USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 492 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 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0121 USER MOD Single : A 25 GLN : amide:sc= -1.15! K(o=-1.2!,f=-0.4) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 44:sc= 0.0726 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= -0.205 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.0238 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= 0.922 K(o=0.92,f=-5.6!) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N MET A 3 10.019 -0.789 12.201 1.00 52.12 N ATOM 21 CA MET A 3 9.747 -0.874 10.777 1.00 51.22 C ATOM 22 C MET A 3 8.697 -1.945 10.501 1.00 1.10 C ATOM 23 O MET A 3 8.713 -3.017 11.107 1.00 44.13 O ATOM 24 CB MET A 3 11.035 -1.169 9.990 1.00 3.44 C ATOM 25 CG MET A 3 11.664 -2.531 10.279 1.00 73.35 C ATOM 26 SD MET A 3 12.338 -2.670 11.947 1.00 42.42 S ATOM 27 CE MET A 3 12.966 -4.348 11.918 1.00 13.03 C ATOM 0 HA MET A 3 9.359 0.089 10.445 1.00 51.22 H new ATOM 0 HB2 MET A 3 10.816 -1.104 8.924 1.00 3.44 H new ATOM 0 HB3 MET A 3 11.766 -0.392 10.213 1.00 3.44 H new ATOM 0 HG2 MET A 3 10.914 -3.308 10.133 1.00 73.35 H new ATOM 0 HG3 MET A 3 12.459 -2.716 9.557 1.00 73.35 H new ATOM 0 HE1 MET A 3 13.415 -4.585 12.882 1.00 13.03 H new ATOM 0 HE2 MET A 3 12.147 -5.040 11.719 1.00 13.03 H new ATOM 0 HE3 MET A 3 13.718 -4.442 11.135 1.00 13.03 H new ATOM 37 N ALA A 4 7.779 -1.644 9.599 1.00 61.15 N ATOM 38 CA ALA A 4 6.718 -2.580 9.256 1.00 61.41 C ATOM 39 C ALA A 4 7.146 -3.503 8.122 1.00 74.12 C ATOM 40 O ALA A 4 6.779 -3.299 6.966 1.00 24.34 O ATOM 41 CB ALA A 4 5.445 -1.831 8.883 1.00 32.41 C ATOM 0 H ALA A 4 7.745 -0.760 9.090 1.00 61.15 H new ATOM 0 HA ALA A 4 6.515 -3.195 10.133 1.00 61.41 H new ATOM 0 HB1 ALA A 4 4.663 -2.547 8.630 1.00 32.41 H new ATOM 0 HB2 ALA A 4 5.120 -1.222 9.727 1.00 32.41 H new ATOM 0 HB3 ALA A 4 5.640 -1.187 8.025 1.00 32.41 H new ATOM 47 N PHE A 5 7.952 -4.503 8.456 1.00 21.12 N ATOM 48 CA PHE A 5 8.396 -5.484 7.475 1.00 42.32 C ATOM 49 C PHE A 5 8.213 -6.898 8.012 1.00 14.45 C ATOM 50 O PHE A 5 9.159 -7.687 8.043 1.00 74.32 O ATOM 51 CB PHE A 5 9.866 -5.256 7.104 1.00 12.44 C ATOM 52 CG PHE A 5 10.110 -4.010 6.303 1.00 51.42 C ATOM 53 CD1 PHE A 5 10.020 -4.034 4.922 1.00 23.51 C ATOM 54 CD2 PHE A 5 10.433 -2.820 6.929 1.00 30.31 C ATOM 55 CE1 PHE A 5 10.248 -2.895 4.179 1.00 51.54 C ATOM 56 CE2 PHE A 5 10.664 -1.676 6.192 1.00 32.45 C ATOM 57 CZ PHE A 5 10.570 -1.713 4.815 1.00 43.33 C ATOM 0 H PHE A 5 8.311 -4.656 9.398 1.00 21.12 H new ATOM 0 HA PHE A 5 7.786 -5.363 6.580 1.00 42.32 H new ATOM 0 HB2 PHE A 5 10.457 -5.209 8.019 1.00 12.44 H new ATOM 0 HB3 PHE A 5 10.224 -6.115 6.537 1.00 12.44 H new ATOM 0 HD1 PHE A 5 9.768 -4.956 4.420 1.00 23.51 H new ATOM 0 HD2 PHE A 5 10.505 -2.785 8.006 1.00 30.31 H new ATOM 0 HE1 PHE A 5 10.175 -2.928 3.102 1.00 51.54 H new ATOM 0 HE2 PHE A 5 10.918 -0.753 6.692 1.00 32.45 H new ATOM 0 HZ PHE A 5 10.748 -0.819 4.236 1.00 43.33 H new ATOM 67 N ASP A 6 6.980 -7.216 8.391 1.00 4.45 N ATOM 68 CA ASP A 6 6.631 -8.536 8.910 1.00 43.33 C ATOM 69 C ASP A 6 5.175 -8.554 9.356 1.00 12.14 C ATOM 70 O ASP A 6 4.851 -8.120 10.462 1.00 62.13 O ATOM 71 CB ASP A 6 7.538 -8.925 10.087 1.00 55.32 C ATOM 72 CG ASP A 6 7.210 -10.291 10.658 1.00 24.21 C ATOM 73 OD1 ASP A 6 7.546 -11.307 10.018 1.00 11.14 O ATOM 74 OD2 ASP A 6 6.644 -10.357 11.769 1.00 72.02 O ATOM 0 H ASP A 6 6.194 -6.567 8.348 1.00 4.45 H new ATOM 0 HA ASP A 6 6.775 -9.262 8.110 1.00 43.33 H new ATOM 0 HB2 ASP A 6 8.577 -8.914 9.758 1.00 55.32 H new ATOM 0 HB3 ASP A 6 7.445 -8.176 10.874 1.00 55.32 H new ATOM 79 N GLY A 7 4.295 -9.000 8.474 1.00 43.23 N ATOM 80 CA GLY A 7 2.903 -9.162 8.835 1.00 14.31 C ATOM 81 C GLY A 7 2.610 -10.588 9.242 1.00 14.21 C ATOM 82 O GLY A 7 2.557 -10.900 10.432 1.00 33.11 O ATOM 0 H GLY A 7 4.521 -9.253 7.512 1.00 43.23 H new ATOM 0 HA2 GLY A 7 2.656 -8.488 9.655 1.00 14.31 H new ATOM 0 HA3 GLY A 7 2.270 -8.884 7.992 1.00 14.31 H new ATOM 86 N GLU A 8 2.423 -11.447 8.251 1.00 5.04 N ATOM 87 CA GLU A 8 2.264 -12.878 8.475 1.00 1.15 C ATOM 88 C GLU A 8 2.872 -13.660 7.315 1.00 44.44 C ATOM 89 O GLU A 8 2.622 -13.364 6.148 1.00 1.50 O ATOM 90 CB GLU A 8 0.792 -13.263 8.675 1.00 54.31 C ATOM 91 CG GLU A 8 0.251 -12.878 10.045 1.00 62.14 C ATOM 92 CD GLU A 8 -1.135 -13.424 10.309 1.00 43.45 C ATOM 93 OE1 GLU A 8 -2.121 -12.747 9.954 1.00 74.53 O ATOM 94 OE2 GLU A 8 -1.245 -14.530 10.878 1.00 55.32 O ATOM 0 H GLU A 8 2.377 -11.173 7.270 1.00 5.04 H new ATOM 0 HA GLU A 8 2.793 -13.134 9.393 1.00 1.15 H new ATOM 0 HB2 GLU A 8 0.189 -12.781 7.905 1.00 54.31 H new ATOM 0 HB3 GLU A 8 0.683 -14.339 8.538 1.00 54.31 H new ATOM 0 HG2 GLU A 8 0.932 -13.243 10.814 1.00 62.14 H new ATOM 0 HG3 GLU A 8 0.229 -11.791 10.129 1.00 62.14 H new ATOM 101 N ASP A 9 3.649 -14.679 7.651 1.00 52.45 N ATOM 102 CA ASP A 9 4.463 -15.400 6.671 1.00 13.45 C ATOM 103 C ASP A 9 3.615 -16.346 5.813 1.00 62.52 C ATOM 104 O ASP A 9 4.135 -17.083 4.978 1.00 42.14 O ATOM 105 CB ASP A 9 5.553 -16.186 7.407 1.00 21.14 C ATOM 106 CG ASP A 9 6.685 -16.637 6.504 1.00 50.42 C ATOM 107 OD1 ASP A 9 7.577 -15.812 6.210 1.00 73.24 O ATOM 108 OD2 ASP A 9 6.716 -17.821 6.119 1.00 70.32 O ATOM 0 H ASP A 9 3.736 -15.032 8.604 1.00 52.45 H new ATOM 0 HA ASP A 9 4.917 -14.673 5.998 1.00 13.45 H new ATOM 0 HB2 ASP A 9 5.960 -15.566 8.206 1.00 21.14 H new ATOM 0 HB3 ASP A 9 5.104 -17.060 7.879 1.00 21.14 H new ATOM 113 N GLU A 10 2.305 -16.303 6.002 1.00 24.42 N ATOM 114 CA GLU A 10 1.400 -17.216 5.314 1.00 61.34 C ATOM 115 C GLU A 10 1.233 -16.843 3.841 1.00 15.33 C ATOM 116 O GLU A 10 0.767 -17.653 3.040 1.00 24.02 O ATOM 117 CB GLU A 10 0.036 -17.219 5.999 1.00 22.44 C ATOM 118 CG GLU A 10 -0.716 -15.907 5.860 1.00 72.55 C ATOM 119 CD GLU A 10 -2.046 -15.928 6.571 1.00 72.13 C ATOM 120 OE1 GLU A 10 -2.960 -16.642 6.111 1.00 35.02 O ATOM 121 OE2 GLU A 10 -2.177 -15.248 7.604 1.00 13.44 O ATOM 0 H GLU A 10 1.842 -15.644 6.628 1.00 24.42 H new ATOM 0 HA GLU A 10 1.839 -18.213 5.363 1.00 61.34 H new ATOM 0 HB2 GLU A 10 -0.570 -18.022 5.580 1.00 22.44 H new ATOM 0 HB3 GLU A 10 0.171 -17.441 7.058 1.00 22.44 H new ATOM 0 HG2 GLU A 10 -0.106 -15.098 6.261 1.00 72.55 H new ATOM 0 HG3 GLU A 10 -0.875 -15.693 4.803 1.00 72.55 H new ATOM 128 N VAL A 11 1.604 -15.620 3.489 1.00 13.04 N ATOM 129 CA VAL A 11 1.425 -15.133 2.127 1.00 12.31 C ATOM 130 C VAL A 11 2.669 -15.387 1.280 1.00 71.12 C ATOM 131 O VAL A 11 3.749 -15.649 1.810 1.00 42.34 O ATOM 132 CB VAL A 11 1.086 -13.627 2.103 1.00 64.11 C ATOM 133 CG1 VAL A 11 -0.234 -13.360 2.813 1.00 11.34 C ATOM 134 CG2 VAL A 11 2.205 -12.809 2.729 1.00 75.22 C ATOM 0 H VAL A 11 2.030 -14.947 4.126 1.00 13.04 H new ATOM 0 HA VAL A 11 0.588 -15.687 1.703 1.00 12.31 H new ATOM 0 HB VAL A 11 0.983 -13.321 1.062 1.00 64.11 H new ATOM 0 HG11 VAL A 11 -0.453 -12.293 2.784 1.00 11.34 H new ATOM 0 HG12 VAL A 11 -1.033 -13.908 2.314 1.00 11.34 H new ATOM 0 HG13 VAL A 11 -0.162 -13.688 3.850 1.00 11.34 H new ATOM 0 HG21 VAL A 11 1.943 -11.751 2.700 1.00 75.22 H new ATOM 0 HG22 VAL A 11 2.347 -13.119 3.764 1.00 75.22 H new ATOM 0 HG23 VAL A 11 3.128 -12.969 2.172 1.00 75.22 H new ATOM 144 N THR A 12 2.509 -15.316 -0.035 1.00 63.41 N ATOM 145 CA THR A 12 3.616 -15.534 -0.957 1.00 65.20 C ATOM 146 C THR A 12 4.168 -14.217 -1.493 1.00 72.54 C ATOM 147 O THR A 12 5.118 -14.201 -2.277 1.00 45.14 O ATOM 148 CB THR A 12 3.180 -16.427 -2.135 1.00 54.05 C ATOM 149 OG1 THR A 12 1.909 -15.986 -2.635 1.00 41.51 O ATOM 150 CG2 THR A 12 3.088 -17.884 -1.707 1.00 33.44 C ATOM 0 H THR A 12 1.619 -15.108 -0.489 1.00 63.41 H new ATOM 0 HA THR A 12 4.405 -16.037 -0.397 1.00 65.20 H new ATOM 0 HB THR A 12 3.929 -16.347 -2.923 1.00 54.05 H new ATOM 0 HG1 THR A 12 1.637 -16.556 -3.385 1.00 41.51 H new ATOM 0 HG21 THR A 12 2.779 -18.494 -2.556 1.00 33.44 H new ATOM 0 HG22 THR A 12 4.062 -18.222 -1.354 1.00 33.44 H new ATOM 0 HG23 THR A 12 2.357 -17.982 -0.904 1.00 33.44 H new ATOM 158 N GLY A 13 3.577 -13.114 -1.058 1.00 72.11 N ATOM 159 CA GLY A 13 4.030 -11.812 -1.494 1.00 21.02 C ATOM 160 C GLY A 13 4.706 -11.053 -0.373 1.00 22.32 C ATOM 161 O GLY A 13 4.031 -10.569 0.532 1.00 75.51 O ATOM 0 H GLY A 13 2.790 -13.099 -0.409 1.00 72.11 H new ATOM 0 HA2 GLY A 13 4.724 -11.928 -2.326 1.00 21.02 H new ATOM 0 HA3 GLY A 13 3.182 -11.236 -1.864 1.00 21.02 H new ATOM 165 N PRO A 14 6.046 -10.944 -0.402 1.00 73.02 N ATOM 166 CA PRO A 14 6.809 -10.274 0.656 1.00 52.43 C ATOM 167 C PRO A 14 6.442 -8.800 0.778 1.00 4.41 C ATOM 168 O PRO A 14 6.120 -8.317 1.860 1.00 44.43 O ATOM 169 CB PRO A 14 8.270 -10.433 0.215 1.00 43.12 C ATOM 170 CG PRO A 14 8.209 -10.728 -1.245 1.00 32.30 C ATOM 171 CD PRO A 14 6.919 -11.461 -1.469 1.00 21.52 C ATOM 0 HA PRO A 14 6.607 -10.704 1.637 1.00 52.43 H new ATOM 0 HB2 PRO A 14 8.841 -9.525 0.410 1.00 43.12 H new ATOM 0 HB3 PRO A 14 8.760 -11.240 0.760 1.00 43.12 H new ATOM 0 HG2 PRO A 14 8.241 -9.809 -1.830 1.00 32.30 H new ATOM 0 HG3 PRO A 14 9.060 -11.334 -1.556 1.00 32.30 H new ATOM 0 HD2 PRO A 14 6.508 -11.259 -2.458 1.00 21.52 H new ATOM 0 HD3 PRO A 14 7.051 -12.540 -1.393 1.00 21.52 H new ATOM 179 N ASP A 15 6.467 -8.102 -0.346 1.00 65.12 N ATOM 180 CA ASP A 15 6.152 -6.680 -0.383 1.00 34.31 C ATOM 181 C ASP A 15 4.661 -6.459 -0.152 1.00 72.01 C ATOM 182 O ASP A 15 4.258 -5.483 0.485 1.00 44.41 O ATOM 183 CB ASP A 15 6.580 -6.076 -1.727 1.00 11.23 C ATOM 184 CG ASP A 15 5.869 -6.698 -2.919 1.00 60.44 C ATOM 185 OD1 ASP A 15 5.669 -7.933 -2.929 1.00 75.55 O ATOM 186 OD2 ASP A 15 5.514 -5.959 -3.857 1.00 64.33 O ATOM 0 H ASP A 15 6.705 -8.501 -1.254 1.00 65.12 H new ATOM 0 HA ASP A 15 6.703 -6.181 0.414 1.00 34.31 H new ATOM 0 HB2 ASP A 15 6.384 -5.004 -1.715 1.00 11.23 H new ATOM 0 HB3 ASP A 15 7.656 -6.202 -1.848 1.00 11.23 H new ATOM 191 N ALA A 16 3.853 -7.384 -0.659 1.00 3.20 N ATOM 192 CA ALA A 16 2.410 -7.333 -0.477 1.00 4.42 C ATOM 193 C ALA A 16 2.046 -7.432 1.000 1.00 11.31 C ATOM 194 O ALA A 16 1.196 -6.691 1.485 1.00 24.52 O ATOM 195 CB ALA A 16 1.737 -8.445 -1.268 1.00 72.22 C ATOM 0 H ALA A 16 4.178 -8.183 -1.203 1.00 3.20 H new ATOM 0 HA ALA A 16 2.052 -6.374 -0.851 1.00 4.42 H new ATOM 0 HB1 ALA A 16 0.658 -8.394 -1.122 1.00 72.22 H new ATOM 0 HB2 ALA A 16 1.966 -8.328 -2.327 1.00 72.22 H new ATOM 0 HB3 ALA A 16 2.105 -9.411 -0.922 1.00 72.22 H new ATOM 201 N ASP A 17 2.707 -8.342 1.706 1.00 32.03 N ATOM 202 CA ASP A 17 2.455 -8.563 3.130 1.00 70.33 C ATOM 203 C ASP A 17 2.630 -7.286 3.938 1.00 14.10 C ATOM 204 O ASP A 17 1.722 -6.870 4.660 1.00 1.01 O ATOM 205 CB ASP A 17 3.399 -9.637 3.676 1.00 2.14 C ATOM 206 CG ASP A 17 3.430 -9.674 5.194 1.00 33.24 C ATOM 207 OD1 ASP A 17 2.461 -10.176 5.805 1.00 10.33 O ATOM 208 OD2 ASP A 17 4.432 -9.202 5.781 1.00 41.34 O ATOM 0 H ASP A 17 3.429 -8.946 1.313 1.00 32.03 H new ATOM 0 HA ASP A 17 1.421 -8.893 3.228 1.00 70.33 H new ATOM 0 HB2 ASP A 17 3.090 -10.612 3.299 1.00 2.14 H new ATOM 0 HB3 ASP A 17 4.406 -9.455 3.301 1.00 2.14 H new ATOM 213 N ARG A 18 3.789 -6.657 3.787 1.00 73.43 N ATOM 214 CA ARG A 18 4.166 -5.527 4.627 1.00 13.53 C ATOM 215 C ARG A 18 3.128 -4.411 4.554 1.00 10.25 C ATOM 216 O ARG A 18 2.645 -3.926 5.576 1.00 75.11 O ATOM 217 CB ARG A 18 5.524 -4.959 4.209 1.00 10.01 C ATOM 218 CG ARG A 18 6.549 -5.991 3.771 1.00 62.43 C ATOM 219 CD ARG A 18 6.791 -7.061 4.820 1.00 11.33 C ATOM 220 NE ARG A 18 7.916 -7.913 4.448 1.00 63.04 N ATOM 221 CZ ARG A 18 7.903 -9.244 4.491 1.00 13.32 C ATOM 222 NH1 ARG A 18 6.830 -9.899 4.912 1.00 74.21 N ATOM 223 NH2 ARG A 18 8.975 -9.918 4.097 1.00 15.23 N ATOM 0 H ARG A 18 4.487 -6.912 3.088 1.00 73.43 H new ATOM 0 HA ARG A 18 4.225 -5.900 5.650 1.00 13.53 H new ATOM 0 HB2 ARG A 18 5.369 -4.254 3.392 1.00 10.01 H new ATOM 0 HB3 ARG A 18 5.936 -4.393 5.044 1.00 10.01 H new ATOM 0 HG2 ARG A 18 6.211 -6.463 2.848 1.00 62.43 H new ATOM 0 HG3 ARG A 18 7.490 -5.489 3.546 1.00 62.43 H new ATOM 0 HD2 ARG A 18 6.988 -6.592 5.784 1.00 11.33 H new ATOM 0 HD3 ARG A 18 5.894 -7.668 4.939 1.00 11.33 H new ATOM 0 HE ARG A 18 8.772 -7.457 4.133 1.00 63.04 H new ATOM 0 HH11 ARG A 18 6.001 -9.383 5.208 1.00 74.21 H new ATOM 0 HH12 ARG A 18 6.833 -10.919 4.940 1.00 74.21 H new ATOM 0 HH21 ARG A 18 9.799 -9.417 3.765 1.00 15.23 H new ATOM 0 HH22 ARG A 18 8.975 -10.938 4.126 1.00 15.23 H new ATOM 237 N ALA A 19 2.782 -4.019 3.334 1.00 13.03 N ATOM 238 CA ALA A 19 1.896 -2.884 3.122 1.00 13.11 C ATOM 239 C ALA A 19 0.436 -3.253 3.353 1.00 60.54 C ATOM 240 O ALA A 19 -0.345 -2.431 3.831 1.00 0.22 O ATOM 241 CB ALA A 19 2.094 -2.322 1.724 1.00 60.33 C ATOM 0 H ALA A 19 3.102 -4.471 2.477 1.00 13.03 H new ATOM 0 HA ALA A 19 2.154 -2.118 3.853 1.00 13.11 H new ATOM 0 HB1 ALA A 19 1.427 -1.473 1.575 1.00 60.33 H new ATOM 0 HB2 ALA A 19 3.127 -1.996 1.606 1.00 60.33 H new ATOM 0 HB3 ALA A 19 1.870 -3.093 0.987 1.00 60.33 H new ATOM 247 N ARG A 20 0.064 -4.491 3.036 1.00 73.50 N ATOM 248 CA ARG A 20 -1.321 -4.923 3.194 1.00 5.23 C ATOM 249 C ARG A 20 -1.672 -5.027 4.674 1.00 12.01 C ATOM 250 O ARG A 20 -2.797 -4.735 5.080 1.00 10.13 O ATOM 251 CB ARG A 20 -1.557 -6.265 2.494 1.00 32.33 C ATOM 252 CG ARG A 20 -3.021 -6.664 2.404 1.00 53.22 C ATOM 253 CD ARG A 20 -3.186 -7.984 1.674 1.00 1.51 C ATOM 254 NE ARG A 20 -4.587 -8.277 1.377 1.00 73.53 N ATOM 255 CZ ARG A 20 -5.019 -9.440 0.895 1.00 34.42 C ATOM 256 NH1 ARG A 20 -4.159 -10.423 0.651 1.00 11.34 N ATOM 257 NH2 ARG A 20 -6.309 -9.622 0.656 1.00 61.21 N ATOM 0 H ARG A 20 0.695 -5.205 2.672 1.00 73.50 H new ATOM 0 HA ARG A 20 -1.969 -4.180 2.729 1.00 5.23 H new ATOM 0 HB2 ARG A 20 -1.141 -6.217 1.488 1.00 32.33 H new ATOM 0 HB3 ARG A 20 -1.011 -7.043 3.027 1.00 32.33 H new ATOM 0 HG2 ARG A 20 -3.441 -6.745 3.407 1.00 53.22 H new ATOM 0 HG3 ARG A 20 -3.581 -5.886 1.886 1.00 53.22 H new ATOM 0 HD2 ARG A 20 -2.617 -7.957 0.745 1.00 1.51 H new ATOM 0 HD3 ARG A 20 -2.769 -8.788 2.281 1.00 1.51 H new ATOM 0 HE ARG A 20 -5.276 -7.545 1.550 1.00 73.53 H new ATOM 0 HH11 ARG A 20 -3.165 -10.288 0.833 1.00 11.34 H new ATOM 0 HH12 ARG A 20 -4.493 -11.313 0.282 1.00 11.34 H new ATOM 0 HH21 ARG A 20 -6.973 -8.870 0.841 1.00 61.21 H new ATOM 0 HH22 ARG A 20 -6.638 -10.514 0.287 1.00 61.21 H new ATOM 271 N ALA A 21 -0.695 -5.428 5.480 1.00 64.23 N ATOM 272 CA ALA A 21 -0.877 -5.488 6.924 1.00 33.20 C ATOM 273 C ALA A 21 -1.074 -4.088 7.499 1.00 64.32 C ATOM 274 O ALA A 21 -1.867 -3.887 8.420 1.00 31.52 O ATOM 275 CB ALA A 21 0.308 -6.171 7.586 1.00 10.33 C ATOM 0 H ALA A 21 0.229 -5.716 5.158 1.00 64.23 H new ATOM 0 HA ALA A 21 -1.772 -6.075 7.130 1.00 33.20 H new ATOM 0 HB1 ALA A 21 0.152 -6.206 8.664 1.00 10.33 H new ATOM 0 HB2 ALA A 21 0.405 -7.186 7.201 1.00 10.33 H new ATOM 0 HB3 ALA A 21 1.218 -5.612 7.369 1.00 10.33 H new ATOM 281 N ALA A 22 -0.356 -3.121 6.938 1.00 4.24 N ATOM 282 CA ALA A 22 -0.477 -1.732 7.358 1.00 70.03 C ATOM 283 C ALA A 22 -1.785 -1.124 6.857 1.00 41.40 C ATOM 284 O ALA A 22 -2.380 -0.275 7.524 1.00 60.15 O ATOM 285 CB ALA A 22 0.712 -0.927 6.856 1.00 11.21 C ATOM 0 H ALA A 22 0.318 -3.276 6.188 1.00 4.24 H new ATOM 0 HA ALA A 22 -0.486 -1.702 8.448 1.00 70.03 H new ATOM 0 HB1 ALA A 22 0.611 0.110 7.176 1.00 11.21 H new ATOM 0 HB2 ALA A 22 1.632 -1.344 7.264 1.00 11.21 H new ATOM 0 HB3 ALA A 22 0.746 -0.969 5.767 1.00 11.21 H new ATOM 291 N ALA A 23 -2.230 -1.586 5.689 1.00 40.34 N ATOM 292 CA ALA A 23 -3.460 -1.109 5.066 1.00 11.50 C ATOM 293 C ALA A 23 -4.661 -1.269 5.989 1.00 3.42 C ATOM 294 O ALA A 23 -5.591 -0.464 5.948 1.00 73.21 O ATOM 295 CB ALA A 23 -3.698 -1.852 3.761 1.00 34.34 C ATOM 0 H ALA A 23 -1.746 -2.303 5.149 1.00 40.34 H new ATOM 0 HA ALA A 23 -3.342 -0.044 4.864 1.00 11.50 H new ATOM 0 HB1 ALA A 23 -4.618 -1.492 3.300 1.00 34.34 H new ATOM 0 HB2 ALA A 23 -2.861 -1.678 3.085 1.00 34.34 H new ATOM 0 HB3 ALA A 23 -3.786 -2.920 3.961 1.00 34.34 H new ATOM 301 N VAL A 24 -4.624 -2.296 6.830 1.00 43.00 N ATOM 302 CA VAL A 24 -5.706 -2.562 7.775 1.00 21.44 C ATOM 303 C VAL A 24 -5.950 -1.355 8.688 1.00 11.40 C ATOM 304 O VAL A 24 -7.082 -1.084 9.092 1.00 61.04 O ATOM 305 CB VAL A 24 -5.403 -3.813 8.632 1.00 63.14 C ATOM 306 CG1 VAL A 24 -6.559 -4.131 9.569 1.00 64.23 C ATOM 307 CG2 VAL A 24 -5.097 -5.005 7.737 1.00 52.31 C ATOM 0 H VAL A 24 -3.853 -2.962 6.878 1.00 43.00 H new ATOM 0 HA VAL A 24 -6.608 -2.748 7.192 1.00 21.44 H new ATOM 0 HB VAL A 24 -4.526 -3.600 9.244 1.00 63.14 H new ATOM 0 HG11 VAL A 24 -6.317 -5.015 10.158 1.00 64.23 H new ATOM 0 HG12 VAL A 24 -6.730 -3.286 10.236 1.00 64.23 H new ATOM 0 HG13 VAL A 24 -7.460 -4.320 8.985 1.00 64.23 H new ATOM 0 HG21 VAL A 24 -4.886 -5.878 8.354 1.00 52.31 H new ATOM 0 HG22 VAL A 24 -5.956 -5.211 7.099 1.00 52.31 H new ATOM 0 HG23 VAL A 24 -4.230 -4.781 7.116 1.00 52.31 H new ATOM 317 N GLN A 25 -4.889 -0.622 8.986 1.00 54.13 N ATOM 318 CA GLN A 25 -4.989 0.555 9.842 1.00 40.25 C ATOM 319 C GLN A 25 -5.157 1.821 9.006 1.00 5.00 C ATOM 320 O GLN A 25 -5.520 2.877 9.525 1.00 0.34 O ATOM 321 CB GLN A 25 -3.749 0.687 10.736 1.00 21.32 C ATOM 322 CG GLN A 25 -3.642 -0.371 11.829 1.00 5.22 C ATOM 323 CD GLN A 25 -3.253 -1.749 11.313 1.00 4.41 C ATOM 324 OE1 GLN A 25 -3.661 -2.769 11.870 1.00 54.42 O ATOM 325 NE2 GLN A 25 -2.441 -1.791 10.266 1.00 50.54 N ATOM 0 H GLN A 25 -3.947 -0.819 8.649 1.00 54.13 H new ATOM 0 HA GLN A 25 -5.868 0.431 10.475 1.00 40.25 H new ATOM 0 HB2 GLN A 25 -2.858 0.636 10.110 1.00 21.32 H new ATOM 0 HB3 GLN A 25 -3.755 1.673 11.201 1.00 21.32 H new ATOM 0 HG2 GLN A 25 -2.905 -0.047 12.564 1.00 5.22 H new ATOM 0 HG3 GLN A 25 -4.599 -0.444 12.347 1.00 5.22 H new ATOM 0 HE21 GLN A 25 -2.124 -0.924 9.831 1.00 50.54 H new ATOM 0 HE22 GLN A 25 -2.133 -2.690 9.895 1.00 50.54 H new ATOM 334 N ALA A 26 -4.905 1.706 7.710 1.00 34.35 N ATOM 335 CA ALA A 26 -4.958 2.854 6.815 1.00 21.41 C ATOM 336 C ALA A 26 -6.375 3.098 6.312 1.00 2.35 C ATOM 337 O ALA A 26 -6.753 4.232 6.026 1.00 62.52 O ATOM 338 CB ALA A 26 -4.002 2.658 5.648 1.00 3.12 C ATOM 0 H ALA A 26 -4.661 0.827 7.253 1.00 34.35 H new ATOM 0 HA ALA A 26 -4.649 3.735 7.377 1.00 21.41 H new ATOM 0 HB1 ALA A 26 -4.052 3.523 4.987 1.00 3.12 H new ATOM 0 HB2 ALA A 26 -2.985 2.548 6.025 1.00 3.12 H new ATOM 0 HB3 ALA A 26 -4.283 1.762 5.094 1.00 3.12 H new ATOM 344 N VAL A 27 -7.156 2.033 6.206 1.00 73.34 N ATOM 345 CA VAL A 27 -8.537 2.151 5.769 1.00 64.54 C ATOM 346 C VAL A 27 -9.490 1.844 6.925 1.00 41.34 C ATOM 347 O VAL A 27 -9.360 0.819 7.597 1.00 14.33 O ATOM 348 CB VAL A 27 -8.832 1.229 4.556 1.00 43.22 C ATOM 349 CG1 VAL A 27 -8.607 -0.236 4.897 1.00 21.32 C ATOM 350 CG2 VAL A 27 -10.245 1.454 4.041 1.00 54.41 C ATOM 0 H VAL A 27 -6.857 1.081 6.416 1.00 73.34 H new ATOM 0 HA VAL A 27 -8.698 3.180 5.446 1.00 64.54 H new ATOM 0 HB VAL A 27 -8.130 1.492 3.764 1.00 43.22 H new ATOM 0 HG11 VAL A 27 -8.824 -0.850 4.023 1.00 21.32 H new ATOM 0 HG12 VAL A 27 -7.570 -0.385 5.197 1.00 21.32 H new ATOM 0 HG13 VAL A 27 -9.266 -0.524 5.716 1.00 21.32 H new ATOM 0 HG21 VAL A 27 -10.431 0.798 3.191 1.00 54.41 H new ATOM 0 HG22 VAL A 27 -10.960 1.233 4.833 1.00 54.41 H new ATOM 0 HG23 VAL A 27 -10.358 2.492 3.729 1.00 54.41 H new ATOM 360 N PRO A 28 -10.449 2.748 7.190 1.00 25.34 N ATOM 361 CA PRO A 28 -11.410 2.587 8.281 1.00 32.04 C ATOM 362 C PRO A 28 -12.455 1.517 7.981 1.00 73.11 C ATOM 363 O PRO A 28 -13.472 1.788 7.336 1.00 41.24 O ATOM 364 CB PRO A 28 -12.083 3.966 8.404 1.00 14.30 C ATOM 365 CG PRO A 28 -11.347 4.875 7.473 1.00 4.05 C ATOM 366 CD PRO A 28 -10.664 4.002 6.461 1.00 13.52 C ATOM 0 HA PRO A 28 -10.916 2.264 9.197 1.00 32.04 H new ATOM 0 HB2 PRO A 28 -13.139 3.909 8.138 1.00 14.30 H new ATOM 0 HB3 PRO A 28 -12.032 4.334 9.429 1.00 14.30 H new ATOM 0 HG2 PRO A 28 -12.034 5.567 6.985 1.00 4.05 H new ATOM 0 HG3 PRO A 28 -10.620 5.478 8.017 1.00 4.05 H new ATOM 0 HD2 PRO A 28 -11.282 3.852 5.576 1.00 13.52 H new ATOM 0 HD3 PRO A 28 -9.724 4.437 6.123 1.00 13.52 H new ATOM 374 N GLY A 29 -12.179 0.293 8.420 1.00 14.22 N ATOM 375 CA GLY A 29 -13.122 -0.795 8.250 1.00 63.20 C ATOM 376 C GLY A 29 -13.315 -1.189 6.800 1.00 54.32 C ATOM 377 O GLY A 29 -14.324 -1.799 6.445 1.00 32.32 O ATOM 0 H GLY A 29 -11.313 0.035 8.893 1.00 14.22 H new ATOM 0 HA2 GLY A 29 -12.774 -1.661 8.813 1.00 63.20 H new ATOM 0 HA3 GLY A 29 -14.084 -0.505 8.673 1.00 63.20 H new ATOM 381 N GLY A 30 -12.347 -0.850 5.966 1.00 31.23 N ATOM 382 CA GLY A 30 -12.453 -1.141 4.553 1.00 53.41 C ATOM 383 C GLY A 30 -11.736 -2.417 4.176 1.00 42.10 C ATOM 384 O GLY A 30 -11.388 -3.223 5.041 1.00 74.33 O ATOM 0 H GLY A 30 -11.487 -0.377 6.243 1.00 31.23 H new ATOM 0 HA2 GLY A 30 -13.505 -1.223 4.279 1.00 53.41 H new ATOM 0 HA3 GLY A 30 -12.038 -0.311 3.981 1.00 53.41 H new ATOM 388 N THR A 31 -11.505 -2.598 2.888 1.00 24.21 N ATOM 389 CA THR A 31 -10.837 -3.788 2.398 1.00 63.30 C ATOM 390 C THR A 31 -9.389 -3.475 2.033 1.00 44.20 C ATOM 391 O THR A 31 -9.095 -2.444 1.421 1.00 62.33 O ATOM 392 CB THR A 31 -11.584 -4.399 1.188 1.00 41.31 C ATOM 393 OG1 THR A 31 -10.855 -5.511 0.657 1.00 44.32 O ATOM 394 CG2 THR A 31 -11.808 -3.370 0.090 1.00 64.53 C ATOM 0 H THR A 31 -11.771 -1.933 2.162 1.00 24.21 H new ATOM 0 HA THR A 31 -10.844 -4.528 3.199 1.00 63.30 H new ATOM 0 HB THR A 31 -12.556 -4.738 1.546 1.00 41.31 H new ATOM 0 HG1 THR A 31 -11.342 -5.887 -0.106 1.00 44.32 H new ATOM 0 HG21 THR A 31 -12.335 -3.835 -0.743 1.00 64.53 H new ATOM 0 HG22 THR A 31 -12.404 -2.545 0.481 1.00 64.53 H new ATOM 0 HG23 THR A 31 -10.846 -2.991 -0.256 1.00 64.53 H new ATOM 402 N ALA A 32 -8.491 -4.366 2.430 1.00 14.31 N ATOM 403 CA ALA A 32 -7.069 -4.190 2.186 1.00 12.10 C ATOM 404 C ALA A 32 -6.601 -5.128 1.084 1.00 64.11 C ATOM 405 O ALA A 32 -6.547 -6.347 1.270 1.00 5.34 O ATOM 406 CB ALA A 32 -6.277 -4.430 3.463 1.00 4.43 C ATOM 0 H ALA A 32 -8.727 -5.225 2.927 1.00 14.31 H new ATOM 0 HA ALA A 32 -6.897 -3.164 1.862 1.00 12.10 H new ATOM 0 HB1 ALA A 32 -5.214 -4.294 3.263 1.00 4.43 H new ATOM 0 HB2 ALA A 32 -6.596 -3.721 4.227 1.00 4.43 H new ATOM 0 HB3 ALA A 32 -6.453 -5.447 3.815 1.00 4.43 H new ATOM 412 N GLY A 33 -6.268 -4.558 -0.061 1.00 54.25 N ATOM 413 CA GLY A 33 -5.841 -5.359 -1.188 1.00 24.22 C ATOM 414 C GLY A 33 -4.352 -5.624 -1.170 1.00 41.25 C ATOM 415 O GLY A 33 -3.600 -4.925 -0.491 1.00 33.13 O ATOM 0 H GLY A 33 -6.285 -3.553 -0.231 1.00 54.25 H new ATOM 0 HA2 GLY A 33 -6.377 -6.308 -1.181 1.00 24.22 H new ATOM 0 HA3 GLY A 33 -6.106 -4.850 -2.115 1.00 24.22 H new ATOM 419 N GLU A 34 -3.927 -6.643 -1.903 1.00 64.41 N ATOM 420 CA GLU A 34 -2.513 -6.966 -2.006 1.00 53.04 C ATOM 421 C GLU A 34 -1.809 -5.968 -2.923 1.00 1.40 C ATOM 422 O GLU A 34 -2.361 -5.545 -3.939 1.00 12.44 O ATOM 423 CB GLU A 34 -2.329 -8.406 -2.491 1.00 42.24 C ATOM 424 CG GLU A 34 -3.174 -8.762 -3.702 1.00 3.33 C ATOM 425 CD GLU A 34 -3.144 -10.242 -4.008 1.00 43.44 C ATOM 426 OE1 GLU A 34 -2.192 -10.696 -4.667 1.00 31.34 O ATOM 427 OE2 GLU A 34 -4.073 -10.964 -3.583 1.00 44.21 O ATOM 0 H GLU A 34 -4.542 -7.260 -2.435 1.00 64.41 H new ATOM 0 HA GLU A 34 -2.057 -6.890 -1.019 1.00 53.04 H new ATOM 0 HB2 GLU A 34 -1.278 -8.565 -2.734 1.00 42.24 H new ATOM 0 HB3 GLU A 34 -2.575 -9.087 -1.676 1.00 42.24 H new ATOM 0 HG2 GLU A 34 -4.204 -8.450 -3.528 1.00 3.33 H new ATOM 0 HG3 GLU A 34 -2.815 -8.207 -4.569 1.00 3.33 H new ATOM 434 N VAL A 35 -0.594 -5.590 -2.546 1.00 62.50 N ATOM 435 CA VAL A 35 0.103 -4.478 -3.182 1.00 64.55 C ATOM 436 C VAL A 35 1.372 -4.937 -3.896 1.00 63.30 C ATOM 437 O VAL A 35 1.928 -5.990 -3.582 1.00 13.01 O ATOM 438 CB VAL A 35 0.483 -3.396 -2.145 1.00 24.42 C ATOM 439 CG1 VAL A 35 -0.735 -2.965 -1.341 1.00 63.14 C ATOM 440 CG2 VAL A 35 1.582 -3.894 -1.221 1.00 24.31 C ATOM 0 H VAL A 35 -0.067 -6.041 -1.798 1.00 62.50 H new ATOM 0 HA VAL A 35 -0.586 -4.060 -3.917 1.00 64.55 H new ATOM 0 HB VAL A 35 0.859 -2.529 -2.688 1.00 24.42 H new ATOM 0 HG11 VAL A 35 -0.443 -2.203 -0.618 1.00 63.14 H new ATOM 0 HG12 VAL A 35 -1.489 -2.557 -2.014 1.00 63.14 H new ATOM 0 HG13 VAL A 35 -1.147 -3.826 -0.815 1.00 63.14 H new ATOM 0 HG21 VAL A 35 1.832 -3.115 -0.500 1.00 24.31 H new ATOM 0 HG22 VAL A 35 1.237 -4.782 -0.691 1.00 24.31 H new ATOM 0 HG23 VAL A 35 2.466 -4.143 -1.808 1.00 24.31 H new ATOM 450 N GLU A 36 1.796 -4.159 -4.883 1.00 3.14 N ATOM 451 CA GLU A 36 3.076 -4.381 -5.537 1.00 15.14 C ATOM 452 C GLU A 36 4.006 -3.203 -5.251 1.00 22.45 C ATOM 453 O GLU A 36 3.543 -2.107 -4.919 1.00 52.52 O ATOM 454 CB GLU A 36 2.904 -4.555 -7.052 1.00 42.41 C ATOM 455 CG GLU A 36 2.469 -3.291 -7.782 1.00 2.32 C ATOM 456 CD GLU A 36 2.580 -3.421 -9.289 1.00 31.00 C ATOM 457 OE1 GLU A 36 3.423 -4.215 -9.762 1.00 40.22 O ATOM 458 OE2 GLU A 36 1.829 -2.729 -10.012 1.00 10.04 O ATOM 0 H GLU A 36 1.269 -3.366 -5.248 1.00 3.14 H new ATOM 0 HA GLU A 36 3.510 -5.299 -5.140 1.00 15.14 H new ATOM 0 HB2 GLU A 36 3.847 -4.899 -7.476 1.00 42.41 H new ATOM 0 HB3 GLU A 36 2.168 -5.338 -7.235 1.00 42.41 H new ATOM 0 HG2 GLU A 36 1.438 -3.059 -7.516 1.00 2.32 H new ATOM 0 HG3 GLU A 36 3.081 -2.453 -7.447 1.00 2.32 H new ATOM 465 N THR A 37 5.304 -3.433 -5.352 1.00 12.20 N ATOM 466 CA THR A 37 6.278 -2.363 -5.201 1.00 50.20 C ATOM 467 C THR A 37 6.289 -1.463 -6.431 1.00 54.45 C ATOM 468 O THR A 37 6.491 -1.935 -7.553 1.00 50.51 O ATOM 469 CB THR A 37 7.694 -2.924 -4.982 1.00 74.34 C ATOM 470 OG1 THR A 37 7.944 -3.999 -5.901 1.00 50.21 O ATOM 471 CG2 THR A 37 7.873 -3.412 -3.556 1.00 0.22 C ATOM 0 H THR A 37 5.709 -4.351 -5.538 1.00 12.20 H new ATOM 0 HA THR A 37 5.984 -1.783 -4.326 1.00 50.20 H new ATOM 0 HB THR A 37 8.409 -2.121 -5.161 1.00 74.34 H new ATOM 0 HG1 THR A 37 7.624 -3.748 -6.793 1.00 50.21 H new ATOM 0 HG21 THR A 37 8.882 -3.803 -3.429 1.00 0.22 H new ATOM 0 HG22 THR A 37 7.716 -2.583 -2.865 1.00 0.22 H new ATOM 0 HG23 THR A 37 7.150 -4.200 -3.348 1.00 0.22 H new ATOM 479 N GLU A 38 6.068 -0.173 -6.217 1.00 62.52 N ATOM 480 CA GLU A 38 6.074 0.793 -7.306 1.00 73.53 C ATOM 481 C GLU A 38 7.495 0.989 -7.815 1.00 33.31 C ATOM 482 O GLU A 38 8.429 1.125 -7.029 1.00 41.12 O ATOM 483 CB GLU A 38 5.487 2.133 -6.852 1.00 13.13 C ATOM 484 CG GLU A 38 4.045 2.039 -6.381 1.00 53.20 C ATOM 485 CD GLU A 38 3.429 3.397 -6.112 1.00 24.31 C ATOM 486 OE1 GLU A 38 3.669 3.962 -5.025 1.00 22.55 O ATOM 487 OE2 GLU A 38 2.697 3.903 -6.993 1.00 63.03 O ATOM 0 H GLU A 38 5.882 0.229 -5.298 1.00 62.52 H new ATOM 0 HA GLU A 38 5.453 0.406 -8.114 1.00 73.53 H new ATOM 0 HB2 GLU A 38 6.099 2.533 -6.043 1.00 13.13 H new ATOM 0 HB3 GLU A 38 5.545 2.843 -7.677 1.00 13.13 H new ATOM 0 HG2 GLU A 38 3.454 1.519 -7.135 1.00 53.20 H new ATOM 0 HG3 GLU A 38 4.002 1.438 -5.472 1.00 53.20 H new ATOM 494 N THR A 39 7.660 0.983 -9.125 1.00 62.15 N ATOM 495 CA THR A 39 8.970 1.163 -9.718 1.00 5.35 C ATOM 496 C THR A 39 8.972 2.371 -10.644 1.00 72.52 C ATOM 497 O THR A 39 8.232 2.413 -11.625 1.00 21.32 O ATOM 498 CB THR A 39 9.404 -0.086 -10.503 1.00 5.24 C ATOM 499 OG1 THR A 39 9.137 -1.263 -9.731 1.00 51.43 O ATOM 500 CG2 THR A 39 10.889 -0.028 -10.833 1.00 41.05 C ATOM 0 H THR A 39 6.903 0.855 -9.797 1.00 62.15 H new ATOM 0 HA THR A 39 9.679 1.326 -8.907 1.00 5.35 H new ATOM 0 HB THR A 39 8.837 -0.118 -11.434 1.00 5.24 H new ATOM 0 HG1 THR A 39 9.414 -2.056 -10.237 1.00 51.43 H new ATOM 0 HG21 THR A 39 11.173 -0.922 -11.388 1.00 41.05 H new ATOM 0 HG22 THR A 39 11.093 0.855 -11.438 1.00 41.05 H new ATOM 0 HG23 THR A 39 11.465 0.024 -9.909 1.00 41.05 H new ATOM 508 N GLY A 40 9.793 3.352 -10.312 1.00 71.04 N ATOM 509 CA GLY A 40 9.881 4.554 -11.109 1.00 62.52 C ATOM 510 C GLY A 40 10.883 5.521 -10.528 1.00 11.44 C ATOM 511 O GLY A 40 11.866 5.103 -9.914 1.00 63.14 O ATOM 0 H GLY A 40 10.406 3.336 -9.497 1.00 71.04 H new ATOM 0 HA2 GLY A 40 10.168 4.297 -12.129 1.00 62.52 H new ATOM 0 HA3 GLY A 40 8.902 5.030 -11.164 1.00 62.52 H new ATOM 515 N GLU A 41 10.634 6.806 -10.704 1.00 62.05 N ATOM 516 CA GLU A 41 11.534 7.825 -10.191 1.00 4.42 C ATOM 517 C GLU A 41 10.874 8.593 -9.052 1.00 4.20 C ATOM 518 O GLU A 41 9.850 9.253 -9.240 1.00 42.20 O ATOM 519 CB GLU A 41 11.953 8.782 -11.307 1.00 61.22 C ATOM 520 CG GLU A 41 12.667 8.088 -12.456 1.00 64.32 C ATOM 521 CD GLU A 41 13.122 9.048 -13.532 1.00 41.41 C ATOM 522 OE1 GLU A 41 12.273 9.501 -14.329 1.00 31.52 O ATOM 523 OE2 GLU A 41 14.327 9.353 -13.593 1.00 44.41 O ATOM 0 H GLU A 41 9.818 7.169 -11.197 1.00 62.05 H new ATOM 0 HA GLU A 41 12.427 7.333 -9.806 1.00 4.42 H new ATOM 0 HB2 GLU A 41 11.069 9.290 -11.692 1.00 61.22 H new ATOM 0 HB3 GLU A 41 12.607 9.549 -10.892 1.00 61.22 H new ATOM 0 HG2 GLU A 41 13.531 7.549 -12.068 1.00 64.32 H new ATOM 0 HG3 GLU A 41 12.001 7.346 -12.896 1.00 64.32 H new ATOM 530 N GLY A 42 11.459 8.482 -7.871 1.00 53.53 N ATOM 531 CA GLY A 42 10.930 9.149 -6.703 1.00 23.40 C ATOM 532 C GLY A 42 11.238 8.367 -5.446 1.00 44.31 C ATOM 533 O GLY A 42 12.007 7.406 -5.489 1.00 15.42 O ATOM 0 H GLY A 42 12.302 7.934 -7.700 1.00 53.53 H new ATOM 0 HA2 GLY A 42 11.356 10.149 -6.627 1.00 23.40 H new ATOM 0 HA3 GLY A 42 9.852 9.269 -6.806 1.00 23.40 H new ATOM 537 N ALA A 43 10.649 8.771 -4.330 1.00 73.10 N ATOM 538 CA ALA A 43 10.860 8.079 -3.066 1.00 21.34 C ATOM 539 C ALA A 43 9.776 7.031 -2.835 1.00 61.13 C ATOM 540 O ALA A 43 9.827 6.271 -1.868 1.00 53.02 O ATOM 541 CB ALA A 43 10.890 9.076 -1.915 1.00 64.20 C ATOM 0 H ALA A 43 10.022 9.573 -4.273 1.00 73.10 H new ATOM 0 HA ALA A 43 11.822 7.569 -3.111 1.00 21.34 H new ATOM 0 HB1 ALA A 43 11.048 8.544 -0.977 1.00 64.20 H new ATOM 0 HB2 ALA A 43 11.701 9.787 -2.071 1.00 64.20 H new ATOM 0 HB3 ALA A 43 9.942 9.612 -1.873 1.00 64.20 H new ATOM 547 N ALA A 44 8.794 7.000 -3.728 1.00 24.31 N ATOM 548 CA ALA A 44 7.675 6.076 -3.606 1.00 34.20 C ATOM 549 C ALA A 44 8.079 4.674 -4.045 1.00 12.33 C ATOM 550 O ALA A 44 8.359 4.437 -5.218 1.00 61.05 O ATOM 551 CB ALA A 44 6.487 6.568 -4.420 1.00 52.32 C ATOM 0 H ALA A 44 8.751 7.607 -4.547 1.00 24.31 H new ATOM 0 HA ALA A 44 7.382 6.032 -2.557 1.00 34.20 H new ATOM 0 HB1 ALA A 44 5.660 5.866 -4.317 1.00 52.32 H new ATOM 0 HB2 ALA A 44 6.178 7.548 -4.057 1.00 52.32 H new ATOM 0 HB3 ALA A 44 6.771 6.643 -5.470 1.00 52.32 H new ATOM 557 N ALA A 45 8.128 3.757 -3.092 1.00 14.44 N ATOM 558 CA ALA A 45 8.509 2.383 -3.379 1.00 0.32 C ATOM 559 C ALA A 45 7.352 1.426 -3.111 1.00 22.21 C ATOM 560 O ALA A 45 7.360 0.281 -3.567 1.00 63.45 O ATOM 561 CB ALA A 45 9.725 1.992 -2.552 1.00 63.43 C ATOM 0 H ALA A 45 7.909 3.939 -2.113 1.00 14.44 H new ATOM 0 HA ALA A 45 8.764 2.313 -4.436 1.00 0.32 H new ATOM 0 HB1 ALA A 45 10.001 0.961 -2.775 1.00 63.43 H new ATOM 0 HB2 ALA A 45 10.558 2.652 -2.795 1.00 63.43 H new ATOM 0 HB3 ALA A 45 9.488 2.083 -1.492 1.00 63.43 H new ATOM 567 N TYR A 46 6.358 1.893 -2.367 1.00 22.32 N ATOM 568 CA TYR A 46 5.215 1.061 -2.022 1.00 62.02 C ATOM 569 C TYR A 46 3.912 1.792 -2.305 1.00 70.43 C ATOM 570 O TYR A 46 3.743 2.947 -1.913 1.00 20.15 O ATOM 571 CB TYR A 46 5.258 0.665 -0.541 1.00 72.22 C ATOM 572 CG TYR A 46 6.491 -0.114 -0.140 1.00 50.40 C ATOM 573 CD1 TYR A 46 6.536 -1.497 -0.269 1.00 42.20 C ATOM 574 CD2 TYR A 46 7.606 0.533 0.379 1.00 71.23 C ATOM 575 CE1 TYR A 46 7.658 -2.212 0.106 1.00 4.42 C ATOM 576 CE2 TYR A 46 8.732 -0.175 0.754 1.00 0.20 C ATOM 577 CZ TYR A 46 8.752 -1.546 0.616 1.00 72.24 C ATOM 578 OH TYR A 46 9.873 -2.255 0.987 1.00 62.24 O ATOM 0 H TYR A 46 6.321 2.841 -1.992 1.00 22.32 H new ATOM 0 HA TYR A 46 5.264 0.162 -2.636 1.00 62.02 H new ATOM 0 HB2 TYR A 46 5.200 1.568 0.066 1.00 72.22 H new ATOM 0 HB3 TYR A 46 4.375 0.069 -0.311 1.00 72.22 H new ATOM 0 HD1 TYR A 46 5.681 -2.022 -0.669 1.00 42.20 H new ATOM 0 HD2 TYR A 46 7.592 1.607 0.491 1.00 71.23 H new ATOM 0 HE1 TYR A 46 7.677 -3.287 0.000 1.00 4.42 H new ATOM 0 HE2 TYR A 46 9.591 0.343 1.153 1.00 0.20 H new ATOM 0 HH TYR A 46 10.554 -1.637 1.326 1.00 62.24 H new ATOM 588 N GLY A 47 2.990 1.113 -2.969 1.00 4.11 N ATOM 589 CA GLY A 47 1.685 1.683 -3.208 1.00 71.01 C ATOM 590 C GLY A 47 0.602 0.870 -2.537 1.00 0.44 C ATOM 591 O GLY A 47 0.352 -0.270 -2.918 1.00 72.45 O ATOM 0 H GLY A 47 3.124 0.175 -3.347 1.00 4.11 H new ATOM 0 HA2 GLY A 47 1.659 2.707 -2.835 1.00 71.01 H new ATOM 0 HA3 GLY A 47 1.497 1.730 -4.281 1.00 71.01 H new ATOM 595 N VAL A 48 -0.037 1.452 -1.536 1.00 22.54 N ATOM 596 CA VAL A 48 -1.045 0.747 -0.763 1.00 41.14 C ATOM 597 C VAL A 48 -2.448 1.123 -1.222 1.00 23.51 C ATOM 598 O VAL A 48 -2.836 2.290 -1.164 1.00 45.00 O ATOM 599 CB VAL A 48 -0.908 1.058 0.740 1.00 34.35 C ATOM 600 CG1 VAL A 48 -1.877 0.221 1.557 1.00 45.21 C ATOM 601 CG2 VAL A 48 0.518 0.832 1.210 1.00 11.42 C ATOM 0 H VAL A 48 0.125 2.414 -1.239 1.00 22.54 H new ATOM 0 HA VAL A 48 -0.887 -0.319 -0.925 1.00 41.14 H new ATOM 0 HB VAL A 48 -1.155 2.109 0.889 1.00 34.35 H new ATOM 0 HG11 VAL A 48 -1.761 0.459 2.614 1.00 45.21 H new ATOM 0 HG12 VAL A 48 -2.899 0.440 1.246 1.00 45.21 H new ATOM 0 HG13 VAL A 48 -1.668 -0.837 1.398 1.00 45.21 H new ATOM 0 HG21 VAL A 48 0.591 1.058 2.274 1.00 11.42 H new ATOM 0 HG22 VAL A 48 0.797 -0.208 1.040 1.00 11.42 H new ATOM 0 HG23 VAL A 48 1.192 1.484 0.654 1.00 11.42 H new ATOM 611 N LEU A 49 -3.201 0.133 -1.676 1.00 41.23 N ATOM 612 CA LEU A 49 -4.578 0.354 -2.092 1.00 23.25 C ATOM 613 C LEU A 49 -5.533 0.064 -0.939 1.00 15.23 C ATOM 614 O LEU A 49 -5.737 -1.087 -0.550 1.00 52.25 O ATOM 615 CB LEU A 49 -4.937 -0.512 -3.310 1.00 61.32 C ATOM 616 CG LEU A 49 -4.581 -1.997 -3.196 1.00 13.34 C ATOM 617 CD1 LEU A 49 -5.606 -2.850 -3.926 1.00 43.40 C ATOM 618 CD2 LEU A 49 -3.194 -2.256 -3.767 1.00 4.41 C ATOM 0 H LEU A 49 -2.882 -0.832 -1.766 1.00 41.23 H new ATOM 0 HA LEU A 49 -4.678 1.400 -2.380 1.00 23.25 H new ATOM 0 HB2 LEU A 49 -6.009 -0.427 -3.490 1.00 61.32 H new ATOM 0 HB3 LEU A 49 -4.433 -0.102 -4.185 1.00 61.32 H new ATOM 0 HG LEU A 49 -4.586 -2.268 -2.140 1.00 13.34 H new ATOM 0 HD11 LEU A 49 -5.336 -3.902 -3.834 1.00 43.40 H new ATOM 0 HD12 LEU A 49 -6.591 -2.689 -3.489 1.00 43.40 H new ATOM 0 HD13 LEU A 49 -5.627 -2.572 -4.980 1.00 43.40 H new ATOM 0 HD21 LEU A 49 -2.956 -3.316 -3.678 1.00 4.41 H new ATOM 0 HD22 LEU A 49 -3.173 -1.966 -4.818 1.00 4.41 H new ATOM 0 HD23 LEU A 49 -2.458 -1.672 -3.215 1.00 4.41 H new ATOM 630 N VAL A 50 -6.104 1.120 -0.383 1.00 40.23 N ATOM 631 CA VAL A 50 -7.043 0.984 0.720 1.00 74.02 C ATOM 632 C VAL A 50 -8.435 1.451 0.303 1.00 11.23 C ATOM 633 O VAL A 50 -8.714 2.651 0.214 1.00 2.50 O ATOM 634 CB VAL A 50 -6.573 1.740 1.983 1.00 5.32 C ATOM 635 CG1 VAL A 50 -5.519 0.933 2.718 1.00 12.10 C ATOM 636 CG2 VAL A 50 -6.023 3.111 1.629 1.00 73.05 C ATOM 0 H VAL A 50 -5.934 2.082 -0.677 1.00 40.23 H new ATOM 0 HA VAL A 50 -7.088 -0.075 0.975 1.00 74.02 H new ATOM 0 HB VAL A 50 -7.437 1.876 2.633 1.00 5.32 H new ATOM 0 HG11 VAL A 50 -5.197 1.478 3.606 1.00 12.10 H new ATOM 0 HG12 VAL A 50 -5.938 -0.029 3.014 1.00 12.10 H new ATOM 0 HG13 VAL A 50 -4.664 0.769 2.063 1.00 12.10 H new ATOM 0 HG21 VAL A 50 -5.700 3.619 2.538 1.00 73.05 H new ATOM 0 HG22 VAL A 50 -5.174 2.999 0.955 1.00 73.05 H new ATOM 0 HG23 VAL A 50 -6.800 3.700 1.140 1.00 73.05 H new ATOM 646 N THR A 51 -9.298 0.487 0.032 1.00 72.44 N ATOM 647 CA THR A 51 -10.633 0.764 -0.466 1.00 35.15 C ATOM 648 C THR A 51 -11.632 0.863 0.683 1.00 64.44 C ATOM 649 O THR A 51 -11.773 -0.068 1.480 1.00 52.40 O ATOM 650 CB THR A 51 -11.086 -0.333 -1.450 1.00 75.32 C ATOM 651 OG1 THR A 51 -10.035 -0.605 -2.391 1.00 73.23 O ATOM 652 CG2 THR A 51 -12.342 0.089 -2.198 1.00 62.30 C ATOM 0 H THR A 51 -9.094 -0.505 0.151 1.00 72.44 H new ATOM 0 HA THR A 51 -10.600 1.720 -0.989 1.00 35.15 H new ATOM 0 HB THR A 51 -11.311 -1.233 -0.878 1.00 75.32 H new ATOM 0 HG1 THR A 51 -10.326 -1.304 -3.013 1.00 73.23 H new ATOM 0 HG21 THR A 51 -12.640 -0.703 -2.885 1.00 62.30 H new ATOM 0 HG22 THR A 51 -13.146 0.272 -1.485 1.00 62.30 H new ATOM 0 HG23 THR A 51 -12.141 1.001 -2.760 1.00 62.30 H new ATOM 660 N ARG A 52 -12.309 2.000 0.773 1.00 13.05 N ATOM 661 CA ARG A 52 -13.325 2.208 1.797 1.00 13.12 C ATOM 662 C ARG A 52 -14.629 1.531 1.395 1.00 44.33 C ATOM 663 O ARG A 52 -14.917 1.393 0.207 1.00 34.02 O ATOM 664 CB ARG A 52 -13.598 3.700 2.015 1.00 2.52 C ATOM 665 CG ARG A 52 -12.639 4.405 2.959 1.00 22.33 C ATOM 666 CD ARG A 52 -11.276 4.650 2.336 1.00 4.53 C ATOM 667 NE ARG A 52 -10.524 5.637 3.105 1.00 31.34 N ATOM 668 CZ ARG A 52 -9.239 5.923 2.923 1.00 5.41 C ATOM 669 NH1 ARG A 52 -8.513 5.241 2.047 1.00 63.11 N ATOM 670 NH2 ARG A 52 -8.681 6.896 3.634 1.00 30.11 N ATOM 0 H ARG A 52 -12.173 2.794 0.148 1.00 13.05 H new ATOM 0 HA ARG A 52 -12.947 1.774 2.722 1.00 13.12 H new ATOM 0 HB2 ARG A 52 -13.566 4.203 1.049 1.00 2.52 H new ATOM 0 HB3 ARG A 52 -14.611 3.814 2.401 1.00 2.52 H new ATOM 0 HG2 ARG A 52 -13.071 5.358 3.264 1.00 22.33 H new ATOM 0 HG3 ARG A 52 -12.519 3.806 3.862 1.00 22.33 H new ATOM 0 HD2 ARG A 52 -10.718 3.715 2.292 1.00 4.53 H new ATOM 0 HD3 ARG A 52 -11.397 4.997 1.310 1.00 4.53 H new ATOM 0 HE ARG A 52 -11.022 6.145 3.836 1.00 31.34 H new ATOM 0 HH11 ARG A 52 -8.940 4.489 1.506 1.00 63.11 H new ATOM 0 HH12 ARG A 52 -7.527 5.468 1.915 1.00 63.11 H new ATOM 0 HH21 ARG A 52 -9.238 7.416 4.312 1.00 30.11 H new ATOM 0 HH22 ARG A 52 -7.695 7.123 3.502 1.00 30.11 H new ATOM 684 N PRO A 53 -15.456 1.139 2.382 1.00 42.10 N ATOM 685 CA PRO A 53 -16.796 0.583 2.131 1.00 0.34 C ATOM 686 C PRO A 53 -17.743 1.641 1.568 1.00 42.51 C ATOM 687 O PRO A 53 -18.928 1.394 1.338 1.00 62.43 O ATOM 688 CB PRO A 53 -17.270 0.125 3.518 1.00 30.53 C ATOM 689 CG PRO A 53 -16.054 0.134 4.382 1.00 44.31 C ATOM 690 CD PRO A 53 -15.155 1.193 3.820 1.00 43.45 C ATOM 0 HA PRO A 53 -16.777 -0.222 1.396 1.00 0.34 H new ATOM 0 HB2 PRO A 53 -18.035 0.794 3.911 1.00 30.53 H new ATOM 0 HB3 PRO A 53 -17.711 -0.871 3.472 1.00 30.53 H new ATOM 0 HG2 PRO A 53 -16.313 0.352 5.418 1.00 44.31 H new ATOM 0 HG3 PRO A 53 -15.563 -0.839 4.374 1.00 44.31 H new ATOM 0 HD2 PRO A 53 -15.371 2.174 4.243 1.00 43.45 H new ATOM 0 HD3 PRO A 53 -14.105 0.983 4.023 1.00 43.45 H new ATOM 698 N ASP A 54 -17.200 2.835 1.372 1.00 4.24 N ATOM 699 CA ASP A 54 -17.922 3.938 0.763 1.00 34.42 C ATOM 700 C ASP A 54 -17.815 3.850 -0.757 1.00 10.33 C ATOM 701 O ASP A 54 -18.543 4.518 -1.490 1.00 44.35 O ATOM 702 CB ASP A 54 -17.345 5.268 1.260 1.00 34.23 C ATOM 703 CG ASP A 54 -18.117 6.473 0.765 1.00 52.22 C ATOM 704 OD1 ASP A 54 -19.179 6.779 1.340 1.00 71.21 O ATOM 705 OD2 ASP A 54 -17.654 7.137 -0.186 1.00 2.51 O ATOM 0 H ASP A 54 -16.241 3.064 1.633 1.00 4.24 H new ATOM 0 HA ASP A 54 -18.974 3.882 1.044 1.00 34.42 H new ATOM 0 HB2 ASP A 54 -17.340 5.270 2.350 1.00 34.23 H new ATOM 0 HB3 ASP A 54 -16.308 5.351 0.936 1.00 34.23 H new ATOM 710 N GLY A 55 -16.899 3.009 -1.226 1.00 4.44 N ATOM 711 CA GLY A 55 -16.716 2.830 -2.651 1.00 64.11 C ATOM 712 C GLY A 55 -15.482 3.532 -3.173 1.00 55.13 C ATOM 713 O GLY A 55 -15.108 3.359 -4.332 1.00 63.23 O ATOM 0 H GLY A 55 -16.280 2.448 -0.641 1.00 4.44 H new ATOM 0 HA2 GLY A 55 -16.645 1.765 -2.873 1.00 64.11 H new ATOM 0 HA3 GLY A 55 -17.593 3.207 -3.176 1.00 64.11 H new ATOM 717 N THR A 56 -14.842 4.316 -2.319 1.00 75.23 N ATOM 718 CA THR A 56 -13.663 5.069 -2.719 1.00 54.44 C ATOM 719 C THR A 56 -12.380 4.281 -2.448 1.00 10.24 C ATOM 720 O THR A 56 -12.149 3.792 -1.336 1.00 51.45 O ATOM 721 CB THR A 56 -13.605 6.449 -2.016 1.00 54.43 C ATOM 722 OG1 THR A 56 -12.372 7.115 -2.316 1.00 43.12 O ATOM 723 CG2 THR A 56 -13.763 6.318 -0.507 1.00 40.33 C ATOM 0 H THR A 56 -15.119 4.447 -1.346 1.00 75.23 H new ATOM 0 HA THR A 56 -13.741 5.238 -3.793 1.00 54.44 H new ATOM 0 HB THR A 56 -14.438 7.041 -2.396 1.00 54.43 H new ATOM 0 HG1 THR A 56 -12.352 7.985 -1.866 1.00 43.12 H new ATOM 0 HG21 THR A 56 -13.717 7.306 -0.049 1.00 40.33 H new ATOM 0 HG22 THR A 56 -14.725 5.857 -0.280 1.00 40.33 H new ATOM 0 HG23 THR A 56 -12.961 5.696 -0.110 1.00 40.33 H new ATOM 731 N ARG A 57 -11.562 4.145 -3.482 1.00 2.22 N ATOM 732 CA ARG A 57 -10.285 3.458 -3.378 1.00 54.23 C ATOM 733 C ARG A 57 -9.157 4.474 -3.444 1.00 42.25 C ATOM 734 O ARG A 57 -9.074 5.262 -4.385 1.00 60.32 O ATOM 735 CB ARG A 57 -10.152 2.419 -4.496 1.00 0.20 C ATOM 736 CG ARG A 57 -8.783 1.761 -4.573 1.00 63.21 C ATOM 737 CD ARG A 57 -8.827 0.469 -5.374 1.00 40.11 C ATOM 738 NE ARG A 57 -9.476 0.633 -6.675 1.00 63.13 N ATOM 739 CZ ARG A 57 -9.746 -0.379 -7.502 1.00 44.43 C ATOM 740 NH1 ARG A 57 -9.470 -1.626 -7.148 1.00 62.51 N ATOM 741 NH2 ARG A 57 -10.312 -0.150 -8.677 1.00 1.31 N ATOM 0 H ARG A 57 -11.765 4.507 -4.414 1.00 2.22 H new ATOM 0 HA ARG A 57 -10.229 2.935 -2.423 1.00 54.23 H new ATOM 0 HB2 ARG A 57 -10.907 1.646 -4.351 1.00 0.20 H new ATOM 0 HB3 ARG A 57 -10.367 2.899 -5.451 1.00 0.20 H new ATOM 0 HG2 ARG A 57 -8.073 2.450 -5.031 1.00 63.21 H new ATOM 0 HG3 ARG A 57 -8.421 1.553 -3.566 1.00 63.21 H new ATOM 0 HD2 ARG A 57 -7.811 0.104 -5.523 1.00 40.11 H new ATOM 0 HD3 ARG A 57 -9.358 -0.291 -4.801 1.00 40.11 H new ATOM 0 HE ARG A 57 -9.737 1.575 -6.967 1.00 63.13 H new ATOM 0 HH11 ARG A 57 -9.049 -1.817 -6.239 1.00 62.51 H new ATOM 0 HH12 ARG A 57 -9.679 -2.395 -7.785 1.00 62.51 H new ATOM 0 HH21 ARG A 57 -10.544 0.804 -8.954 1.00 1.31 H new ATOM 0 HH22 ARG A 57 -10.516 -0.927 -9.305 1.00 1.31 H new ATOM 755 N VAL A 58 -8.302 4.472 -2.437 1.00 63.14 N ATOM 756 CA VAL A 58 -7.244 5.463 -2.339 1.00 35.31 C ATOM 757 C VAL A 58 -5.873 4.793 -2.274 1.00 41.12 C ATOM 758 O VAL A 58 -5.699 3.787 -1.583 1.00 3.53 O ATOM 759 CB VAL A 58 -7.441 6.359 -1.093 1.00 32.24 C ATOM 760 CG1 VAL A 58 -6.426 7.487 -1.072 1.00 31.53 C ATOM 761 CG2 VAL A 58 -8.859 6.917 -1.041 1.00 31.14 C ATOM 0 H VAL A 58 -8.319 3.795 -1.675 1.00 63.14 H new ATOM 0 HA VAL A 58 -7.292 6.084 -3.234 1.00 35.31 H new ATOM 0 HB VAL A 58 -7.285 5.740 -0.209 1.00 32.24 H new ATOM 0 HG11 VAL A 58 -6.585 8.103 -0.187 1.00 31.53 H new ATOM 0 HG12 VAL A 58 -5.419 7.070 -1.048 1.00 31.53 H new ATOM 0 HG13 VAL A 58 -6.544 8.099 -1.966 1.00 31.53 H new ATOM 0 HG21 VAL A 58 -8.971 7.543 -0.156 1.00 31.14 H new ATOM 0 HG22 VAL A 58 -9.048 7.513 -1.934 1.00 31.14 H new ATOM 0 HG23 VAL A 58 -9.572 6.094 -0.996 1.00 31.14 H new ATOM 771 N GLU A 59 -4.914 5.344 -3.010 1.00 53.11 N ATOM 772 CA GLU A 59 -3.544 4.858 -2.978 1.00 12.31 C ATOM 773 C GLU A 59 -2.721 5.632 -1.958 1.00 33.22 C ATOM 774 O GLU A 59 -2.614 6.857 -2.027 1.00 44.24 O ATOM 775 CB GLU A 59 -2.876 4.991 -4.347 1.00 73.23 C ATOM 776 CG GLU A 59 -3.295 3.939 -5.358 1.00 72.54 C ATOM 777 CD GLU A 59 -2.401 3.948 -6.582 1.00 51.02 C ATOM 778 OE1 GLU A 59 -1.169 3.836 -6.421 1.00 15.15 O ATOM 779 OE2 GLU A 59 -2.920 4.087 -7.706 1.00 24.21 O ATOM 0 H GLU A 59 -5.064 6.133 -3.639 1.00 53.11 H new ATOM 0 HA GLU A 59 -3.584 3.805 -2.698 1.00 12.31 H new ATOM 0 HB2 GLU A 59 -3.102 5.977 -4.753 1.00 73.23 H new ATOM 0 HB3 GLU A 59 -1.795 4.940 -4.216 1.00 73.23 H new ATOM 0 HG2 GLU A 59 -3.264 2.954 -4.892 1.00 72.54 H new ATOM 0 HG3 GLU A 59 -4.327 4.116 -5.660 1.00 72.54 H new ATOM 786 N VAL A 60 -2.150 4.917 -1.011 1.00 0.25 N ATOM 787 CA VAL A 60 -1.225 5.514 -0.070 1.00 35.24 C ATOM 788 C VAL A 60 0.192 5.133 -0.471 1.00 24.31 C ATOM 789 O VAL A 60 0.582 3.971 -0.368 1.00 12.13 O ATOM 790 CB VAL A 60 -1.494 5.048 1.374 1.00 2.21 C ATOM 791 CG1 VAL A 60 -0.677 5.865 2.361 1.00 70.34 C ATOM 792 CG2 VAL A 60 -2.977 5.130 1.702 1.00 74.23 C ATOM 0 H VAL A 60 -2.311 3.919 -0.872 1.00 0.25 H new ATOM 0 HA VAL A 60 -1.358 6.596 -0.097 1.00 35.24 H new ATOM 0 HB VAL A 60 -1.188 4.005 1.458 1.00 2.21 H new ATOM 0 HG11 VAL A 60 -0.881 5.521 3.375 1.00 70.34 H new ATOM 0 HG12 VAL A 60 0.384 5.744 2.143 1.00 70.34 H new ATOM 0 HG13 VAL A 60 -0.947 6.917 2.274 1.00 70.34 H new ATOM 0 HG21 VAL A 60 -3.142 4.796 2.726 1.00 74.23 H new ATOM 0 HG22 VAL A 60 -3.316 6.160 1.597 1.00 74.23 H new ATOM 0 HG23 VAL A 60 -3.537 4.492 1.018 1.00 74.23 H new ATOM 802 N HIS A 61 0.943 6.101 -0.963 1.00 20.34 N ATOM 803 CA HIS A 61 2.293 5.838 -1.446 1.00 52.02 C ATOM 804 C HIS A 61 3.295 6.007 -0.323 1.00 35.12 C ATOM 805 O HIS A 61 3.322 7.040 0.352 1.00 63.14 O ATOM 806 CB HIS A 61 2.634 6.747 -2.623 1.00 31.25 C ATOM 807 CG HIS A 61 1.848 6.427 -3.864 1.00 21.21 C ATOM 808 ND1 HIS A 61 1.806 7.246 -4.973 1.00 24.51 N ATOM 809 CD2 HIS A 61 1.066 5.360 -4.161 1.00 30.32 C ATOM 810 CE1 HIS A 61 1.036 6.692 -5.895 1.00 1.53 C ATOM 811 NE2 HIS A 61 0.575 5.552 -5.424 1.00 32.30 N ATOM 0 H HIS A 61 0.646 7.074 -1.040 1.00 20.34 H new ATOM 0 HA HIS A 61 2.341 4.807 -1.796 1.00 52.02 H new ATOM 0 HB2 HIS A 61 2.448 7.783 -2.340 1.00 31.25 H new ATOM 0 HB3 HIS A 61 3.698 6.663 -2.843 1.00 31.25 H new ATOM 0 HD2 HIS A 61 0.867 4.514 -3.519 1.00 30.32 H new ATOM 0 HE1 HIS A 61 0.822 7.105 -6.870 1.00 1.53 H new ATOM 0 HE2 HIS A 61 -0.048 4.915 -5.920 1.00 32.30 H new ATOM 820 N LEU A 62 4.107 4.985 -0.124 1.00 70.03 N ATOM 821 CA LEU A 62 5.002 4.920 1.017 1.00 74.12 C ATOM 822 C LEU A 62 6.464 5.008 0.606 1.00 23.14 C ATOM 823 O LEU A 62 6.827 4.739 -0.542 1.00 12.25 O ATOM 824 CB LEU A 62 4.758 3.622 1.788 1.00 70.20 C ATOM 825 CG LEU A 62 3.804 3.717 2.987 1.00 20.43 C ATOM 826 CD1 LEU A 62 2.747 4.789 2.782 1.00 14.24 C ATOM 827 CD2 LEU A 62 3.133 2.379 3.215 1.00 1.43 C ATOM 0 H LEU A 62 4.165 4.179 -0.746 1.00 70.03 H new ATOM 0 HA LEU A 62 4.789 5.779 1.653 1.00 74.12 H new ATOM 0 HB2 LEU A 62 4.364 2.880 1.094 1.00 70.20 H new ATOM 0 HB3 LEU A 62 5.718 3.248 2.143 1.00 70.20 H new ATOM 0 HG LEU A 62 4.395 3.991 3.861 1.00 20.43 H new ATOM 0 HD11 LEU A 62 2.092 4.825 3.652 1.00 14.24 H new ATOM 0 HD12 LEU A 62 3.231 5.757 2.652 1.00 14.24 H new ATOM 0 HD13 LEU A 62 2.159 4.555 1.894 1.00 14.24 H new ATOM 0 HD21 LEU A 62 2.457 2.451 4.067 1.00 1.43 H new ATOM 0 HD22 LEU A 62 2.568 2.099 2.326 1.00 1.43 H new ATOM 0 HD23 LEU A 62 3.891 1.622 3.416 1.00 1.43 H new ATOM 839 N ASP A 63 7.287 5.372 1.576 1.00 42.33 N ATOM 840 CA ASP A 63 8.726 5.485 1.393 1.00 50.23 C ATOM 841 C ASP A 63 9.397 4.150 1.724 1.00 10.12 C ATOM 842 O ASP A 63 8.749 3.242 2.246 1.00 55.42 O ATOM 843 CB ASP A 63 9.259 6.614 2.296 1.00 30.42 C ATOM 844 CG ASP A 63 10.772 6.673 2.371 1.00 75.54 C ATOM 845 OD1 ASP A 63 11.408 7.148 1.412 1.00 34.53 O ATOM 846 OD2 ASP A 63 11.332 6.217 3.387 1.00 75.01 O ATOM 0 H ASP A 63 6.974 5.599 2.520 1.00 42.33 H new ATOM 0 HA ASP A 63 8.955 5.728 0.355 1.00 50.23 H new ATOM 0 HB2 ASP A 63 8.885 7.569 1.927 1.00 30.42 H new ATOM 0 HB3 ASP A 63 8.859 6.482 3.301 1.00 30.42 H new ATOM 851 N ARG A 64 10.681 4.034 1.406 1.00 34.14 N ATOM 852 CA ARG A 64 11.447 2.812 1.642 1.00 43.14 C ATOM 853 C ARG A 64 11.406 2.412 3.121 1.00 0.10 C ATOM 854 O ARG A 64 11.453 1.227 3.454 1.00 4.15 O ATOM 855 CB ARG A 64 12.902 3.021 1.214 1.00 3.23 C ATOM 856 CG ARG A 64 13.054 3.750 -0.112 1.00 75.02 C ATOM 857 CD ARG A 64 14.070 4.875 0.003 1.00 43.21 C ATOM 858 NE ARG A 64 13.743 5.778 1.108 1.00 52.33 N ATOM 859 CZ ARG A 64 14.559 6.045 2.126 1.00 50.23 C ATOM 860 NH1 ARG A 64 15.805 5.590 2.126 1.00 52.33 N ATOM 861 NH2 ARG A 64 14.129 6.784 3.138 1.00 3.20 N ATOM 0 H ARG A 64 11.223 4.784 0.977 1.00 34.14 H new ATOM 0 HA ARG A 64 10.998 2.012 1.053 1.00 43.14 H new ATOM 0 HB2 ARG A 64 13.421 3.584 1.989 1.00 3.23 H new ATOM 0 HB3 ARG A 64 13.393 2.050 1.142 1.00 3.23 H new ATOM 0 HG2 ARG A 64 13.368 3.048 -0.884 1.00 75.02 H new ATOM 0 HG3 ARG A 64 12.091 4.155 -0.422 1.00 75.02 H new ATOM 0 HD2 ARG A 64 15.064 4.455 0.156 1.00 43.21 H new ATOM 0 HD3 ARG A 64 14.101 5.436 -0.931 1.00 43.21 H new ATOM 0 HE ARG A 64 12.830 6.233 1.097 1.00 52.33 H new ATOM 0 HH11 ARG A 64 16.144 5.032 1.343 1.00 52.33 H new ATOM 0 HH12 ARG A 64 16.424 5.799 2.909 1.00 52.33 H new ATOM 0 HH21 ARG A 64 13.176 7.147 3.136 1.00 3.20 H new ATOM 0 HH22 ARG A 64 14.751 6.990 3.919 1.00 3.20 H new ATOM 875 N ASP A 65 11.320 3.405 4.004 1.00 74.21 N ATOM 876 CA ASP A 65 11.255 3.146 5.442 1.00 3.44 C ATOM 877 C ASP A 65 9.807 3.098 5.928 1.00 13.12 C ATOM 878 O ASP A 65 9.542 3.208 7.123 1.00 14.21 O ATOM 879 CB ASP A 65 12.044 4.199 6.231 1.00 10.01 C ATOM 880 CG ASP A 65 13.547 4.071 6.046 1.00 62.10 C ATOM 881 OD1 ASP A 65 14.098 2.984 6.336 1.00 72.13 O ATOM 882 OD2 ASP A 65 14.187 5.059 5.627 1.00 14.51 O ATOM 0 H ASP A 65 11.294 4.393 3.751 1.00 74.21 H new ATOM 0 HA ASP A 65 11.710 2.172 5.619 1.00 3.44 H new ATOM 0 HB2 ASP A 65 11.728 5.194 5.917 1.00 10.01 H new ATOM 0 HB3 ASP A 65 11.804 4.108 7.290 1.00 10.01 H new ATOM 887 N PHE A 66 8.882 2.932 4.984 1.00 63.42 N ATOM 888 CA PHE A 66 7.456 2.764 5.278 1.00 51.42 C ATOM 889 C PHE A 66 6.839 3.993 5.936 1.00 12.31 C ATOM 890 O PHE A 66 5.996 3.878 6.827 1.00 62.04 O ATOM 891 CB PHE A 66 7.215 1.524 6.139 1.00 64.54 C ATOM 892 CG PHE A 66 6.595 0.397 5.368 1.00 11.20 C ATOM 893 CD1 PHE A 66 7.383 -0.488 4.652 1.00 72.31 C ATOM 894 CD2 PHE A 66 5.221 0.231 5.348 1.00 54.10 C ATOM 895 CE1 PHE A 66 6.811 -1.513 3.926 1.00 34.42 C ATOM 896 CE2 PHE A 66 4.643 -0.794 4.627 1.00 22.14 C ATOM 897 CZ PHE A 66 5.439 -1.667 3.916 1.00 12.44 C ATOM 0 H PHE A 66 9.100 2.910 3.988 1.00 63.42 H new ATOM 0 HA PHE A 66 6.959 2.631 4.317 1.00 51.42 H new ATOM 0 HB2 PHE A 66 8.162 1.191 6.563 1.00 64.54 H new ATOM 0 HB3 PHE A 66 6.567 1.787 6.975 1.00 64.54 H new ATOM 0 HD1 PHE A 66 8.457 -0.375 4.662 1.00 72.31 H new ATOM 0 HD2 PHE A 66 4.593 0.912 5.904 1.00 54.10 H new ATOM 0 HE1 PHE A 66 7.436 -2.194 3.367 1.00 34.42 H new ATOM 0 HE2 PHE A 66 3.570 -0.912 4.620 1.00 22.14 H new ATOM 0 HZ PHE A 66 4.990 -2.471 3.352 1.00 12.44 H new ATOM 907 N ARG A 67 7.245 5.167 5.489 1.00 74.24 N ATOM 908 CA ARG A 67 6.571 6.393 5.879 1.00 1.53 C ATOM 909 C ARG A 67 5.618 6.823 4.779 1.00 20.41 C ATOM 910 O ARG A 67 5.880 6.583 3.602 1.00 34.11 O ATOM 911 CB ARG A 67 7.568 7.513 6.169 1.00 11.44 C ATOM 912 CG ARG A 67 8.020 7.560 7.614 1.00 22.41 C ATOM 913 CD ARG A 67 8.852 8.797 7.885 1.00 34.52 C ATOM 914 NE ARG A 67 8.955 9.088 9.312 1.00 51.32 N ATOM 915 CZ ARG A 67 9.423 10.236 9.799 1.00 60.11 C ATOM 916 NH1 ARG A 67 9.812 11.200 8.972 1.00 45.10 N ATOM 917 NH2 ARG A 67 9.475 10.435 11.109 1.00 44.14 N ATOM 0 H ARG A 67 8.035 5.298 4.858 1.00 74.24 H new ATOM 0 HA ARG A 67 6.014 6.196 6.795 1.00 1.53 H new ATOM 0 HB2 ARG A 67 8.440 7.387 5.528 1.00 11.44 H new ATOM 0 HB3 ARG A 67 7.115 8.469 5.907 1.00 11.44 H new ATOM 0 HG2 ARG A 67 7.150 7.552 8.271 1.00 22.41 H new ATOM 0 HG3 ARG A 67 8.603 6.668 7.845 1.00 22.41 H new ATOM 0 HD2 ARG A 67 9.851 8.660 7.471 1.00 34.52 H new ATOM 0 HD3 ARG A 67 8.409 9.651 7.372 1.00 34.52 H new ATOM 0 HE ARG A 67 8.652 8.372 9.973 1.00 51.32 H new ATOM 0 HH11 ARG A 67 9.752 11.061 7.963 1.00 45.10 H new ATOM 0 HH12 ARG A 67 10.170 12.079 9.346 1.00 45.10 H new ATOM 0 HH21 ARG A 67 9.156 9.707 11.748 1.00 44.14 H new ATOM 0 HH22 ARG A 67 9.834 11.316 11.477 1.00 44.14 H new ATOM 931 N VAL A 68 4.513 7.444 5.158 1.00 72.24 N ATOM 932 CA VAL A 68 3.540 7.906 4.181 1.00 14.03 C ATOM 933 C VAL A 68 4.055 9.145 3.457 1.00 72.01 C ATOM 934 O VAL A 68 4.359 10.168 4.074 1.00 75.24 O ATOM 935 CB VAL A 68 2.161 8.189 4.828 1.00 2.40 C ATOM 936 CG1 VAL A 68 2.286 9.156 5.993 1.00 72.40 C ATOM 937 CG2 VAL A 68 1.175 8.718 3.795 1.00 63.21 C ATOM 0 H VAL A 68 4.268 7.639 6.129 1.00 72.24 H new ATOM 0 HA VAL A 68 3.402 7.105 3.455 1.00 14.03 H new ATOM 0 HB VAL A 68 1.778 7.245 5.216 1.00 2.40 H new ATOM 0 HG11 VAL A 68 1.301 9.334 6.425 1.00 72.40 H new ATOM 0 HG12 VAL A 68 2.943 8.730 6.751 1.00 72.40 H new ATOM 0 HG13 VAL A 68 2.703 10.099 5.640 1.00 72.40 H new ATOM 0 HG21 VAL A 68 0.214 8.909 4.273 1.00 63.21 H new ATOM 0 HG22 VAL A 68 1.558 9.645 3.367 1.00 63.21 H new ATOM 0 HG23 VAL A 68 1.046 7.980 3.004 1.00 63.21 H new ATOM 947 N LEU A 69 4.187 9.034 2.147 1.00 3.33 N ATOM 948 CA LEU A 69 4.646 10.146 1.339 1.00 35.14 C ATOM 949 C LEU A 69 3.470 10.993 0.891 1.00 31.34 C ATOM 950 O LEU A 69 3.494 12.216 1.016 1.00 22.42 O ATOM 951 CB LEU A 69 5.423 9.643 0.126 1.00 22.24 C ATOM 952 CG LEU A 69 6.698 8.865 0.449 1.00 72.13 C ATOM 953 CD1 LEU A 69 7.368 8.406 -0.829 1.00 30.13 C ATOM 954 CD2 LEU A 69 7.650 9.717 1.276 1.00 65.23 C ATOM 0 H LEU A 69 3.982 8.184 1.621 1.00 3.33 H new ATOM 0 HA LEU A 69 5.311 10.760 1.947 1.00 35.14 H new ATOM 0 HB2 LEU A 69 4.767 9.005 -0.467 1.00 22.24 H new ATOM 0 HB3 LEU A 69 5.686 10.498 -0.498 1.00 22.24 H new ATOM 0 HG LEU A 69 6.430 7.987 1.036 1.00 72.13 H new ATOM 0 HD11 LEU A 69 8.275 7.853 -0.586 1.00 30.13 H new ATOM 0 HD12 LEU A 69 6.688 7.761 -1.385 1.00 30.13 H new ATOM 0 HD13 LEU A 69 7.624 9.273 -1.437 1.00 30.13 H new ATOM 0 HD21 LEU A 69 8.552 9.146 1.496 1.00 65.23 H new ATOM 0 HD22 LEU A 69 7.916 10.613 0.716 1.00 65.23 H new ATOM 0 HD23 LEU A 69 7.165 10.003 2.209 1.00 65.23 H new ATOM 966 N ASP A 70 2.435 10.335 0.388 1.00 31.44 N ATOM 967 CA ASP A 70 1.257 11.041 -0.098 1.00 31.24 C ATOM 968 C ASP A 70 0.089 10.079 -0.262 1.00 25.33 C ATOM 969 O ASP A 70 0.283 8.870 -0.416 1.00 75.33 O ATOM 970 CB ASP A 70 1.558 11.742 -1.427 1.00 75.04 C ATOM 971 CG ASP A 70 0.385 12.558 -1.932 1.00 52.34 C ATOM 972 OD1 ASP A 70 0.049 13.579 -1.298 1.00 64.13 O ATOM 973 OD2 ASP A 70 -0.201 12.180 -2.963 1.00 61.33 O ATOM 0 H ASP A 70 2.386 9.319 0.306 1.00 31.44 H new ATOM 0 HA ASP A 70 0.984 11.797 0.638 1.00 31.24 H new ATOM 0 HB2 ASP A 70 2.423 12.394 -1.303 1.00 75.04 H new ATOM 0 HB3 ASP A 70 1.826 10.996 -2.175 1.00 75.04 H new ATOM 978 N THR A 71 -1.115 10.622 -0.221 1.00 20.32 N ATOM 979 CA THR A 71 -2.322 9.830 -0.340 1.00 24.14 C ATOM 980 C THR A 71 -3.181 10.356 -1.492 1.00 61.32 C ATOM 981 O THR A 71 -3.619 11.509 -1.474 1.00 51.00 O ATOM 982 CB THR A 71 -3.117 9.880 0.976 1.00 71.52 C ATOM 983 OG1 THR A 71 -2.228 9.677 2.086 1.00 35.42 O ATOM 984 CG2 THR A 71 -4.194 8.814 1.000 1.00 24.53 C ATOM 0 H THR A 71 -1.281 11.622 -0.105 1.00 20.32 H new ATOM 0 HA THR A 71 -2.048 8.796 -0.547 1.00 24.14 H new ATOM 0 HB THR A 71 -3.591 10.859 1.051 1.00 71.52 H new ATOM 0 HG1 THR A 71 -2.737 9.711 2.923 1.00 35.42 H new ATOM 0 HG21 THR A 71 -4.741 8.871 1.941 1.00 24.53 H new ATOM 0 HG22 THR A 71 -4.882 8.973 0.170 1.00 24.53 H new ATOM 0 HG23 THR A 71 -3.734 7.830 0.907 1.00 24.53 H new ATOM 992 N GLU A 72 -3.406 9.520 -2.497 1.00 12.02 N ATOM 993 CA GLU A 72 -4.146 9.933 -3.686 1.00 62.40 C ATOM 994 C GLU A 72 -5.190 8.888 -4.082 1.00 45.21 C ATOM 995 O GLU A 72 -4.862 7.727 -4.313 1.00 12.40 O ATOM 996 CB GLU A 72 -3.180 10.188 -4.853 1.00 53.41 C ATOM 997 CG GLU A 72 -2.209 9.043 -5.117 1.00 54.04 C ATOM 998 CD GLU A 72 -1.307 9.299 -6.308 1.00 42.11 C ATOM 999 OE1 GLU A 72 -0.254 9.947 -6.137 1.00 53.14 O ATOM 1000 OE2 GLU A 72 -1.646 8.848 -7.422 1.00 71.34 O ATOM 0 H GLU A 72 -3.087 8.551 -2.514 1.00 12.02 H new ATOM 0 HA GLU A 72 -4.670 10.859 -3.450 1.00 62.40 H new ATOM 0 HB2 GLU A 72 -3.760 10.374 -5.757 1.00 53.41 H new ATOM 0 HB3 GLU A 72 -2.610 11.094 -4.648 1.00 53.41 H new ATOM 0 HG2 GLU A 72 -1.595 8.882 -4.231 1.00 54.04 H new ATOM 0 HG3 GLU A 72 -2.773 8.126 -5.285 1.00 54.04 H new ATOM 1007 N PRO A 73 -6.472 9.283 -4.137 1.00 42.32 N ATOM 1008 CA PRO A 73 -7.556 8.402 -4.590 1.00 14.41 C ATOM 1009 C PRO A 73 -7.347 7.965 -6.036 1.00 11.35 C ATOM 1010 O PRO A 73 -7.280 8.800 -6.940 1.00 14.34 O ATOM 1011 CB PRO A 73 -8.813 9.271 -4.469 1.00 0.15 C ATOM 1012 CG PRO A 73 -8.436 10.369 -3.534 1.00 33.40 C ATOM 1013 CD PRO A 73 -6.970 10.614 -3.755 1.00 73.03 C ATOM 0 HA PRO A 73 -7.614 7.484 -4.005 1.00 14.41 H new ATOM 0 HB2 PRO A 73 -9.115 9.665 -5.439 1.00 0.15 H new ATOM 0 HB3 PRO A 73 -9.655 8.696 -4.083 1.00 0.15 H new ATOM 0 HG2 PRO A 73 -9.017 11.269 -3.735 1.00 33.40 H new ATOM 0 HG3 PRO A 73 -8.633 10.086 -2.500 1.00 33.40 H new ATOM 0 HD2 PRO A 73 -6.797 11.351 -4.539 1.00 73.03 H new ATOM 0 HD3 PRO A 73 -6.482 10.986 -2.854 1.00 73.03 H new ATOM 1021 N ALA A 74 -7.241 6.664 -6.257 1.00 62.05 N ATOM 1022 CA ALA A 74 -6.908 6.148 -7.575 1.00 52.54 C ATOM 1023 C ALA A 74 -7.652 4.859 -7.876 1.00 15.21 C ATOM 1024 O ALA A 74 -8.198 4.217 -6.977 1.00 35.02 O ATOM 1025 CB ALA A 74 -5.412 5.921 -7.678 1.00 21.45 C ATOM 0 H ALA A 74 -7.380 5.949 -5.543 1.00 62.05 H new ATOM 0 HA ALA A 74 -7.216 6.889 -8.312 1.00 52.54 H new ATOM 0 HB1 ALA A 74 -5.170 5.534 -8.668 1.00 21.45 H new ATOM 0 HB2 ALA A 74 -4.889 6.864 -7.519 1.00 21.45 H new ATOM 0 HB3 ALA A 74 -5.100 5.201 -6.921 1.00 21.45 H new ATOM 1031 N ASP A 75 -7.662 4.479 -9.143 1.00 44.40 N ATOM 1032 CA ASP A 75 -8.291 3.243 -9.562 1.00 54.41 C ATOM 1033 C ASP A 75 -7.253 2.302 -10.144 1.00 12.41 C ATOM 1034 O ASP A 75 -6.535 2.660 -11.075 1.00 41.34 O ATOM 1035 CB ASP A 75 -9.380 3.509 -10.598 1.00 32.21 C ATOM 1036 CG ASP A 75 -10.112 2.241 -10.979 1.00 32.42 C ATOM 1037 OD1 ASP A 75 -11.082 1.886 -10.278 1.00 43.14 O ATOM 1038 OD2 ASP A 75 -9.707 1.583 -11.955 1.00 3.25 O ATOM 0 H ASP A 75 -7.238 5.014 -9.901 1.00 44.40 H new ATOM 0 HA ASP A 75 -8.749 2.782 -8.687 1.00 54.41 H new ATOM 0 HB2 ASP A 75 -10.091 4.234 -10.201 1.00 32.21 H new ATOM 0 HB3 ASP A 75 -8.935 3.954 -11.488 1.00 32.21 H new