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 :FLIP amide:sc= -1.27! C(o=-1.1!,f=-0.23!) USER MOD Set 1.2: A 30 THR OG1 : rot 82:sc= 1.04 USER MOD Single : A 1 THR N :NH3+ 180:sc= 1.29 (180deg=1.29) USER MOD Single : A 1 THR OG1 : rot 88:sc= 0.379 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-0.94,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 77:sc= 0.33 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -0.951 -3.617 8.905 1.00 0.00 N ATOM 2 CA THR A 1 0.062 -4.145 7.978 1.00 0.00 C ATOM 3 C THR A 1 -0.123 -3.538 6.591 1.00 0.00 C ATOM 4 O THR A 1 -1.252 -3.309 6.142 1.00 0.00 O ATOM 5 CB THR A 1 -0.022 -5.685 7.898 1.00 0.00 C ATOM 6 OG1 THR A 1 0.062 -6.245 9.216 1.00 0.00 O ATOM 7 CG2 THR A 1 1.098 -6.250 7.043 1.00 0.00 C ATOM 0 H1 THR A 1 -0.814 -4.038 9.846 1.00 0.00 H new ATOM 0 H2 THR A 1 -0.856 -2.583 8.971 1.00 0.00 H new ATOM 0 H3 THR A 1 -1.901 -3.855 8.554 1.00 0.00 H new ATOM 0 HA THR A 1 1.047 -3.871 8.355 1.00 0.00 H new ATOM 0 HB THR A 1 -0.976 -5.948 7.441 1.00 0.00 H new ATOM 0 HG1 THR A 1 -0.835 -6.295 9.608 1.00 0.00 H new ATOM 0 HG21 THR A 1 1.014 -7.336 7.004 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.025 -5.844 6.034 1.00 0.00 H new ATOM 0 HG23 THR A 1 2.060 -5.976 7.476 1.00 0.00 H new ATOM 17 N THR A 2 0.986 -3.272 5.927 1.00 0.00 N ATOM 18 CA THR A 2 0.974 -2.666 4.612 1.00 0.00 C ATOM 19 C THR A 2 1.331 -3.709 3.567 1.00 0.00 C ATOM 20 O THR A 2 2.450 -4.223 3.554 1.00 0.00 O ATOM 21 CB THR A 2 1.976 -1.498 4.542 1.00 0.00 C ATOM 22 OG1 THR A 2 1.707 -0.559 5.595 1.00 0.00 O ATOM 23 CG2 THR A 2 1.904 -0.797 3.196 1.00 0.00 C ATOM 0 H THR A 2 1.920 -3.471 6.285 1.00 0.00 H new ATOM 0 HA THR A 2 -0.026 -2.278 4.417 1.00 0.00 H new ATOM 0 HB THR A 2 2.981 -1.903 4.664 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.349 0.180 5.546 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.622 0.023 3.174 1.00 0.00 H new ATOM 0 HG22 THR A 2 2.140 -1.507 2.403 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.899 -0.404 3.044 1.00 0.00 H new ATOM 31 N CYS A 3 0.386 -4.039 2.706 1.00 0.00 N ATOM 32 CA CYS A 3 0.611 -5.086 1.729 1.00 0.00 C ATOM 33 C CYS A 3 0.278 -4.604 0.321 1.00 0.00 C ATOM 34 O CYS A 3 -0.886 -4.425 -0.041 1.00 0.00 O ATOM 35 CB CYS A 3 -0.184 -6.338 2.109 1.00 0.00 C ATOM 36 SG CYS A 3 0.360 -7.078 3.690 1.00 0.00 S ATOM 0 H CYS A 3 -0.535 -3.602 2.663 1.00 0.00 H new ATOM 0 HA CYS A 3 1.669 -5.347 1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.241 -6.083 2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.086 -7.078 1.315 1.00 0.00 H new ATOM 41 N CYS A 4 1.328 -4.372 -0.457 1.00 0.00 N ATOM 42 CA CYS A 4 1.193 -3.881 -1.819 1.00 0.00 C ATOM 43 C CYS A 4 1.748 -4.920 -2.795 1.00 0.00 C ATOM 44 O CYS A 4 2.563 -5.760 -2.410 1.00 0.00 O ATOM 45 CB CYS A 4 1.948 -2.555 -1.970 1.00 0.00 C ATOM 46 SG CYS A 4 1.775 -1.421 -0.549 1.00 0.00 S ATOM 0 H CYS A 4 2.293 -4.519 -0.161 1.00 0.00 H new ATOM 0 HA CYS A 4 0.139 -3.712 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.006 -2.769 -2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.593 -2.049 -2.868 1.00 0.00 H new ATOM 51 N PRO A 5 1.316 -4.889 -4.066 1.00 0.00 N ATOM 52 CA PRO A 5 1.719 -5.887 -5.070 1.00 0.00 C ATOM 53 C PRO A 5 3.195 -5.804 -5.495 1.00 0.00 C ATOM 54 O PRO A 5 3.702 -6.721 -6.142 1.00 0.00 O ATOM 55 CB PRO A 5 0.810 -5.575 -6.262 1.00 0.00 C ATOM 56 CG PRO A 5 0.456 -4.140 -6.100 1.00 0.00 C ATOM 57 CD PRO A 5 0.366 -3.905 -4.620 1.00 0.00 C ATOM 0 HA PRO A 5 1.620 -6.895 -4.668 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.322 -5.752 -7.208 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.079 -6.205 -6.258 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.211 -3.498 -6.553 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.491 -3.913 -6.590 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.643 -2.884 -4.356 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.645 -4.067 -4.247 1.00 0.00 H new ATOM 65 N SER A 6 3.893 -4.726 -5.133 1.00 0.00 N ATOM 66 CA SER A 6 5.261 -4.534 -5.587 1.00 0.00 C ATOM 67 C SER A 6 6.099 -3.878 -4.498 1.00 0.00 C ATOM 68 O SER A 6 5.573 -3.153 -3.653 1.00 0.00 O ATOM 69 CB SER A 6 5.282 -3.675 -6.859 1.00 0.00 C ATOM 70 OG SER A 6 4.479 -4.241 -7.881 1.00 0.00 O ATOM 0 H SER A 6 3.534 -3.983 -4.533 1.00 0.00 H new ATOM 0 HA SER A 6 5.690 -5.510 -5.813 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.925 -2.672 -6.628 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.307 -3.574 -7.214 1.00 0.00 H new ATOM 0 HG SER A 6 4.512 -3.670 -8.677 1.00 0.00 H new ATOM 76 N ILE A 7 7.402 -4.131 -4.535 1.00 0.00 N ATOM 77 CA ILE A 7 8.333 -3.559 -3.569 1.00 0.00 C ATOM 78 C ILE A 7 8.328 -2.034 -3.657 1.00 0.00 C ATOM 79 O ILE A 7 8.380 -1.334 -2.645 1.00 0.00 O ATOM 80 CB ILE A 7 9.771 -4.066 -3.821 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.811 -5.596 -3.875 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.719 -3.547 -2.747 1.00 0.00 C ATOM 83 CD1 ILE A 7 9.440 -6.266 -2.569 1.00 0.00 C ATOM 0 H ILE A 7 7.841 -4.734 -5.230 1.00 0.00 H new ATOM 0 HA ILE A 7 8.008 -3.872 -2.577 1.00 0.00 H new ATOM 0 HB ILE A 7 10.098 -3.683 -4.787 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.131 -5.940 -4.654 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.813 -5.914 -4.163 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.726 -3.915 -2.942 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.722 -2.457 -2.760 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.388 -3.897 -1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.492 -7.348 -2.688 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.134 -5.953 -1.789 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.426 -5.980 -2.288 1.00 0.00 H new ATOM 95 N VAL A 8 8.239 -1.526 -4.879 1.00 0.00 N ATOM 96 CA VAL A 8 8.263 -0.087 -5.107 1.00 0.00 C ATOM 97 C VAL A 8 6.887 0.503 -4.843 1.00 0.00 C ATOM 98 O VAL A 8 6.754 1.624 -4.348 1.00 0.00 O ATOM 99 CB VAL A 8 8.717 0.252 -6.544 1.00 0.00 C ATOM 100 CG1 VAL A 8 8.728 1.755 -6.771 1.00 0.00 C ATOM 101 CG2 VAL A 8 10.095 -0.332 -6.815 1.00 0.00 C ATOM 0 H VAL A 8 8.150 -2.087 -5.726 1.00 0.00 H new ATOM 0 HA VAL A 8 8.985 0.350 -4.417 1.00 0.00 H new ATOM 0 HB VAL A 8 8.004 -0.192 -7.238 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.051 1.967 -7.790 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.725 2.153 -6.618 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.416 2.224 -6.067 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.401 -0.085 -7.831 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.812 0.085 -6.108 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.060 -1.415 -6.700 1.00 0.00 H new ATOM 111 N ALA A 9 5.862 -0.278 -5.152 1.00 0.00 N ATOM 112 CA ALA A 9 4.492 0.119 -4.879 1.00 0.00 C ATOM 113 C ALA A 9 4.278 0.264 -3.377 1.00 0.00 C ATOM 114 O ALA A 9 3.585 1.169 -2.918 1.00 0.00 O ATOM 115 CB ALA A 9 3.516 -0.886 -5.467 1.00 0.00 C ATOM 0 H ALA A 9 5.956 -1.193 -5.593 1.00 0.00 H new ATOM 0 HA ALA A 9 4.307 1.084 -5.351 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.495 -0.571 -5.252 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.658 -0.943 -6.546 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.693 -1.867 -5.026 1.00 0.00 H new ATOM 121 N ARG A 10 4.903 -0.626 -2.616 1.00 0.00 N ATOM 122 CA ARG A 10 4.835 -0.587 -1.171 1.00 0.00 C ATOM 123 C ARG A 10 5.609 0.615 -0.628 1.00 0.00 C ATOM 124 O ARG A 10 5.288 1.151 0.432 1.00 0.00 O ATOM 125 CB ARG A 10 5.408 -1.889 -0.615 1.00 0.00 C ATOM 126 CG ARG A 10 5.362 -1.982 0.892 1.00 0.00 C ATOM 127 CD ARG A 10 6.295 -3.056 1.415 1.00 0.00 C ATOM 128 NE ARG A 10 5.927 -4.408 0.981 1.00 0.00 N ATOM 129 CZ ARG A 10 5.515 -5.370 1.815 1.00 0.00 C ATOM 130 NH1 ARG A 10 5.290 -5.105 3.095 1.00 0.00 N ATOM 131 NH2 ARG A 10 5.316 -6.598 1.366 1.00 0.00 N ATOM 0 H ARG A 10 5.468 -1.390 -2.987 1.00 0.00 H new ATOM 0 HA ARG A 10 3.796 -0.482 -0.858 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.856 -2.728 -1.038 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.442 -1.990 -0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.636 -1.020 1.325 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.343 -2.197 1.213 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.310 -2.839 1.082 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.303 -3.021 2.504 1.00 0.00 H new ATOM 0 HE ARG A 10 5.989 -4.627 -0.013 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.431 -4.160 3.453 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.976 -5.846 3.722 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.477 -6.814 0.382 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.002 -7.330 2.004 1.00 0.00 H new ATOM 145 N SER A 11 6.615 1.044 -1.378 1.00 0.00 N ATOM 146 CA SER A 11 7.476 2.134 -0.949 1.00 0.00 C ATOM 147 C SER A 11 6.802 3.491 -1.145 1.00 0.00 C ATOM 148 O SER A 11 6.828 4.327 -0.241 1.00 0.00 O ATOM 149 CB SER A 11 8.809 2.091 -1.702 1.00 0.00 C ATOM 150 OG SER A 11 9.728 3.048 -1.194 1.00 0.00 O ATOM 0 H SER A 11 6.854 0.652 -2.289 1.00 0.00 H new ATOM 0 HA SER A 11 7.666 2.005 0.117 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.241 1.093 -1.622 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.635 2.279 -2.761 1.00 0.00 H new ATOM 0 HG SER A 11 10.568 2.993 -1.695 1.00 0.00 H new ATOM 156 N ASN A 12 6.191 3.718 -2.311 1.00 0.00 N ATOM 157 CA ASN A 12 5.569 5.015 -2.583 1.00 0.00 C ATOM 158 C ASN A 12 4.354 5.223 -1.699 1.00 0.00 C ATOM 159 O ASN A 12 3.924 6.352 -1.469 1.00 0.00 O ATOM 160 CB ASN A 12 5.184 5.189 -4.058 1.00 0.00 C ATOM 161 CG ASN A 12 4.027 4.318 -4.513 1.00 0.00 C ATOM 162 OD1 ASN A 12 4.344 3.217 -5.167 1.00 0.00 O flip ATOM 163 ND2 ASN A 12 2.860 4.655 -4.321 1.00 0.00 N flip ATOM 0 H ASN A 12 6.114 3.037 -3.066 1.00 0.00 H new ATOM 0 HA ASN A 12 6.317 5.773 -2.353 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.926 6.234 -4.232 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.054 4.968 -4.676 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.655 5.514 -3.811 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.097 4.076 -4.672 1.00 0.00 H new ATOM 170 N PHE A 13 3.812 4.121 -1.209 1.00 0.00 N ATOM 171 CA PHE A 13 2.750 4.155 -0.216 1.00 0.00 C ATOM 172 C PHE A 13 3.191 4.990 0.981 1.00 0.00 C ATOM 173 O PHE A 13 2.523 5.942 1.389 1.00 0.00 O ATOM 174 CB PHE A 13 2.435 2.733 0.237 1.00 0.00 C ATOM 175 CG PHE A 13 1.136 2.612 0.958 1.00 0.00 C ATOM 176 CD1 PHE A 13 -0.039 2.730 0.256 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.085 2.371 2.319 1.00 0.00 C ATOM 178 CE1 PHE A 13 -1.258 2.609 0.887 1.00 0.00 C ATOM 179 CE2 PHE A 13 -0.129 2.251 2.965 1.00 0.00 C ATOM 180 CZ PHE A 13 -1.304 2.369 2.246 1.00 0.00 C ATOM 0 H PHE A 13 4.094 3.181 -1.486 1.00 0.00 H new ATOM 0 HA PHE A 13 1.858 4.603 -0.654 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.420 2.078 -0.634 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.236 2.381 0.887 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.007 2.920 -0.807 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.002 2.276 2.881 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.173 2.701 0.321 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.161 2.066 4.028 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.256 2.274 2.746 1.00 0.00 H new ATOM 190 N ASN A 14 4.335 4.615 1.525 1.00 0.00 N ATOM 191 CA ASN A 14 4.963 5.357 2.617 1.00 0.00 C ATOM 192 C ASN A 14 5.345 6.760 2.167 1.00 0.00 C ATOM 193 O ASN A 14 5.286 7.710 2.948 1.00 0.00 O ATOM 194 CB ASN A 14 6.219 4.633 3.117 1.00 0.00 C ATOM 195 CG ASN A 14 5.940 3.264 3.705 1.00 0.00 C ATOM 196 OD1 ASN A 14 4.761 3.087 4.277 1.00 0.00 O flip ATOM 197 ND2 ASN A 14 6.787 2.372 3.649 1.00 0.00 N flip ATOM 0 H ASN A 14 4.858 3.791 1.227 1.00 0.00 H new ATOM 0 HA ASN A 14 4.238 5.423 3.428 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.920 4.527 2.289 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.707 5.250 3.871 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.685 2.549 3.199 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.591 1.456 4.053 1.00 0.00 H new ATOM 204 N VAL A 15 5.736 6.880 0.902 1.00 0.00 N ATOM 205 CA VAL A 15 6.114 8.164 0.333 1.00 0.00 C ATOM 206 C VAL A 15 4.951 9.152 0.385 1.00 0.00 C ATOM 207 O VAL A 15 5.153 10.326 0.657 1.00 0.00 O ATOM 208 CB VAL A 15 6.622 8.018 -1.122 1.00 0.00 C ATOM 209 CG1 VAL A 15 6.853 9.379 -1.762 1.00 0.00 C ATOM 210 CG2 VAL A 15 7.903 7.196 -1.157 1.00 0.00 C ATOM 0 H VAL A 15 5.799 6.098 0.251 1.00 0.00 H new ATOM 0 HA VAL A 15 6.932 8.553 0.940 1.00 0.00 H new ATOM 0 HB VAL A 15 5.854 7.499 -1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.209 9.245 -2.783 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.918 9.939 -1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.598 9.930 -1.187 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.247 7.102 -2.187 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.670 7.692 -0.562 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.710 6.204 -0.747 1.00 0.00 H new ATOM 220 N CYS A 16 3.731 8.675 0.157 1.00 0.00 N ATOM 221 CA CYS A 16 2.562 9.510 0.227 1.00 0.00 C ATOM 222 C CYS A 16 2.357 10.090 1.621 1.00 0.00 C ATOM 223 O CYS A 16 1.979 11.251 1.773 1.00 0.00 O ATOM 224 CB CYS A 16 1.374 8.669 -0.172 1.00 0.00 C ATOM 225 SG CYS A 16 1.189 8.457 -1.965 1.00 0.00 S ATOM 0 H CYS A 16 3.537 7.702 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 16 2.684 10.358 -0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.465 7.687 0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.468 9.127 0.225 1.00 0.00 H new ATOM 230 N ARG A 17 2.633 9.290 2.635 1.00 0.00 N ATOM 231 CA ARG A 17 2.432 9.714 4.015 1.00 0.00 C ATOM 232 C ARG A 17 3.525 10.674 4.474 1.00 0.00 C ATOM 233 O ARG A 17 3.488 11.176 5.596 1.00 0.00 O ATOM 234 CB ARG A 17 2.357 8.498 4.939 1.00 0.00 C ATOM 235 CG ARG A 17 1.000 7.813 4.911 1.00 0.00 C ATOM 236 CD ARG A 17 1.023 6.458 5.604 1.00 0.00 C ATOM 237 NE ARG A 17 1.619 6.512 6.938 1.00 0.00 N ATOM 238 CZ ARG A 17 0.965 6.230 8.065 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.344 6.001 8.049 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.618 6.210 9.219 1.00 0.00 N ATOM 0 H ARG A 17 2.997 8.343 2.532 1.00 0.00 H new ATOM 0 HA ARG A 17 1.485 10.251 4.064 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.126 7.781 4.650 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.579 8.810 5.959 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.262 8.453 5.394 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.682 7.684 3.877 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.004 6.078 5.682 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.581 5.751 4.990 1.00 0.00 H new ATOM 0 HE ARG A 17 2.600 6.783 7.011 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.858 6.040 7.169 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.835 5.786 8.917 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.618 6.410 9.243 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.120 5.995 10.083 1.00 0.00 H new ATOM 254 N LEU A 18 4.495 10.933 3.604 1.00 0.00 N ATOM 255 CA LEU A 18 5.540 11.881 3.887 1.00 0.00 C ATOM 256 C LEU A 18 5.049 13.339 3.746 1.00 0.00 C ATOM 257 O LEU A 18 5.089 14.085 4.724 1.00 0.00 O ATOM 258 CB LEU A 18 6.732 11.586 2.982 1.00 0.00 C ATOM 259 CG LEU A 18 7.679 10.494 3.477 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.774 10.237 2.454 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.282 10.878 4.819 1.00 0.00 C ATOM 0 H LEU A 18 4.570 10.488 2.689 1.00 0.00 H new ATOM 0 HA LEU A 18 5.850 11.773 4.926 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.358 11.300 1.999 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.303 12.505 2.851 1.00 0.00 H new ATOM 0 HG LEU A 18 7.107 9.575 3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.440 9.457 2.822 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.325 9.917 1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.343 11.153 2.292 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.954 10.088 5.155 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.840 11.809 4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.485 11.013 5.551 1.00 0.00 H new ATOM 273 N PRO A 19 4.563 13.786 2.558 1.00 0.00 N ATOM 274 CA PRO A 19 4.104 15.169 2.372 1.00 0.00 C ATOM 275 C PRO A 19 2.743 15.427 3.011 1.00 0.00 C ATOM 276 O PRO A 19 2.411 16.565 3.346 1.00 0.00 O ATOM 277 CB PRO A 19 4.012 15.332 0.845 1.00 0.00 C ATOM 278 CG PRO A 19 4.616 14.095 0.269 1.00 0.00 C ATOM 279 CD PRO A 19 4.434 13.032 1.307 1.00 0.00 C ATOM 0 HA PRO A 19 4.783 15.877 2.847 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.976 15.447 0.525 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.549 16.221 0.513 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.126 13.818 -0.664 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.672 14.244 0.043 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.462 12.546 1.224 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.189 12.250 1.224 1.00 0.00 H new ATOM 287 N GLY A 20 1.958 14.371 3.183 1.00 0.00 N ATOM 288 CA GLY A 20 0.649 14.526 3.791 1.00 0.00 C ATOM 289 C GLY A 20 -0.466 13.935 2.949 1.00 0.00 C ATOM 290 O GLY A 20 -1.641 14.239 3.164 1.00 0.00 O ATOM 0 H GLY A 20 2.201 13.417 2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.650 14.048 4.771 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.452 15.586 3.953 1.00 0.00 H new ATOM 294 N THR A 21 -0.102 13.100 1.992 1.00 0.00 N ATOM 295 CA THR A 21 -1.066 12.420 1.167 1.00 0.00 C ATOM 296 C THR A 21 -1.591 11.211 1.910 1.00 0.00 C ATOM 297 O THR A 21 -0.818 10.390 2.408 1.00 0.00 O ATOM 298 CB THR A 21 -0.445 11.942 -0.154 1.00 0.00 C ATOM 299 OG1 THR A 21 0.569 12.862 -0.584 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.508 11.820 -1.236 1.00 0.00 C ATOM 0 H THR A 21 0.869 12.879 1.771 1.00 0.00 H new ATOM 0 HA THR A 21 -1.868 13.123 0.942 1.00 0.00 H new ATOM 0 HB THR A 21 0.000 10.962 0.015 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.960 12.548 -1.426 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.046 11.480 -2.163 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.265 11.101 -0.923 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.975 12.791 -1.398 1.00 0.00 H new ATOM 308 N PRO A 22 -2.900 11.099 2.010 1.00 0.00 N ATOM 309 CA PRO A 22 -3.534 9.971 2.651 1.00 0.00 C ATOM 310 C PRO A 22 -3.153 8.680 1.960 1.00 0.00 C ATOM 311 O PRO A 22 -3.370 8.516 0.756 1.00 0.00 O ATOM 312 CB PRO A 22 -5.034 10.241 2.507 1.00 0.00 C ATOM 313 CG PRO A 22 -5.150 11.315 1.479 1.00 0.00 C ATOM 314 CD PRO A 22 -3.855 12.071 1.503 1.00 0.00 C ATOM 0 HA PRO A 22 -3.231 9.862 3.692 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.566 9.342 2.197 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.468 10.557 3.455 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.332 10.889 0.492 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.988 11.975 1.701 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.578 12.424 0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.915 12.948 2.148 1.00 0.00 H new ATOM 322 N GLU A 23 -2.540 7.788 2.714 1.00 0.00 N ATOM 323 CA GLU A 23 -2.258 6.447 2.231 1.00 0.00 C ATOM 324 C GLU A 23 -3.546 5.818 1.717 1.00 0.00 C ATOM 325 O GLU A 23 -3.519 4.977 0.831 1.00 0.00 O ATOM 326 CB GLU A 23 -1.633 5.574 3.329 1.00 0.00 C ATOM 327 CG GLU A 23 -2.576 5.202 4.465 1.00 0.00 C ATOM 328 CD GLU A 23 -2.970 6.385 5.323 1.00 0.00 C ATOM 329 OE1 GLU A 23 -2.231 6.699 6.273 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.017 7.006 5.043 1.00 0.00 O ATOM 0 H GLU A 23 -2.226 7.967 3.668 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.534 6.514 1.419 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.256 4.658 2.874 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.774 6.100 3.746 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.475 4.748 4.049 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.100 4.449 5.092 1.00 0.00 H new ATOM 337 N ALA A 24 -4.671 6.251 2.282 1.00 0.00 N ATOM 338 CA ALA A 24 -5.985 5.868 1.793 1.00 0.00 C ATOM 339 C ALA A 24 -6.152 6.236 0.319 1.00 0.00 C ATOM 340 O ALA A 24 -6.565 5.405 -0.488 1.00 0.00 O ATOM 341 CB ALA A 24 -7.071 6.533 2.625 1.00 0.00 C ATOM 0 H ALA A 24 -4.693 6.875 3.089 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.078 4.786 1.886 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.050 6.238 2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.974 6.222 3.665 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.968 7.616 2.559 1.00 0.00 H new ATOM 347 N LEU A 25 -5.814 7.480 -0.032 1.00 0.00 N ATOM 348 CA LEU A 25 -5.943 7.945 -1.407 1.00 0.00 C ATOM 349 C LEU A 25 -4.930 7.246 -2.301 1.00 0.00 C ATOM 350 O LEU A 25 -5.241 6.852 -3.423 1.00 0.00 O ATOM 351 CB LEU A 25 -5.744 9.463 -1.463 1.00 0.00 C ATOM 352 CG LEU A 25 -6.693 10.218 -2.394 1.00 0.00 C ATOM 353 CD1 LEU A 25 -6.515 11.719 -2.232 1.00 0.00 C ATOM 354 CD2 LEU A 25 -6.474 9.822 -3.846 1.00 0.00 C ATOM 0 H LEU A 25 -5.451 8.177 0.618 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.943 7.705 -1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.856 9.864 -0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.719 9.666 -1.775 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.712 9.948 -2.118 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.198 12.241 -2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.731 12.002 -1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.488 11.992 -2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.164 10.376 -4.482 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.449 10.052 -4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.652 8.753 -3.962 1.00 0.00 H new ATOM 366 N CYS A 26 -3.718 7.090 -1.800 1.00 0.00 N ATOM 367 CA CYS A 26 -2.673 6.436 -2.570 1.00 0.00 C ATOM 368 C CYS A 26 -2.917 4.935 -2.698 1.00 0.00 C ATOM 369 O CYS A 26 -2.529 4.339 -3.688 1.00 0.00 O ATOM 370 CB CYS A 26 -1.295 6.740 -1.984 1.00 0.00 C ATOM 371 SG CYS A 26 -0.818 8.479 -2.205 1.00 0.00 S ATOM 0 H CYS A 26 -3.433 7.404 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.701 6.844 -3.580 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.293 6.498 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.552 6.099 -2.458 1.00 0.00 H new ATOM 376 N ALA A 27 -3.595 4.333 -1.727 1.00 0.00 N ATOM 377 CA ALA A 27 -3.934 2.913 -1.805 1.00 0.00 C ATOM 378 C ALA A 27 -4.801 2.643 -3.015 1.00 0.00 C ATOM 379 O ALA A 27 -4.642 1.645 -3.719 1.00 0.00 O ATOM 380 CB ALA A 27 -4.634 2.448 -0.535 1.00 0.00 C ATOM 0 H ALA A 27 -3.920 4.801 -0.881 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.007 2.349 -1.906 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.875 1.388 -0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.977 2.604 0.321 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.552 3.019 -0.396 1.00 0.00 H new ATOM 386 N THR A 28 -5.673 3.584 -3.262 1.00 0.00 N ATOM 387 CA THR A 28 -6.618 3.525 -4.368 1.00 0.00 C ATOM 388 C THR A 28 -5.910 3.677 -5.717 1.00 0.00 C ATOM 389 O THR A 28 -6.406 3.225 -6.752 1.00 0.00 O ATOM 390 CB THR A 28 -7.664 4.644 -4.223 1.00 0.00 C ATOM 391 OG1 THR A 28 -8.167 4.668 -2.880 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.819 4.454 -5.197 1.00 0.00 C ATOM 0 H THR A 28 -5.756 4.430 -2.698 1.00 0.00 H new ATOM 0 HA THR A 28 -7.104 2.550 -4.337 1.00 0.00 H new ATOM 0 HB THR A 28 -7.177 5.592 -4.453 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.507 5.089 -2.291 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.540 5.261 -5.068 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.439 4.466 -6.219 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.306 3.498 -5.002 1.00 0.00 H new ATOM 400 N TYR A 29 -4.741 4.296 -5.695 1.00 0.00 N ATOM 401 CA TYR A 29 -4.015 4.609 -6.919 1.00 0.00 C ATOM 402 C TYR A 29 -2.898 3.601 -7.137 1.00 0.00 C ATOM 403 O TYR A 29 -2.749 3.022 -8.214 1.00 0.00 O ATOM 404 CB TYR A 29 -3.450 6.031 -6.818 1.00 0.00 C ATOM 405 CG TYR A 29 -2.467 6.400 -7.907 1.00 0.00 C ATOM 406 CD1 TYR A 29 -2.856 6.438 -9.237 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.147 6.709 -7.596 1.00 0.00 C ATOM 408 CE1 TYR A 29 -1.960 6.779 -10.231 1.00 0.00 C ATOM 409 CE2 TYR A 29 -0.246 7.053 -8.585 1.00 0.00 C ATOM 410 CZ TYR A 29 -0.656 7.085 -9.900 1.00 0.00 C ATOM 411 OH TYR A 29 0.241 7.429 -10.886 1.00 0.00 O ATOM 0 H TYR A 29 -4.271 4.594 -4.840 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.692 4.554 -7.772 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.279 6.739 -6.840 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.960 6.145 -5.851 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.875 6.197 -9.500 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.822 6.680 -6.567 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.279 6.806 -11.263 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.775 7.296 -8.329 1.00 0.00 H new ATOM 0 HH TYR A 29 1.115 7.615 -10.483 1.00 0.00 H new ATOM 421 N THR A 30 -2.139 3.398 -6.086 1.00 0.00 N ATOM 422 CA THR A 30 -1.009 2.496 -6.081 1.00 0.00 C ATOM 423 C THR A 30 -1.446 1.034 -6.247 1.00 0.00 C ATOM 424 O THR A 30 -0.696 0.207 -6.767 1.00 0.00 O ATOM 425 CB THR A 30 -0.249 2.675 -4.758 1.00 0.00 C ATOM 426 OG1 THR A 30 0.152 4.044 -4.612 1.00 0.00 O ATOM 427 CG2 THR A 30 0.964 1.780 -4.685 1.00 0.00 C ATOM 0 H THR A 30 -2.292 3.864 -5.192 1.00 0.00 H new ATOM 0 HA THR A 30 -0.364 2.735 -6.927 1.00 0.00 H new ATOM 0 HB THR A 30 -0.921 2.395 -3.947 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.599 4.570 -4.266 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.475 1.936 -3.735 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.653 0.738 -4.763 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.642 2.018 -5.504 1.00 0.00 H new ATOM 435 N GLY A 31 -2.665 0.727 -5.816 1.00 0.00 N ATOM 436 CA GLY A 31 -3.154 -0.640 -5.894 1.00 0.00 C ATOM 437 C GLY A 31 -2.736 -1.451 -4.688 1.00 0.00 C ATOM 438 O GLY A 31 -2.644 -2.674 -4.742 1.00 0.00 O ATOM 0 H GLY A 31 -3.322 1.396 -5.415 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.241 -0.634 -5.970 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.774 -1.112 -6.800 1.00 0.00 H new ATOM 442 N CYS A 32 -2.480 -0.754 -3.596 1.00 0.00 N ATOM 443 CA CYS A 32 -2.053 -1.379 -2.362 1.00 0.00 C ATOM 444 C CYS A 32 -3.215 -1.430 -1.382 1.00 0.00 C ATOM 445 O CYS A 32 -4.102 -0.577 -1.425 1.00 0.00 O ATOM 446 CB CYS A 32 -0.884 -0.594 -1.762 1.00 0.00 C ATOM 447 SG CYS A 32 -0.224 -1.296 -0.219 1.00 0.00 S ATOM 0 H CYS A 32 -2.563 0.261 -3.542 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.723 -2.397 -2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.081 -0.543 -2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.208 0.429 -1.572 1.00 0.00 H new ATOM 452 N ILE A 33 -3.221 -2.425 -0.509 1.00 0.00 N ATOM 453 CA ILE A 33 -4.303 -2.576 0.444 1.00 0.00 C ATOM 454 C ILE A 33 -3.784 -2.616 1.874 1.00 0.00 C ATOM 455 O ILE A 33 -2.743 -3.210 2.162 1.00 0.00 O ATOM 456 CB ILE A 33 -5.151 -3.835 0.155 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.253 -5.054 -0.090 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.068 -3.587 -1.034 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.018 -6.327 -0.394 1.00 0.00 C ATOM 0 H ILE A 33 -2.492 -3.135 -0.442 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.943 -1.701 0.331 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.767 -4.047 1.029 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.582 -4.838 -0.921 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.630 -5.217 0.789 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.661 -4.481 -1.229 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.732 -2.752 -0.813 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.468 -3.351 -1.913 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.315 -7.144 -0.555 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.669 -6.569 0.446 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.620 -6.184 -1.291 1.00 0.00 H new ATOM 471 N ILE A 34 -4.512 -1.955 2.762 1.00 0.00 N ATOM 472 CA ILE A 34 -4.149 -1.894 4.168 1.00 0.00 C ATOM 473 C ILE A 34 -4.863 -2.995 4.936 1.00 0.00 C ATOM 474 O ILE A 34 -6.093 -3.008 5.029 1.00 0.00 O ATOM 475 CB ILE A 34 -4.501 -0.518 4.762 1.00 0.00 C ATOM 476 CG1 ILE A 34 -3.871 0.581 3.906 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.027 -0.418 6.206 1.00 0.00 C ATOM 478 CD1 ILE A 34 -4.323 1.977 4.265 1.00 0.00 C ATOM 0 H ILE A 34 -5.366 -1.449 2.529 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.072 -2.039 4.255 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.584 -0.394 4.759 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.787 0.525 4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.108 0.392 2.859 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.286 0.562 6.607 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.510 -1.193 6.802 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.946 -0.552 6.244 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.831 2.698 3.612 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.403 2.053 4.140 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.062 2.189 5.302 1.00 0.00 H new ATOM 490 N ILE A 35 -4.088 -3.915 5.481 1.00 0.00 N ATOM 491 CA ILE A 35 -4.633 -5.123 6.081 1.00 0.00 C ATOM 492 C ILE A 35 -4.163 -5.259 7.526 1.00 0.00 C ATOM 493 O ILE A 35 -3.013 -4.949 7.828 1.00 0.00 O ATOM 494 CB ILE A 35 -4.175 -6.359 5.272 1.00 0.00 C ATOM 495 CG1 ILE A 35 -4.530 -6.182 3.795 1.00 0.00 C ATOM 496 CG2 ILE A 35 -4.804 -7.635 5.813 1.00 0.00 C ATOM 497 CD1 ILE A 35 -3.781 -7.118 2.877 1.00 0.00 C ATOM 0 H ILE A 35 -3.071 -3.849 5.521 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.721 -5.059 6.068 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.093 -6.447 5.372 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.601 -6.340 3.666 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.321 -5.153 3.500 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.463 -8.487 5.224 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.510 -7.773 6.854 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.890 -7.561 5.749 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.083 -6.936 1.846 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.709 -6.945 2.977 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.009 -8.150 3.145 1.00 0.00 H new ATOM 509 N PRO A 36 -5.053 -5.685 8.441 1.00 0.00 N ATOM 510 CA PRO A 36 -4.690 -5.975 9.831 1.00 0.00 C ATOM 511 C PRO A 36 -3.433 -6.842 9.937 1.00 0.00 C ATOM 512 O PRO A 36 -2.541 -6.554 10.735 1.00 0.00 O ATOM 513 CB PRO A 36 -5.913 -6.721 10.363 1.00 0.00 C ATOM 514 CG PRO A 36 -7.049 -6.185 9.565 1.00 0.00 C ATOM 515 CD PRO A 36 -6.496 -5.876 8.199 1.00 0.00 C ATOM 0 HA PRO A 36 -4.451 -5.071 10.391 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -5.809 -7.798 10.233 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -6.056 -6.541 11.428 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.858 -6.913 9.502 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.462 -5.289 10.029 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.680 -6.691 7.499 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.953 -4.982 7.775 1.00 0.00 H new ATOM 523 N GLY A 37 -3.364 -7.897 9.126 1.00 0.00 N ATOM 524 CA GLY A 37 -2.169 -8.710 9.078 1.00 0.00 C ATOM 525 C GLY A 37 -2.453 -10.157 8.740 1.00 0.00 C ATOM 526 O GLY A 37 -3.525 -10.671 9.058 1.00 0.00 O ATOM 0 H GLY A 37 -4.115 -8.199 8.505 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.484 -8.297 8.337 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.663 -8.660 10.042 1.00 0.00 H new ATOM 530 N ALA A 38 -1.498 -10.786 8.052 1.00 0.00 N ATOM 531 CA ALA A 38 -1.515 -12.230 7.760 1.00 0.00 C ATOM 532 C ALA A 38 -2.488 -12.595 6.638 1.00 0.00 C ATOM 533 O ALA A 38 -2.363 -13.650 6.022 1.00 0.00 O ATOM 534 CB ALA A 38 -1.815 -13.044 9.016 1.00 0.00 C ATOM 0 H ALA A 38 -0.680 -10.306 7.676 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.514 -12.484 7.410 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.821 -14.106 8.769 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.049 -12.850 9.767 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.790 -12.758 9.411 1.00 0.00 H new ATOM 540 N THR A 39 -3.438 -11.718 6.360 1.00 0.00 N ATOM 541 CA THR A 39 -4.440 -11.979 5.336 1.00 0.00 C ATOM 542 C THR A 39 -3.954 -11.512 3.962 1.00 0.00 C ATOM 543 O THR A 39 -4.668 -11.577 2.960 1.00 0.00 O ATOM 544 CB THR A 39 -5.767 -11.290 5.705 1.00 0.00 C ATOM 545 OG1 THR A 39 -6.100 -11.600 7.065 1.00 0.00 O ATOM 546 CG2 THR A 39 -6.895 -11.745 4.798 1.00 0.00 C ATOM 0 H THR A 39 -3.538 -10.818 6.829 1.00 0.00 H new ATOM 0 HA THR A 39 -4.606 -13.055 5.284 1.00 0.00 H new ATOM 0 HB THR A 39 -5.640 -10.215 5.581 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.943 -11.161 7.303 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.818 -11.241 5.084 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.652 -11.499 3.764 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.026 -12.823 4.893 1.00 0.00 H new ATOM 554 N CYS A 40 -2.716 -11.083 3.926 1.00 0.00 N ATOM 555 CA CYS A 40 -2.106 -10.567 2.709 1.00 0.00 C ATOM 556 C CYS A 40 -1.759 -11.701 1.744 1.00 0.00 C ATOM 557 O CYS A 40 -0.931 -12.556 2.055 1.00 0.00 O ATOM 558 CB CYS A 40 -0.841 -9.782 3.052 1.00 0.00 C ATOM 559 SG CYS A 40 -1.107 -8.387 4.190 1.00 0.00 S ATOM 0 H CYS A 40 -2.096 -11.079 4.736 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.826 -9.908 2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.114 -10.463 3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.402 -9.403 2.129 1.00 0.00 H new ATOM 564 N PRO A 41 -2.403 -11.732 0.566 1.00 0.00 N ATOM 565 CA PRO A 41 -2.103 -12.723 -0.473 1.00 0.00 C ATOM 566 C PRO A 41 -0.688 -12.548 -1.021 1.00 0.00 C ATOM 567 O PRO A 41 -0.167 -11.435 -1.064 1.00 0.00 O ATOM 568 CB PRO A 41 -3.149 -12.444 -1.557 1.00 0.00 C ATOM 569 CG PRO A 41 -3.596 -11.044 -1.319 1.00 0.00 C ATOM 570 CD PRO A 41 -3.479 -10.812 0.160 1.00 0.00 C ATOM 0 HA PRO A 41 -2.144 -13.745 -0.097 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.723 -12.557 -2.554 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.984 -13.141 -1.487 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.978 -10.338 -1.874 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.623 -10.901 -1.655 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.228 -9.776 0.385 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.413 -11.033 0.677 1.00 0.00 H new ATOM 578 N GLY A 42 -0.090 -13.646 -1.467 1.00 0.00 N ATOM 579 CA GLY A 42 1.315 -13.646 -1.841 1.00 0.00 C ATOM 580 C GLY A 42 1.645 -12.776 -3.043 1.00 0.00 C ATOM 581 O GLY A 42 2.811 -12.458 -3.274 1.00 0.00 O ATOM 0 H GLY A 42 -0.557 -14.546 -1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.905 -13.307 -0.990 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.622 -14.670 -2.054 1.00 0.00 H new ATOM 585 N ASP A 43 0.637 -12.371 -3.803 1.00 0.00 N ATOM 586 CA ASP A 43 0.873 -11.573 -4.997 1.00 0.00 C ATOM 587 C ASP A 43 0.652 -10.103 -4.680 1.00 0.00 C ATOM 588 O ASP A 43 1.141 -9.216 -5.377 1.00 0.00 O ATOM 589 CB ASP A 43 -0.054 -12.025 -6.131 1.00 0.00 C ATOM 590 CG ASP A 43 0.215 -11.298 -7.436 1.00 0.00 C ATOM 591 OD1 ASP A 43 1.386 -11.254 -7.870 1.00 0.00 O ATOM 592 OD2 ASP A 43 -0.748 -10.800 -8.052 1.00 0.00 O ATOM 0 H ASP A 43 -0.344 -12.580 -3.616 1.00 0.00 H new ATOM 0 HA ASP A 43 1.903 -11.713 -5.324 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.066 -13.097 -6.286 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.090 -11.860 -5.835 1.00 0.00 H new ATOM 597 N TYR A 44 -0.061 -9.861 -3.593 1.00 0.00 N ATOM 598 CA TYR A 44 -0.414 -8.509 -3.190 1.00 0.00 C ATOM 599 C TYR A 44 0.258 -8.159 -1.873 1.00 0.00 C ATOM 600 O TYR A 44 -0.158 -7.241 -1.174 1.00 0.00 O ATOM 601 CB TYR A 44 -1.933 -8.380 -3.062 1.00 0.00 C ATOM 602 CG TYR A 44 -2.681 -8.726 -4.331 1.00 0.00 C ATOM 603 CD1 TYR A 44 -2.145 -8.429 -5.574 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.919 -9.348 -4.284 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.821 -8.740 -6.736 1.00 0.00 C ATOM 606 CE2 TYR A 44 -4.605 -9.663 -5.442 1.00 0.00 C ATOM 607 CZ TYR A 44 -4.052 -9.354 -6.667 1.00 0.00 C ATOM 608 OH TYR A 44 -4.729 -9.660 -7.826 1.00 0.00 O ATOM 0 H TYR A 44 -0.409 -10.589 -2.969 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.065 -7.813 -3.953 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.278 -9.031 -2.258 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.179 -7.358 -2.773 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.181 -7.946 -5.634 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.355 -9.591 -3.326 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.387 -8.503 -7.696 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -5.568 -10.148 -5.388 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.581 -10.091 -7.603 1.00 0.00 H new ATOM 618 N ALA A 45 1.300 -8.904 -1.543 1.00 0.00 N ATOM 619 CA ALA A 45 2.061 -8.665 -0.327 1.00 0.00 C ATOM 620 C ALA A 45 3.549 -8.795 -0.604 1.00 0.00 C ATOM 621 O ALA A 45 4.321 -9.181 0.271 1.00 0.00 O ATOM 622 CB ALA A 45 1.642 -9.643 0.760 1.00 0.00 C ATOM 0 H ALA A 45 1.640 -9.685 -2.104 1.00 0.00 H new ATOM 0 HA ALA A 45 1.856 -7.652 0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.220 -9.452 1.664 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.581 -9.516 0.974 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.824 -10.663 0.422 1.00 0.00 H new ATOM 628 N ASN A 46 3.946 -8.455 -1.820 1.00 0.00 N ATOM 629 CA ASN A 46 5.336 -8.569 -2.224 1.00 0.00 C ATOM 630 C ASN A 46 6.164 -7.489 -1.544 1.00 0.00 C ATOM 631 O ASN A 46 6.904 -7.822 -0.593 1.00 0.00 O ATOM 632 CB ASN A 46 5.471 -8.462 -3.743 1.00 0.00 C ATOM 633 CG ASN A 46 6.890 -8.709 -4.214 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.650 -9.442 -3.577 1.00 0.00 O ATOM 635 ND2 ASN A 46 7.256 -8.107 -5.333 1.00 0.00 N ATOM 636 OXT ASN A 46 6.035 -6.311 -1.921 1.00 0.00 O ATOM 0 H ASN A 46 3.323 -8.097 -2.544 1.00 0.00 H new ATOM 0 HA ASN A 46 5.706 -9.548 -1.918 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.803 -9.182 -4.216 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.151 -7.471 -4.065 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.198 -8.241 -5.700 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.596 -7.508 -5.830 1.00 0.00 H new