USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 377 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -127:sc= -1.57 (180deg=-3.06!) USER MOD Single : A 12 ASN :FLIP amide:sc= 0.631 F(o=-0.0072,f=0.63) USER MOD Single : A 13 SER OG : rot -37:sc= -1.59 USER MOD Single : A 15 GLN : amide:sc= -0.251 K(o=-0.25,f=-2.5!) USER MOD Single : A 17 SER OG : rot -55:sc= 0.0226 USER MOD Single : A 19 THR OG1 : rot -52:sc= 0.248 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 83:sc= 0.161 USER MOD Single : A 40 LYS NZ :NH3+ -144:sc= -0.789 (180deg=-1.77!) USER MOD Single : A 43 LYS NZ :NH3+ 157:sc= -0.313 (180deg=-1.87!) USER MOD Single : A 44 LYS NZ :NH3+ -128:sc= -0.33 (180deg=-3.35!) USER MOD Single : A 46 THR OG1 : rot -75:sc= 1 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 156:sc= -0.0271 (180deg=-0.339) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.991 -20.401 23.840 1.00 0.00 N ATOM 2 CA ALA A 1 10.908 -21.442 22.776 1.00 0.00 C ATOM 3 C ALA A 1 12.026 -21.239 21.763 1.00 0.00 C ATOM 4 O ALA A 1 12.970 -22.026 21.699 1.00 0.00 O ATOM 5 CB ALA A 1 9.553 -21.383 22.062 1.00 0.00 C ATOM 0 H1 ALA A 1 10.225 -20.546 24.528 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.909 -20.472 24.324 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.898 -19.458 23.411 1.00 0.00 H new ATOM 0 HA ALA A 1 11.014 -22.420 23.245 1.00 0.00 H new ATOM 0 HB1 ALA A 1 9.515 -22.151 21.290 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.754 -21.554 22.783 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.425 -20.402 21.604 1.00 0.00 H new ATOM 13 N GLU A 2 11.912 -20.177 20.972 1.00 0.00 N ATOM 14 CA GLU A 2 12.909 -19.860 19.959 1.00 0.00 C ATOM 15 C GLU A 2 12.451 -18.678 19.117 1.00 0.00 C ATOM 16 O GLU A 2 12.455 -18.739 17.888 1.00 0.00 O ATOM 17 CB GLU A 2 13.148 -21.071 19.062 1.00 0.00 C ATOM 18 CG GLU A 2 11.832 -21.625 18.522 1.00 0.00 C ATOM 19 CD GLU A 2 11.905 -21.800 17.010 1.00 0.00 C ATOM 20 OE1 GLU A 2 12.722 -21.106 16.366 1.00 0.00 O ATOM 21 OE2 GLU A 2 11.143 -22.628 16.470 1.00 0.00 O ATOM 0 H GLU A 2 11.134 -19.519 21.015 1.00 0.00 H new ATOM 0 HA GLU A 2 13.841 -19.596 20.460 1.00 0.00 H new ATOM 0 HB2 GLU A 2 13.796 -20.790 18.231 1.00 0.00 H new ATOM 0 HB3 GLU A 2 13.669 -21.846 19.624 1.00 0.00 H new ATOM 0 HG2 GLU A 2 11.613 -22.583 18.994 1.00 0.00 H new ATOM 0 HG3 GLU A 2 11.015 -20.950 18.777 1.00 0.00 H new ATOM 28 N GLY A 3 12.054 -17.601 19.786 1.00 0.00 N ATOM 29 CA GLY A 3 11.590 -16.401 19.098 1.00 0.00 C ATOM 30 C GLY A 3 10.378 -16.710 18.229 1.00 0.00 C ATOM 31 O GLY A 3 10.494 -17.374 17.198 1.00 0.00 O ATOM 0 H GLY A 3 12.044 -17.534 20.804 1.00 0.00 H new ATOM 0 HA2 GLY A 3 11.333 -15.634 19.829 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.392 -15.997 18.481 1.00 0.00 H new ATOM 35 N ASP A 4 9.217 -16.226 18.652 1.00 0.00 N ATOM 36 CA ASP A 4 7.978 -16.447 17.912 1.00 0.00 C ATOM 37 C ASP A 4 7.581 -15.184 17.162 1.00 0.00 C ATOM 38 O ASP A 4 7.524 -15.170 15.933 1.00 0.00 O ATOM 39 CB ASP A 4 6.865 -16.855 18.872 1.00 0.00 C ATOM 40 CG ASP A 4 6.394 -18.271 18.565 1.00 0.00 C ATOM 41 OD1 ASP A 4 7.100 -19.229 18.942 1.00 0.00 O ATOM 42 OD2 ASP A 4 5.318 -18.419 17.948 1.00 0.00 O ATOM 0 H ASP A 4 9.106 -15.677 19.504 1.00 0.00 H new ATOM 0 HA ASP A 4 8.137 -17.248 17.190 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.223 -16.799 19.900 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.029 -16.160 18.787 1.00 0.00 H new ATOM 47 N ASP A 5 7.313 -14.126 17.913 1.00 0.00 N ATOM 48 CA ASP A 5 6.923 -12.846 17.334 1.00 0.00 C ATOM 49 C ASP A 5 7.921 -12.427 16.257 1.00 0.00 C ATOM 50 O ASP A 5 9.111 -12.732 16.351 1.00 0.00 O ATOM 51 CB ASP A 5 6.858 -11.782 18.427 1.00 0.00 C ATOM 52 CG ASP A 5 5.812 -10.731 18.084 1.00 0.00 C ATOM 53 OD1 ASP A 5 4.616 -11.085 18.003 1.00 0.00 O ATOM 54 OD2 ASP A 5 6.188 -9.555 17.896 1.00 0.00 O ATOM 0 H ASP A 5 7.359 -14.128 18.932 1.00 0.00 H new ATOM 0 HA ASP A 5 5.939 -12.951 16.877 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.615 -12.247 19.382 1.00 0.00 H new ATOM 0 HB3 ASP A 5 7.833 -11.309 18.542 1.00 0.00 H new ATOM 59 N PRO A 6 7.448 -11.725 15.214 1.00 0.00 N ATOM 60 CA PRO A 6 8.300 -11.265 14.112 1.00 0.00 C ATOM 61 C PRO A 6 9.000 -9.942 14.416 1.00 0.00 C ATOM 62 O PRO A 6 9.546 -9.301 13.518 1.00 0.00 O ATOM 63 CB PRO A 6 7.327 -11.106 12.953 1.00 0.00 C ATOM 64 CG PRO A 6 5.980 -10.877 13.571 1.00 0.00 C ATOM 65 CD PRO A 6 6.049 -11.320 15.017 1.00 0.00 C ATOM 0 HA PRO A 6 9.111 -11.965 13.911 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.612 -10.268 12.317 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.321 -11.996 12.324 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.705 -9.824 13.507 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.214 -11.439 13.036 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.771 -10.511 15.693 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.366 -12.147 15.211 1.00 0.00 H new ATOM 73 N ALA A 7 8.982 -9.534 15.681 1.00 0.00 N ATOM 74 CA ALA A 7 9.617 -8.286 16.094 1.00 0.00 C ATOM 75 C ALA A 7 11.070 -8.250 15.634 1.00 0.00 C ATOM 76 O ALA A 7 11.649 -7.178 15.460 1.00 0.00 O ATOM 77 CB ALA A 7 9.552 -8.144 17.612 1.00 0.00 C ATOM 0 H ALA A 7 8.534 -10.049 16.439 1.00 0.00 H new ATOM 0 HA ALA A 7 9.082 -7.456 15.633 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.028 -7.210 17.911 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.510 -8.139 17.933 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.071 -8.981 18.078 1.00 0.00 H new ATOM 83 N LYS A 8 11.654 -9.428 15.437 1.00 0.00 N ATOM 84 CA LYS A 8 13.037 -9.538 14.998 1.00 0.00 C ATOM 85 C LYS A 8 13.275 -8.674 13.765 1.00 0.00 C ATOM 86 O LYS A 8 14.400 -8.251 13.501 1.00 0.00 O ATOM 87 CB LYS A 8 13.357 -10.996 14.677 1.00 0.00 C ATOM 88 CG LYS A 8 13.695 -11.797 15.949 1.00 0.00 C ATOM 89 CD LYS A 8 14.798 -11.117 16.779 1.00 0.00 C ATOM 90 CE LYS A 8 15.926 -10.541 15.911 1.00 0.00 C ATOM 91 NZ LYS A 8 16.348 -11.505 14.854 1.00 0.00 N ATOM 0 H LYS A 8 11.186 -10.324 15.576 1.00 0.00 H new ATOM 0 HA LYS A 8 13.689 -9.189 15.799 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.505 -11.454 14.174 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.198 -11.040 13.984 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.798 -11.907 16.558 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.016 -12.801 15.671 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.358 -10.316 17.373 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.217 -11.840 17.479 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.592 -9.613 15.447 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.780 -10.292 16.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.377 -11.645 14.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.867 -12.415 15.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.094 -11.128 13.919 1.00 0.00 H new ATOM 105 N ALA A 9 12.211 -8.418 13.010 1.00 0.00 N ATOM 106 CA ALA A 9 12.301 -7.608 11.800 1.00 0.00 C ATOM 107 C ALA A 9 13.007 -6.289 12.090 1.00 0.00 C ATOM 108 O ALA A 9 14.119 -6.052 11.619 1.00 0.00 O ATOM 109 CB ALA A 9 10.903 -7.339 11.250 1.00 0.00 C ATOM 0 H ALA A 9 11.273 -8.761 13.216 1.00 0.00 H new ATOM 0 HA ALA A 9 12.881 -8.156 11.057 1.00 0.00 H new ATOM 0 HB1 ALA A 9 10.978 -6.734 10.347 1.00 0.00 H new ATOM 0 HB2 ALA A 9 10.417 -8.285 11.014 1.00 0.00 H new ATOM 0 HB3 ALA A 9 10.315 -6.805 11.997 1.00 0.00 H new ATOM 115 N ALA A 10 12.350 -5.429 12.861 1.00 0.00 N ATOM 116 CA ALA A 10 12.904 -4.123 13.214 1.00 0.00 C ATOM 117 C ALA A 10 14.346 -4.253 13.691 1.00 0.00 C ATOM 118 O ALA A 10 15.231 -3.537 13.220 1.00 0.00 O ATOM 119 CB ALA A 10 12.052 -3.480 14.304 1.00 0.00 C ATOM 0 H ALA A 10 11.428 -5.613 13.256 1.00 0.00 H new ATOM 0 HA ALA A 10 12.894 -3.493 12.325 1.00 0.00 H new ATOM 0 HB1 ALA A 10 12.468 -2.507 14.564 1.00 0.00 H new ATOM 0 HB2 ALA A 10 11.032 -3.353 13.941 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.046 -4.120 15.186 1.00 0.00 H new ATOM 125 N PHE A 11 14.578 -5.164 14.630 1.00 0.00 N ATOM 126 CA PHE A 11 15.915 -5.380 15.173 1.00 0.00 C ATOM 127 C PHE A 11 16.904 -5.721 14.062 1.00 0.00 C ATOM 128 O PHE A 11 18.052 -5.276 14.084 1.00 0.00 O ATOM 129 CB PHE A 11 15.882 -6.505 16.203 1.00 0.00 C ATOM 130 CG PHE A 11 17.070 -6.470 17.147 1.00 0.00 C ATOM 131 CD1 PHE A 11 18.292 -7.002 16.749 1.00 0.00 C ATOM 132 CD2 PHE A 11 16.947 -5.904 18.413 1.00 0.00 C ATOM 133 CE1 PHE A 11 19.376 -6.968 17.609 1.00 0.00 C ATOM 134 CE2 PHE A 11 18.035 -5.875 19.268 1.00 0.00 C ATOM 135 CZ PHE A 11 19.248 -6.406 18.868 1.00 0.00 C ATOM 0 H PHE A 11 13.858 -5.765 15.031 1.00 0.00 H new ATOM 0 HA PHE A 11 16.243 -4.459 15.655 1.00 0.00 H new ATOM 0 HB2 PHE A 11 14.961 -6.435 16.782 1.00 0.00 H new ATOM 0 HB3 PHE A 11 15.862 -7.465 15.686 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.395 -7.442 15.768 1.00 0.00 H new ATOM 0 HD2 PHE A 11 16.002 -5.487 18.728 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.324 -7.381 17.297 1.00 0.00 H new ATOM 0 HE2 PHE A 11 17.937 -5.437 20.250 1.00 0.00 H new ATOM 0 HZ PHE A 11 20.095 -6.382 19.538 1.00 0.00 H new ATOM 145 N ASN A 12 16.456 -6.512 13.092 1.00 0.00 N ATOM 146 CA ASN A 12 17.308 -6.913 11.974 1.00 0.00 C ATOM 147 C ASN A 12 17.503 -5.755 11.000 1.00 0.00 C ATOM 148 O ASN A 12 18.479 -5.719 10.251 1.00 0.00 O ATOM 149 CB ASN A 12 16.689 -8.104 11.248 1.00 0.00 C ATOM 150 CG ASN A 12 17.781 -8.974 10.638 1.00 0.00 C ATOM 151 OD1 ASN A 12 17.682 -10.283 10.847 1.00 0.00 O flip ATOM 152 ND2 ASN A 12 18.699 -8.472 9.990 1.00 0.00 N flip ATOM 0 H ASN A 12 15.509 -6.889 13.056 1.00 0.00 H new ATOM 0 HA ASN A 12 18.283 -7.199 12.370 1.00 0.00 H new ATOM 0 HB2 ASN A 12 16.091 -8.693 11.944 1.00 0.00 H new ATOM 0 HB3 ASN A 12 16.015 -7.753 10.467 1.00 0.00 H new ATOM 0 HD21 ASN A 12 18.735 -7.462 9.855 1.00 0.00 H new ATOM 0 HD22 ASN A 12 19.424 -9.066 9.588 1.00 0.00 H new ATOM 159 N SER A 13 16.566 -4.813 11.011 1.00 0.00 N ATOM 160 CA SER A 13 16.624 -3.654 10.127 1.00 0.00 C ATOM 161 C SER A 13 17.727 -2.693 10.547 1.00 0.00 C ATOM 162 O SER A 13 18.189 -1.882 9.745 1.00 0.00 O ATOM 163 CB SER A 13 15.290 -2.924 10.163 1.00 0.00 C ATOM 164 OG SER A 13 14.277 -3.765 10.689 1.00 0.00 O ATOM 0 H SER A 13 15.753 -4.830 11.626 1.00 0.00 H new ATOM 0 HA SER A 13 16.838 -4.007 9.118 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.377 -2.025 10.773 1.00 0.00 H new ATOM 0 HB3 SER A 13 15.018 -2.602 9.158 1.00 0.00 H new ATOM 0 HG SER A 13 14.426 -4.685 10.386 1.00 0.00 H new ATOM 170 N LEU A 14 18.137 -2.771 11.808 1.00 0.00 N ATOM 171 CA LEU A 14 19.176 -1.882 12.321 1.00 0.00 C ATOM 172 C LEU A 14 20.554 -2.487 12.102 1.00 0.00 C ATOM 173 O LEU A 14 21.494 -1.796 11.710 1.00 0.00 O ATOM 174 CB LEU A 14 18.984 -1.613 13.814 1.00 0.00 C ATOM 175 CG LEU A 14 17.505 -1.654 14.231 1.00 0.00 C ATOM 176 CD1 LEU A 14 17.355 -1.399 15.735 1.00 0.00 C ATOM 177 CD2 LEU A 14 16.685 -0.634 13.434 1.00 0.00 C ATOM 0 H LEU A 14 17.770 -3.435 12.490 1.00 0.00 H new ATOM 0 HA LEU A 14 19.098 -0.941 11.776 1.00 0.00 H new ATOM 0 HB2 LEU A 14 19.541 -2.353 14.388 1.00 0.00 H new ATOM 0 HB3 LEU A 14 19.402 -0.637 14.061 1.00 0.00 H new ATOM 0 HG LEU A 14 17.123 -2.651 14.011 1.00 0.00 H new ATOM 0 HD11 LEU A 14 16.300 -1.433 16.006 1.00 0.00 H new ATOM 0 HD12 LEU A 14 17.897 -2.165 16.290 1.00 0.00 H new ATOM 0 HD13 LEU A 14 17.761 -0.418 15.980 1.00 0.00 H new ATOM 0 HD21 LEU A 14 15.642 -0.682 13.747 1.00 0.00 H new ATOM 0 HD22 LEU A 14 17.073 0.368 13.617 1.00 0.00 H new ATOM 0 HD23 LEU A 14 16.756 -0.862 12.370 1.00 0.00 H new ATOM 189 N GLN A 15 20.669 -3.780 12.375 1.00 0.00 N ATOM 190 CA GLN A 15 21.933 -4.486 12.228 1.00 0.00 C ATOM 191 C GLN A 15 22.242 -4.726 10.757 1.00 0.00 C ATOM 192 O GLN A 15 23.404 -4.750 10.353 1.00 0.00 O ATOM 193 CB GLN A 15 21.861 -5.815 12.973 1.00 0.00 C ATOM 194 CG GLN A 15 23.190 -6.560 12.914 1.00 0.00 C ATOM 195 CD GLN A 15 22.964 -8.059 13.074 1.00 0.00 C ATOM 196 OE1 GLN A 15 21.824 -8.524 13.108 1.00 0.00 O ATOM 197 NE2 GLN A 15 24.050 -8.815 13.171 1.00 0.00 N ATOM 0 H GLN A 15 19.898 -4.363 12.701 1.00 0.00 H new ATOM 0 HA GLN A 15 22.732 -3.876 12.650 1.00 0.00 H new ATOM 0 HB2 GLN A 15 21.589 -5.636 14.013 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.076 -6.434 12.540 1.00 0.00 H new ATOM 0 HG2 GLN A 15 23.685 -6.359 11.964 1.00 0.00 H new ATOM 0 HG3 GLN A 15 23.852 -6.199 13.701 1.00 0.00 H new ATOM 0 HE21 GLN A 15 24.975 -8.386 13.138 1.00 0.00 H new ATOM 0 HE22 GLN A 15 23.960 -9.825 13.279 1.00 0.00 H new ATOM 206 N ALA A 16 21.194 -4.902 9.961 1.00 0.00 N ATOM 207 CA ALA A 16 21.352 -5.143 8.529 1.00 0.00 C ATOM 208 C ALA A 16 21.210 -3.845 7.738 1.00 0.00 C ATOM 209 O ALA A 16 20.981 -3.872 6.529 1.00 0.00 O ATOM 210 CB ALA A 16 20.308 -6.148 8.055 1.00 0.00 C ATOM 0 H ALA A 16 20.226 -4.883 10.281 1.00 0.00 H new ATOM 0 HA ALA A 16 22.351 -5.544 8.358 1.00 0.00 H new ATOM 0 HB1 ALA A 16 20.431 -6.324 6.986 1.00 0.00 H new ATOM 0 HB2 ALA A 16 20.436 -7.087 8.594 1.00 0.00 H new ATOM 0 HB3 ALA A 16 19.310 -5.753 8.245 1.00 0.00 H new ATOM 216 N SER A 17 21.343 -2.709 8.419 1.00 0.00 N ATOM 217 CA SER A 17 21.225 -1.409 7.762 1.00 0.00 C ATOM 218 C SER A 17 22.059 -0.359 8.486 1.00 0.00 C ATOM 219 O SER A 17 21.748 0.831 8.440 1.00 0.00 O ATOM 220 CB SER A 17 19.764 -0.976 7.729 1.00 0.00 C ATOM 221 OG SER A 17 19.546 -0.056 6.668 1.00 0.00 O ATOM 0 H SER A 17 21.532 -2.662 9.420 1.00 0.00 H new ATOM 0 HA SER A 17 21.598 -1.503 6.742 1.00 0.00 H new ATOM 0 HB2 SER A 17 19.122 -1.848 7.601 1.00 0.00 H new ATOM 0 HB3 SER A 17 19.492 -0.517 8.679 1.00 0.00 H new ATOM 0 HG SER A 17 20.166 0.698 6.756 1.00 0.00 H new ATOM 227 N ALA A 18 23.119 -0.801 9.153 1.00 0.00 N ATOM 228 CA ALA A 18 23.997 0.109 9.883 1.00 0.00 C ATOM 229 C ALA A 18 25.247 0.408 9.068 1.00 0.00 C ATOM 230 O ALA A 18 25.554 1.566 8.784 1.00 0.00 O ATOM 231 CB ALA A 18 24.384 -0.502 11.227 1.00 0.00 C ATOM 0 H ALA A 18 23.392 -1.782 9.204 1.00 0.00 H new ATOM 0 HA ALA A 18 23.462 1.043 10.058 1.00 0.00 H new ATOM 0 HB1 ALA A 18 25.039 0.184 11.764 1.00 0.00 H new ATOM 0 HB2 ALA A 18 23.485 -0.682 11.817 1.00 0.00 H new ATOM 0 HB3 ALA A 18 24.905 -1.445 11.061 1.00 0.00 H new ATOM 237 N THR A 19 25.970 -0.644 8.695 1.00 0.00 N ATOM 238 CA THR A 19 27.194 -0.492 7.910 1.00 0.00 C ATOM 239 C THR A 19 26.914 -0.719 6.428 1.00 0.00 C ATOM 240 O THR A 19 27.780 -1.183 5.686 1.00 0.00 O ATOM 241 CB THR A 19 28.274 -1.459 8.411 1.00 0.00 C ATOM 242 OG1 THR A 19 29.540 -1.062 7.908 1.00 0.00 O ATOM 243 CG2 THR A 19 27.987 -2.912 7.998 1.00 0.00 C ATOM 0 H THR A 19 25.731 -1.609 8.922 1.00 0.00 H new ATOM 0 HA THR A 19 27.559 0.527 8.035 1.00 0.00 H new ATOM 0 HB THR A 19 28.272 -1.419 9.500 1.00 0.00 H new ATOM 0 HG1 THR A 19 29.486 -0.951 6.936 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.778 -3.560 8.375 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.030 -3.227 8.415 1.00 0.00 H new ATOM 0 HG23 THR A 19 27.949 -2.980 6.911 1.00 0.00 H new ATOM 251 N GLU A 20 25.700 -0.387 6.003 1.00 0.00 N ATOM 252 CA GLU A 20 25.301 -0.552 4.608 1.00 0.00 C ATOM 253 C GLU A 20 25.790 0.615 3.761 1.00 0.00 C ATOM 254 O GLU A 20 25.853 0.523 2.535 1.00 0.00 O ATOM 255 CB GLU A 20 23.778 -0.652 4.523 1.00 0.00 C ATOM 256 CG GLU A 20 23.318 -1.532 3.358 1.00 0.00 C ATOM 257 CD GLU A 20 21.843 -1.281 3.068 1.00 0.00 C ATOM 258 OE1 GLU A 20 20.992 -1.932 3.708 1.00 0.00 O ATOM 259 OE2 GLU A 20 21.543 -0.434 2.200 1.00 0.00 O ATOM 0 H GLU A 20 24.973 -0.001 6.605 1.00 0.00 H new ATOM 0 HA GLU A 20 25.752 -1.466 4.222 1.00 0.00 H new ATOM 0 HB2 GLU A 20 23.390 -1.058 5.457 1.00 0.00 H new ATOM 0 HB3 GLU A 20 23.356 0.347 4.410 1.00 0.00 H new ATOM 0 HG2 GLU A 20 23.914 -1.316 2.471 1.00 0.00 H new ATOM 0 HG3 GLU A 20 23.476 -2.583 3.600 1.00 0.00 H new ATOM 266 N TYR A 21 26.128 1.709 4.422 1.00 0.00 N ATOM 267 CA TYR A 21 26.606 2.906 3.737 1.00 0.00 C ATOM 268 C TYR A 21 28.122 3.033 3.849 1.00 0.00 C ATOM 269 O TYR A 21 28.754 3.713 3.040 1.00 0.00 O ATOM 270 CB TYR A 21 25.940 4.148 4.328 1.00 0.00 C ATOM 271 CG TYR A 21 24.478 4.262 3.957 1.00 0.00 C ATOM 272 CD1 TYR A 21 24.109 4.821 2.742 1.00 0.00 C ATOM 273 CD2 TYR A 21 23.501 3.808 4.831 1.00 0.00 C ATOM 274 CE1 TYR A 21 22.769 4.923 2.405 1.00 0.00 C ATOM 275 CE2 TYR A 21 22.163 3.913 4.490 1.00 0.00 C ATOM 276 CZ TYR A 21 21.804 4.469 3.281 1.00 0.00 C ATOM 277 OH TYR A 21 20.474 4.572 2.944 1.00 0.00 O ATOM 0 H TYR A 21 26.081 1.797 5.437 1.00 0.00 H new ATOM 0 HA TYR A 21 26.344 2.820 2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 21 26.034 4.123 5.414 1.00 0.00 H new ATOM 0 HB3 TYR A 21 26.468 5.037 3.983 1.00 0.00 H new ATOM 0 HD1 TYR A 21 24.866 5.177 2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 21 23.784 3.372 5.778 1.00 0.00 H new ATOM 0 HE1 TYR A 21 22.480 5.357 1.459 1.00 0.00 H new ATOM 0 HE2 TYR A 21 21.402 3.560 5.170 1.00 0.00 H new ATOM 0 HH TYR A 21 19.924 4.206 3.668 1.00 0.00 H new ATOM 287 N ILE A 22 28.705 2.386 4.854 1.00 0.00 N ATOM 288 CA ILE A 22 30.151 2.446 5.058 1.00 0.00 C ATOM 289 C ILE A 22 30.862 1.311 4.307 1.00 0.00 C ATOM 290 O ILE A 22 32.091 1.249 4.299 1.00 0.00 O ATOM 291 CB ILE A 22 30.461 2.375 6.562 1.00 0.00 C ATOM 292 CG1 ILE A 22 29.887 3.607 7.310 1.00 0.00 C ATOM 293 CG2 ILE A 22 31.971 2.236 6.814 1.00 0.00 C ATOM 294 CD1 ILE A 22 30.778 4.853 7.192 1.00 0.00 C ATOM 0 H ILE A 22 28.203 1.817 5.536 1.00 0.00 H new ATOM 0 HA ILE A 22 30.522 3.390 4.659 1.00 0.00 H new ATOM 0 HB ILE A 22 29.973 1.484 6.957 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.898 3.836 6.914 1.00 0.00 H new ATOM 0 HG13 ILE A 22 29.759 3.358 8.363 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.158 2.188 7.887 1.00 0.00 H new ATOM 0 HG22 ILE A 22 32.336 1.324 6.341 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.491 3.097 6.393 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.321 5.680 7.736 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.760 4.639 7.614 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.885 5.125 6.142 1.00 0.00 H new ATOM 306 N GLY A 23 30.096 0.422 3.679 1.00 0.00 N ATOM 307 CA GLY A 23 30.671 -0.695 2.934 1.00 0.00 C ATOM 308 C GLY A 23 31.258 -0.227 1.606 1.00 0.00 C ATOM 309 O GLY A 23 32.084 -0.916 1.008 1.00 0.00 O ATOM 0 H GLY A 23 29.077 0.453 3.671 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.449 -1.172 3.531 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.904 -1.447 2.751 1.00 0.00 H new ATOM 313 N TYR A 24 30.828 0.944 1.146 1.00 0.00 N ATOM 314 CA TYR A 24 31.312 1.495 -0.116 1.00 0.00 C ATOM 315 C TYR A 24 32.641 2.216 0.086 1.00 0.00 C ATOM 316 O TYR A 24 33.426 2.362 -0.850 1.00 0.00 O ATOM 317 CB TYR A 24 30.281 2.462 -0.689 1.00 0.00 C ATOM 318 CG TYR A 24 29.030 1.759 -1.180 1.00 0.00 C ATOM 319 CD1 TYR A 24 29.074 1.011 -2.348 1.00 0.00 C ATOM 320 CD2 TYR A 24 27.837 1.855 -0.472 1.00 0.00 C ATOM 321 CE1 TYR A 24 27.936 0.366 -2.803 1.00 0.00 C ATOM 322 CE2 TYR A 24 26.703 1.209 -0.933 1.00 0.00 C ATOM 323 CZ TYR A 24 26.758 0.468 -2.095 1.00 0.00 C ATOM 324 OH TYR A 24 25.629 -0.173 -2.551 1.00 0.00 O ATOM 0 H TYR A 24 30.146 1.530 1.628 1.00 0.00 H new ATOM 0 HA TYR A 24 31.466 0.674 -0.816 1.00 0.00 H new ATOM 0 HB2 TYR A 24 30.008 3.190 0.075 1.00 0.00 H new ATOM 0 HB3 TYR A 24 30.728 3.017 -1.513 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.997 0.932 -2.903 1.00 0.00 H new ATOM 0 HD2 TYR A 24 27.795 2.434 0.439 1.00 0.00 H new ATOM 0 HE1 TYR A 24 27.972 -0.216 -3.712 1.00 0.00 H new ATOM 0 HE2 TYR A 24 25.776 1.285 -0.384 1.00 0.00 H new ATOM 0 HH TYR A 24 24.885 -0.001 -1.937 1.00 0.00 H new ATOM 334 N ALA A 25 32.886 2.668 1.313 1.00 0.00 N ATOM 335 CA ALA A 25 34.120 3.377 1.638 1.00 0.00 C ATOM 336 C ALA A 25 35.308 2.420 1.675 1.00 0.00 C ATOM 337 O ALA A 25 36.458 2.847 1.583 1.00 0.00 O ATOM 338 CB ALA A 25 33.976 4.074 2.987 1.00 0.00 C ATOM 0 H ALA A 25 32.246 2.556 2.099 1.00 0.00 H new ATOM 0 HA ALA A 25 34.303 4.120 0.861 1.00 0.00 H new ATOM 0 HB1 ALA A 25 34.900 4.601 3.224 1.00 0.00 H new ATOM 0 HB2 ALA A 25 33.152 4.787 2.942 1.00 0.00 H new ATOM 0 HB3 ALA A 25 33.773 3.333 3.760 1.00 0.00 H new ATOM 344 N TRP A 26 35.029 1.125 1.816 1.00 0.00 N ATOM 345 CA TRP A 26 36.084 0.119 1.870 1.00 0.00 C ATOM 346 C TRP A 26 36.745 -0.039 0.507 1.00 0.00 C ATOM 347 O TRP A 26 37.900 -0.455 0.413 1.00 0.00 O ATOM 348 CB TRP A 26 35.511 -1.223 2.323 1.00 0.00 C ATOM 349 CG TRP A 26 35.936 -1.586 3.710 1.00 0.00 C ATOM 350 CD1 TRP A 26 35.141 -1.639 4.819 1.00 0.00 C ATOM 351 CD2 TRP A 26 37.262 -1.950 4.144 1.00 0.00 C ATOM 352 NE1 TRP A 26 35.902 -2.001 5.892 1.00 0.00 N ATOM 353 CE2 TRP A 26 37.197 -2.201 5.521 1.00 0.00 C ATOM 354 CE3 TRP A 26 38.496 -2.084 3.503 1.00 0.00 C ATOM 355 CZ2 TRP A 26 38.309 -2.575 6.254 1.00 0.00 C ATOM 356 CZ3 TRP A 26 39.616 -2.460 4.233 1.00 0.00 C ATOM 357 CH2 TRP A 26 39.522 -2.704 5.598 1.00 0.00 C ATOM 0 H TRP A 26 34.084 0.750 1.895 1.00 0.00 H new ATOM 0 HA TRP A 26 36.835 0.449 2.588 1.00 0.00 H new ATOM 0 HB2 TRP A 26 34.423 -1.184 2.278 1.00 0.00 H new ATOM 0 HB3 TRP A 26 35.831 -2.003 1.632 1.00 0.00 H new ATOM 0 HD1 TRP A 26 34.082 -1.429 4.843 1.00 0.00 H new ATOM 0 HE1 TRP A 26 35.549 -2.107 6.843 1.00 0.00 H new ATOM 0 HE3 TRP A 26 38.579 -1.896 2.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 38.233 -2.762 7.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 40.569 -2.564 3.735 1.00 0.00 H new ATOM 0 HH2 TRP A 26 40.402 -2.997 6.152 1.00 0.00 H new ATOM 368 N ALA A 27 36.007 0.289 -0.547 1.00 0.00 N ATOM 369 CA ALA A 27 36.525 0.177 -1.905 1.00 0.00 C ATOM 370 C ALA A 27 37.611 1.218 -2.151 1.00 0.00 C ATOM 371 O ALA A 27 38.720 0.883 -2.570 1.00 0.00 O ATOM 372 CB ALA A 27 35.390 0.354 -2.909 1.00 0.00 C ATOM 0 H ALA A 27 35.049 0.634 -0.487 1.00 0.00 H new ATOM 0 HA ALA A 27 36.962 -0.813 -2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 27 35.784 0.269 -3.922 1.00 0.00 H new ATOM 0 HB2 ALA A 27 34.637 -0.417 -2.747 1.00 0.00 H new ATOM 0 HB3 ALA A 27 34.937 1.337 -2.777 1.00 0.00 H new ATOM 378 N MET A 28 37.289 2.482 -1.893 1.00 0.00 N ATOM 379 CA MET A 28 38.235 3.570 -2.090 1.00 0.00 C ATOM 380 C MET A 28 39.467 3.361 -1.216 1.00 0.00 C ATOM 381 O MET A 28 40.575 3.744 -1.588 1.00 0.00 O ATOM 382 CB MET A 28 37.573 4.911 -1.743 1.00 0.00 C ATOM 383 CG MET A 28 37.764 5.960 -2.841 1.00 0.00 C ATOM 384 SD MET A 28 37.284 5.369 -4.474 1.00 0.00 S ATOM 385 CE MET A 28 38.446 6.265 -5.516 1.00 0.00 C ATOM 0 H MET A 28 36.376 2.776 -1.546 1.00 0.00 H new ATOM 0 HA MET A 28 38.541 3.583 -3.136 1.00 0.00 H new ATOM 0 HB2 MET A 28 36.507 4.754 -1.576 1.00 0.00 H new ATOM 0 HB3 MET A 28 37.990 5.287 -0.809 1.00 0.00 H new ATOM 0 HG2 MET A 28 37.178 6.846 -2.595 1.00 0.00 H new ATOM 0 HG3 MET A 28 38.810 6.266 -2.865 1.00 0.00 H new ATOM 0 HE1 MET A 28 38.274 6.004 -6.560 1.00 0.00 H new ATOM 0 HE2 MET A 28 38.303 7.337 -5.382 1.00 0.00 H new ATOM 0 HE3 MET A 28 39.465 5.997 -5.238 1.00 0.00 H new ATOM 395 N VAL A 29 39.266 2.750 -0.052 1.00 0.00 N ATOM 396 CA VAL A 29 40.357 2.488 0.874 1.00 0.00 C ATOM 397 C VAL A 29 41.290 1.428 0.302 1.00 0.00 C ATOM 398 O VAL A 29 42.505 1.620 0.255 1.00 0.00 O ATOM 399 CB VAL A 29 39.790 2.029 2.215 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.914 1.662 3.175 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.904 3.115 2.818 1.00 0.00 C ATOM 0 H VAL A 29 38.354 2.427 0.271 1.00 0.00 H new ATOM 0 HA VAL A 29 40.928 3.404 1.024 1.00 0.00 H new ATOM 0 HB VAL A 29 39.181 1.141 2.046 1.00 0.00 H new ATOM 0 HG11 VAL A 29 40.490 1.337 4.125 1.00 0.00 H new ATOM 0 HG12 VAL A 29 41.508 0.854 2.748 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.550 2.532 3.340 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.508 2.772 3.774 1.00 0.00 H new ATOM 0 HG22 VAL A 29 39.492 4.020 2.973 1.00 0.00 H new ATOM 0 HG23 VAL A 29 38.079 3.330 2.139 1.00 0.00 H new ATOM 411 N VAL A 30 40.717 0.308 -0.132 1.00 0.00 N ATOM 412 CA VAL A 30 41.498 -0.783 -0.701 1.00 0.00 C ATOM 413 C VAL A 30 42.456 -0.255 -1.769 1.00 0.00 C ATOM 414 O VAL A 30 43.527 -0.820 -1.990 1.00 0.00 O ATOM 415 CB VAL A 30 40.551 -1.856 -1.260 1.00 0.00 C ATOM 416 CG1 VAL A 30 40.186 -1.598 -2.720 1.00 0.00 C ATOM 417 CG2 VAL A 30 41.173 -3.237 -1.104 1.00 0.00 C ATOM 0 H VAL A 30 39.713 0.134 -0.100 1.00 0.00 H new ATOM 0 HA VAL A 30 42.107 -1.242 0.078 1.00 0.00 H new ATOM 0 HB VAL A 30 39.627 -1.809 -0.684 1.00 0.00 H new ATOM 0 HG11 VAL A 30 39.515 -2.382 -3.071 1.00 0.00 H new ATOM 0 HG12 VAL A 30 39.690 -0.631 -2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 30 41.092 -1.596 -3.327 1.00 0.00 H new ATOM 0 HG21 VAL A 30 40.493 -3.990 -1.503 1.00 0.00 H new ATOM 0 HG22 VAL A 30 42.116 -3.275 -1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 30 41.355 -3.437 -0.048 1.00 0.00 H new ATOM 427 N VAL A 31 42.060 0.831 -2.424 1.00 0.00 N ATOM 428 CA VAL A 31 42.870 1.440 -3.463 1.00 0.00 C ATOM 429 C VAL A 31 44.012 2.235 -2.844 1.00 0.00 C ATOM 430 O VAL A 31 45.067 2.410 -3.454 1.00 0.00 O ATOM 431 CB VAL A 31 41.991 2.346 -4.319 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.826 3.099 -5.342 1.00 0.00 C ATOM 433 CG2 VAL A 31 40.904 1.531 -5.017 1.00 0.00 C ATOM 0 H VAL A 31 41.175 1.308 -2.249 1.00 0.00 H new ATOM 0 HA VAL A 31 43.301 0.660 -4.091 1.00 0.00 H new ATOM 0 HB VAL A 31 41.514 3.075 -3.664 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.178 3.739 -5.941 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.566 3.712 -4.827 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.334 2.387 -5.992 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.286 2.193 -5.624 1.00 0.00 H new ATOM 0 HG22 VAL A 31 41.367 0.780 -5.657 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.282 1.038 -4.270 1.00 0.00 H new ATOM 443 N ILE A 32 43.794 2.707 -1.627 1.00 0.00 N ATOM 444 CA ILE A 32 44.801 3.480 -0.908 1.00 0.00 C ATOM 445 C ILE A 32 45.770 2.549 -0.187 1.00 0.00 C ATOM 446 O ILE A 32 46.892 2.938 0.136 1.00 0.00 O ATOM 447 CB ILE A 32 44.124 4.414 0.092 1.00 0.00 C ATOM 448 CG1 ILE A 32 43.191 5.379 -0.634 1.00 0.00 C ATOM 449 CG2 ILE A 32 45.165 5.184 0.898 1.00 0.00 C ATOM 450 CD1 ILE A 32 42.462 6.291 0.348 1.00 0.00 C ATOM 0 H ILE A 32 42.925 2.569 -1.112 1.00 0.00 H new ATOM 0 HA ILE A 32 45.364 4.077 -1.625 1.00 0.00 H new ATOM 0 HB ILE A 32 43.534 3.812 0.783 1.00 0.00 H new ATOM 0 HG12 ILE A 32 43.765 5.983 -1.337 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.464 4.815 -1.218 1.00 0.00 H new ATOM 0 HG21 ILE A 32 44.662 5.844 1.605 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.796 4.482 1.443 1.00 0.00 H new ATOM 0 HG23 ILE A 32 45.782 5.777 0.223 1.00 0.00 H new ATOM 0 HD11 ILE A 32 41.806 6.966 -0.201 1.00 0.00 H new ATOM 0 HD12 ILE A 32 41.869 5.687 1.034 1.00 0.00 H new ATOM 0 HD13 ILE A 32 43.190 6.873 0.913 1.00 0.00 H new ATOM 462 N VAL A 33 45.335 1.316 0.059 1.00 0.00 N ATOM 463 CA VAL A 33 46.156 0.330 0.729 1.00 0.00 C ATOM 464 C VAL A 33 47.236 -0.178 -0.224 1.00 0.00 C ATOM 465 O VAL A 33 48.297 -0.628 0.208 1.00 0.00 O ATOM 466 CB VAL A 33 45.254 -0.811 1.205 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.068 -2.026 1.616 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.375 -0.348 2.362 1.00 0.00 C ATOM 0 H VAL A 33 44.408 0.980 -0.202 1.00 0.00 H new ATOM 0 HA VAL A 33 46.656 0.771 1.591 1.00 0.00 H new ATOM 0 HB VAL A 33 44.616 -1.101 0.370 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.397 -2.818 1.949 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.651 -2.378 0.765 1.00 0.00 H new ATOM 0 HG13 VAL A 33 46.741 -1.755 2.430 1.00 0.00 H new ATOM 0 HG21 VAL A 33 43.740 -1.171 2.688 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.005 -0.025 3.191 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.751 0.484 2.035 1.00 0.00 H new ATOM 478 N GLY A 34 46.959 -0.100 -1.524 1.00 0.00 N ATOM 479 CA GLY A 34 47.907 -0.550 -2.538 1.00 0.00 C ATOM 480 C GLY A 34 49.073 0.420 -2.651 1.00 0.00 C ATOM 481 O GLY A 34 50.232 0.027 -2.522 1.00 0.00 O ATOM 0 H GLY A 34 46.086 0.271 -1.899 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.277 -1.543 -2.282 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.404 -0.636 -3.501 1.00 0.00 H new ATOM 485 N ALA A 35 48.765 1.696 -2.882 1.00 0.00 N ATOM 486 CA ALA A 35 49.799 2.724 -2.999 1.00 0.00 C ATOM 487 C ALA A 35 50.784 2.599 -1.843 1.00 0.00 C ATOM 488 O ALA A 35 51.965 2.920 -1.975 1.00 0.00 O ATOM 489 CB ALA A 35 49.161 4.109 -2.997 1.00 0.00 C ATOM 0 H ALA A 35 47.812 2.042 -2.991 1.00 0.00 H new ATOM 0 HA ALA A 35 50.335 2.586 -3.938 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.939 4.868 -3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.474 4.194 -3.839 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.614 4.256 -2.066 1.00 0.00 H new ATOM 495 N THR A 36 50.285 2.107 -0.714 1.00 0.00 N ATOM 496 CA THR A 36 51.102 1.905 0.474 1.00 0.00 C ATOM 497 C THR A 36 52.096 0.777 0.219 1.00 0.00 C ATOM 498 O THR A 36 53.266 0.870 0.588 1.00 0.00 O ATOM 499 CB THR A 36 50.191 1.570 1.656 1.00 0.00 C ATOM 500 OG1 THR A 36 49.426 2.711 2.013 1.00 0.00 O ATOM 501 CG2 THR A 36 50.992 1.086 2.861 1.00 0.00 C ATOM 0 H THR A 36 49.308 1.839 -0.598 1.00 0.00 H new ATOM 0 HA THR A 36 51.660 2.812 0.707 1.00 0.00 H new ATOM 0 HB THR A 36 49.526 0.763 1.349 1.00 0.00 H new ATOM 0 HG1 THR A 36 48.643 2.777 1.427 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.312 0.857 3.682 1.00 0.00 H new ATOM 0 HG22 THR A 36 51.549 0.189 2.591 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.687 1.865 3.172 1.00 0.00 H new ATOM 509 N ILE A 37 51.621 -0.283 -0.426 1.00 0.00 N ATOM 510 CA ILE A 37 52.465 -1.429 -0.745 1.00 0.00 C ATOM 511 C ILE A 37 53.583 -1.002 -1.686 1.00 0.00 C ATOM 512 O ILE A 37 54.721 -1.455 -1.563 1.00 0.00 O ATOM 513 CB ILE A 37 51.625 -2.526 -1.393 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.534 -2.991 -0.437 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.501 -3.702 -1.817 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.728 -4.146 -1.027 1.00 0.00 C ATOM 0 H ILE A 37 50.654 -0.372 -0.739 1.00 0.00 H new ATOM 0 HA ILE A 37 52.905 -1.816 0.174 1.00 0.00 H new ATOM 0 HB ILE A 37 51.154 -2.115 -2.286 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.984 -3.304 0.505 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.867 -2.159 -0.211 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.880 -4.471 -2.276 1.00 0.00 H new ATOM 0 HG22 ILE A 37 53.246 -3.360 -2.535 1.00 0.00 H new ATOM 0 HG23 ILE A 37 53.003 -4.115 -0.942 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.959 -4.452 -0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 37 49.258 -3.824 -1.956 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.391 -4.987 -1.228 1.00 0.00 H new ATOM 528 N GLY A 38 53.250 -0.123 -2.625 1.00 0.00 N ATOM 529 CA GLY A 38 54.218 0.378 -3.593 1.00 0.00 C ATOM 530 C GLY A 38 55.422 0.970 -2.889 1.00 0.00 C ATOM 531 O GLY A 38 56.544 0.483 -3.027 1.00 0.00 O ATOM 0 H GLY A 38 52.311 0.259 -2.736 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.536 -0.432 -4.249 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.751 1.134 -4.224 1.00 0.00 H new ATOM 535 N ILE A 39 55.181 2.035 -2.139 1.00 0.00 N ATOM 536 CA ILE A 39 56.240 2.714 -1.413 1.00 0.00 C ATOM 537 C ILE A 39 56.933 1.754 -0.454 1.00 0.00 C ATOM 538 O ILE A 39 58.162 1.727 -0.374 1.00 0.00 O ATOM 539 CB ILE A 39 55.660 3.896 -0.648 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.935 4.850 -1.597 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.761 4.631 0.099 1.00 0.00 C ATOM 542 CD1 ILE A 39 53.567 5.242 -1.049 1.00 0.00 C ATOM 0 H ILE A 39 54.256 2.448 -2.018 1.00 0.00 H new ATOM 0 HA ILE A 39 56.980 3.077 -2.127 1.00 0.00 H new ATOM 0 HB ILE A 39 54.938 3.517 0.075 1.00 0.00 H new ATOM 0 HG12 ILE A 39 55.539 5.745 -1.748 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.817 4.377 -2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.333 5.474 0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.239 3.951 0.804 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.502 4.996 -0.612 1.00 0.00 H new ATOM 0 HD11 ILE A 39 53.077 5.921 -1.747 1.00 0.00 H new ATOM 0 HD12 ILE A 39 52.956 4.348 -0.922 1.00 0.00 H new ATOM 0 HD13 ILE A 39 53.689 5.737 -0.086 1.00 0.00 H new ATOM 554 N LYS A 40 56.146 0.965 0.272 1.00 0.00 N ATOM 555 CA LYS A 40 56.689 0.007 1.218 1.00 0.00 C ATOM 556 C LYS A 40 57.707 -0.893 0.531 1.00 0.00 C ATOM 557 O LYS A 40 58.746 -1.223 1.103 1.00 0.00 O ATOM 558 CB LYS A 40 55.559 -0.829 1.804 1.00 0.00 C ATOM 559 CG LYS A 40 55.904 -1.306 3.205 1.00 0.00 C ATOM 560 CD LYS A 40 55.131 -0.510 4.254 1.00 0.00 C ATOM 561 CE LYS A 40 55.845 0.796 4.618 1.00 0.00 C ATOM 562 NZ LYS A 40 57.313 0.590 4.779 1.00 0.00 N ATOM 0 H LYS A 40 55.127 0.974 0.220 1.00 0.00 H new ATOM 0 HA LYS A 40 57.190 0.545 2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.643 -0.239 1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.366 -1.688 1.161 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.670 -2.366 3.301 1.00 0.00 H new ATOM 0 HG3 LYS A 40 56.975 -1.199 3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.133 -0.286 3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.004 -1.117 5.150 1.00 0.00 H new ATOM 0 HE2 LYS A 40 55.664 1.539 3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.429 1.194 5.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 57.667 1.198 5.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 57.500 -0.406 5.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 57.797 0.834 3.892 1.00 0.00 H new ATOM 576 N LEU A 41 57.402 -1.287 -0.702 1.00 0.00 N ATOM 577 CA LEU A 41 58.292 -2.147 -1.473 1.00 0.00 C ATOM 578 C LEU A 41 59.608 -1.430 -1.745 1.00 0.00 C ATOM 579 O LEU A 41 60.685 -1.967 -1.490 1.00 0.00 O ATOM 580 CB LEU A 41 57.623 -2.532 -2.791 1.00 0.00 C ATOM 581 CG LEU A 41 56.653 -3.703 -2.607 1.00 0.00 C ATOM 582 CD1 LEU A 41 56.009 -4.074 -3.940 1.00 0.00 C ATOM 583 CD2 LEU A 41 57.352 -4.920 -1.995 1.00 0.00 C ATOM 0 H LEU A 41 56.545 -1.024 -1.188 1.00 0.00 H new ATOM 0 HA LEU A 41 58.498 -3.051 -0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 41 57.086 -1.673 -3.192 1.00 0.00 H new ATOM 0 HB3 LEU A 41 58.385 -2.801 -3.522 1.00 0.00 H new ATOM 0 HG LEU A 41 55.874 -3.384 -1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 41 55.322 -4.908 -3.793 1.00 0.00 H new ATOM 0 HD12 LEU A 41 55.461 -3.217 -4.330 1.00 0.00 H new ATOM 0 HD13 LEU A 41 56.784 -4.363 -4.650 1.00 0.00 H new ATOM 0 HD21 LEU A 41 56.634 -5.732 -1.879 1.00 0.00 H new ATOM 0 HD22 LEU A 41 58.161 -5.242 -2.650 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.759 -4.653 -1.020 1.00 0.00 H new ATOM 595 N PHE A 42 59.512 -0.205 -2.260 1.00 0.00 N ATOM 596 CA PHE A 42 60.691 0.606 -2.568 1.00 0.00 C ATOM 597 C PHE A 42 61.714 0.527 -1.441 1.00 0.00 C ATOM 598 O PHE A 42 62.921 0.591 -1.677 1.00 0.00 O ATOM 599 CB PHE A 42 60.275 2.056 -2.777 1.00 0.00 C ATOM 600 CG PHE A 42 61.317 2.861 -3.513 1.00 0.00 C ATOM 601 CD1 PHE A 42 62.441 3.315 -2.845 1.00 0.00 C ATOM 602 CD2 PHE A 42 61.150 3.145 -4.859 1.00 0.00 C ATOM 603 CE1 PHE A 42 63.399 4.051 -3.520 1.00 0.00 C ATOM 604 CE2 PHE A 42 62.108 3.882 -5.535 1.00 0.00 C ATOM 605 CZ PHE A 42 63.233 4.336 -4.865 1.00 0.00 C ATOM 0 H PHE A 42 58.625 0.250 -2.474 1.00 0.00 H new ATOM 0 HA PHE A 42 61.148 0.218 -3.479 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.339 2.084 -3.335 1.00 0.00 H new ATOM 0 HB3 PHE A 42 60.083 2.518 -1.808 1.00 0.00 H new ATOM 0 HD1 PHE A 42 62.571 3.095 -1.796 1.00 0.00 H new ATOM 0 HD2 PHE A 42 60.273 2.792 -5.381 1.00 0.00 H new ATOM 0 HE1 PHE A 42 64.276 4.403 -2.998 1.00 0.00 H new ATOM 0 HE2 PHE A 42 61.978 4.103 -6.584 1.00 0.00 H new ATOM 0 HZ PHE A 42 63.980 4.912 -5.391 1.00 0.00 H new ATOM 615 N LYS A 43 61.224 0.398 -0.214 1.00 0.00 N ATOM 616 CA LYS A 43 62.094 0.324 0.955 1.00 0.00 C ATOM 617 C LYS A 43 62.576 -1.105 1.191 1.00 0.00 C ATOM 618 O LYS A 43 63.779 -1.364 1.225 1.00 0.00 O ATOM 619 CB LYS A 43 61.351 0.830 2.187 1.00 0.00 C ATOM 620 CG LYS A 43 60.882 2.277 1.979 1.00 0.00 C ATOM 621 CD LYS A 43 61.878 3.323 2.517 1.00 0.00 C ATOM 622 CE LYS A 43 61.971 4.547 1.599 1.00 0.00 C ATOM 623 NZ LYS A 43 60.721 4.743 0.806 1.00 0.00 N ATOM 0 H LYS A 43 60.228 0.342 -0.002 1.00 0.00 H new ATOM 0 HA LYS A 43 62.966 0.953 0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.493 0.189 2.389 1.00 0.00 H new ATOM 0 HB3 LYS A 43 62.002 0.775 3.059 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.723 2.451 0.915 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.920 2.414 2.472 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.570 3.639 3.514 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.864 2.868 2.617 1.00 0.00 H new ATOM 0 HE2 LYS A 43 62.164 5.437 2.198 1.00 0.00 H new ATOM 0 HE3 LYS A 43 62.817 4.429 0.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.650 5.738 0.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 60.745 4.133 -0.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 59.897 4.495 1.390 1.00 0.00 H new ATOM 637 N LYS A 44 61.632 -2.027 1.366 1.00 0.00 N ATOM 638 CA LYS A 44 61.964 -3.430 1.615 1.00 0.00 C ATOM 639 C LYS A 44 62.954 -3.932 0.564 1.00 0.00 C ATOM 640 O LYS A 44 63.823 -4.750 0.865 1.00 0.00 O ATOM 641 CB LYS A 44 60.677 -4.278 1.604 1.00 0.00 C ATOM 642 CG LYS A 44 60.643 -5.406 2.651 1.00 0.00 C ATOM 643 CD LYS A 44 60.577 -6.788 1.949 1.00 0.00 C ATOM 644 CE LYS A 44 61.786 -7.016 1.023 1.00 0.00 C ATOM 645 NZ LYS A 44 63.065 -6.968 1.788 1.00 0.00 N ATOM 0 H LYS A 44 60.632 -1.829 1.340 1.00 0.00 H new ATOM 0 HA LYS A 44 62.433 -3.521 2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 44 59.823 -3.621 1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 44 60.555 -4.716 0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 44 61.530 -5.353 3.282 1.00 0.00 H new ATOM 0 HG3 LYS A 44 59.779 -5.280 3.304 1.00 0.00 H new ATOM 0 HD2 LYS A 44 60.541 -7.576 2.701 1.00 0.00 H new ATOM 0 HD3 LYS A 44 59.657 -6.858 1.369 1.00 0.00 H new ATOM 0 HE2 LYS A 44 61.691 -7.982 0.527 1.00 0.00 H new ATOM 0 HE3 LYS A 44 61.798 -6.256 0.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 63.718 -6.299 1.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 62.875 -6.656 2.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 63.495 -7.915 1.805 1.00 0.00 H new ATOM 659 N PHE A 45 62.842 -3.421 -0.666 1.00 0.00 N ATOM 660 CA PHE A 45 63.750 -3.805 -1.743 1.00 0.00 C ATOM 661 C PHE A 45 65.195 -3.692 -1.268 1.00 0.00 C ATOM 662 O PHE A 45 66.033 -4.534 -1.591 1.00 0.00 O ATOM 663 CB PHE A 45 63.562 -2.887 -2.950 1.00 0.00 C ATOM 664 CG PHE A 45 62.608 -3.436 -4.006 1.00 0.00 C ATOM 665 CD1 PHE A 45 61.340 -3.860 -3.639 1.00 0.00 C ATOM 666 CD2 PHE A 45 62.993 -3.516 -5.349 1.00 0.00 C ATOM 667 CE1 PHE A 45 60.465 -4.357 -4.591 1.00 0.00 C ATOM 668 CE2 PHE A 45 62.111 -4.014 -6.295 1.00 0.00 C ATOM 669 CZ PHE A 45 60.850 -4.434 -5.916 1.00 0.00 C ATOM 0 H PHE A 45 62.131 -2.741 -0.937 1.00 0.00 H new ATOM 0 HA PHE A 45 63.528 -4.834 -2.027 1.00 0.00 H new ATOM 0 HB2 PHE A 45 63.189 -1.923 -2.605 1.00 0.00 H new ATOM 0 HB3 PHE A 45 64.533 -2.707 -3.411 1.00 0.00 H new ATOM 0 HD1 PHE A 45 61.033 -3.802 -2.605 1.00 0.00 H new ATOM 0 HD2 PHE A 45 63.978 -3.190 -5.648 1.00 0.00 H new ATOM 0 HE1 PHE A 45 59.479 -4.685 -4.297 1.00 0.00 H new ATOM 0 HE2 PHE A 45 62.410 -4.074 -7.331 1.00 0.00 H new ATOM 0 HZ PHE A 45 60.165 -4.822 -6.655 1.00 0.00 H new ATOM 679 N THR A 46 65.484 -2.640 -0.513 1.00 0.00 N ATOM 680 CA THR A 46 66.823 -2.404 -0.005 1.00 0.00 C ATOM 681 C THR A 46 67.101 -3.272 1.217 1.00 0.00 C ATOM 682 O THR A 46 68.255 -3.566 1.529 1.00 0.00 O ATOM 683 CB THR A 46 66.971 -0.930 0.346 1.00 0.00 C ATOM 684 OG1 THR A 46 66.079 -0.587 1.395 1.00 0.00 O ATOM 685 CG2 THR A 46 66.706 -0.055 -0.878 1.00 0.00 C ATOM 0 H THR A 46 64.801 -1.934 -0.239 1.00 0.00 H new ATOM 0 HA THR A 46 67.548 -2.670 -0.774 1.00 0.00 H new ATOM 0 HB THR A 46 67.994 -0.755 0.679 1.00 0.00 H new ATOM 0 HG1 THR A 46 65.167 -0.525 1.042 1.00 0.00 H new ATOM 0 HG21 THR A 46 66.817 0.995 -0.606 1.00 0.00 H new ATOM 0 HG22 THR A 46 67.419 -0.303 -1.664 1.00 0.00 H new ATOM 0 HG23 THR A 46 65.693 -0.231 -1.239 1.00 0.00 H new ATOM 693 N SER A 47 66.041 -3.681 1.905 1.00 0.00 N ATOM 694 CA SER A 47 66.177 -4.518 3.093 1.00 0.00 C ATOM 695 C SER A 47 66.104 -5.999 2.726 1.00 0.00 C ATOM 696 O SER A 47 65.880 -6.847 3.589 1.00 0.00 O ATOM 697 CB SER A 47 65.079 -4.177 4.094 1.00 0.00 C ATOM 698 OG SER A 47 65.243 -2.851 4.575 1.00 0.00 O ATOM 0 H SER A 47 65.078 -3.447 1.661 1.00 0.00 H new ATOM 0 HA SER A 47 67.151 -4.323 3.542 1.00 0.00 H new ATOM 0 HB2 SER A 47 64.102 -4.281 3.622 1.00 0.00 H new ATOM 0 HB3 SER A 47 65.107 -4.879 4.927 1.00 0.00 H new ATOM 0 HG SER A 47 64.530 -2.645 5.215 1.00 0.00 H new ATOM 704 N LYS A 48 66.292 -6.308 1.444 1.00 0.00 N ATOM 705 CA LYS A 48 66.243 -7.684 0.971 1.00 0.00 C ATOM 706 C LYS A 48 67.160 -8.570 1.808 1.00 0.00 C ATOM 707 O LYS A 48 66.706 -9.519 2.446 1.00 0.00 O ATOM 708 CB LYS A 48 66.661 -7.749 -0.502 1.00 0.00 C ATOM 709 CG LYS A 48 65.463 -7.641 -1.451 1.00 0.00 C ATOM 710 CD LYS A 48 64.761 -8.988 -1.622 1.00 0.00 C ATOM 711 CE LYS A 48 64.802 -9.451 -3.075 1.00 0.00 C ATOM 712 NZ LYS A 48 66.205 -9.594 -3.557 1.00 0.00 N ATOM 0 H LYS A 48 66.480 -5.620 0.715 1.00 0.00 H new ATOM 0 HA LYS A 48 65.220 -8.047 1.070 1.00 0.00 H new ATOM 0 HB2 LYS A 48 67.364 -6.943 -0.714 1.00 0.00 H new ATOM 0 HB3 LYS A 48 67.186 -8.686 -0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 48 64.756 -6.907 -1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 48 65.799 -7.278 -2.423 1.00 0.00 H new ATOM 0 HD2 LYS A 48 65.239 -9.733 -0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 48 63.725 -8.906 -1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 48 64.283 -10.405 -3.170 1.00 0.00 H new ATOM 0 HE3 LYS A 48 64.271 -8.735 -3.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 66.233 -10.265 -4.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 66.559 -8.669 -3.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 66.803 -9.948 -2.783 1.00 0.00 H new ATOM 726 N ALA A 49 68.451 -8.256 1.800 1.00 0.00 N ATOM 727 CA ALA A 49 69.430 -9.027 2.557 1.00 0.00 C ATOM 728 C ALA A 49 69.590 -10.419 1.960 1.00 0.00 C ATOM 729 O ALA A 49 68.616 -11.157 1.811 1.00 0.00 O ATOM 730 CB ALA A 49 68.993 -9.134 4.015 1.00 0.00 C ATOM 0 H ALA A 49 68.844 -7.473 1.278 1.00 0.00 H new ATOM 0 HA ALA A 49 70.391 -8.514 2.507 1.00 0.00 H new ATOM 0 HB1 ALA A 49 69.729 -9.711 4.574 1.00 0.00 H new ATOM 0 HB2 ALA A 49 68.912 -8.136 4.445 1.00 0.00 H new ATOM 0 HB3 ALA A 49 68.025 -9.632 4.069 1.00 0.00 H new ATOM 736 N SER A 50 70.825 -10.774 1.622 1.00 0.00 N ATOM 737 CA SER A 50 71.117 -12.080 1.043 1.00 0.00 C ATOM 738 C SER A 50 70.610 -13.190 1.954 1.00 0.00 C ATOM 739 O SER A 50 70.259 -14.271 1.438 1.00 0.00 O ATOM 740 CB SER A 50 72.620 -12.230 0.831 1.00 0.00 C ATOM 741 OG SER A 50 72.896 -13.381 0.047 1.00 0.00 O ATOM 742 OXT SER A 50 70.562 -12.975 3.183 1.00 0.00 O ATOM 0 H SER A 50 71.641 -10.174 1.739 1.00 0.00 H new ATOM 0 HA SER A 50 70.609 -12.157 0.082 1.00 0.00 H new ATOM 0 HB2 SER A 50 73.015 -11.342 0.337 1.00 0.00 H new ATOM 0 HB3 SER A 50 73.124 -12.309 1.794 1.00 0.00 H new ATOM 0 HG SER A 50 73.864 -13.464 -0.083 1.00 0.00 H new TER 748 SER A 50