.720 -4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.986 10.301 -4.101 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.261 9.068 -4.239 1.00 0.00 H new ATOM 366 N CYS A 26 -3.122 7.297 -2.017 1.00 0.00 N ATOM 367 CA CYS A 26 -2.149 6.572 -2.823 1.00 0.00 C ATOM 368 C CYS A 26 -2.461 5.074 -2.887 1.00 0.00 C ATOM 369 O CYS A 26 -2.115 4.419 -3.858 1.00 0.00 O ATOM 370 CB CYS A 26 -0.716 6.845 -2.340 1.00 0.00 C ATOM 371 SG CYS A 26 -0.060 8.443 -2.920 1.00 0.00 S ATOM 0 H CYS A 26 -2.750 7.691 -1.153 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.224 6.946 -3.844 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.696 6.824 -1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.063 6.044 -2.686 1.00 0.00 H new ATOM 376 N ALA A 27 -3.157 4.534 -1.888 1.00 0.00 N ATOM 377 CA ALA A 27 -3.597 3.140 -1.945 1.00 0.00 C ATOM 378 C ALA A 27 -4.490 2.916 -3.148 1.00 0.00 C ATOM 379 O ALA A 27 -4.449 1.878 -3.805 1.00 0.00 O ATOM 380 CB ALA A 27 -4.326 2.734 -0.670 1.00 0.00 C ATOM 0 H ALA A 27 -3.426 5.032 -1.040 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.708 2.516 -2.040 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.639 1.693 -0.746 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.658 2.851 0.184 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.203 3.368 -0.535 1.00 0.00 H new ATOM 386 N THR A 28 -5.242 3.937 -3.452 1.00 0.00 N ATOM 387 CA THR A 28 -6.246 3.884 -4.502 1.00 0.00 C ATOM 388 C THR A 28 -5.621 4.099 -5.882 1.00 0.00 C ATOM 389 O THR A 28 -6.172 3.680 -6.897 1.00 0.00 O ATOM 390 CB THR A 28 -7.332 4.950 -4.259 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.842 4.833 -2.923 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.485 4.809 -5.246 1.00 0.00 C ATOM 0 H THR A 28 -5.183 4.840 -2.981 1.00 0.00 H new ATOM 0 HA THR A 28 -6.696 2.892 -4.477 1.00 0.00 H new ATOM 0 HB THR A 28 -6.872 5.928 -4.401 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.181 5.181 -2.289 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.232 5.577 -5.045 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.110 4.925 -6.263 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.939 3.824 -5.137 1.00 0.00 H new ATOM 400 N TYR A 29 -4.454 4.725 -5.913 1.00 0.00 N ATOM 401 CA TYR A 29 -3.831 5.090 -7.180 1.00 0.00 C ATOM 402 C TYR A 29 -2.650 4.179 -7.481 1.00 0.00 C ATOM 403 O TYR A 29 -2.429 3.774 -8.620 1.00 0.00 O ATOM 404 CB TYR A 29 -3.378 6.553 -7.135 1.00 0.00 C ATOM 405 CG TYR A 29 -2.734 7.034 -8.412 1.00 0.00 C ATOM 406 CD1 TYR A 29 -3.316 6.770 -9.645 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.538 7.742 -8.387 1.00 0.00 C ATOM 408 CE1 TYR A 29 -2.727 7.201 -10.816 1.00 0.00 C ATOM 409 CE2 TYR A 29 -0.944 8.178 -9.554 1.00 0.00 C ATOM 410 CZ TYR A 29 -1.540 7.903 -10.765 1.00 0.00 C ATOM 411 OH TYR A 29 -0.948 8.328 -11.933 1.00 0.00 O ATOM 0 H TYR A 29 -3.922 4.990 -5.084 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.565 4.970 -7.977 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.240 7.183 -6.915 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.672 6.679 -6.314 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.244 6.219 -9.688 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.066 7.954 -7.439 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.192 6.990 -11.767 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.017 8.732 -9.518 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.120 8.808 -11.724 1.00 0.00 H new ATOM 421 N THR A 30 -1.910 3.872 -6.441 1.00 0.00 N ATOM 422 CA THR A 30 -0.734 3.034 -6.537 1.00 0.00 C ATOM 423 C THR A 30 -1.107 1.570 -6.783 1.00 0.00 C ATOM 424 O THR A 30 -0.378 0.839 -7.454 1.00 0.00 O ATOM 425 CB THR A 30 0.088 3.172 -5.242 1.00 0.00 C ATOM 426 OG1 THR A 30 0.527 4.528 -5.086 1.00 0.00 O ATOM 427 CG2 THR A 30 1.281 2.245 -5.233 1.00 0.00 C ATOM 0 H THR A 30 -2.108 4.199 -5.495 1.00 0.00 H new ATOM 0 HA THR A 30 -0.138 3.362 -7.389 1.00 0.00 H new ATOM 0 HB THR A 30 -0.557 2.894 -4.409 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.486 4.540 -4.883 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.834 2.373 -4.303 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.940 1.213 -5.313 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.930 2.479 -6.077 1.00 0.00 H new ATOM 435 N GLY A 31 -2.248 1.147 -6.252 1.00 0.00 N ATOM 436 CA GLY A 31 -2.688 -0.221 -6.459 1.00 0.00 C ATOM 437 C GLY A 31 -2.244 -1.143 -5.341 1.00 0.00 C ATOM 438 O GLY A 31 -2.198 -2.363 -5.501 1.00 0.00 O ATOM 0 H GLY A 31 -2.873 1.721 -5.686 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.775 -0.243 -6.535 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.295 -0.587 -7.407 1.00 0.00 H new ATOM 442 N CYS A 32 -1.892 -0.548 -4.215 1.00 0.00 N ATOM 443 CA CYS A 32 -1.531 -1.294 -3.028 1.00 0.00 C ATOM 444 C CYS A 32 -2.665 -1.214 -2.023 1.00 0.00 C ATOM 445 O CYS A 32 -3.266 -0.155 -1.849 1.00 0.00 O ATOM 446 CB CYS A 32 -0.249 -0.729 -2.423 1.00 0.00 C ATOM 447 SG CYS A 32 0.322 -1.598 -0.936 1.00 0.00 S ATOM 0 H CYS A 32 -1.849 0.465 -4.100 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.357 -2.337 -3.293 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.539 -0.763 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.409 0.321 -2.177 1.00 0.00 H new ATOM 452 N ILE A 33 -2.949 -2.318 -1.359 1.00 0.00 N ATOM 453 CA ILE A 33 -4.117 -2.392 -0.499 1.00 0.00 C ATOM 454 C ILE A 33 -3.740 -2.320 0.973 1.00 0.00 C ATOM 455 O ILE A 33 -2.736 -2.889 1.405 1.00 0.00 O ATOM 456 CB ILE A 33 -4.937 -3.670 -0.759 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.046 -4.915 -0.655 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.607 -3.592 -2.125 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.789 -6.216 -0.871 1.00 0.00 C ATOM 0 H ILE A 33 -2.392 -3.171 -1.397 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.732 -1.526 -0.744 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.713 -3.750 0.002 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.244 -4.839 -1.389 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.577 -4.934 0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.184 -4.500 -2.300 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.271 -2.728 -2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.846 -3.492 -2.899 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.094 -7.051 -0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.574 -6.316 -0.121 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.235 -6.219 -1.865 1.00 0.00 H new ATOM 471 N ILE A 34 -4.545 -1.596 1.732 1.00 0.00 N ATOM 472 CA ILE A 34 -4.370 -1.494 3.169 1.00 0.00 C ATOM 473 C ILE A 34 -5.352 -2.417 3.878 1.00 0.00 C ATOM 474 O ILE A 34 -6.561 -2.339 3.664 1.00 0.00 O ATOM 475 CB ILE A 34 -4.563 -0.044 3.665 1.00 0.00 C ATOM 476 CG1 ILE A 34 -3.539 0.881 3.001 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.443 0.029 5.184 1.00 0.00 C ATOM 478 CD1 ILE A 34 -3.729 2.342 3.344 1.00 0.00 C ATOM 0 H ILE A 34 -5.336 -1.064 1.370 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.349 -1.795 3.402 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.565 0.285 3.388 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.537 0.574 3.300 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.600 0.760 1.920 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.582 1.059 5.511 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.205 -0.603 5.640 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.455 -0.318 5.488 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.968 2.936 2.838 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.718 2.666 3.020 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.638 2.478 4.422 1.00 0.00 H new ATOM 490 N ILE A 35 -4.823 -3.286 4.719 1.00 0.00 N ATOM 491 CA ILE A 35 -5.618 -4.294 5.397 1.00 0.00 C ATOM 492 C ILE A 35 -5.344 -4.266 6.896 1.00 0.00 C ATOM 493 O ILE A 35 -4.191 -4.121 7.305 1.00 0.00 O ATOM 494 CB ILE A 35 -5.282 -5.693 4.840 1.00 0.00 C ATOM 495 CG1 ILE A 35 -5.635 -5.772 3.356 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.006 -6.780 5.614 1.00 0.00 C ATOM 497 CD1 ILE A 35 -5.130 -7.028 2.686 1.00 0.00 C ATOM 0 H ILE A 35 -3.830 -3.313 4.952 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.672 -4.078 5.224 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.210 -5.854 4.957 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.718 -5.720 3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.219 -4.904 2.844 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.750 -7.755 5.199 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.707 -6.742 6.661 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.082 -6.625 5.538 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.416 -7.019 1.634 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.044 -7.072 2.767 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.566 -7.900 3.173 1.00 0.00 H new ATOM 509 N PRO A 36 -6.392 -4.374 7.735 1.00 0.00 N ATOM 510 CA PRO A 36 -6.238 -4.427 9.191 1.00 0.00 C ATOM 511 C PRO A 36 -5.155 -5.413 9.626 1.00 0.00 C ATOM 512 O PRO A 36 -4.281 -5.078 10.426 1.00 0.00 O ATOM 513 CB PRO A 36 -7.606 -4.896 9.679 1.00 0.00 C ATOM 514 CG PRO A 36 -8.564 -4.442 8.631 1.00 0.00 C ATOM 515 CD PRO A 36 -7.809 -4.425 7.326 1.00 0.00 C ATOM 0 HA PRO A 36 -5.931 -3.464 9.600 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.633 -5.979 9.797 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.849 -4.464 10.650 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.420 -5.114 8.573 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.952 -3.451 8.866 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.021 -5.313 6.730 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.081 -3.562 6.719 1.00 0.00 H new ATOM 523 N GLY A 37 -5.209 -6.621 9.077 1.00 0.00 N ATOM 524 CA GLY A 37 -4.203 -7.613 9.379 1.00 0.00 C ATOM 525 C GLY A 37 -4.589 -8.996 8.903 1.00 0.00 C ATOM 526 O GLY A 37 -5.745 -9.404 9.031 1.00 0.00 O ATOM 0 H GLY A 37 -5.933 -6.928 8.428 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.261 -7.323 8.914 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.034 -7.637 10.455 1.00 0.00 H new ATOM 530 N ALA A 38 -3.610 -9.689 8.332 1.00 0.00 N ATOM 531 CA ALA A 38 -3.752 -11.082 7.900 1.00 0.00 C ATOM 532 C ALA A 38 -4.899 -11.270 6.908 1.00 0.00 C ATOM 533 O ALA A 38 -5.899 -11.924 7.210 1.00 0.00 O ATOM 534 CB ALA A 38 -3.915 -12.008 9.102 1.00 0.00 C ATOM 0 H ALA A 38 -2.685 -9.299 8.153 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.834 -11.349 7.377 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.019 -13.037 8.757 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.039 -11.927 9.745 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -4.804 -11.722 9.664 1.00 0.00 H new ATOM 540 N THR A 39 -4.760 -10.669 5.731 1.00 0.00 N ATOM 541 CA THR A 39 -5.725 -10.845 4.647 1.00 0.00 C ATOM 542 C THR A 39 -5.027 -10.685 3.288 1.00 0.00 C ATOM 543 O THR A 39 -5.640 -10.363 2.268 1.00 0.00 O ATOM 544 CB THR A 39 -6.878 -9.826 4.765 1.00 0.00 C ATOM 545 OG1 THR A 39 -7.355 -9.774 6.117 1.00 0.00 O ATOM 546 CG2 THR A 39 -8.027 -10.206 3.852 1.00 0.00 C ATOM 0 H THR A 39 -3.982 -10.050 5.501 1.00 0.00 H new ATOM 0 HA THR A 39 -6.142 -11.849 4.723 1.00 0.00 H new ATOM 0 HB THR A 39 -6.495 -8.849 4.470 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.085 -9.124 6.181 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.828 -9.474 3.952 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.680 -10.226 2.819 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.400 -11.192 4.128 1.00 0.00 H new ATOM 554 N CYS A 40 -3.743 -10.963 3.277 1.00 0.00 N ATOM 555 CA CYS A 40 -2.915 -10.701 2.109 1.00 0.00 C ATOM 556 C CYS A 40 -2.508 -11.997 1.415 1.00 0.00 C ATOM 557 O CYS A 40 -1.812 -12.828 1.994 1.00 0.00 O ATOM 558 CB CYS A 40 -1.662 -9.924 2.520 1.00 0.00 C ATOM 559 SG CYS A 40 -2.014 -8.348 3.377 1.00 0.00 S ATOM 0 H CYS A 40 -3.242 -11.373 4.065 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.502 -10.107 1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.054 -10.552 3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.067 -9.717 1.631 1.00 0.00 H new ATOM 564 N PRO A 41 -2.952 -12.186 0.165 1.00 0.00 N ATOM 565 CA PRO A 41 -2.560 -13.345 -0.640 1.00 0.00 C ATOM 566 C PRO A 41 -1.085 -13.286 -1.049 1.00 0.00 C ATOM 567 O PRO A 41 -0.464 -12.224 -1.013 1.00 0.00 O ATOM 568 CB PRO A 41 -3.472 -13.258 -1.863 1.00 0.00 C ATOM 569 CG PRO A 41 -3.859 -11.827 -1.959 1.00 0.00 C ATOM 570 CD PRO A 41 -3.879 -11.296 -0.552 1.00 0.00 C ATOM 0 HA PRO A 41 -2.664 -14.282 -0.093 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.955 -13.587 -2.764 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.348 -13.896 -1.747 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.149 -11.273 -2.573 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.837 -11.720 -2.428 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.551 -10.257 -0.510 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.881 -11.331 -0.124 1.00 0.00 H new ATOM 578 N GLY A 42 -0.548 -14.433 -1.455 1.00 0.00 N ATOM 579 CA GLY A 42 0.879 -14.565 -1.722 1.00 0.00 C ATOM 580 C GLY A 42 1.413 -13.656 -2.816 1.00 0.00 C ATOM 581 O GLY A 42 2.583 -13.275 -2.783 1.00 0.00 O ATOM 0 H GLY A 42 -1.084 -15.288 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.426 -14.361 -0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.088 -15.599 -1.995 1.00 0.00 H new ATOM 585 N ASP A 43 0.575 -13.293 -3.775 1.00 0.00 N ATOM 586 CA ASP A 43 1.029 -12.516 -4.922 1.00 0.00 C ATOM 587 C ASP A 43 0.956 -11.034 -4.600 1.00 0.00 C ATOM 588 O ASP A 43 1.629 -10.206 -5.210 1.00 0.00 O ATOM 589 CB ASP A 43 0.168 -12.843 -6.145 1.00 0.00 C ATOM 590 CG ASP A 43 0.716 -12.252 -7.429 1.00 0.00 C ATOM 591 OD1 ASP A 43 1.787 -12.706 -7.882 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.060 -11.358 -7.998 1.00 0.00 O ATOM 0 H ASP A 43 -0.419 -13.522 -3.784 1.00 0.00 H new ATOM 0 HA ASP A 43 2.064 -12.774 -5.147 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.094 -13.925 -6.252 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.843 -12.469 -5.982 1.00 0.00 H new ATOM 597 N TYR A 44 0.151 -10.722 -3.597 1.00 0.00 N ATOM 598 CA TYR A 44 -0.104 -9.349 -3.207 1.00 0.00 C ATOM 599 C TYR A 44 0.457 -9.085 -1.816 1.00 0.00 C ATOM 600 O TYR A 44 -0.009 -8.204 -1.102 1.00 0.00 O ATOM 601 CB TYR A 44 -1.611 -9.076 -3.239 1.00 0.00 C ATOM 602 CG TYR A 44 -2.246 -9.376 -4.579 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.551 -9.157 -5.757 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.536 -9.877 -4.663 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.125 -9.421 -6.986 1.00 0.00 C ATOM 606 CE2 TYR A 44 -4.120 -10.142 -5.887 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.409 -9.915 -7.045 1.00 0.00 C ATOM 608 OH TYR A 44 -3.984 -10.175 -8.264 1.00 0.00 O ATOM 0 H TYR A 44 -0.342 -11.414 -3.033 1.00 0.00 H new ATOM 0 HA TYR A 44 0.391 -8.678 -3.909 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.098 -9.677 -2.471 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.789 -8.031 -2.986 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.542 -8.773 -5.714 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.094 -10.063 -3.757 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.570 -9.241 -7.895 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -5.129 -10.525 -5.936 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.892 -10.520 -8.131 1.00 0.00 H new ATOM 618 N ALA A 45 1.463 -9.865 -1.444 1.00 0.00 N ATOM 619 CA ALA A 45 2.137 -9.693 -0.162 1.00 0.00 C ATOM 620 C ALA A 45 3.510 -9.071 -0.380 1.00 0.00 C ATOM 621 O ALA A 45 4.416 -9.209 0.443 1.00 0.00 O ATOM 622 CB ALA A 45 2.263 -11.028 0.555 1.00 0.00 C ATOM 0 H ALA A 45 1.832 -10.626 -2.014 1.00 0.00 H new ATOM 0 HA ALA A 45 1.544 -9.026 0.463 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.768 -10.882 1.510 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.270 -11.442 0.729 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.841 -11.718 -0.060 1.00 0.00 H new ATOM 628 N ASN A 46 3.641 -8.381 -1.495 1.00 0.00 N ATOM 629 CA ASN A 46 4.897 -7.766 -1.882 1.00 0.00 C ATOM 630 C ASN A 46 4.797 -6.250 -1.726 1.00 0.00 C ATOM 631 O ASN A 46 4.744 -5.779 -0.568 1.00 0.00 O ATOM 632 CB ASN A 46 5.221 -8.139 -3.331 1.00 0.00 C ATOM 633 CG ASN A 46 6.625 -7.758 -3.741 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.553 -7.788 -2.937 1.00 0.00 O ATOM 635 ND2 ASN A 46 6.789 -7.397 -5.004 1.00 0.00 N ATOM 636 OXT ASN A 46 4.761 -5.540 -2.747 1.00 0.00 O ATOM 0 H ASN A 46 2.881 -8.230 -2.159 1.00 0.00 H new ATOM 0 HA ASN A 46 5.699 -8.128 -1.238 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.090 -9.213 -3.462 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.509 -7.648 -3.994 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.714 -7.130 -5.342 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.991 -7.386 -5.639 1.00 0.00 H new