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 Single : A 1 THR N :NH3+ 169:sc= 1.36 (180deg=1.24) USER MOD Single : A 1 THR OG1 : rot 164:sc= 1.07 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0977 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0495 K(o=-0.049,f=-1.3!) USER MOD Single : A 14 ASN : amide:sc= 0.748 K(o=0.75,f=0) USER MOD Single : A 21 THR OG1 : rot 140:sc= -1.15 USER MOD Single : A 28 THR OG1 : rot 94:sc= 1.24 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -81:sc= 1.21 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0103 USER MOD Single : A 44 TYR OH : rot -118:sc= 1.29 USER MOD Single : A 46 ASN : amide:sc= -3.97! K(o=-4!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.038 -4.242 8.149 1.00 0.00 N ATOM 2 CA THR A 1 -3.964 -4.909 7.390 1.00 0.00 C ATOM 3 C THR A 1 -3.725 -4.190 6.067 1.00 0.00 C ATOM 4 O THR A 1 -4.638 -4.049 5.250 1.00 0.00 O ATOM 5 CB THR A 1 -4.323 -6.377 7.105 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.989 -6.951 8.238 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.074 -7.185 6.792 1.00 0.00 C ATOM 0 H1 THR A 1 -5.319 -4.840 8.952 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.696 -3.326 8.503 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.858 -4.089 7.528 1.00 0.00 H new ATOM 0 HA THR A 1 -3.058 -4.875 7.996 1.00 0.00 H new ATOM 0 HB THR A 1 -4.987 -6.403 6.241 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.438 -7.779 7.968 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.351 -8.220 6.594 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.580 -6.767 5.915 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.394 -7.148 7.643 1.00 0.00 H new ATOM 17 N THR A 2 -2.507 -3.722 5.870 1.00 0.00 N ATOM 18 CA THR A 2 -2.137 -3.040 4.644 1.00 0.00 C ATOM 19 C THR A 2 -1.653 -4.056 3.611 1.00 0.00 C ATOM 20 O THR A 2 -0.690 -4.783 3.844 1.00 0.00 O ATOM 21 CB THR A 2 -1.027 -2.006 4.903 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.304 -1.279 6.112 1.00 0.00 O ATOM 23 CG2 THR A 2 -0.911 -1.030 3.745 1.00 0.00 C ATOM 0 H THR A 2 -1.751 -3.803 6.550 1.00 0.00 H new ATOM 0 HA THR A 2 -3.017 -2.520 4.265 1.00 0.00 H new ATOM 0 HB THR A 2 -0.084 -2.543 5.004 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.592 -0.624 6.270 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.119 -0.310 3.954 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.674 -1.576 2.832 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.856 -0.503 3.617 1.00 0.00 H new ATOM 31 N CYS A 3 -2.329 -4.108 2.485 1.00 0.00 N ATOM 32 CA CYS A 3 -2.008 -5.063 1.440 1.00 0.00 C ATOM 33 C CYS A 3 -1.587 -4.342 0.172 1.00 0.00 C ATOM 34 O CYS A 3 -2.423 -3.901 -0.621 1.00 0.00 O ATOM 35 CB CYS A 3 -3.209 -5.964 1.163 1.00 0.00 C ATOM 36 SG CYS A 3 -3.829 -6.828 2.642 1.00 0.00 S ATOM 0 H CYS A 3 -3.113 -3.494 2.265 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.176 -5.681 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.014 -5.363 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.933 -6.702 0.410 1.00 0.00 H new ATOM 41 N CYS A 4 -0.289 -4.193 0.003 1.00 0.00 N ATOM 42 CA CYS A 4 0.250 -3.525 -1.164 1.00 0.00 C ATOM 43 C CYS A 4 0.673 -4.557 -2.203 1.00 0.00 C ATOM 44 O CYS A 4 0.910 -5.717 -1.861 1.00 0.00 O ATOM 45 CB CYS A 4 1.438 -2.643 -0.770 1.00 0.00 C ATOM 46 SG CYS A 4 1.055 -1.364 0.478 1.00 0.00 S ATOM 0 H CYS A 4 0.415 -4.527 0.662 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.522 -2.888 -1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.235 -3.280 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.824 -2.155 -1.665 1.00 0.00 H new ATOM 51 N PRO A 5 0.723 -4.156 -3.486 1.00 0.00 N ATOM 52 CA PRO A 5 1.208 -5.014 -4.581 1.00 0.00 C ATOM 53 C PRO A 5 2.682 -5.405 -4.411 1.00 0.00 C ATOM 54 O PRO A 5 3.104 -5.805 -3.332 1.00 0.00 O ATOM 55 CB PRO A 5 1.015 -4.135 -5.829 1.00 0.00 C ATOM 56 CG PRO A 5 0.004 -3.122 -5.430 1.00 0.00 C ATOM 57 CD PRO A 5 0.273 -2.847 -3.983 1.00 0.00 C ATOM 0 HA PRO A 5 0.674 -5.963 -4.626 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.951 -3.663 -6.128 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.670 -4.725 -6.678 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.098 -2.215 -6.027 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.009 -3.497 -5.578 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.036 -2.079 -3.851 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.620 -2.501 -3.463 1.00 0.00 H new ATOM 65 N SER A 6 3.458 -5.305 -5.484 1.00 0.00 N ATOM 66 CA SER A 6 4.858 -5.703 -5.457 1.00 0.00 C ATOM 67 C SER A 6 5.697 -4.757 -4.584 1.00 0.00 C ATOM 68 O SER A 6 5.188 -3.784 -4.018 1.00 0.00 O ATOM 69 CB SER A 6 5.412 -5.753 -6.887 1.00 0.00 C ATOM 70 OG SER A 6 6.616 -6.504 -6.953 1.00 0.00 O ATOM 0 H SER A 6 3.139 -4.950 -6.386 1.00 0.00 H new ATOM 0 HA SER A 6 4.921 -6.697 -5.013 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.669 -6.195 -7.551 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.594 -4.739 -7.243 1.00 0.00 H new ATOM 0 HG SER A 6 6.942 -6.518 -7.877 1.00 0.00 H new ATOM 76 N ILE A 7 6.990 -5.058 -4.499 1.00 0.00 N ATOM 77 CA ILE A 7 7.916 -4.353 -3.615 1.00 0.00 C ATOM 78 C ILE A 7 7.952 -2.851 -3.896 1.00 0.00 C ATOM 79 O ILE A 7 7.906 -2.041 -2.968 1.00 0.00 O ATOM 80 CB ILE A 7 9.347 -4.919 -3.748 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.347 -6.436 -3.528 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.291 -4.238 -2.762 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.702 -7.077 -3.734 1.00 0.00 C ATOM 0 H ILE A 7 7.428 -5.801 -5.044 1.00 0.00 H new ATOM 0 HA ILE A 7 7.549 -4.508 -2.600 1.00 0.00 H new ATOM 0 HB ILE A 7 9.702 -4.715 -4.758 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.004 -6.648 -2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.630 -6.894 -4.210 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.293 -4.652 -2.873 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.316 -3.167 -2.963 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.939 -4.408 -1.745 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.627 -8.151 -3.562 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.039 -6.896 -4.755 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.418 -6.647 -3.034 1.00 0.00 H new ATOM 95 N VAL A 8 8.036 -2.483 -5.173 1.00 0.00 N ATOM 96 CA VAL A 8 8.103 -1.075 -5.565 1.00 0.00 C ATOM 97 C VAL A 8 6.888 -0.305 -5.047 1.00 0.00 C ATOM 98 O VAL A 8 7.017 0.818 -4.554 1.00 0.00 O ATOM 99 CB VAL A 8 8.207 -0.916 -7.099 1.00 0.00 C ATOM 100 CG1 VAL A 8 8.205 0.550 -7.500 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.460 -1.599 -7.626 1.00 0.00 C ATOM 0 H VAL A 8 8.059 -3.139 -5.954 1.00 0.00 H new ATOM 0 HA VAL A 8 9.005 -0.660 -5.115 1.00 0.00 H new ATOM 0 HB VAL A 8 7.333 -1.394 -7.541 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.279 0.631 -8.584 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.280 1.018 -7.164 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.055 1.054 -7.040 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.514 -1.475 -8.708 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.340 -1.151 -7.165 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.425 -2.661 -7.384 1.00 0.00 H new ATOM 111 N ALA A 9 5.716 -0.921 -5.137 1.00 0.00 N ATOM 112 CA ALA A 9 4.489 -0.308 -4.645 1.00 0.00 C ATOM 113 C ALA A 9 4.562 -0.080 -3.139 1.00 0.00 C ATOM 114 O ALA A 9 4.203 0.990 -2.648 1.00 0.00 O ATOM 115 CB ALA A 9 3.291 -1.171 -4.993 1.00 0.00 C ATOM 0 H ALA A 9 5.589 -1.846 -5.547 1.00 0.00 H new ATOM 0 HA ALA A 9 4.373 0.661 -5.130 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.382 -0.700 -4.619 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.224 -1.281 -6.075 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.405 -2.154 -4.535 1.00 0.00 H new ATOM 121 N ARG A 10 5.035 -1.090 -2.412 1.00 0.00 N ATOM 122 CA ARG A 10 5.233 -0.974 -0.969 1.00 0.00 C ATOM 123 C ARG A 10 6.221 0.147 -0.654 1.00 0.00 C ATOM 124 O ARG A 10 6.016 0.934 0.275 1.00 0.00 O ATOM 125 CB ARG A 10 5.742 -2.302 -0.393 1.00 0.00 C ATOM 126 CG ARG A 10 6.205 -2.216 1.056 1.00 0.00 C ATOM 127 CD ARG A 10 5.064 -1.912 2.017 1.00 0.00 C ATOM 128 NE ARG A 10 4.176 -3.054 2.198 1.00 0.00 N ATOM 129 CZ ARG A 10 3.350 -3.207 3.231 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.308 -2.292 4.196 1.00 0.00 N ATOM 131 NH2 ARG A 10 2.587 -4.289 3.311 1.00 0.00 N ATOM 0 H ARG A 10 5.289 -1.999 -2.799 1.00 0.00 H new ATOM 0 HA ARG A 10 4.275 -0.734 -0.508 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.948 -3.045 -0.466 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.569 -2.658 -1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.674 -3.158 1.340 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.967 -1.441 1.145 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.474 -1.616 2.983 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.491 -1.065 1.641 1.00 0.00 H new ATOM 0 HE ARG A 10 4.188 -3.784 1.486 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.910 -1.470 4.146 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.674 -2.413 4.986 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.634 -5.001 2.582 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.953 -4.409 4.101 1.00 0.00 H new ATOM 145 N SER A 11 7.288 0.215 -1.437 1.00 0.00 N ATOM 146 CA SER A 11 8.294 1.252 -1.280 1.00 0.00 C ATOM 147 C SER A 11 7.676 2.632 -1.499 1.00 0.00 C ATOM 148 O SER A 11 7.784 3.511 -0.643 1.00 0.00 O ATOM 149 CB SER A 11 9.451 1.014 -2.259 1.00 0.00 C ATOM 150 OG SER A 11 10.460 2.001 -2.121 1.00 0.00 O ATOM 0 H SER A 11 7.479 -0.442 -2.193 1.00 0.00 H new ATOM 0 HA SER A 11 8.685 1.213 -0.263 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.880 0.027 -2.084 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.072 1.020 -3.281 1.00 0.00 H new ATOM 0 HG SER A 11 11.183 1.820 -2.757 1.00 0.00 H new ATOM 156 N ASN A 12 7.003 2.808 -2.636 1.00 0.00 N ATOM 157 CA ASN A 12 6.367 4.084 -2.964 1.00 0.00 C ATOM 158 C ASN A 12 5.327 4.464 -1.916 1.00 0.00 C ATOM 159 O ASN A 12 5.168 5.641 -1.586 1.00 0.00 O ATOM 160 CB ASN A 12 5.716 4.030 -4.352 1.00 0.00 C ATOM 161 CG ASN A 12 6.728 4.121 -5.479 1.00 0.00 C ATOM 162 OD1 ASN A 12 7.775 4.757 -5.341 1.00 0.00 O ATOM 163 ND2 ASN A 12 6.427 3.491 -6.605 1.00 0.00 N ATOM 0 H ASN A 12 6.884 2.084 -3.345 1.00 0.00 H new ATOM 0 HA ASN A 12 7.146 4.847 -2.972 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.154 3.101 -4.449 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.001 4.847 -4.445 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.072 3.522 -7.395 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.551 2.975 -6.682 1.00 0.00 H new ATOM 170 N PHE A 13 4.627 3.462 -1.395 1.00 0.00 N ATOM 171 CA PHE A 13 3.630 3.681 -0.355 1.00 0.00 C ATOM 172 C PHE A 13 4.264 4.308 0.883 1.00 0.00 C ATOM 173 O PHE A 13 3.753 5.289 1.420 1.00 0.00 O ATOM 174 CB PHE A 13 2.945 2.360 0.014 1.00 0.00 C ATOM 175 CG PHE A 13 1.880 2.505 1.067 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.634 3.019 0.746 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.124 2.123 2.378 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.348 3.153 1.711 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.147 2.256 3.346 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.090 2.771 3.012 1.00 0.00 C ATOM 0 H PHE A 13 4.733 2.488 -1.677 1.00 0.00 H new ATOM 0 HA PHE A 13 2.881 4.371 -0.743 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.501 1.928 -0.883 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.699 1.656 0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.427 3.319 -0.271 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.088 1.717 2.645 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.315 3.556 1.447 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.351 1.957 4.364 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.855 2.875 3.768 1.00 0.00 H new ATOM 190 N ASN A 14 5.387 3.751 1.319 1.00 0.00 N ATOM 191 CA ASN A 14 6.075 4.247 2.509 1.00 0.00 C ATOM 192 C ASN A 14 6.680 5.622 2.272 1.00 0.00 C ATOM 193 O ASN A 14 6.611 6.492 3.139 1.00 0.00 O ATOM 194 CB ASN A 14 7.165 3.274 2.954 1.00 0.00 C ATOM 195 CG ASN A 14 6.617 2.109 3.749 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.501 2.181 4.972 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.280 1.024 3.074 1.00 0.00 N ATOM 0 H ASN A 14 5.842 2.957 0.869 1.00 0.00 H new ATOM 0 HA ASN A 14 5.329 4.331 3.299 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.689 2.895 2.076 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.899 3.808 3.558 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.910 0.211 3.567 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.390 0.999 2.060 1.00 0.00 H new ATOM 204 N VAL A 15 7.269 5.815 1.098 1.00 0.00 N ATOM 205 CA VAL A 15 7.868 7.098 0.749 1.00 0.00 C ATOM 206 C VAL A 15 6.802 8.190 0.704 1.00 0.00 C ATOM 207 O VAL A 15 7.031 9.316 1.139 1.00 0.00 O ATOM 208 CB VAL A 15 8.606 7.030 -0.608 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.184 8.386 -0.982 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.709 5.985 -0.562 1.00 0.00 C ATOM 0 H VAL A 15 7.345 5.102 0.373 1.00 0.00 H new ATOM 0 HA VAL A 15 8.598 7.339 1.521 1.00 0.00 H new ATOM 0 HB VAL A 15 7.882 6.744 -1.371 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.698 8.311 -1.940 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.378 9.116 -1.059 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.891 8.704 -0.216 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.218 5.951 -1.525 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.425 6.246 0.218 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.276 5.008 -0.345 1.00 0.00 H new ATOM 220 N CYS A 16 5.628 7.837 0.200 1.00 0.00 N ATOM 221 CA CYS A 16 4.511 8.769 0.131 1.00 0.00 C ATOM 222 C CYS A 16 3.925 9.006 1.521 1.00 0.00 C ATOM 223 O CYS A 16 3.419 10.081 1.816 1.00 0.00 O ATOM 224 CB CYS A 16 3.426 8.228 -0.808 1.00 0.00 C ATOM 225 SG CYS A 16 2.016 9.356 -1.072 1.00 0.00 S ATOM 0 H CYS A 16 5.424 6.908 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 16 4.878 9.718 -0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.879 8.002 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.051 7.287 -0.404 1.00 0.00 H new ATOM 230 N ARG A 17 4.034 8.000 2.381 1.00 0.00 N ATOM 231 CA ARG A 17 3.439 8.047 3.711 1.00 0.00 C ATOM 232 C ARG A 17 4.311 8.847 4.684 1.00 0.00 C ATOM 233 O ARG A 17 3.906 9.124 5.814 1.00 0.00 O ATOM 234 CB ARG A 17 3.235 6.615 4.227 1.00 0.00 C ATOM 235 CG ARG A 17 2.419 6.518 5.507 1.00 0.00 C ATOM 236 CD ARG A 17 1.048 7.145 5.335 1.00 0.00 C ATOM 237 NE ARG A 17 0.216 6.960 6.520 1.00 0.00 N ATOM 238 CZ ARG A 17 -0.592 7.893 7.022 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.694 9.083 6.438 1.00 0.00 N ATOM 240 NH2 ARG A 17 -1.302 7.628 8.111 1.00 0.00 N ATOM 0 H ARG A 17 4.534 7.134 2.178 1.00 0.00 H new ATOM 0 HA ARG A 17 2.475 8.552 3.644 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.742 6.029 3.451 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.211 6.161 4.398 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.310 5.472 5.793 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.950 7.016 6.318 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.158 8.210 5.131 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.552 6.704 4.470 1.00 0.00 H new ATOM 0 HE ARG A 17 0.256 6.058 6.995 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.151 9.288 5.599 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.315 9.791 6.829 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.227 6.715 8.559 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.922 8.338 8.501 1.00 0.00 H new ATOM 254 N LEU A 18 5.505 9.218 4.244 1.00 0.00 N ATOM 255 CA LEU A 18 6.426 9.961 5.094 1.00 0.00 C ATOM 256 C LEU A 18 5.999 11.440 5.215 1.00 0.00 C ATOM 257 O LEU A 18 5.883 11.953 6.331 1.00 0.00 O ATOM 258 CB LEU A 18 7.866 9.822 4.567 1.00 0.00 C ATOM 259 CG LEU A 18 8.983 9.996 5.607 1.00 0.00 C ATOM 260 CD1 LEU A 18 10.297 9.467 5.057 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.141 11.457 6.009 1.00 0.00 C ATOM 0 H LEU A 18 5.858 9.018 3.308 1.00 0.00 H new ATOM 0 HA LEU A 18 6.394 9.537 6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.971 8.838 4.111 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.015 10.557 3.776 1.00 0.00 H new ATOM 0 HG LEU A 18 8.707 9.426 6.494 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.082 9.596 5.803 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.192 8.408 4.819 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.561 10.017 4.154 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.939 11.547 6.746 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.390 12.051 5.130 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.207 11.819 6.439 1.00 0.00 H new ATOM 273 N PRO A 19 5.756 12.155 4.089 1.00 0.00 N ATOM 274 CA PRO A 19 5.284 13.548 4.125 1.00 0.00 C ATOM 275 C PRO A 19 3.848 13.667 4.645 1.00 0.00 C ATOM 276 O PRO A 19 3.202 12.666 4.962 1.00 0.00 O ATOM 277 CB PRO A 19 5.357 14.005 2.660 1.00 0.00 C ATOM 278 CG PRO A 19 6.177 12.974 1.964 1.00 0.00 C ATOM 279 CD PRO A 19 5.929 11.697 2.703 1.00 0.00 C ATOM 0 HA PRO A 19 5.887 14.154 4.802 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.362 14.078 2.221 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.814 14.991 2.578 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.887 12.884 0.917 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.235 13.237 1.980 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.043 11.181 2.333 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.765 11.004 2.607 1.00 0.00 H new ATOM 287 N GLY A 20 3.350 14.896 4.719 1.00 0.00 N ATOM 288 CA GLY A 20 2.019 15.134 5.248 1.00 0.00 C ATOM 289 C GLY A 20 0.941 15.008 4.191 1.00 0.00 C ATOM 290 O GLY A 20 0.388 16.008 3.730 1.00 0.00 O ATOM 0 H GLY A 20 3.846 15.736 4.421 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.819 14.425 6.052 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.979 16.132 5.686 1.00 0.00 H new ATOM 294 N THR A 21 0.659 13.782 3.794 1.00 0.00 N ATOM 295 CA THR A 21 -0.364 13.515 2.808 1.00 0.00 C ATOM 296 C THR A 21 -1.226 12.323 3.241 1.00 0.00 C ATOM 297 O THR A 21 -0.733 11.399 3.899 1.00 0.00 O ATOM 298 CB THR A 21 0.288 13.253 1.435 1.00 0.00 C ATOM 299 OG1 THR A 21 -0.703 13.141 0.408 1.00 0.00 O ATOM 300 CG2 THR A 21 1.139 11.997 1.456 1.00 0.00 C ATOM 0 H THR A 21 1.131 12.949 4.145 1.00 0.00 H new ATOM 0 HA THR A 21 -1.013 14.386 2.723 1.00 0.00 H new ATOM 0 HB THR A 21 0.930 14.107 1.219 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.388 13.594 -0.402 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.583 11.842 0.473 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.930 12.105 2.199 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.516 11.140 1.712 1.00 0.00 H new ATOM 308 N PRO A 22 -2.532 12.346 2.904 1.00 0.00 N ATOM 309 CA PRO A 22 -3.473 11.274 3.266 1.00 0.00 C ATOM 310 C PRO A 22 -3.024 9.897 2.782 1.00 0.00 C ATOM 311 O PRO A 22 -2.601 9.732 1.632 1.00 0.00 O ATOM 312 CB PRO A 22 -4.770 11.682 2.562 1.00 0.00 C ATOM 313 CG PRO A 22 -4.659 13.155 2.377 1.00 0.00 C ATOM 314 CD PRO A 22 -3.200 13.430 2.159 1.00 0.00 C ATOM 0 HA PRO A 22 -3.564 11.175 4.348 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.878 11.171 1.605 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.643 11.424 3.162 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.251 13.488 1.525 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.031 13.688 3.252 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.941 13.409 1.100 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.915 14.412 2.537 1.00 0.00 H new ATOM 322 N GLU A 23 -3.139 8.908 3.664 1.00 0.00 N ATOM 323 CA GLU A 23 -2.741 7.539 3.360 1.00 0.00 C ATOM 324 C GLU A 23 -3.566 6.956 2.216 1.00 0.00 C ATOM 325 O GLU A 23 -3.053 6.185 1.406 1.00 0.00 O ATOM 326 CB GLU A 23 -2.840 6.642 4.612 1.00 0.00 C ATOM 327 CG GLU A 23 -3.885 7.073 5.644 1.00 0.00 C ATOM 328 CD GLU A 23 -5.304 7.072 5.112 1.00 0.00 C ATOM 329 OE1 GLU A 23 -5.980 6.024 5.191 1.00 0.00 O ATOM 330 OE2 GLU A 23 -5.749 8.124 4.609 1.00 0.00 O ATOM 0 H GLU A 23 -3.509 9.033 4.606 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.700 7.568 3.039 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.066 5.625 4.293 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.864 6.614 5.097 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.829 6.407 6.505 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.640 8.074 5.999 1.00 0.00 H new ATOM 337 N ALA A 24 -4.836 7.338 2.153 1.00 0.00 N ATOM 338 CA ALA A 24 -5.734 6.875 1.108 1.00 0.00 C ATOM 339 C ALA A 24 -5.200 7.233 -0.272 1.00 0.00 C ATOM 340 O ALA A 24 -5.311 6.447 -1.213 1.00 0.00 O ATOM 341 CB ALA A 24 -7.119 7.466 1.309 1.00 0.00 C ATOM 0 H ALA A 24 -5.268 7.974 2.823 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.800 5.789 1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.783 7.112 0.521 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.509 7.156 2.278 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.059 8.554 1.272 1.00 0.00 H new ATOM 347 N LEU A 25 -4.593 8.406 -0.377 1.00 0.00 N ATOM 348 CA LEU A 25 -4.050 8.869 -1.630 1.00 0.00 C ATOM 349 C LEU A 25 -2.839 8.031 -2.026 1.00 0.00 C ATOM 350 O LEU A 25 -2.746 7.557 -3.158 1.00 0.00 O ATOM 351 CB LEU A 25 -3.677 10.346 -1.505 1.00 0.00 C ATOM 352 CG LEU A 25 -2.815 10.884 -2.635 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.549 10.817 -3.968 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.374 12.304 -2.339 1.00 0.00 C ATOM 0 H LEU A 25 -4.467 9.053 0.401 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.800 8.760 -2.413 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.593 10.934 -1.454 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.150 10.495 -0.563 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.928 10.254 -2.709 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.907 11.209 -4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.806 9.781 -4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.460 11.413 -3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.758 12.672 -3.159 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.251 12.942 -2.229 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.796 12.320 -1.415 1.00 0.00 H new ATOM 366 N CYS A 26 -1.929 7.827 -1.082 1.00 0.00 N ATOM 367 CA CYS A 26 -0.730 7.036 -1.338 1.00 0.00 C ATOM 368 C CYS A 26 -1.093 5.588 -1.645 1.00 0.00 C ATOM 369 O CYS A 26 -0.459 4.938 -2.479 1.00 0.00 O ATOM 370 CB CYS A 26 0.213 7.099 -0.138 1.00 0.00 C ATOM 371 SG CYS A 26 0.669 8.794 0.342 1.00 0.00 S ATOM 0 H CYS A 26 -1.997 8.197 -0.134 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.224 7.456 -2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.259 6.605 0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.119 6.539 -0.369 1.00 0.00 H new ATOM 376 N ALA A 27 -2.126 5.092 -0.975 1.00 0.00 N ATOM 377 CA ALA A 27 -2.621 3.746 -1.216 1.00 0.00 C ATOM 378 C ALA A 27 -3.153 3.624 -2.637 1.00 0.00 C ATOM 379 O ALA A 27 -2.774 2.718 -3.375 1.00 0.00 O ATOM 380 CB ALA A 27 -3.703 3.390 -0.206 1.00 0.00 C ATOM 0 H ALA A 27 -2.638 5.606 -0.258 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.795 3.045 -1.096 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.063 2.380 -0.400 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.291 3.441 0.802 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.530 4.094 -0.296 1.00 0.00 H new ATOM 386 N THR A 28 -4.011 4.560 -3.023 1.00 0.00 N ATOM 387 CA THR A 28 -4.598 4.561 -4.358 1.00 0.00 C ATOM 388 C THR A 28 -3.514 4.675 -5.433 1.00 0.00 C ATOM 389 O THR A 28 -3.541 3.961 -6.438 1.00 0.00 O ATOM 390 CB THR A 28 -5.597 5.725 -4.515 1.00 0.00 C ATOM 391 OG1 THR A 28 -6.553 5.695 -3.447 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.332 5.647 -5.843 1.00 0.00 C ATOM 0 H THR A 28 -4.317 5.331 -2.429 1.00 0.00 H new ATOM 0 HA THR A 28 -5.126 3.616 -4.485 1.00 0.00 H new ATOM 0 HB THR A 28 -5.031 6.656 -4.485 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.249 6.276 -2.719 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.029 6.482 -5.923 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.613 5.695 -6.660 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.883 4.708 -5.899 1.00 0.00 H new ATOM 400 N TYR A 29 -2.552 5.562 -5.191 1.00 0.00 N ATOM 401 CA TYR A 29 -1.470 5.827 -6.138 1.00 0.00 C ATOM 402 C TYR A 29 -0.610 4.587 -6.373 1.00 0.00 C ATOM 403 O TYR A 29 -0.155 4.341 -7.489 1.00 0.00 O ATOM 404 CB TYR A 29 -0.609 6.989 -5.622 1.00 0.00 C ATOM 405 CG TYR A 29 0.621 7.275 -6.455 1.00 0.00 C ATOM 406 CD1 TYR A 29 0.519 7.589 -7.805 1.00 0.00 C ATOM 407 CD2 TYR A 29 1.886 7.239 -5.883 1.00 0.00 C ATOM 408 CE1 TYR A 29 1.645 7.854 -8.560 1.00 0.00 C ATOM 409 CE2 TYR A 29 3.015 7.503 -6.632 1.00 0.00 C ATOM 410 CZ TYR A 29 2.890 7.811 -7.969 1.00 0.00 C ATOM 411 OH TYR A 29 4.013 8.081 -8.718 1.00 0.00 O ATOM 0 H TYR A 29 -2.500 6.116 -4.336 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.913 6.100 -7.096 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.222 7.889 -5.581 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.298 6.769 -4.601 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.455 7.626 -8.271 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.988 7.000 -4.835 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.551 8.094 -9.609 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.992 7.468 -6.172 1.00 0.00 H new ATOM 0 HH TYR A 29 4.809 8.009 -8.151 1.00 0.00 H new ATOM 421 N THR A 30 -0.396 3.800 -5.330 1.00 0.00 N ATOM 422 CA THR A 30 0.449 2.619 -5.440 1.00 0.00 C ATOM 423 C THR A 30 -0.350 1.386 -5.856 1.00 0.00 C ATOM 424 O THR A 30 0.197 0.440 -6.430 1.00 0.00 O ATOM 425 CB THR A 30 1.166 2.329 -4.110 1.00 0.00 C ATOM 426 OG1 THR A 30 0.214 2.317 -3.037 1.00 0.00 O ATOM 427 CG2 THR A 30 2.233 3.372 -3.830 1.00 0.00 C ATOM 0 H THR A 30 -0.792 3.955 -4.403 1.00 0.00 H new ATOM 0 HA THR A 30 1.187 2.833 -6.213 1.00 0.00 H new ATOM 0 HB THR A 30 1.646 1.353 -4.186 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.018 3.237 -2.763 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.725 3.144 -2.884 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.970 3.364 -4.633 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.772 4.358 -3.771 1.00 0.00 H new ATOM 435 N GLY A 31 -1.646 1.408 -5.578 1.00 0.00 N ATOM 436 CA GLY A 31 -2.480 0.249 -5.818 1.00 0.00 C ATOM 437 C GLY A 31 -2.573 -0.614 -4.579 1.00 0.00 C ATOM 438 O GLY A 31 -2.921 -1.791 -4.644 1.00 0.00 O ATOM 0 H GLY A 31 -2.136 2.213 -5.188 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.477 0.570 -6.119 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.071 -0.334 -6.643 1.00 0.00 H new ATOM 442 N CYS A 32 -2.247 -0.017 -3.447 1.00 0.00 N ATOM 443 CA CYS A 32 -2.258 -0.715 -2.175 1.00 0.00 C ATOM 444 C CYS A 32 -3.605 -0.531 -1.490 1.00 0.00 C ATOM 445 O CYS A 32 -4.218 0.532 -1.584 1.00 0.00 O ATOM 446 CB CYS A 32 -1.124 -0.192 -1.290 1.00 0.00 C ATOM 447 SG CYS A 32 -0.947 -1.051 0.306 1.00 0.00 S ATOM 0 H CYS A 32 -1.968 0.962 -3.384 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.104 -1.780 -2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.186 -0.275 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.289 0.869 -1.100 1.00 0.00 H new ATOM 452 N ILE A 33 -4.072 -1.570 -0.822 1.00 0.00 N ATOM 453 CA ILE A 33 -5.365 -1.524 -0.156 1.00 0.00 C ATOM 454 C ILE A 33 -5.213 -1.844 1.323 1.00 0.00 C ATOM 455 O ILE A 33 -4.335 -2.607 1.712 1.00 0.00 O ATOM 456 CB ILE A 33 -6.380 -2.504 -0.790 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.817 -3.930 -0.808 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.740 -2.051 -2.197 1.00 0.00 C ATOM 459 CD1 ILE A 33 -6.781 -4.966 -1.345 1.00 0.00 C ATOM 0 H ILE A 33 -3.577 -2.457 -0.725 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.749 -0.511 -0.277 1.00 0.00 H new ATOM 0 HB ILE A 33 -7.286 -2.505 -0.184 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.910 -3.944 -1.413 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.528 -4.208 0.205 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -7.455 -2.749 -2.632 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.183 -1.056 -2.157 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.840 -2.023 -2.812 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -6.308 -5.948 -1.325 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.679 -4.983 -0.727 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -7.051 -4.714 -2.371 1.00 0.00 H new ATOM 471 N ILE A 34 -6.058 -1.249 2.145 1.00 0.00 N ATOM 472 CA ILE A 34 -6.016 -1.489 3.578 1.00 0.00 C ATOM 473 C ILE A 34 -7.309 -2.143 4.044 1.00 0.00 C ATOM 474 O ILE A 34 -8.360 -1.498 4.113 1.00 0.00 O ATOM 475 CB ILE A 34 -5.776 -0.183 4.366 1.00 0.00 C ATOM 476 CG1 ILE A 34 -4.452 0.453 3.932 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.770 -0.455 5.865 1.00 0.00 C ATOM 478 CD1 ILE A 34 -4.183 1.804 4.561 1.00 0.00 C ATOM 0 H ILE A 34 -6.782 -0.596 1.846 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.180 -2.161 3.774 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.588 0.511 4.149 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.636 -0.223 4.185 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.451 0.562 2.847 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.599 0.477 6.403 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.731 -0.875 6.162 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.975 -1.162 6.103 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.227 2.188 4.204 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.978 2.498 4.287 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.150 1.700 5.646 1.00 0.00 H new ATOM 490 N ILE A 35 -7.228 -3.430 4.337 1.00 0.00 N ATOM 491 CA ILE A 35 -8.386 -4.191 4.781 1.00 0.00 C ATOM 492 C ILE A 35 -8.468 -4.205 6.304 1.00 0.00 C ATOM 493 O ILE A 35 -7.444 -4.279 6.988 1.00 0.00 O ATOM 494 CB ILE A 35 -8.362 -5.641 4.242 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.060 -6.345 4.638 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.538 -5.644 2.728 1.00 0.00 C ATOM 497 CD1 ILE A 35 -6.976 -7.782 4.167 1.00 0.00 C ATOM 0 H ILE A 35 -6.367 -3.973 4.275 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.270 -3.697 4.378 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.191 -6.190 4.688 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.217 -5.788 4.228 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.960 -6.321 5.723 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.519 -6.670 2.362 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.493 -5.185 2.472 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.728 -5.079 2.266 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.027 -8.214 4.485 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.798 -8.355 4.597 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.043 -7.813 3.079 1.00 0.00 H new ATOM 509 N PRO A 36 -9.685 -4.112 6.856 1.00 0.00 N ATOM 510 CA PRO A 36 -9.899 -4.067 8.305 1.00 0.00 C ATOM 511 C PRO A 36 -9.615 -5.403 8.989 1.00 0.00 C ATOM 512 O PRO A 36 -9.197 -5.439 10.146 1.00 0.00 O ATOM 513 CB PRO A 36 -11.385 -3.704 8.446 1.00 0.00 C ATOM 514 CG PRO A 36 -11.831 -3.286 7.084 1.00 0.00 C ATOM 515 CD PRO A 36 -10.953 -4.021 6.120 1.00 0.00 C ATOM 0 HA PRO A 36 -9.224 -3.356 8.782 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.964 -4.556 8.803 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.524 -2.899 9.168 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.880 -3.534 6.924 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.735 -2.208 6.956 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.353 -5.005 5.876 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.840 -3.481 5.180 1.00 0.00 H new ATOM 523 N GLY A 37 -9.823 -6.492 8.269 1.00 0.00 N ATOM 524 CA GLY A 37 -9.623 -7.803 8.846 1.00 0.00 C ATOM 525 C GLY A 37 -9.015 -8.763 7.857 1.00 0.00 C ATOM 526 O GLY A 37 -9.108 -8.534 6.647 1.00 0.00 O ATOM 0 H GLY A 37 -10.127 -6.492 7.295 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.975 -7.721 9.718 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.578 -8.196 9.194 1.00 0.00 H new ATOM 530 N ALA A 38 -8.395 -9.825 8.381 1.00 0.00 N ATOM 531 CA ALA A 38 -7.739 -10.855 7.589 1.00 0.00 C ATOM 532 C ALA A 38 -6.375 -10.385 7.115 1.00 0.00 C ATOM 533 O ALA A 38 -6.114 -9.184 7.002 1.00 0.00 O ATOM 534 CB ALA A 38 -8.596 -11.310 6.409 1.00 0.00 C ATOM 0 H ALA A 38 -8.337 -9.990 9.386 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.603 -11.720 8.239 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.064 -12.079 5.848 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.538 -11.716 6.778 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.798 -10.460 5.757 1.00 0.00 H new ATOM 540 N THR A 39 -5.498 -11.337 6.886 1.00 0.00 N ATOM 541 CA THR A 39 -4.178 -11.039 6.364 1.00 0.00 C ATOM 542 C THR A 39 -4.238 -10.916 4.843 1.00 0.00 C ATOM 543 O THR A 39 -5.273 -11.192 4.224 1.00 0.00 O ATOM 544 CB THR A 39 -3.136 -12.107 6.777 1.00 0.00 C ATOM 545 OG1 THR A 39 -1.809 -11.659 6.464 1.00 0.00 O ATOM 546 CG2 THR A 39 -3.397 -13.429 6.078 1.00 0.00 C ATOM 0 H THR A 39 -5.674 -12.328 7.053 1.00 0.00 H new ATOM 0 HA THR A 39 -3.856 -10.090 6.794 1.00 0.00 H new ATOM 0 HB THR A 39 -3.227 -12.256 7.853 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.161 -12.343 6.732 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.649 -14.159 6.388 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.390 -13.792 6.344 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.340 -13.287 4.999 1.00 0.00 H new ATOM 554 N CYS A 40 -3.134 -10.504 4.250 1.00 0.00 N ATOM 555 CA CYS A 40 -3.088 -10.237 2.823 1.00 0.00 C ATOM 556 C CYS A 40 -2.845 -11.512 2.025 1.00 0.00 C ATOM 557 O CYS A 40 -2.266 -12.474 2.533 1.00 0.00 O ATOM 558 CB CYS A 40 -1.989 -9.223 2.524 1.00 0.00 C ATOM 559 SG CYS A 40 -2.164 -7.663 3.447 1.00 0.00 S ATOM 0 H CYS A 40 -2.252 -10.346 4.737 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.055 -9.832 2.524 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.022 -9.668 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.988 -9.005 1.456 1.00 0.00 H new ATOM 564 N PRO A 41 -3.311 -11.544 0.767 1.00 0.00 N ATOM 565 CA PRO A 41 -3.039 -12.655 -0.145 1.00 0.00 C ATOM 566 C PRO A 41 -1.547 -12.791 -0.428 1.00 0.00 C ATOM 567 O PRO A 41 -0.821 -11.796 -0.443 1.00 0.00 O ATOM 568 CB PRO A 41 -3.796 -12.273 -1.424 1.00 0.00 C ATOM 569 CG PRO A 41 -4.793 -11.252 -0.998 1.00 0.00 C ATOM 570 CD PRO A 41 -4.157 -10.514 0.143 1.00 0.00 C ATOM 0 HA PRO A 41 -3.351 -13.614 0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.118 -11.871 -2.177 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.285 -13.141 -1.866 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.033 -10.574 -1.817 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.727 -11.722 -0.688 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.570 -9.663 -0.203 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.901 -10.126 0.839 1.00 0.00 H new ATOM 578 N GLY A 42 -1.099 -14.013 -0.671 1.00 0.00 N ATOM 579 CA GLY A 42 0.317 -14.263 -0.873 1.00 0.00 C ATOM 580 C GLY A 42 0.889 -13.507 -2.058 1.00 0.00 C ATOM 581 O GLY A 42 2.054 -13.105 -2.045 1.00 0.00 O ATOM 0 H GLY A 42 -1.692 -14.841 -0.733 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.862 -13.982 0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.474 -15.331 -1.020 1.00 0.00 H new ATOM 585 N ASP A 43 0.069 -13.291 -3.077 1.00 0.00 N ATOM 586 CA ASP A 43 0.513 -12.603 -4.285 1.00 0.00 C ATOM 587 C ASP A 43 0.187 -11.119 -4.207 1.00 0.00 C ATOM 588 O ASP A 43 0.317 -10.391 -5.193 1.00 0.00 O ATOM 589 CB ASP A 43 -0.155 -13.206 -5.522 1.00 0.00 C ATOM 590 CG ASP A 43 0.096 -14.691 -5.652 1.00 0.00 C ATOM 591 OD1 ASP A 43 1.153 -15.075 -6.192 1.00 0.00 O ATOM 592 OD2 ASP A 43 -0.763 -15.481 -5.205 1.00 0.00 O ATOM 0 H ASP A 43 -0.909 -13.582 -3.093 1.00 0.00 H new ATOM 0 HA ASP A 43 1.593 -12.727 -4.365 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.229 -13.025 -5.475 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.215 -12.699 -6.413 1.00 0.00 H new ATOM 597 N TYR A 44 -0.242 -10.678 -3.034 1.00 0.00 N ATOM 598 CA TYR A 44 -0.622 -9.290 -2.835 1.00 0.00 C ATOM 599 C TYR A 44 -0.151 -8.819 -1.463 1.00 0.00 C ATOM 600 O TYR A 44 -0.763 -7.953 -0.841 1.00 0.00 O ATOM 601 CB TYR A 44 -2.143 -9.147 -2.959 1.00 0.00 C ATOM 602 CG TYR A 44 -2.586 -7.830 -3.556 1.00 0.00 C ATOM 603 CD1 TYR A 44 -2.585 -7.646 -4.932 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.011 -6.779 -2.754 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.991 -6.452 -5.491 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.424 -5.581 -3.306 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.411 -5.423 -4.675 1.00 0.00 C ATOM 608 OH TYR A 44 -3.827 -4.236 -5.233 1.00 0.00 O ATOM 0 H TYR A 44 -0.335 -11.264 -2.204 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.150 -8.671 -3.598 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.526 -9.961 -3.574 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.591 -9.256 -1.971 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.261 -8.451 -5.575 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.019 -6.900 -1.681 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.980 -6.324 -6.563 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.755 -4.774 -2.669 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.244 -3.509 -4.929 1.00 0.00 H new ATOM 618 N ALA A 45 0.937 -9.412 -0.991 1.00 0.00 N ATOM 619 CA ALA A 45 1.507 -9.035 0.290 1.00 0.00 C ATOM 620 C ALA A 45 3.009 -8.827 0.176 1.00 0.00 C ATOM 621 O ALA A 45 3.791 -9.760 0.353 1.00 0.00 O ATOM 622 CB ALA A 45 1.197 -10.083 1.349 1.00 0.00 C ATOM 0 H ALA A 45 1.440 -10.155 -1.477 1.00 0.00 H new ATOM 0 HA ALA A 45 1.052 -8.092 0.594 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.634 -9.779 2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.117 -10.180 1.460 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.618 -11.042 1.046 1.00 0.00 H new ATOM 628 N ASN A 46 3.406 -7.621 -0.179 1.00 0.00 N ATOM 629 CA ASN A 46 4.810 -7.241 -0.173 1.00 0.00 C ATOM 630 C ASN A 46 4.994 -6.103 0.808 1.00 0.00 C ATOM 631 O ASN A 46 5.761 -6.261 1.779 1.00 0.00 O ATOM 632 CB ASN A 46 5.295 -6.812 -1.565 1.00 0.00 C ATOM 633 CG ASN A 46 5.497 -7.970 -2.533 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.347 -7.907 -3.423 1.00 0.00 O ATOM 635 ND2 ASN A 46 4.722 -9.030 -2.379 1.00 0.00 N ATOM 636 OXT ASN A 46 4.319 -5.075 0.633 1.00 0.00 O ATOM 0 H ASN A 46 2.772 -6.880 -0.478 1.00 0.00 H new ATOM 0 HA ASN A 46 5.403 -8.106 0.122 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.573 -6.116 -1.992 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.235 -6.271 -1.460 1.00 0.00 H new ATOM 0 HD21 ASN A 46 4.818 -9.828 -3.007 1.00 0.00 H new ATOM 0 HD22 ASN A 46 4.028 -9.050 -1.632 1.00 0.00 H new