USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 318 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 LEU N :NH3+ 162:sc= -0.999 (180deg=-1.55) USER MOD Single : A 5 CYS SG : rot 180:sc= -0.0266 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 1.26 K(o=1.3,f=-9.7!) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= -0.204 (180deg=-0.212) USER MOD Single : A 33 MET CE :methyl 174:sc= 0 (180deg=-0.05) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 23.960 19.771 -7.115 1.00 24.26 N ATOM 2 CA LEU A 1 22.915 18.809 -7.507 1.00 22.95 C ATOM 3 C LEU A 1 22.838 18.778 -9.031 1.00 21.25 C ATOM 4 O LEU A 1 23.460 19.632 -9.656 1.00 21.21 O ATOM 5 CB LEU A 1 21.556 19.103 -6.839 1.00 22.92 C ATOM 6 CG LEU A 1 20.947 20.518 -6.945 1.00 22.89 C ATOM 7 CD1 LEU A 1 21.636 21.563 -6.056 1.00 24.23 C ATOM 8 CD2 LEU A 1 20.826 21.048 -8.378 1.00 22.12 C ATOM 0 H1 LEU A 1 23.830 20.038 -6.118 1.00 24.26 H new ATOM 0 H2 LEU A 1 24.896 19.336 -7.238 1.00 24.26 H new ATOM 0 H3 LEU A 1 23.892 20.620 -7.712 1.00 24.26 H new ATOM 0 HA LEU A 1 23.183 17.816 -7.146 1.00 22.95 H new ATOM 0 HB2 LEU A 1 20.830 18.403 -7.253 1.00 22.92 H new ATOM 0 HB3 LEU A 1 21.656 18.869 -5.779 1.00 22.92 H new ATOM 0 HG LEU A 1 19.936 20.372 -6.565 1.00 22.89 H new ATOM 0 HD11 LEU A 1 21.150 22.530 -6.188 1.00 24.23 H new ATOM 0 HD12 LEU A 1 21.561 21.259 -5.012 1.00 24.23 H new ATOM 0 HD13 LEU A 1 22.686 21.644 -6.336 1.00 24.23 H new ATOM 0 HD21 LEU A 1 20.389 22.046 -8.361 1.00 22.12 H new ATOM 0 HD22 LEU A 1 21.815 21.092 -8.834 1.00 22.12 H new ATOM 0 HD23 LEU A 1 20.188 20.383 -8.959 1.00 22.12 H new ATOM 22 N ARG A 2 22.109 17.823 -9.619 1.00 20.08 N ATOM 23 CA ARG A 2 21.899 17.757 -11.063 1.00 18.56 C ATOM 24 C ARG A 2 20.657 16.914 -11.374 1.00 16.80 C ATOM 25 O ARG A 2 20.733 15.880 -12.044 1.00 16.60 O ATOM 26 CB ARG A 2 23.166 17.257 -11.781 1.00 19.41 C ATOM 27 CG ARG A 2 23.586 15.833 -11.372 1.00 19.99 C ATOM 28 CD ARG A 2 23.764 14.953 -12.618 1.00 19.64 C ATOM 29 NE ARG A 2 23.800 13.520 -12.283 1.00 19.90 N ATOM 30 CZ ARG A 2 22.716 12.739 -12.134 1.00 19.80 C ATOM 31 NH1 ARG A 2 21.489 13.275 -12.145 1.00 19.43 N ATOM 32 NH2 ARG A 2 22.866 11.418 -11.974 1.00 20.32 N ATOM 0 H ARG A 2 21.648 17.074 -9.102 1.00 20.08 H new ATOM 0 HA ARG A 2 21.710 18.759 -11.449 1.00 18.56 H new ATOM 0 HB2 ARG A 2 22.997 17.282 -12.858 1.00 19.41 H new ATOM 0 HB3 ARG A 2 23.987 17.943 -11.571 1.00 19.41 H new ATOM 0 HG2 ARG A 2 24.518 15.869 -10.807 1.00 19.99 H new ATOM 0 HG3 ARG A 2 22.832 15.398 -10.716 1.00 19.99 H new ATOM 0 HD2 ARG A 2 22.947 15.142 -13.314 1.00 19.64 H new ATOM 0 HD3 ARG A 2 24.687 15.229 -13.127 1.00 19.64 H new ATOM 0 HE ARG A 2 24.715 13.088 -12.154 1.00 19.90 H new ATOM 0 HH11 ARG A 2 21.373 14.281 -12.267 1.00 19.43 H new ATOM 0 HH12 ARG A 2 20.670 12.677 -12.031 1.00 19.43 H new ATOM 0 HH21 ARG A 2 23.800 11.008 -11.966 1.00 20.32 H new ATOM 0 HH22 ARG A 2 22.046 10.822 -11.861 1.00 20.32 H new ATOM 46 N ILE A 3 19.510 17.337 -10.839 1.00 15.79 N ATOM 47 CA ILE A 3 18.224 16.720 -11.109 1.00 14.15 C ATOM 48 C ILE A 3 17.760 17.107 -12.523 1.00 12.65 C ATOM 49 O ILE A 3 18.112 18.187 -12.990 1.00 12.71 O ATOM 50 CB ILE A 3 17.218 17.118 -10.009 1.00 14.22 C ATOM 51 CG1 ILE A 3 16.594 18.524 -10.122 1.00 14.31 C ATOM 52 CG2 ILE A 3 17.791 16.868 -8.605 1.00 15.29 C ATOM 53 CD1 ILE A 3 17.560 19.706 -9.985 1.00 15.17 C ATOM 0 H ILE A 3 19.455 18.129 -10.198 1.00 15.79 H new ATOM 0 HA ILE A 3 18.303 15.633 -11.085 1.00 14.15 H new ATOM 0 HB ILE A 3 16.374 16.450 -10.182 1.00 14.22 H new ATOM 0 HG12 ILE A 3 16.094 18.600 -11.088 1.00 14.31 H new ATOM 0 HG13 ILE A 3 15.824 18.620 -9.356 1.00 14.31 H new ATOM 0 HG21 ILE A 3 17.056 17.159 -7.855 1.00 15.29 H new ATOM 0 HG22 ILE A 3 18.026 15.810 -8.491 1.00 15.29 H new ATOM 0 HG23 ILE A 3 18.698 17.457 -8.472 1.00 15.29 H new ATOM 0 HD11 ILE A 3 17.007 20.641 -10.082 1.00 15.17 H new ATOM 0 HD12 ILE A 3 18.043 19.670 -9.009 1.00 15.17 H new ATOM 0 HD13 ILE A 3 18.317 19.650 -10.767 1.00 15.17 H new ATOM 65 N PRO A 4 16.988 16.257 -13.221 1.00 11.61 N ATOM 66 CA PRO A 4 16.542 16.543 -14.579 1.00 10.43 C ATOM 67 C PRO A 4 15.563 17.720 -14.625 1.00 9.25 C ATOM 68 O PRO A 4 15.566 18.483 -15.585 1.00 9.26 O ATOM 69 CB PRO A 4 15.916 15.243 -15.092 1.00 10.14 C ATOM 70 CG PRO A 4 15.471 14.528 -13.815 1.00 10.60 C ATOM 71 CD PRO A 4 16.544 14.936 -12.805 1.00 11.90 C ATOM 0 HA PRO A 4 17.373 16.853 -15.213 1.00 10.43 H new ATOM 0 HB2 PRO A 4 15.074 15.439 -15.756 1.00 10.14 H new ATOM 0 HB3 PRO A 4 16.634 14.647 -15.655 1.00 10.14 H new ATOM 0 HG2 PRO A 4 14.477 14.846 -13.499 1.00 10.60 H new ATOM 0 HG3 PRO A 4 15.433 13.447 -13.949 1.00 10.60 H new ATOM 0 HD2 PRO A 4 16.141 14.958 -11.792 1.00 11.90 H new ATOM 0 HD3 PRO A 4 17.371 14.226 -12.803 1.00 11.90 H new ATOM 79 N CYS A 5 14.717 17.856 -13.598 1.00 8.69 N ATOM 80 CA CYS A 5 13.773 18.961 -13.449 1.00 8.20 C ATOM 81 C CYS A 5 12.733 18.926 -14.570 1.00 6.62 C ATOM 82 O CYS A 5 12.442 19.921 -15.229 1.00 6.67 O ATOM 83 CB CYS A 5 14.498 20.310 -13.356 1.00 9.39 C ATOM 84 SG CYS A 5 13.344 21.534 -12.691 1.00 10.19 S ATOM 0 H CYS A 5 14.671 17.184 -12.832 1.00 8.69 H new ATOM 0 HA CYS A 5 13.239 18.839 -12.507 1.00 8.20 H new ATOM 0 HB2 CYS A 5 15.374 20.226 -12.713 1.00 9.39 H new ATOM 0 HB3 CYS A 5 14.853 20.618 -14.339 1.00 9.39 H new ATOM 0 HG CYS A 5 13.938 22.687 -12.601 1.00 10.19 H new ATOM 90 N CYS A 6 12.175 17.732 -14.784 1.00 5.77 N ATOM 91 CA CYS A 6 11.126 17.496 -15.772 1.00 4.81 C ATOM 92 C CYS A 6 10.191 16.358 -15.342 1.00 3.75 C ATOM 93 O CYS A 6 9.027 16.630 -15.055 1.00 3.76 O ATOM 94 CB CYS A 6 11.718 17.341 -17.178 1.00 5.61 C ATOM 95 SG CYS A 6 10.405 16.854 -18.325 1.00 6.04 S ATOM 0 H CYS A 6 12.444 16.894 -14.269 1.00 5.77 H new ATOM 0 HA CYS A 6 10.486 18.377 -15.824 1.00 4.81 H new ATOM 0 HB2 CYS A 6 12.170 18.279 -17.501 1.00 5.61 H new ATOM 0 HB3 CYS A 6 12.509 16.591 -17.172 1.00 5.61 H new ATOM 0 HG CYS A 6 10.899 16.723 -19.520 1.00 6.04 H new ATOM 101 N PRO A 7 10.648 15.094 -15.236 1.00 3.17 N ATOM 102 CA PRO A 7 9.822 14.002 -14.731 1.00 2.54 C ATOM 103 C PRO A 7 9.637 14.122 -13.209 1.00 2.06 C ATOM 104 O PRO A 7 10.134 13.298 -12.441 1.00 2.22 O ATOM 105 CB PRO A 7 10.564 12.724 -15.139 1.00 2.89 C ATOM 106 CG PRO A 7 12.027 13.160 -15.087 1.00 3.37 C ATOM 107 CD PRO A 7 11.953 14.586 -15.631 1.00 3.60 C ATOM 0 HA PRO A 7 8.812 14.010 -15.141 1.00 2.54 H new ATOM 0 HB2 PRO A 7 10.361 11.901 -14.454 1.00 2.89 H new ATOM 0 HB3 PRO A 7 10.276 12.388 -16.135 1.00 2.89 H new ATOM 0 HG2 PRO A 7 12.426 13.130 -14.073 1.00 3.37 H new ATOM 0 HG3 PRO A 7 12.665 12.522 -15.699 1.00 3.37 H new ATOM 0 HD2 PRO A 7 12.753 15.203 -15.221 1.00 3.60 H new ATOM 0 HD3 PRO A 7 12.065 14.597 -16.715 1.00 3.60 H new ATOM 115 N VAL A 8 8.911 15.154 -12.778 1.00 1.88 N ATOM 116 CA VAL A 8 8.552 15.435 -11.396 1.00 1.65 C ATOM 117 C VAL A 8 7.024 15.447 -11.326 1.00 1.53 C ATOM 118 O VAL A 8 6.355 15.505 -12.356 1.00 2.54 O ATOM 119 CB VAL A 8 9.166 16.781 -10.958 1.00 2.39 C ATOM 120 CG1 VAL A 8 9.012 17.041 -9.453 1.00 3.38 C ATOM 121 CG2 VAL A 8 10.663 16.853 -11.302 1.00 3.21 C ATOM 0 H VAL A 8 8.539 15.852 -13.423 1.00 1.88 H new ATOM 0 HA VAL A 8 8.942 14.679 -10.714 1.00 1.65 H new ATOM 0 HB VAL A 8 8.614 17.543 -11.507 1.00 2.39 H new ATOM 0 HG11 VAL A 8 9.462 18.001 -9.202 1.00 3.38 H new ATOM 0 HG12 VAL A 8 7.954 17.057 -9.193 1.00 3.38 H new ATOM 0 HG13 VAL A 8 9.511 16.249 -8.894 1.00 3.38 H new ATOM 0 HG21 VAL A 8 11.064 17.814 -10.980 1.00 3.21 H new ATOM 0 HG22 VAL A 8 11.193 16.049 -10.791 1.00 3.21 H new ATOM 0 HG23 VAL A 8 10.794 16.747 -12.379 1.00 3.21 H new ATOM 131 N ASN A 9 6.469 15.342 -10.117 1.00 1.21 N ATOM 132 CA ASN A 9 5.036 15.326 -9.811 1.00 1.12 C ATOM 133 C ASN A 9 4.322 14.048 -10.266 1.00 1.04 C ATOM 134 O ASN A 9 3.582 13.445 -9.494 1.00 1.26 O ATOM 135 CB ASN A 9 4.322 16.590 -10.307 1.00 1.45 C ATOM 136 CG ASN A 9 2.894 16.640 -9.769 1.00 2.01 C ATOM 137 OD1 ASN A 9 2.673 16.502 -8.566 1.00 3.04 O ATOM 138 ND2 ASN A 9 1.908 16.819 -10.641 1.00 2.85 N ATOM 0 H ASN A 9 7.040 15.261 -9.276 1.00 1.21 H new ATOM 0 HA ASN A 9 4.975 15.324 -8.723 1.00 1.12 H new ATOM 0 HB2 ASN A 9 4.870 17.475 -9.985 1.00 1.45 H new ATOM 0 HB3 ASN A 9 4.308 16.603 -11.397 1.00 1.45 H new ATOM 0 HD21 ASN A 9 0.941 16.845 -10.319 1.00 2.85 H new ATOM 0 HD22 ASN A 9 2.118 16.931 -11.633 1.00 2.85 H new ATOM 145 N LEU A 10 4.580 13.602 -11.492 1.00 1.00 N ATOM 146 CA LEU A 10 4.146 12.314 -12.002 1.00 0.99 C ATOM 147 C LEU A 10 4.868 11.205 -11.238 1.00 0.91 C ATOM 148 O LEU A 10 4.238 10.282 -10.731 1.00 0.99 O ATOM 149 CB LEU A 10 4.423 12.288 -13.514 1.00 1.18 C ATOM 150 CG LEU A 10 3.880 11.056 -14.259 1.00 1.58 C ATOM 151 CD1 LEU A 10 3.751 11.400 -15.748 1.00 2.64 C ATOM 152 CD2 LEU A 10 4.801 9.837 -14.127 1.00 3.25 C ATOM 0 H LEU A 10 5.111 14.144 -12.173 1.00 1.00 H new ATOM 0 HA LEU A 10 3.078 12.152 -11.854 1.00 0.99 H new ATOM 0 HB2 LEU A 10 3.991 13.183 -13.962 1.00 1.18 H new ATOM 0 HB3 LEU A 10 5.500 12.342 -13.671 1.00 1.18 H new ATOM 0 HG LEU A 10 2.917 10.801 -13.815 1.00 1.58 H new ATOM 0 HD11 LEU A 10 3.367 10.535 -16.289 1.00 2.64 H new ATOM 0 HD12 LEU A 10 3.065 12.238 -15.870 1.00 2.64 H new ATOM 0 HD13 LEU A 10 4.729 11.671 -16.145 1.00 2.64 H new ATOM 0 HD21 LEU A 10 4.371 8.996 -14.671 1.00 3.25 H new ATOM 0 HD22 LEU A 10 5.781 10.075 -14.541 1.00 3.25 H new ATOM 0 HD23 LEU A 10 4.907 9.573 -13.075 1.00 3.25 H new ATOM 164 N LYS A 11 6.197 11.288 -11.125 1.00 0.80 N ATOM 165 CA LYS A 11 6.996 10.176 -10.620 1.00 0.69 C ATOM 166 C LYS A 11 6.564 9.785 -9.204 1.00 0.49 C ATOM 167 O LYS A 11 6.508 8.606 -8.858 1.00 0.53 O ATOM 168 CB LYS A 11 8.496 10.492 -10.752 1.00 0.73 C ATOM 169 CG LYS A 11 9.038 11.553 -9.776 1.00 2.40 C ATOM 170 CD LYS A 11 9.594 10.961 -8.468 1.00 3.00 C ATOM 171 CE LYS A 11 11.097 10.638 -8.545 1.00 3.35 C ATOM 172 NZ LYS A 11 11.427 9.668 -9.609 1.00 3.08 N ATOM 0 H LYS A 11 6.739 12.115 -11.377 1.00 0.80 H new ATOM 0 HA LYS A 11 6.816 9.292 -11.232 1.00 0.69 H new ATOM 0 HB2 LYS A 11 9.058 9.569 -10.607 1.00 0.73 H new ATOM 0 HB3 LYS A 11 8.691 10.827 -11.771 1.00 0.73 H new ATOM 0 HG2 LYS A 11 9.825 12.121 -10.271 1.00 2.40 H new ATOM 0 HG3 LYS A 11 8.240 12.256 -9.537 1.00 2.40 H new ATOM 0 HD2 LYS A 11 9.421 11.665 -7.654 1.00 3.00 H new ATOM 0 HD3 LYS A 11 9.045 10.052 -8.225 1.00 3.00 H new ATOM 0 HE2 LYS A 11 11.652 11.560 -8.717 1.00 3.35 H new ATOM 0 HE3 LYS A 11 11.427 10.241 -7.585 1.00 3.35 H new ATOM 0 HZ1 LYS A 11 12.447 9.465 -9.589 1.00 3.08 H new ATOM 0 HZ2 LYS A 11 10.896 8.788 -9.453 1.00 3.08 H new ATOM 0 HZ3 LYS A 11 11.171 10.068 -10.535 1.00 3.08 H new ATOM 186 N ARG A 12 6.236 10.789 -8.387 1.00 0.41 N ATOM 187 CA ARG A 12 5.786 10.560 -7.023 1.00 0.39 C ATOM 188 C ARG A 12 4.444 9.827 -6.979 1.00 0.33 C ATOM 189 O ARG A 12 4.157 9.144 -6.003 1.00 0.40 O ATOM 190 CB ARG A 12 5.749 11.860 -6.203 1.00 0.62 C ATOM 191 CG ARG A 12 4.805 12.888 -6.831 1.00 1.93 C ATOM 192 CD ARG A 12 4.477 14.077 -5.923 1.00 2.54 C ATOM 193 NE ARG A 12 3.308 14.807 -6.452 1.00 4.14 N ATOM 194 CZ ARG A 12 2.021 14.466 -6.275 1.00 5.34 C ATOM 195 NH1 ARG A 12 1.690 13.423 -5.505 1.00 5.53 N ATOM 196 NH2 ARG A 12 1.074 15.179 -6.888 1.00 6.98 N ATOM 0 H ARG A 12 6.276 11.773 -8.654 1.00 0.41 H new ATOM 0 HA ARG A 12 6.523 9.908 -6.555 1.00 0.39 H new ATOM 0 HB2 ARG A 12 5.426 11.641 -5.185 1.00 0.62 H new ATOM 0 HB3 ARG A 12 6.753 12.279 -6.136 1.00 0.62 H new ATOM 0 HG2 ARG A 12 5.253 13.261 -7.752 1.00 1.93 H new ATOM 0 HG3 ARG A 12 3.876 12.390 -7.108 1.00 1.93 H new ATOM 0 HD2 ARG A 12 4.271 13.727 -4.912 1.00 2.54 H new ATOM 0 HD3 ARG A 12 5.336 14.745 -5.860 1.00 2.54 H new ATOM 0 HE ARG A 12 3.494 15.646 -7.001 1.00 4.14 H new ATOM 0 HH11 ARG A 12 2.419 12.877 -5.045 1.00 5.53 H new ATOM 0 HH12 ARG A 12 0.709 13.174 -5.378 1.00 5.53 H new ATOM 0 HH21 ARG A 12 1.333 15.969 -7.480 1.00 6.98 H new ATOM 0 HH22 ARG A 12 0.091 14.934 -6.765 1.00 6.98 H new ATOM 210 N LEU A 13 3.622 9.951 -8.023 1.00 0.29 N ATOM 211 CA LEU A 13 2.342 9.262 -8.087 1.00 0.32 C ATOM 212 C LEU A 13 2.604 7.759 -8.066 1.00 0.29 C ATOM 213 O LEU A 13 1.987 7.029 -7.299 1.00 0.33 O ATOM 214 CB LEU A 13 1.527 9.737 -9.293 1.00 0.39 C ATOM 215 CG LEU A 13 0.072 9.241 -9.404 1.00 0.72 C ATOM 216 CD1 LEU A 13 -0.032 7.845 -10.032 1.00 2.36 C ATOM 217 CD2 LEU A 13 -0.689 9.295 -8.075 1.00 2.00 C ATOM 0 H LEU A 13 3.827 10.528 -8.839 1.00 0.29 H new ATOM 0 HA LEU A 13 1.726 9.501 -7.220 1.00 0.32 H new ATOM 0 HB2 LEU A 13 1.512 10.827 -9.281 1.00 0.39 H new ATOM 0 HB3 LEU A 13 2.056 9.435 -10.197 1.00 0.39 H new ATOM 0 HG LEU A 13 -0.412 9.946 -10.080 1.00 0.72 H new ATOM 0 HD11 LEU A 13 -1.079 7.547 -10.085 1.00 2.36 H new ATOM 0 HD12 LEU A 13 0.391 7.865 -11.036 1.00 2.36 H new ATOM 0 HD13 LEU A 13 0.518 7.129 -9.421 1.00 2.36 H new ATOM 0 HD21 LEU A 13 -1.706 8.932 -8.223 1.00 2.00 H new ATOM 0 HD22 LEU A 13 -0.184 8.668 -7.341 1.00 2.00 H new ATOM 0 HD23 LEU A 13 -0.719 10.323 -7.715 1.00 2.00 H new ATOM 229 N LEU A 14 3.568 7.302 -8.868 1.00 0.25 N ATOM 230 CA LEU A 14 3.960 5.903 -8.897 1.00 0.29 C ATOM 231 C LEU A 14 4.404 5.445 -7.501 1.00 0.25 C ATOM 232 O LEU A 14 3.961 4.412 -7.002 1.00 0.28 O ATOM 233 CB LEU A 14 5.056 5.704 -9.958 1.00 0.33 C ATOM 234 CG LEU A 14 5.028 4.331 -10.650 1.00 0.50 C ATOM 235 CD1 LEU A 14 6.157 4.275 -11.686 1.00 2.14 C ATOM 236 CD2 LEU A 14 5.180 3.159 -9.675 1.00 2.00 C ATOM 0 H LEU A 14 4.094 7.894 -9.511 1.00 0.25 H new ATOM 0 HA LEU A 14 3.109 5.281 -9.176 1.00 0.29 H new ATOM 0 HB2 LEU A 14 4.957 6.481 -10.716 1.00 0.33 H new ATOM 0 HB3 LEU A 14 6.030 5.840 -9.487 1.00 0.33 H new ATOM 0 HG LEU A 14 4.050 4.226 -11.120 1.00 0.50 H new ATOM 0 HD11 LEU A 14 6.147 3.305 -12.183 1.00 2.14 H new ATOM 0 HD12 LEU A 14 6.012 5.063 -12.425 1.00 2.14 H new ATOM 0 HD13 LEU A 14 7.116 4.417 -11.187 1.00 2.14 H new ATOM 0 HD21 LEU A 14 5.152 2.220 -10.228 1.00 2.00 H new ATOM 0 HD22 LEU A 14 6.132 3.243 -9.151 1.00 2.00 H new ATOM 0 HD23 LEU A 14 4.364 3.179 -8.952 1.00 2.00 H new ATOM 248 N VAL A 15 5.236 6.251 -6.838 1.00 0.21 N ATOM 249 CA VAL A 15 5.662 5.958 -5.473 1.00 0.23 C ATOM 250 C VAL A 15 4.436 5.832 -4.560 1.00 0.24 C ATOM 251 O VAL A 15 4.313 4.863 -3.815 1.00 0.27 O ATOM 252 CB VAL A 15 6.671 7.007 -4.968 1.00 0.28 C ATOM 253 CG1 VAL A 15 7.123 6.689 -3.536 1.00 0.43 C ATOM 254 CG2 VAL A 15 7.914 7.044 -5.869 1.00 0.36 C ATOM 0 H VAL A 15 5.626 7.110 -7.226 1.00 0.21 H new ATOM 0 HA VAL A 15 6.184 5.001 -5.459 1.00 0.23 H new ATOM 0 HB VAL A 15 6.168 7.974 -4.989 1.00 0.28 H new ATOM 0 HG11 VAL A 15 7.835 7.444 -3.203 1.00 0.43 H new ATOM 0 HG12 VAL A 15 6.258 6.688 -2.873 1.00 0.43 H new ATOM 0 HG13 VAL A 15 7.598 5.708 -3.514 1.00 0.43 H new ATOM 0 HG21 VAL A 15 8.613 7.792 -5.494 1.00 0.36 H new ATOM 0 HG22 VAL A 15 8.394 6.065 -5.867 1.00 0.36 H new ATOM 0 HG23 VAL A 15 7.619 7.301 -6.886 1.00 0.36 H new ATOM 264 N VAL A 16 3.507 6.790 -4.635 1.00 0.27 N ATOM 265 CA VAL A 16 2.273 6.739 -3.867 1.00 0.34 C ATOM 266 C VAL A 16 1.521 5.443 -4.168 1.00 0.36 C ATOM 267 O VAL A 16 1.092 4.777 -3.233 1.00 0.39 O ATOM 268 CB VAL A 16 1.429 8.008 -4.092 1.00 0.38 C ATOM 269 CG1 VAL A 16 0.007 7.861 -3.531 1.00 0.48 C ATOM 270 CG2 VAL A 16 2.091 9.209 -3.403 1.00 0.42 C ATOM 0 H VAL A 16 3.594 7.615 -5.228 1.00 0.27 H new ATOM 0 HA VAL A 16 2.507 6.726 -2.802 1.00 0.34 H new ATOM 0 HB VAL A 16 1.369 8.162 -5.169 1.00 0.38 H new ATOM 0 HG11 VAL A 16 -0.552 8.779 -3.712 1.00 0.48 H new ATOM 0 HG12 VAL A 16 -0.494 7.028 -4.024 1.00 0.48 H new ATOM 0 HG13 VAL A 16 0.057 7.672 -2.459 1.00 0.48 H new ATOM 0 HG21 VAL A 16 1.487 10.101 -3.568 1.00 0.42 H new ATOM 0 HG22 VAL A 16 2.170 9.017 -2.333 1.00 0.42 H new ATOM 0 HG23 VAL A 16 3.087 9.363 -3.818 1.00 0.42 H new ATOM 280 N VAL A 17 1.380 5.046 -5.437 1.00 0.36 N ATOM 281 CA VAL A 17 0.743 3.791 -5.786 1.00 0.40 C ATOM 282 C VAL A 17 1.434 2.629 -5.065 1.00 0.37 C ATOM 283 O VAL A 17 0.771 1.828 -4.411 1.00 0.39 O ATOM 284 CB VAL A 17 0.681 3.624 -7.315 1.00 0.43 C ATOM 285 CG1 VAL A 17 0.282 2.201 -7.714 1.00 0.51 C ATOM 286 CG2 VAL A 17 -0.347 4.598 -7.905 1.00 0.50 C ATOM 0 H VAL A 17 1.704 5.587 -6.239 1.00 0.36 H new ATOM 0 HA VAL A 17 -0.292 3.793 -5.443 1.00 0.40 H new ATOM 0 HB VAL A 17 1.677 3.832 -7.704 1.00 0.43 H new ATOM 0 HG11 VAL A 17 0.249 2.123 -8.801 1.00 0.51 H new ATOM 0 HG12 VAL A 17 1.013 1.494 -7.322 1.00 0.51 H new ATOM 0 HG13 VAL A 17 -0.701 1.970 -7.304 1.00 0.51 H new ATOM 0 HG21 VAL A 17 -0.386 4.475 -8.987 1.00 0.50 H new ATOM 0 HG22 VAL A 17 -1.329 4.391 -7.481 1.00 0.50 H new ATOM 0 HG23 VAL A 17 -0.057 5.621 -7.667 1.00 0.50 H new ATOM 296 N VAL A 18 2.764 2.540 -5.148 1.00 0.33 N ATOM 297 CA VAL A 18 3.514 1.502 -4.459 1.00 0.32 C ATOM 298 C VAL A 18 3.216 1.521 -2.955 1.00 0.33 C ATOM 299 O VAL A 18 2.958 0.474 -2.360 1.00 0.34 O ATOM 300 CB VAL A 18 5.017 1.613 -4.774 1.00 0.30 C ATOM 301 CG1 VAL A 18 5.849 0.635 -3.931 1.00 0.32 C ATOM 302 CG2 VAL A 18 5.277 1.307 -6.255 1.00 0.32 C ATOM 0 H VAL A 18 3.341 3.182 -5.691 1.00 0.33 H new ATOM 0 HA VAL A 18 3.190 0.529 -4.828 1.00 0.32 H new ATOM 0 HB VAL A 18 5.315 2.634 -4.536 1.00 0.30 H new ATOM 0 HG11 VAL A 18 6.904 0.744 -4.183 1.00 0.32 H new ATOM 0 HG12 VAL A 18 5.704 0.852 -2.873 1.00 0.32 H new ATOM 0 HG13 VAL A 18 5.530 -0.386 -4.139 1.00 0.32 H new ATOM 0 HG21 VAL A 18 6.344 1.390 -6.462 1.00 0.32 H new ATOM 0 HG22 VAL A 18 4.941 0.295 -6.482 1.00 0.32 H new ATOM 0 HG23 VAL A 18 4.731 2.018 -6.875 1.00 0.32 H new ATOM 312 N VAL A 19 3.227 2.704 -2.333 1.00 0.32 N ATOM 313 CA VAL A 19 2.946 2.824 -0.911 1.00 0.34 C ATOM 314 C VAL A 19 1.537 2.305 -0.632 1.00 0.36 C ATOM 315 O VAL A 19 1.344 1.509 0.280 1.00 0.36 O ATOM 316 CB VAL A 19 3.164 4.271 -0.431 1.00 0.35 C ATOM 317 CG1 VAL A 19 2.659 4.478 1.004 1.00 0.39 C ATOM 318 CG2 VAL A 19 4.658 4.622 -0.465 1.00 0.33 C ATOM 0 H VAL A 19 3.428 3.589 -2.798 1.00 0.32 H new ATOM 0 HA VAL A 19 3.642 2.211 -0.338 1.00 0.34 H new ATOM 0 HB VAL A 19 2.600 4.917 -1.104 1.00 0.35 H new ATOM 0 HG11 VAL A 19 2.831 5.511 1.305 1.00 0.39 H new ATOM 0 HG12 VAL A 19 1.592 4.260 1.049 1.00 0.39 H new ATOM 0 HG13 VAL A 19 3.195 3.810 1.678 1.00 0.39 H new ATOM 0 HG21 VAL A 19 4.799 5.647 -0.123 1.00 0.33 H new ATOM 0 HG22 VAL A 19 5.206 3.943 0.189 1.00 0.33 H new ATOM 0 HG23 VAL A 19 5.032 4.525 -1.484 1.00 0.33 H new ATOM 328 N VAL A 20 0.559 2.725 -1.434 1.00 0.38 N ATOM 329 CA VAL A 20 -0.816 2.277 -1.329 1.00 0.41 C ATOM 330 C VAL A 20 -0.886 0.748 -1.407 1.00 0.39 C ATOM 331 O VAL A 20 -1.522 0.126 -0.562 1.00 0.39 O ATOM 332 CB VAL A 20 -1.711 2.989 -2.361 1.00 0.44 C ATOM 333 CG1 VAL A 20 -3.096 2.336 -2.472 1.00 0.50 C ATOM 334 CG2 VAL A 20 -1.909 4.458 -1.960 1.00 0.48 C ATOM 0 H VAL A 20 0.710 3.398 -2.186 1.00 0.38 H new ATOM 0 HA VAL A 20 -1.212 2.556 -0.352 1.00 0.41 H new ATOM 0 HB VAL A 20 -1.206 2.912 -3.324 1.00 0.44 H new ATOM 0 HG11 VAL A 20 -3.692 2.871 -3.211 1.00 0.50 H new ATOM 0 HG12 VAL A 20 -2.984 1.296 -2.780 1.00 0.50 H new ATOM 0 HG13 VAL A 20 -3.596 2.376 -1.504 1.00 0.50 H new ATOM 0 HG21 VAL A 20 -2.543 4.954 -2.695 1.00 0.48 H new ATOM 0 HG22 VAL A 20 -2.384 4.507 -0.980 1.00 0.48 H new ATOM 0 HG23 VAL A 20 -0.941 4.958 -1.920 1.00 0.48 H new ATOM 344 N VAL A 21 -0.224 0.127 -2.386 1.00 0.38 N ATOM 345 CA VAL A 21 -0.183 -1.317 -2.520 1.00 0.37 C ATOM 346 C VAL A 21 0.388 -1.956 -1.249 1.00 0.34 C ATOM 347 O VAL A 21 -0.182 -2.912 -0.724 1.00 0.32 O ATOM 348 CB VAL A 21 0.630 -1.654 -3.778 1.00 0.38 C ATOM 349 CG1 VAL A 21 0.984 -3.136 -3.842 1.00 0.39 C ATOM 350 CG2 VAL A 21 -0.160 -1.291 -5.044 1.00 0.41 C ATOM 0 H VAL A 21 0.299 0.622 -3.108 1.00 0.38 H new ATOM 0 HA VAL A 21 -1.185 -1.729 -2.637 1.00 0.37 H new ATOM 0 HB VAL A 21 1.549 -1.070 -3.725 1.00 0.38 H new ATOM 0 HG11 VAL A 21 1.559 -3.334 -4.747 1.00 0.39 H new ATOM 0 HG12 VAL A 21 1.577 -3.406 -2.968 1.00 0.39 H new ATOM 0 HG13 VAL A 21 0.069 -3.728 -3.857 1.00 0.39 H new ATOM 0 HG21 VAL A 21 0.432 -1.537 -5.925 1.00 0.41 H new ATOM 0 HG22 VAL A 21 -1.093 -1.854 -5.065 1.00 0.41 H new ATOM 0 HG23 VAL A 21 -0.381 -0.224 -5.042 1.00 0.41 H new ATOM 360 N LEU A 22 1.503 -1.430 -0.737 1.00 0.34 N ATOM 361 CA LEU A 22 2.114 -1.912 0.487 1.00 0.34 C ATOM 362 C LEU A 22 1.111 -1.787 1.643 1.00 0.33 C ATOM 363 O LEU A 22 0.899 -2.740 2.390 1.00 0.32 O ATOM 364 CB LEU A 22 3.460 -1.175 0.659 1.00 0.36 C ATOM 365 CG LEU A 22 3.823 -0.775 2.087 1.00 0.40 C ATOM 366 CD1 LEU A 22 4.155 -1.991 2.961 1.00 0.43 C ATOM 367 CD2 LEU A 22 5.031 0.170 2.081 1.00 0.43 C ATOM 0 H LEU A 22 2.004 -0.653 -1.168 1.00 0.34 H new ATOM 0 HA LEU A 22 2.356 -2.975 0.463 1.00 0.34 H new ATOM 0 HB2 LEU A 22 4.253 -1.812 0.268 1.00 0.36 H new ATOM 0 HB3 LEU A 22 3.441 -0.275 0.044 1.00 0.36 H new ATOM 0 HG LEU A 22 2.950 -0.275 2.508 1.00 0.40 H new ATOM 0 HD11 LEU A 22 4.407 -1.658 3.968 1.00 0.43 H new ATOM 0 HD12 LEU A 22 3.291 -2.655 3.004 1.00 0.43 H new ATOM 0 HD13 LEU A 22 5.003 -2.526 2.533 1.00 0.43 H new ATOM 0 HD21 LEU A 22 5.280 0.448 3.105 1.00 0.43 H new ATOM 0 HD22 LEU A 22 5.883 -0.332 1.624 1.00 0.43 H new ATOM 0 HD23 LEU A 22 4.789 1.066 1.510 1.00 0.43 H new ATOM 379 N VAL A 23 0.453 -0.637 1.781 1.00 0.35 N ATOM 380 CA VAL A 23 -0.516 -0.382 2.817 1.00 0.36 C ATOM 381 C VAL A 23 -1.692 -1.348 2.685 1.00 0.33 C ATOM 382 O VAL A 23 -2.176 -1.857 3.691 1.00 0.31 O ATOM 383 CB VAL A 23 -0.899 1.103 2.730 1.00 0.40 C ATOM 384 CG1 VAL A 23 -2.206 1.395 3.450 1.00 0.43 C ATOM 385 CG2 VAL A 23 0.216 1.971 3.331 1.00 0.43 C ATOM 0 H VAL A 23 0.591 0.156 1.154 1.00 0.35 H new ATOM 0 HA VAL A 23 -0.115 -0.564 3.814 1.00 0.36 H new ATOM 0 HB VAL A 23 -1.032 1.343 1.675 1.00 0.40 H new ATOM 0 HG11 VAL A 23 -2.440 2.456 3.364 1.00 0.43 H new ATOM 0 HG12 VAL A 23 -3.008 0.809 3.000 1.00 0.43 H new ATOM 0 HG13 VAL A 23 -2.109 1.129 4.503 1.00 0.43 H new ATOM 0 HG21 VAL A 23 -0.065 3.022 3.264 1.00 0.43 H new ATOM 0 HG22 VAL A 23 0.364 1.700 4.376 1.00 0.43 H new ATOM 0 HG23 VAL A 23 1.142 1.808 2.779 1.00 0.43 H new ATOM 395 N VAL A 24 -2.140 -1.647 1.466 1.00 0.34 N ATOM 396 CA VAL A 24 -3.163 -2.617 1.218 1.00 0.33 C ATOM 397 C VAL A 24 -2.687 -3.996 1.675 1.00 0.29 C ATOM 398 O VAL A 24 -3.403 -4.667 2.410 1.00 0.26 O ATOM 399 CB VAL A 24 -3.542 -2.501 -0.266 1.00 0.37 C ATOM 400 CG1 VAL A 24 -4.147 -3.786 -0.798 1.00 0.39 C ATOM 401 CG2 VAL A 24 -4.518 -1.335 -0.471 1.00 0.42 C ATOM 0 H VAL A 24 -1.784 -1.204 0.619 1.00 0.34 H new ATOM 0 HA VAL A 24 -4.072 -2.443 1.794 1.00 0.33 H new ATOM 0 HB VAL A 24 -2.626 -2.312 -0.826 1.00 0.37 H new ATOM 0 HG11 VAL A 24 -4.401 -3.660 -1.851 1.00 0.39 H new ATOM 0 HG12 VAL A 24 -3.427 -4.598 -0.692 1.00 0.39 H new ATOM 0 HG13 VAL A 24 -5.049 -4.025 -0.234 1.00 0.39 H new ATOM 0 HG21 VAL A 24 -4.780 -1.261 -1.526 1.00 0.42 H new ATOM 0 HG22 VAL A 24 -5.420 -1.508 0.116 1.00 0.42 H new ATOM 0 HG23 VAL A 24 -4.048 -0.406 -0.148 1.00 0.42 H new ATOM 411 N VAL A 25 -1.477 -4.422 1.306 1.00 0.30 N ATOM 412 CA VAL A 25 -0.903 -5.650 1.817 1.00 0.28 C ATOM 413 C VAL A 25 -0.872 -5.658 3.347 1.00 0.26 C ATOM 414 O VAL A 25 -1.178 -6.676 3.963 1.00 0.24 O ATOM 415 CB VAL A 25 0.466 -5.885 1.157 1.00 0.32 C ATOM 416 CG1 VAL A 25 1.511 -6.509 2.085 1.00 0.30 C ATOM 417 CG2 VAL A 25 0.242 -6.805 -0.041 1.00 0.37 C ATOM 0 H VAL A 25 -0.878 -3.923 0.648 1.00 0.30 H new ATOM 0 HA VAL A 25 -1.535 -6.497 1.549 1.00 0.28 H new ATOM 0 HB VAL A 25 0.868 -4.913 0.872 1.00 0.32 H new ATOM 0 HG11 VAL A 25 2.447 -6.641 1.542 1.00 0.30 H new ATOM 0 HG12 VAL A 25 1.677 -5.853 2.940 1.00 0.30 H new ATOM 0 HG13 VAL A 25 1.155 -7.478 2.435 1.00 0.30 H new ATOM 0 HG21 VAL A 25 1.194 -6.995 -0.537 1.00 0.37 H new ATOM 0 HG22 VAL A 25 -0.185 -7.748 0.300 1.00 0.37 H new ATOM 0 HG23 VAL A 25 -0.443 -6.329 -0.742 1.00 0.37 H new ATOM 427 N VAL A 26 -0.527 -4.530 3.967 1.00 0.27 N ATOM 428 CA VAL A 26 -0.497 -4.426 5.418 1.00 0.28 C ATOM 429 C VAL A 26 -1.919 -4.616 5.949 1.00 0.26 C ATOM 430 O VAL A 26 -2.119 -5.374 6.893 1.00 0.26 O ATOM 431 CB VAL A 26 0.156 -3.108 5.858 1.00 0.32 C ATOM 432 CG1 VAL A 26 -0.266 -2.650 7.261 1.00 0.34 C ATOM 433 CG2 VAL A 26 1.682 -3.222 5.776 1.00 0.34 C ATOM 0 H VAL A 26 -0.264 -3.673 3.480 1.00 0.27 H new ATOM 0 HA VAL A 26 0.125 -5.211 5.849 1.00 0.28 H new ATOM 0 HB VAL A 26 -0.200 -2.344 5.167 1.00 0.32 H new ATOM 0 HG11 VAL A 26 0.235 -1.713 7.504 1.00 0.34 H new ATOM 0 HG12 VAL A 26 -1.346 -2.502 7.286 1.00 0.34 H new ATOM 0 HG13 VAL A 26 0.013 -3.410 7.991 1.00 0.34 H new ATOM 0 HG21 VAL A 26 2.135 -2.282 6.090 1.00 0.34 H new ATOM 0 HG22 VAL A 26 2.023 -4.025 6.430 1.00 0.34 H new ATOM 0 HG23 VAL A 26 1.976 -3.441 4.749 1.00 0.34 H new ATOM 443 N ILE A 27 -2.910 -3.964 5.334 1.00 0.27 N ATOM 444 CA ILE A 27 -4.301 -4.080 5.722 1.00 0.27 C ATOM 445 C ILE A 27 -4.729 -5.544 5.585 1.00 0.23 C ATOM 446 O ILE A 27 -5.416 -6.078 6.452 1.00 0.23 O ATOM 447 CB ILE A 27 -5.149 -3.112 4.877 1.00 0.31 C ATOM 448 CG1 ILE A 27 -5.090 -1.715 5.522 1.00 0.37 C ATOM 449 CG2 ILE A 27 -6.616 -3.559 4.764 1.00 0.31 C ATOM 450 CD1 ILE A 27 -5.486 -0.601 4.548 1.00 0.42 C ATOM 0 H ILE A 27 -2.757 -3.336 4.545 1.00 0.27 H new ATOM 0 HA ILE A 27 -4.450 -3.796 6.764 1.00 0.27 H new ATOM 0 HB ILE A 27 -4.737 -3.098 3.868 1.00 0.31 H new ATOM 0 HG12 ILE A 27 -5.753 -1.690 6.387 1.00 0.37 H new ATOM 0 HG13 ILE A 27 -4.080 -1.530 5.889 1.00 0.37 H new ATOM 0 HG21 ILE A 27 -7.169 -2.842 4.158 1.00 0.31 H new ATOM 0 HG22 ILE A 27 -6.662 -4.542 4.295 1.00 0.31 H new ATOM 0 HG23 ILE A 27 -7.058 -3.611 5.759 1.00 0.31 H new ATOM 0 HD11 ILE A 27 -5.427 0.363 5.054 1.00 0.42 H new ATOM 0 HD12 ILE A 27 -4.807 -0.605 3.695 1.00 0.42 H new ATOM 0 HD13 ILE A 27 -6.506 -0.767 4.201 1.00 0.42 H new ATOM 462 N VAL A 28 -4.313 -6.210 4.505 1.00 0.24 N ATOM 463 CA VAL A 28 -4.648 -7.604 4.276 1.00 0.26 C ATOM 464 C VAL A 28 -4.045 -8.454 5.397 1.00 0.22 C ATOM 465 O VAL A 28 -4.766 -9.171 6.087 1.00 0.23 O ATOM 466 CB VAL A 28 -4.210 -8.024 2.862 1.00 0.34 C ATOM 467 CG1 VAL A 28 -4.234 -9.543 2.683 1.00 0.39 C ATOM 468 CG2 VAL A 28 -5.147 -7.403 1.815 1.00 0.41 C ATOM 0 H VAL A 28 -3.738 -5.794 3.772 1.00 0.24 H new ATOM 0 HA VAL A 28 -5.726 -7.760 4.310 1.00 0.26 H new ATOM 0 HB VAL A 28 -3.188 -7.670 2.727 1.00 0.34 H new ATOM 0 HG11 VAL A 28 -3.918 -9.795 1.671 1.00 0.39 H new ATOM 0 HG12 VAL A 28 -3.556 -10.005 3.401 1.00 0.39 H new ATOM 0 HG13 VAL A 28 -5.246 -9.913 2.850 1.00 0.39 H new ATOM 0 HG21 VAL A 28 -4.829 -7.706 0.817 1.00 0.41 H new ATOM 0 HG22 VAL A 28 -6.167 -7.746 1.991 1.00 0.41 H new ATOM 0 HG23 VAL A 28 -5.111 -6.316 1.893 1.00 0.41 H new ATOM 478 N GLY A 29 -2.731 -8.362 5.610 1.00 0.24 N ATOM 479 CA GLY A 29 -2.076 -9.084 6.693 1.00 0.26 C ATOM 480 C GLY A 29 -2.757 -8.825 8.040 1.00 0.24 C ATOM 481 O GLY A 29 -3.022 -9.760 8.796 1.00 0.30 O ATOM 0 H GLY A 29 -2.102 -7.793 5.044 1.00 0.24 H new ATOM 0 HA2 GLY A 29 -2.089 -10.153 6.478 1.00 0.26 H new ATOM 0 HA3 GLY A 29 -1.030 -8.783 6.750 1.00 0.26 H new ATOM 485 N ALA A 30 -3.065 -7.559 8.326 1.00 0.22 N ATOM 486 CA ALA A 30 -3.791 -7.161 9.524 1.00 0.28 C ATOM 487 C ALA A 30 -5.133 -7.890 9.606 1.00 0.33 C ATOM 488 O ALA A 30 -5.446 -8.480 10.636 1.00 0.47 O ATOM 489 CB ALA A 30 -3.973 -5.641 9.558 1.00 0.35 C ATOM 0 H ALA A 30 -2.813 -6.776 7.723 1.00 0.22 H new ATOM 0 HA ALA A 30 -3.207 -7.446 10.400 1.00 0.28 H new ATOM 0 HB1 ALA A 30 -4.517 -5.360 10.459 1.00 0.35 H new ATOM 0 HB2 ALA A 30 -2.996 -5.158 9.558 1.00 0.35 H new ATOM 0 HB3 ALA A 30 -4.535 -5.322 8.680 1.00 0.35 H new ATOM 495 N LEU A 31 -5.898 -7.916 8.512 1.00 0.28 N ATOM 496 CA LEU A 31 -7.171 -8.587 8.436 1.00 0.34 C ATOM 497 C LEU A 31 -6.977 -10.074 8.767 1.00 0.37 C ATOM 498 O LEU A 31 -7.681 -10.594 9.629 1.00 0.51 O ATOM 499 CB LEU A 31 -7.789 -8.240 7.070 1.00 0.36 C ATOM 500 CG LEU A 31 -8.786 -9.275 6.579 1.00 0.47 C ATOM 501 CD1 LEU A 31 -10.044 -9.342 7.451 1.00 0.56 C ATOM 502 CD2 LEU A 31 -9.173 -8.998 5.122 1.00 0.57 C ATOM 0 H LEU A 31 -5.631 -7.456 7.641 1.00 0.28 H new ATOM 0 HA LEU A 31 -7.898 -8.255 9.177 1.00 0.34 H new ATOM 0 HB2 LEU A 31 -8.286 -7.272 7.139 1.00 0.36 H new ATOM 0 HB3 LEU A 31 -6.991 -8.137 6.334 1.00 0.36 H new ATOM 0 HG LEU A 31 -8.292 -10.244 6.648 1.00 0.47 H new ATOM 0 HD11 LEU A 31 -10.722 -10.098 7.054 1.00 0.56 H new ATOM 0 HD12 LEU A 31 -9.766 -9.604 8.472 1.00 0.56 H new ATOM 0 HD13 LEU A 31 -10.541 -8.372 7.448 1.00 0.56 H new ATOM 0 HD21 LEU A 31 -9.888 -9.749 4.786 1.00 0.57 H new ATOM 0 HD22 LEU A 31 -9.624 -8.009 5.047 1.00 0.57 H new ATOM 0 HD23 LEU A 31 -8.282 -9.039 4.495 1.00 0.57 H new ATOM 514 N LEU A 32 -6.014 -10.765 8.140 1.00 0.35 N ATOM 515 CA LEU A 32 -5.714 -12.143 8.508 1.00 0.51 C ATOM 516 C LEU A 32 -5.375 -12.283 9.998 1.00 0.57 C ATOM 517 O LEU A 32 -5.851 -13.213 10.646 1.00 0.74 O ATOM 518 CB LEU A 32 -4.590 -12.718 7.633 1.00 0.76 C ATOM 519 CG LEU A 32 -5.083 -13.139 6.238 1.00 1.10 C ATOM 520 CD1 LEU A 32 -5.082 -12.004 5.214 1.00 1.99 C ATOM 521 CD2 LEU A 32 -4.215 -14.288 5.709 1.00 2.01 C ATOM 0 H LEU A 32 -5.439 -10.391 7.385 1.00 0.35 H new ATOM 0 HA LEU A 32 -6.618 -12.724 8.328 1.00 0.51 H new ATOM 0 HB2 LEU A 32 -3.801 -11.974 7.526 1.00 0.76 H new ATOM 0 HB3 LEU A 32 -4.149 -13.580 8.134 1.00 0.76 H new ATOM 0 HG LEU A 32 -6.120 -13.451 6.364 1.00 1.10 H new ATOM 0 HD11 LEU A 32 -5.442 -12.378 4.256 1.00 1.99 H new ATOM 0 HD12 LEU A 32 -5.735 -11.202 5.559 1.00 1.99 H new ATOM 0 HD13 LEU A 32 -4.068 -11.621 5.096 1.00 1.99 H new ATOM 0 HD21 LEU A 32 -4.566 -14.584 4.721 1.00 2.01 H new ATOM 0 HD22 LEU A 32 -3.178 -13.959 5.642 1.00 2.01 H new ATOM 0 HD23 LEU A 32 -4.283 -15.138 6.388 1.00 2.01 H new ATOM 533 N MET A 33 -4.550 -11.386 10.546 1.00 0.54 N ATOM 534 CA MET A 33 -4.197 -11.415 11.962 1.00 0.72 C ATOM 535 C MET A 33 -5.422 -11.158 12.855 1.00 0.79 C ATOM 536 O MET A 33 -5.494 -11.674 13.968 1.00 1.05 O ATOM 537 CB MET A 33 -3.071 -10.404 12.228 1.00 0.80 C ATOM 538 CG MET A 33 -2.473 -10.533 13.637 1.00 1.94 C ATOM 539 SD MET A 33 -1.765 -12.141 14.091 1.00 3.38 S ATOM 540 CE MET A 33 -0.478 -12.329 12.839 1.00 3.57 C ATOM 0 H MET A 33 -4.113 -10.627 10.023 1.00 0.54 H new ATOM 0 HA MET A 33 -3.836 -12.412 12.217 1.00 0.72 H new ATOM 0 HB2 MET A 33 -2.282 -10.544 11.489 1.00 0.80 H new ATOM 0 HB3 MET A 33 -3.457 -9.394 12.094 1.00 0.80 H new ATOM 0 HG2 MET A 33 -1.694 -9.778 13.744 1.00 1.94 H new ATOM 0 HG3 MET A 33 -3.253 -10.291 14.359 1.00 1.94 H new ATOM 0 HE1 MET A 33 0.112 -13.220 13.055 1.00 3.57 H new ATOM 0 HE2 MET A 33 -0.938 -12.428 11.856 1.00 3.57 H new ATOM 0 HE3 MET A 33 0.171 -11.453 12.850 1.00 3.57 H new ATOM 550 N GLY A 34 -6.367 -10.349 12.373 1.00 0.68 N ATOM 551 CA GLY A 34 -7.573 -9.943 13.070 1.00 0.90 C ATOM 552 C GLY A 34 -7.411 -8.551 13.680 1.00 2.26 C ATOM 553 O GLY A 34 -7.786 -8.336 14.831 1.00 3.09 O ATOM 0 H GLY A 34 -6.302 -9.943 11.439 1.00 0.68 H new ATOM 0 HA2 GLY A 34 -8.415 -9.945 12.378 1.00 0.90 H new ATOM 0 HA3 GLY A 34 -7.804 -10.663 13.855 1.00 0.90 H new ATOM 557 N LEU A 35 -6.856 -7.613 12.909 1.00 3.17 N ATOM 558 CA LEU A 35 -6.785 -6.198 13.211 1.00 4.97 C ATOM 559 C LEU A 35 -7.318 -5.469 11.979 1.00 5.76 C ATOM 560 O LEU A 35 -7.182 -6.016 10.884 1.00 5.96 O ATOM 561 CB LEU A 35 -5.332 -5.775 13.469 1.00 6.26 C ATOM 562 CG LEU A 35 -4.790 -6.152 14.860 1.00 7.09 C ATOM 563 CD1 LEU A 35 -4.187 -7.563 14.882 1.00 7.77 C ATOM 564 CD2 LEU A 35 -3.698 -5.153 15.263 1.00 8.55 C ATOM 565 OXT LEU A 35 -7.867 -4.382 12.131 1.00 6.80 O ATOM 0 H LEU A 35 -6.424 -7.841 12.013 1.00 3.17 H new ATOM 0 HA LEU A 35 -7.363 -5.962 14.104 1.00 4.97 H new ATOM 0 HB2 LEU A 35 -4.695 -6.230 12.710 1.00 6.26 H new ATOM 0 HB3 LEU A 35 -5.255 -4.695 13.344 1.00 6.26 H new ATOM 0 HG LEU A 35 -5.628 -6.126 15.557 1.00 7.09 H new ATOM 0 HD11 LEU A 35 -3.818 -7.785 15.883 1.00 7.77 H new ATOM 0 HD12 LEU A 35 -4.952 -8.290 14.608 1.00 7.77 H new ATOM 0 HD13 LEU A 35 -3.363 -7.618 14.171 1.00 7.77 H new ATOM 0 HD21 LEU A 35 -3.310 -5.415 16.247 1.00 8.55 H new ATOM 0 HD22 LEU A 35 -2.888 -5.185 14.534 1.00 8.55 H new ATOM 0 HD23 LEU A 35 -4.118 -4.148 15.294 1.00 8.55 H new TER 577 LEU A 35