USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 310 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 GLY N :NH3+ -116:sc= 0.0852 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.361 X(o=-0.36,f=-0.32) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.216 X(o=-0.22,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -166:sc=-0.00263 (180deg=-0.0931) USER MOD Single : A 23 MET CE :methyl 168:sc=-0.00396 (180deg=-0.209) USER MOD Single : A 31 THR OG1 : rot -100:sc= 0.302 USER MOD Single : A 36 THR OG1 : rot -11:sc= -0.545 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 158:sc= -0.0612 (180deg=-0.418) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.542 14.140 -6.183 1.00 64.03 N ATOM 2 CA GLY A 1 -13.485 15.123 -6.346 1.00 72.53 C ATOM 3 C GLY A 1 -12.632 14.859 -7.571 1.00 31.32 C ATOM 4 O GLY A 1 -12.721 13.793 -8.180 1.00 64.52 O ATOM 0 H1 GLY A 1 -15.467 14.607 -6.272 1.00 64.03 H new ATOM 0 H2 GLY A 1 -14.451 13.408 -6.916 1.00 64.03 H new ATOM 0 H3 GLY A 1 -14.465 13.700 -5.244 1.00 64.03 H new ATOM 0 HA2 GLY A 1 -13.926 16.117 -6.421 1.00 72.53 H new ATOM 0 HA3 GLY A 1 -12.852 15.122 -5.459 1.00 72.53 H new ATOM 8 N SER A 2 -11.806 15.834 -7.935 1.00 43.01 N ATOM 9 CA SER A 2 -10.937 15.705 -9.099 1.00 44.11 C ATOM 10 C SER A 2 -10.049 14.470 -8.979 1.00 50.23 C ATOM 11 O SER A 2 -9.637 14.094 -7.882 1.00 75.52 O ATOM 12 CB SER A 2 -10.071 16.956 -9.257 1.00 10.41 C ATOM 13 OG SER A 2 -10.823 18.031 -9.793 1.00 0.41 O ATOM 0 H SER A 2 -11.720 16.722 -7.441 1.00 43.01 H new ATOM 0 HA SER A 2 -11.567 15.594 -9.982 1.00 44.11 H new ATOM 0 HB2 SER A 2 -9.660 17.242 -8.289 1.00 10.41 H new ATOM 0 HB3 SER A 2 -9.226 16.737 -9.910 1.00 10.41 H new ATOM 0 HG SER A 2 -10.248 18.820 -9.883 1.00 0.41 H new ATOM 18 N GLN A 3 -9.757 13.845 -10.116 1.00 2.23 N ATOM 19 CA GLN A 3 -8.918 12.653 -10.139 1.00 15.32 C ATOM 20 C GLN A 3 -8.582 12.252 -11.571 1.00 12.12 C ATOM 21 O GLN A 3 -8.870 11.134 -11.998 1.00 22.43 O ATOM 22 CB GLN A 3 -9.619 11.497 -9.424 1.00 22.33 C ATOM 23 CG GLN A 3 -8.693 10.341 -9.084 1.00 12.13 C ATOM 24 CD GLN A 3 -7.471 10.782 -8.303 1.00 42.34 C ATOM 25 OE1 GLN A 3 -6.336 10.584 -8.739 1.00 33.42 O ATOM 26 NE2 GLN A 3 -7.696 11.386 -7.142 1.00 72.12 N ATOM 0 H GLN A 3 -10.089 14.145 -11.033 1.00 2.23 H new ATOM 0 HA GLN A 3 -7.989 12.883 -9.618 1.00 15.32 H new ATOM 0 HB2 GLN A 3 -10.073 11.870 -8.506 1.00 22.33 H new ATOM 0 HB3 GLN A 3 -10.429 11.129 -10.053 1.00 22.33 H new ATOM 0 HG2 GLN A 3 -9.242 9.599 -8.504 1.00 12.13 H new ATOM 0 HG3 GLN A 3 -8.374 9.853 -10.005 1.00 12.13 H new ATOM 0 HE21 GLN A 3 -8.653 11.530 -6.819 1.00 72.12 H new ATOM 0 HE22 GLN A 3 -6.912 11.706 -6.573 1.00 72.12 H new ATOM 33 N LYS A 4 -7.972 13.172 -12.310 1.00 52.04 N ATOM 34 CA LYS A 4 -7.595 12.914 -13.695 1.00 11.42 C ATOM 35 C LYS A 4 -6.166 13.375 -13.965 1.00 64.42 C ATOM 36 O LYS A 4 -5.358 12.632 -14.524 1.00 14.41 O ATOM 37 CB LYS A 4 -8.559 13.624 -14.648 1.00 1.32 C ATOM 38 CG LYS A 4 -9.948 13.012 -14.675 1.00 74.22 C ATOM 39 CD LYS A 4 -10.699 13.388 -15.942 1.00 63.32 C ATOM 40 CE LYS A 4 -12.203 13.392 -15.717 1.00 73.23 C ATOM 41 NZ LYS A 4 -12.956 13.444 -17.001 1.00 41.41 N ATOM 0 H LYS A 4 -7.728 14.103 -11.973 1.00 52.04 H new ATOM 0 HA LYS A 4 -7.650 11.839 -13.866 1.00 11.42 H new ATOM 0 HB2 LYS A 4 -8.638 14.672 -14.357 1.00 1.32 H new ATOM 0 HB3 LYS A 4 -8.142 13.603 -15.655 1.00 1.32 H new ATOM 0 HG2 LYS A 4 -9.870 11.927 -14.606 1.00 74.22 H new ATOM 0 HG3 LYS A 4 -10.511 13.347 -13.804 1.00 74.22 H new ATOM 0 HD2 LYS A 4 -10.378 14.374 -16.278 1.00 63.32 H new ATOM 0 HD3 LYS A 4 -10.451 12.684 -16.736 1.00 63.32 H new ATOM 0 HE2 LYS A 4 -12.490 12.498 -15.164 1.00 73.23 H new ATOM 0 HE3 LYS A 4 -12.476 14.249 -15.101 1.00 73.23 H new ATOM 0 HZ1 LYS A 4 -13.977 13.445 -16.805 1.00 41.41 H new ATOM 0 HZ2 LYS A 4 -12.702 14.310 -17.518 1.00 41.41 H new ATOM 0 HZ3 LYS A 4 -12.715 12.613 -17.578 1.00 41.41 H new ATOM 51 N LEU A 5 -5.859 14.603 -13.563 1.00 21.42 N ATOM 52 CA LEU A 5 -4.526 15.163 -13.759 1.00 1.02 C ATOM 53 C LEU A 5 -3.536 14.575 -12.759 1.00 1.04 C ATOM 54 O LEU A 5 -2.370 14.349 -13.083 1.00 3.51 O ATOM 55 CB LEU A 5 -4.565 16.686 -13.622 1.00 22.43 C ATOM 56 CG LEU A 5 -3.511 17.459 -14.414 1.00 73.35 C ATOM 57 CD1 LEU A 5 -3.787 17.360 -15.906 1.00 2.44 C ATOM 58 CD2 LEU A 5 -3.472 18.914 -13.972 1.00 20.44 C ATOM 0 H LEU A 5 -6.515 15.231 -13.099 1.00 21.42 H new ATOM 0 HA LEU A 5 -4.195 14.904 -14.765 1.00 1.02 H new ATOM 0 HB2 LEU A 5 -5.550 17.033 -13.932 1.00 22.43 H new ATOM 0 HB3 LEU A 5 -4.455 16.939 -12.567 1.00 22.43 H new ATOM 0 HG LEU A 5 -2.536 17.014 -14.215 1.00 73.35 H new ATOM 0 HD11 LEU A 5 -3.027 17.916 -16.454 1.00 2.44 H new ATOM 0 HD12 LEU A 5 -3.763 16.314 -16.212 1.00 2.44 H new ATOM 0 HD13 LEU A 5 -4.770 17.779 -16.123 1.00 2.44 H new ATOM 0 HD21 LEU A 5 -2.716 19.449 -14.547 1.00 20.44 H new ATOM 0 HD22 LEU A 5 -4.447 19.372 -14.141 1.00 20.44 H new ATOM 0 HD23 LEU A 5 -3.225 18.966 -12.912 1.00 20.44 H new ATOM 69 N VAL A 6 -4.009 14.328 -11.540 1.00 55.44 N ATOM 70 CA VAL A 6 -3.167 13.763 -10.494 1.00 44.14 C ATOM 71 C VAL A 6 -2.464 12.498 -10.976 1.00 21.12 C ATOM 72 O VAL A 6 -1.273 12.307 -10.732 1.00 53.34 O ATOM 73 CB VAL A 6 -3.986 13.434 -9.232 1.00 23.21 C ATOM 74 CG1 VAL A 6 -3.081 12.897 -8.133 1.00 24.32 C ATOM 75 CG2 VAL A 6 -4.746 14.662 -8.755 1.00 30.22 C ATOM 0 H VAL A 6 -4.971 14.511 -11.254 1.00 55.44 H new ATOM 0 HA VAL A 6 -2.420 14.517 -10.247 1.00 44.14 H new ATOM 0 HB VAL A 6 -4.712 12.660 -9.483 1.00 23.21 H new ATOM 0 HG11 VAL A 6 -3.677 12.670 -7.249 1.00 24.32 H new ATOM 0 HG12 VAL A 6 -2.586 11.990 -8.480 1.00 24.32 H new ATOM 0 HG13 VAL A 6 -2.330 13.646 -7.882 1.00 24.32 H new ATOM 0 HG21 VAL A 6 -5.319 14.411 -7.862 1.00 30.22 H new ATOM 0 HG22 VAL A 6 -4.040 15.459 -8.521 1.00 30.22 H new ATOM 0 HG23 VAL A 6 -5.424 14.997 -9.539 1.00 30.22 H new ATOM 85 N PHE A 7 -3.211 11.638 -11.660 1.00 63.21 N ATOM 86 CA PHE A 7 -2.660 10.391 -12.176 1.00 60.33 C ATOM 87 C PHE A 7 -1.399 10.650 -12.995 1.00 62.41 C ATOM 88 O PHE A 7 -0.309 10.206 -12.633 1.00 4.52 O ATOM 89 CB PHE A 7 -3.700 9.666 -13.034 1.00 43.05 C ATOM 90 CG PHE A 7 -4.587 8.742 -12.249 1.00 52.44 C ATOM 91 CD1 PHE A 7 -4.074 7.591 -11.673 1.00 4.12 C ATOM 92 CD2 PHE A 7 -5.933 9.024 -12.089 1.00 14.52 C ATOM 93 CE1 PHE A 7 -4.887 6.740 -10.951 1.00 31.33 C ATOM 94 CE2 PHE A 7 -6.752 8.177 -11.367 1.00 74.41 C ATOM 95 CZ PHE A 7 -6.229 7.032 -10.798 1.00 64.11 C ATOM 0 H PHE A 7 -4.199 11.782 -11.870 1.00 63.21 H new ATOM 0 HA PHE A 7 -2.396 9.761 -11.327 1.00 60.33 H new ATOM 0 HB2 PHE A 7 -4.319 10.405 -13.543 1.00 43.05 H new ATOM 0 HB3 PHE A 7 -3.187 9.094 -13.807 1.00 43.05 H new ATOM 0 HD1 PHE A 7 -3.026 7.357 -11.790 1.00 4.12 H new ATOM 0 HD2 PHE A 7 -6.348 9.917 -12.534 1.00 14.52 H new ATOM 0 HE1 PHE A 7 -4.474 5.847 -10.506 1.00 31.33 H new ATOM 0 HE2 PHE A 7 -7.800 8.410 -11.248 1.00 74.41 H new ATOM 0 HZ PHE A 7 -6.867 6.367 -10.235 1.00 64.11 H new ATOM 104 N PHE A 8 -1.556 11.370 -14.100 1.00 12.44 N ATOM 105 CA PHE A 8 -0.432 11.688 -14.972 1.00 5.50 C ATOM 106 C PHE A 8 0.624 12.498 -14.225 1.00 10.45 C ATOM 107 O PHE A 8 1.812 12.427 -14.535 1.00 50.23 O ATOM 108 CB PHE A 8 -0.914 12.465 -16.199 1.00 23.21 C ATOM 109 CG PHE A 8 -1.780 11.654 -17.120 1.00 63.22 C ATOM 110 CD1 PHE A 8 -1.350 10.425 -17.592 1.00 64.12 C ATOM 111 CD2 PHE A 8 -3.023 12.122 -17.514 1.00 62.12 C ATOM 112 CE1 PHE A 8 -2.144 9.675 -18.439 1.00 50.25 C ATOM 113 CE2 PHE A 8 -3.822 11.376 -18.361 1.00 44.30 C ATOM 114 CZ PHE A 8 -3.381 10.153 -18.825 1.00 75.11 C ATOM 0 H PHE A 8 -2.452 11.745 -14.413 1.00 12.44 H new ATOM 0 HA PHE A 8 0.018 10.751 -15.299 1.00 5.50 H new ATOM 0 HB2 PHE A 8 -1.471 13.342 -15.868 1.00 23.21 H new ATOM 0 HB3 PHE A 8 -0.048 12.827 -16.753 1.00 23.21 H new ATOM 0 HD1 PHE A 8 -0.383 10.048 -17.295 1.00 64.12 H new ATOM 0 HD2 PHE A 8 -3.372 13.079 -17.156 1.00 62.12 H new ATOM 0 HE1 PHE A 8 -1.798 8.717 -18.798 1.00 50.25 H new ATOM 0 HE2 PHE A 8 -4.790 11.750 -18.659 1.00 44.30 H new ATOM 0 HZ PHE A 8 -4.002 9.571 -19.489 1.00 75.11 H new ATOM 123 N ALA A 9 0.179 13.270 -13.238 1.00 1.30 N ATOM 124 CA ALA A 9 1.084 14.094 -12.445 1.00 72.01 C ATOM 125 C ALA A 9 2.118 13.235 -11.724 1.00 50.31 C ATOM 126 O ALA A 9 3.316 13.507 -11.788 1.00 2.54 O ATOM 127 CB ALA A 9 0.298 14.929 -11.445 1.00 64.51 C ATOM 0 H ALA A 9 -0.802 13.342 -12.969 1.00 1.30 H new ATOM 0 HA ALA A 9 1.615 14.763 -13.122 1.00 72.01 H new ATOM 0 HB1 ALA A 9 0.986 15.539 -10.860 1.00 64.51 H new ATOM 0 HB2 ALA A 9 -0.397 15.577 -11.979 1.00 64.51 H new ATOM 0 HB3 ALA A 9 -0.259 14.270 -10.779 1.00 64.51 H new ATOM 133 N GLU A 10 1.645 12.199 -11.039 1.00 44.34 N ATOM 134 CA GLU A 10 2.531 11.302 -10.305 1.00 31.04 C ATOM 135 C GLU A 10 3.167 10.279 -11.241 1.00 50.53 C ATOM 136 O GLU A 10 4.260 9.777 -10.978 1.00 51.44 O ATOM 137 CB GLU A 10 1.760 10.585 -9.195 1.00 73.42 C ATOM 138 CG GLU A 10 1.572 11.424 -7.942 1.00 70.13 C ATOM 139 CD GLU A 10 0.556 10.828 -6.987 1.00 42.43 C ATOM 140 OE1 GLU A 10 0.855 9.779 -6.380 1.00 4.14 O ATOM 141 OE2 GLU A 10 -0.539 11.413 -6.848 1.00 20.14 O ATOM 0 H GLU A 10 0.655 11.960 -10.977 1.00 44.34 H new ATOM 0 HA GLU A 10 3.324 11.901 -9.858 1.00 31.04 H new ATOM 0 HB2 GLU A 10 0.782 10.292 -9.575 1.00 73.42 H new ATOM 0 HB3 GLU A 10 2.288 9.668 -8.932 1.00 73.42 H new ATOM 0 HG2 GLU A 10 2.529 11.526 -7.431 1.00 70.13 H new ATOM 0 HG3 GLU A 10 1.254 12.427 -8.226 1.00 70.13 H new ATOM 146 N ASP A 11 2.475 9.975 -12.334 1.00 24.33 N ATOM 147 CA ASP A 11 2.971 9.012 -13.310 1.00 63.33 C ATOM 148 C ASP A 11 4.186 9.564 -14.048 1.00 41.01 C ATOM 149 O ASP A 11 5.108 8.823 -14.390 1.00 13.52 O ATOM 150 CB ASP A 11 1.870 8.653 -14.309 1.00 5.10 C ATOM 151 CG ASP A 11 2.342 7.670 -15.362 1.00 74.23 C ATOM 152 OD1 ASP A 11 2.224 6.449 -15.127 1.00 71.34 O ATOM 153 OD2 ASP A 11 2.829 8.121 -16.420 1.00 64.14 O ATOM 0 H ASP A 11 1.569 10.382 -12.566 1.00 24.33 H new ATOM 0 HA ASP A 11 3.272 8.111 -12.775 1.00 63.33 H new ATOM 0 HB2 ASP A 11 1.022 8.227 -13.773 1.00 5.10 H new ATOM 0 HB3 ASP A 11 1.516 9.561 -14.797 1.00 5.10 H new ATOM 157 N VAL A 12 4.180 10.871 -14.293 1.00 33.44 N ATOM 158 CA VAL A 12 5.281 11.523 -14.991 1.00 42.22 C ATOM 159 C VAL A 12 6.002 12.511 -14.080 1.00 70.30 C ATOM 160 O VAL A 12 6.403 13.590 -14.512 1.00 10.14 O ATOM 161 CB VAL A 12 4.788 12.265 -16.247 1.00 0.43 C ATOM 162 CG1 VAL A 12 5.955 12.595 -17.166 1.00 21.52 C ATOM 163 CG2 VAL A 12 3.739 11.440 -16.977 1.00 42.14 C ATOM 0 H VAL A 12 3.424 11.499 -14.018 1.00 33.44 H new ATOM 0 HA VAL A 12 5.975 10.738 -15.291 1.00 42.22 H new ATOM 0 HB VAL A 12 4.327 13.202 -15.936 1.00 0.43 H new ATOM 0 HG11 VAL A 12 5.587 13.119 -18.048 1.00 21.52 H new ATOM 0 HG12 VAL A 12 6.666 13.230 -16.637 1.00 21.52 H new ATOM 0 HG13 VAL A 12 6.449 11.673 -17.472 1.00 21.52 H new ATOM 0 HG21 VAL A 12 3.402 11.980 -17.862 1.00 42.14 H new ATOM 0 HG22 VAL A 12 4.171 10.485 -17.277 1.00 42.14 H new ATOM 0 HG23 VAL A 12 2.891 11.262 -16.316 1.00 42.14 H new ATOM 173 N GLY A 13 6.163 12.132 -12.815 1.00 40.53 N ATOM 174 CA GLY A 13 6.835 12.995 -11.863 1.00 44.02 C ATOM 175 C GLY A 13 8.302 12.647 -11.699 1.00 53.32 C ATOM 176 O GLY A 13 8.797 11.708 -12.322 1.00 51.45 O ATOM 0 H GLY A 13 5.840 11.243 -12.434 1.00 40.53 H new ATOM 0 HA2 GLY A 13 6.745 14.031 -12.190 1.00 44.02 H new ATOM 0 HA3 GLY A 13 6.337 12.921 -10.896 1.00 44.02 H new ATOM 180 N SER A 14 8.999 13.405 -10.860 1.00 3.32 N ATOM 181 CA SER A 14 10.419 13.176 -10.620 1.00 74.31 C ATOM 182 C SER A 14 10.670 11.737 -10.180 1.00 33.25 C ATOM 183 O SER A 14 11.174 10.919 -10.948 1.00 3.43 O ATOM 184 CB SER A 14 10.942 14.145 -9.557 1.00 53.53 C ATOM 185 OG SER A 14 11.125 15.443 -10.097 1.00 61.45 O ATOM 0 H SER A 14 8.603 14.184 -10.334 1.00 3.32 H new ATOM 0 HA SER A 14 10.953 13.351 -11.554 1.00 74.31 H new ATOM 0 HB2 SER A 14 10.240 14.190 -8.724 1.00 53.53 H new ATOM 0 HB3 SER A 14 11.887 13.777 -9.158 1.00 53.53 H new ATOM 0 HG SER A 14 11.458 16.044 -9.398 1.00 61.45 H new ATOM 190 N ASN A 15 10.311 11.435 -8.936 1.00 43.12 N ATOM 191 CA ASN A 15 10.498 10.095 -8.391 1.00 22.33 C ATOM 192 C ASN A 15 9.631 9.885 -7.152 1.00 51.43 C ATOM 193 O ASN A 15 9.971 9.097 -6.269 1.00 15.33 O ATOM 194 CB ASN A 15 11.970 9.863 -8.043 1.00 21.42 C ATOM 195 CG ASN A 15 12.640 11.112 -7.503 1.00 33.12 C ATOM 196 OD1 ASN A 15 12.517 11.435 -6.322 1.00 20.24 O ATOM 197 ND2 ASN A 15 13.353 11.821 -8.370 1.00 11.22 N ATOM 0 H ASN A 15 9.889 12.099 -8.287 1.00 43.12 H new ATOM 0 HA ASN A 15 10.194 9.376 -9.151 1.00 22.33 H new ATOM 0 HB2 ASN A 15 12.044 9.065 -7.304 1.00 21.42 H new ATOM 0 HB3 ASN A 15 12.502 9.524 -8.932 1.00 21.42 H new ATOM 0 HD21 ASN A 15 13.827 12.672 -8.066 1.00 11.22 H new ATOM 0 HD22 ASN A 15 13.427 11.515 -9.340 1.00 11.22 H new ATOM 203 N LYS A 16 8.511 10.596 -7.095 1.00 1.13 N ATOM 204 CA LYS A 16 7.593 10.489 -5.967 1.00 30.23 C ATOM 205 C LYS A 16 6.577 9.375 -6.196 1.00 3.11 C ATOM 206 O LYS A 16 6.412 8.489 -5.358 1.00 41.11 O ATOM 207 CB LYS A 16 6.867 11.818 -5.744 1.00 61.14 C ATOM 208 CG LYS A 16 5.688 11.716 -4.792 1.00 63.11 C ATOM 209 CD LYS A 16 6.125 11.254 -3.412 1.00 0.42 C ATOM 210 CE LYS A 16 5.083 11.591 -2.356 1.00 4.10 C ATOM 211 NZ LYS A 16 5.069 13.044 -2.034 1.00 51.10 N ATOM 0 H LYS A 16 8.216 11.253 -7.817 1.00 1.13 H new ATOM 0 HA LYS A 16 8.177 10.248 -5.079 1.00 30.23 H new ATOM 0 HB2 LYS A 16 7.576 12.548 -5.354 1.00 61.14 H new ATOM 0 HB3 LYS A 16 6.516 12.196 -6.704 1.00 61.14 H new ATOM 0 HG2 LYS A 16 5.197 12.686 -4.714 1.00 63.11 H new ATOM 0 HG3 LYS A 16 4.953 11.019 -5.195 1.00 63.11 H new ATOM 0 HD2 LYS A 16 6.297 10.178 -3.425 1.00 0.42 H new ATOM 0 HD3 LYS A 16 7.073 11.725 -3.153 1.00 0.42 H new ATOM 0 HE2 LYS A 16 4.097 11.288 -2.709 1.00 4.10 H new ATOM 0 HE3 LYS A 16 5.287 11.020 -1.450 1.00 4.10 H new ATOM 0 HZ1 LYS A 16 4.528 13.201 -1.160 1.00 51.10 H new ATOM 0 HZ2 LYS A 16 6.044 13.380 -1.903 1.00 51.10 H new ATOM 0 HZ3 LYS A 16 4.624 13.568 -2.814 1.00 51.10 H new ATOM 221 N GLY A 17 5.898 9.425 -7.338 1.00 43.23 N ATOM 222 CA GLY A 17 4.908 8.413 -7.658 1.00 13.53 C ATOM 223 C GLY A 17 5.468 7.008 -7.575 1.00 74.22 C ATOM 224 O GLY A 17 4.747 6.063 -7.253 1.00 40.32 O ATOM 0 H GLY A 17 6.016 10.148 -8.047 1.00 43.23 H new ATOM 0 HA2 GLY A 17 4.064 8.505 -6.974 1.00 13.53 H new ATOM 0 HA3 GLY A 17 4.525 8.589 -8.663 1.00 13.53 H new ATOM 228 N ALA A 18 6.756 6.867 -7.867 1.00 44.42 N ATOM 229 CA ALA A 18 7.413 5.566 -7.824 1.00 12.32 C ATOM 230 C ALA A 18 7.205 4.891 -6.472 1.00 2.40 C ATOM 231 O ALA A 18 6.802 3.730 -6.403 1.00 5.44 O ATOM 232 CB ALA A 18 8.898 5.713 -8.121 1.00 11.51 C ATOM 0 H ALA A 18 7.366 7.638 -8.136 1.00 44.42 H new ATOM 0 HA ALA A 18 6.963 4.934 -8.589 1.00 12.32 H new ATOM 0 HB1 ALA A 18 9.375 4.734 -8.085 1.00 11.51 H new ATOM 0 HB2 ALA A 18 9.030 6.145 -9.113 1.00 11.51 H new ATOM 0 HB3 ALA A 18 9.355 6.366 -7.378 1.00 11.51 H new ATOM 238 N ILE A 19 7.485 5.626 -5.401 1.00 2.44 N ATOM 239 CA ILE A 19 7.328 5.098 -4.051 1.00 45.54 C ATOM 240 C ILE A 19 5.940 4.502 -3.852 1.00 21.23 C ATOM 241 O ILE A 19 5.801 3.344 -3.458 1.00 63.52 O ATOM 242 CB ILE A 19 7.565 6.189 -2.990 1.00 21.45 C ATOM 243 CG1 ILE A 19 8.965 6.786 -3.142 1.00 13.40 C ATOM 244 CG2 ILE A 19 7.376 5.616 -1.592 1.00 3.42 C ATOM 245 CD1 ILE A 19 8.961 8.225 -3.609 1.00 2.32 C ATOM 0 H ILE A 19 7.821 6.588 -5.442 1.00 2.44 H new ATOM 0 HA ILE A 19 8.076 4.315 -3.928 1.00 45.54 H new ATOM 0 HB ILE A 19 6.835 6.985 -3.139 1.00 21.45 H new ATOM 0 HG12 ILE A 19 9.483 6.725 -2.185 1.00 13.40 H new ATOM 0 HG13 ILE A 19 9.533 6.184 -3.851 1.00 13.40 H new ATOM 0 HG21 ILE A 19 7.547 6.398 -0.852 1.00 3.42 H new ATOM 0 HG22 ILE A 19 6.360 5.235 -1.489 1.00 3.42 H new ATOM 0 HG23 ILE A 19 8.086 4.804 -1.432 1.00 3.42 H new ATOM 0 HD11 ILE A 19 9.987 8.583 -3.694 1.00 2.32 H new ATOM 0 HD12 ILE A 19 8.472 8.291 -4.581 1.00 2.32 H new ATOM 0 HD13 ILE A 19 8.421 8.840 -2.889 1.00 2.32 H new ATOM 256 N ILE A 20 4.914 5.301 -4.127 1.00 51.13 N ATOM 257 CA ILE A 20 3.535 4.851 -3.980 1.00 51.32 C ATOM 258 C ILE A 20 3.293 3.560 -4.755 1.00 73.02 C ATOM 259 O ILE A 20 2.800 2.576 -4.205 1.00 62.00 O ATOM 260 CB ILE A 20 2.539 5.921 -4.464 1.00 45.02 C ATOM 261 CG1 ILE A 20 2.728 7.219 -3.674 1.00 73.35 C ATOM 262 CG2 ILE A 20 1.111 5.416 -4.330 1.00 23.41 C ATOM 263 CD1 ILE A 20 3.407 8.314 -4.466 1.00 51.31 C ATOM 0 H ILE A 20 5.012 6.263 -4.453 1.00 51.13 H new ATOM 0 HA ILE A 20 3.373 4.670 -2.917 1.00 51.32 H new ATOM 0 HB ILE A 20 2.733 6.127 -5.517 1.00 45.02 H new ATOM 0 HG12 ILE A 20 1.754 7.575 -3.338 1.00 73.35 H new ATOM 0 HG13 ILE A 20 3.317 7.009 -2.781 1.00 73.35 H new ATOM 0 HG21 ILE A 20 0.419 6.184 -4.676 1.00 23.41 H new ATOM 0 HG22 ILE A 20 0.985 4.516 -4.932 1.00 23.41 H new ATOM 0 HG23 ILE A 20 0.903 5.185 -3.285 1.00 23.41 H new ATOM 0 HD11 ILE A 20 3.508 9.204 -3.844 1.00 51.31 H new ATOM 0 HD12 ILE A 20 4.395 7.977 -4.780 1.00 51.31 H new ATOM 0 HD13 ILE A 20 2.808 8.552 -5.345 1.00 51.31 H new ATOM 274 N GLY A 21 3.644 3.571 -6.037 1.00 42.34 N ATOM 275 CA GLY A 21 3.459 2.394 -6.867 1.00 4.41 C ATOM 276 C GLY A 21 4.227 1.194 -6.351 1.00 65.33 C ATOM 277 O GLY A 21 3.759 0.059 -6.448 1.00 65.30 O ATOM 0 H GLY A 21 4.053 4.373 -6.516 1.00 42.34 H new ATOM 0 HA2 GLY A 21 2.398 2.149 -6.914 1.00 4.41 H new ATOM 0 HA3 GLY A 21 3.780 2.617 -7.885 1.00 4.41 H new ATOM 281 N LEU A 22 5.412 1.442 -5.802 1.00 1.24 N ATOM 282 CA LEU A 22 6.248 0.373 -5.270 1.00 71.53 C ATOM 283 C LEU A 22 5.556 -0.332 -4.107 1.00 64.22 C ATOM 284 O LEU A 22 5.401 -1.553 -4.112 1.00 54.32 O ATOM 285 CB LEU A 22 7.597 0.931 -4.812 1.00 14.14 C ATOM 286 CG LEU A 22 8.823 0.080 -5.141 1.00 31.34 C ATOM 287 CD1 LEU A 22 8.640 -1.340 -4.628 1.00 0.11 C ATOM 288 CD2 LEU A 22 9.085 0.078 -6.640 1.00 13.21 C ATOM 0 H LEU A 22 5.815 2.375 -5.714 1.00 1.24 H new ATOM 0 HA LEU A 22 6.414 -0.353 -6.065 1.00 71.53 H new ATOM 0 HB2 LEU A 22 7.732 1.915 -5.261 1.00 14.14 H new ATOM 0 HB3 LEU A 22 7.560 1.076 -3.732 1.00 14.14 H new ATOM 0 HG LEU A 22 9.688 0.516 -4.642 1.00 31.34 H new ATOM 0 HD11 LEU A 22 9.523 -1.931 -4.871 1.00 0.11 H new ATOM 0 HD12 LEU A 22 8.502 -1.321 -3.547 1.00 0.11 H new ATOM 0 HD13 LEU A 22 7.764 -1.786 -5.098 1.00 0.11 H new ATOM 0 HD21 LEU A 22 9.962 -0.533 -6.855 1.00 13.21 H new ATOM 0 HD22 LEU A 22 8.220 -0.333 -7.160 1.00 13.21 H new ATOM 0 HD23 LEU A 22 9.262 1.098 -6.980 1.00 13.21 H new ATOM 299 N MET A 23 5.141 0.446 -3.113 1.00 35.43 N ATOM 300 CA MET A 23 4.462 -0.105 -1.946 1.00 0.14 C ATOM 301 C MET A 23 3.097 -0.671 -2.327 1.00 25.13 C ATOM 302 O MET A 23 2.793 -1.828 -2.040 1.00 73.51 O ATOM 303 CB MET A 23 4.297 0.972 -0.870 1.00 63.35 C ATOM 304 CG MET A 23 5.561 1.218 -0.061 1.00 12.42 C ATOM 305 SD MET A 23 5.374 2.564 1.124 1.00 2.24 S ATOM 306 CE MET A 23 4.244 1.823 2.302 1.00 4.51 C ATOM 0 H MET A 23 5.263 1.458 -3.092 1.00 35.43 H new ATOM 0 HA MET A 23 5.074 -0.915 -1.550 1.00 0.14 H new ATOM 0 HB2 MET A 23 3.991 1.905 -1.344 1.00 63.35 H new ATOM 0 HB3 MET A 23 3.493 0.679 -0.194 1.00 63.35 H new ATOM 0 HG2 MET A 23 5.831 0.306 0.471 1.00 12.42 H new ATOM 0 HG3 MET A 23 6.383 1.447 -0.739 1.00 12.42 H new ATOM 0 HE1 MET A 23 4.196 2.441 3.199 1.00 4.51 H new ATOM 0 HE2 MET A 23 3.251 1.750 1.858 1.00 4.51 H new ATOM 0 HE3 MET A 23 4.597 0.826 2.567 1.00 4.51 H new ATOM 314 N VAL A 24 2.279 0.154 -2.974 1.00 31.11 N ATOM 315 CA VAL A 24 0.948 -0.266 -3.395 1.00 20.01 C ATOM 316 C VAL A 24 1.016 -1.508 -4.276 1.00 20.44 C ATOM 317 O VAL A 24 0.117 -2.347 -4.253 1.00 53.02 O ATOM 318 CB VAL A 24 0.223 0.856 -4.162 1.00 33.15 C ATOM 319 CG1 VAL A 24 -1.143 0.382 -4.636 1.00 10.21 C ATOM 320 CG2 VAL A 24 0.092 2.098 -3.293 1.00 64.12 C ATOM 0 H VAL A 24 2.515 1.116 -3.218 1.00 31.11 H new ATOM 0 HA VAL A 24 0.388 -0.498 -2.489 1.00 20.01 H new ATOM 0 HB VAL A 24 0.817 1.115 -5.039 1.00 33.15 H new ATOM 0 HG11 VAL A 24 -1.641 1.188 -5.176 1.00 10.21 H new ATOM 0 HG12 VAL A 24 -1.021 -0.476 -5.297 1.00 10.21 H new ATOM 0 HG13 VAL A 24 -1.747 0.095 -3.775 1.00 10.21 H new ATOM 0 HG21 VAL A 24 -0.423 2.880 -3.851 1.00 64.12 H new ATOM 0 HG22 VAL A 24 -0.479 1.856 -2.397 1.00 64.12 H new ATOM 0 HG23 VAL A 24 1.084 2.449 -3.008 1.00 64.12 H new ATOM 330 N GLY A 25 2.089 -1.618 -5.052 1.00 71.32 N ATOM 331 CA GLY A 25 2.255 -2.761 -5.930 1.00 51.32 C ATOM 332 C GLY A 25 2.590 -4.031 -5.173 1.00 34.25 C ATOM 333 O GLY A 25 2.002 -5.083 -5.421 1.00 62.21 O ATOM 0 H GLY A 25 2.847 -0.936 -5.088 1.00 71.32 H new ATOM 0 HA2 GLY A 25 1.339 -2.913 -6.500 1.00 51.32 H new ATOM 0 HA3 GLY A 25 3.047 -2.551 -6.649 1.00 51.32 H new ATOM 337 N GLY A 26 3.539 -3.933 -4.247 1.00 71.05 N ATOM 338 CA GLY A 26 3.935 -5.090 -3.466 1.00 43.04 C ATOM 339 C GLY A 26 2.803 -5.633 -2.619 1.00 62.22 C ATOM 340 O GLY A 26 2.641 -6.847 -2.489 1.00 52.43 O ATOM 0 H GLY A 26 4.040 -3.073 -4.024 1.00 71.05 H new ATOM 0 HA2 GLY A 26 4.291 -5.872 -4.136 1.00 43.04 H new ATOM 0 HA3 GLY A 26 4.770 -4.820 -2.820 1.00 43.04 H new ATOM 344 N VAL A 27 2.017 -4.733 -2.037 1.00 22.51 N ATOM 345 CA VAL A 27 0.894 -5.129 -1.195 1.00 71.11 C ATOM 346 C VAL A 27 -0.230 -5.735 -2.028 1.00 42.43 C ATOM 347 O VAL A 27 -0.683 -6.848 -1.762 1.00 75.03 O ATOM 348 CB VAL A 27 0.340 -3.933 -0.399 1.00 15.21 C ATOM 349 CG1 VAL A 27 -0.680 -4.400 0.627 1.00 32.20 C ATOM 350 CG2 VAL A 27 1.472 -3.170 0.272 1.00 30.21 C ATOM 0 H VAL A 27 2.137 -3.725 -2.133 1.00 22.51 H new ATOM 0 HA VAL A 27 1.270 -5.877 -0.497 1.00 71.11 H new ATOM 0 HB VAL A 27 -0.162 -3.258 -1.093 1.00 15.21 H new ATOM 0 HG11 VAL A 27 -1.060 -3.541 1.179 1.00 32.20 H new ATOM 0 HG12 VAL A 27 -1.505 -4.898 0.119 1.00 32.20 H new ATOM 0 HG13 VAL A 27 -0.207 -5.096 1.320 1.00 32.20 H new ATOM 0 HG21 VAL A 27 1.063 -2.328 0.830 1.00 30.21 H new ATOM 0 HG22 VAL A 27 2.004 -3.833 0.954 1.00 30.21 H new ATOM 0 HG23 VAL A 27 2.162 -2.801 -0.487 1.00 30.21 H new ATOM 360 N VAL A 28 -0.675 -4.996 -3.039 1.00 2.04 N ATOM 361 CA VAL A 28 -1.745 -5.461 -3.913 1.00 11.15 C ATOM 362 C VAL A 28 -1.389 -6.796 -4.555 1.00 43.03 C ATOM 363 O VAL A 28 -2.184 -7.736 -4.538 1.00 51.33 O ATOM 364 CB VAL A 28 -2.049 -4.435 -5.022 1.00 0.12 C ATOM 365 CG1 VAL A 28 -2.996 -5.029 -6.053 1.00 11.24 C ATOM 366 CG2 VAL A 28 -2.629 -3.162 -4.425 1.00 43.42 C ATOM 0 H VAL A 28 -0.311 -4.072 -3.273 1.00 2.04 H new ATOM 0 HA VAL A 28 -2.631 -5.586 -3.290 1.00 11.15 H new ATOM 0 HB VAL A 28 -1.116 -4.181 -5.524 1.00 0.12 H new ATOM 0 HG11 VAL A 28 -3.199 -4.290 -6.828 1.00 11.24 H new ATOM 0 HG12 VAL A 28 -2.538 -5.910 -6.502 1.00 11.24 H new ATOM 0 HG13 VAL A 28 -3.930 -5.313 -5.568 1.00 11.24 H new ATOM 0 HG21 VAL A 28 -2.838 -2.449 -5.222 1.00 43.42 H new ATOM 0 HG22 VAL A 28 -3.553 -3.396 -3.896 1.00 43.42 H new ATOM 0 HG23 VAL A 28 -1.912 -2.728 -3.728 1.00 43.42 H new ATOM 376 N ILE A 29 -0.189 -6.873 -5.121 1.00 63.51 N ATOM 377 CA ILE A 29 0.273 -8.096 -5.767 1.00 3.41 C ATOM 378 C ILE A 29 0.357 -9.247 -4.771 1.00 10.31 C ATOM 379 O ILE A 29 -0.244 -10.301 -4.972 1.00 53.53 O ATOM 380 CB ILE A 29 1.653 -7.898 -6.424 1.00 14.24 C ATOM 381 CG1 ILE A 29 1.547 -6.923 -7.599 1.00 3.01 C ATOM 382 CG2 ILE A 29 2.215 -9.233 -6.886 1.00 50.11 C ATOM 383 CD1 ILE A 29 2.889 -6.503 -8.157 1.00 54.25 C ATOM 0 H ILE A 29 0.480 -6.104 -5.145 1.00 63.51 H new ATOM 0 HA ILE A 29 -0.457 -8.340 -6.539 1.00 3.41 H new ATOM 0 HB ILE A 29 2.334 -7.475 -5.685 1.00 14.24 H new ATOM 0 HG12 ILE A 29 0.961 -7.386 -8.393 1.00 3.01 H new ATOM 0 HG13 ILE A 29 1.003 -6.035 -7.277 1.00 3.01 H new ATOM 0 HG21 ILE A 29 3.190 -9.077 -7.348 1.00 50.11 H new ATOM 0 HG22 ILE A 29 2.322 -9.899 -6.030 1.00 50.11 H new ATOM 0 HG23 ILE A 29 1.537 -9.681 -7.612 1.00 50.11 H new ATOM 0 HD11 ILE A 29 2.738 -5.812 -8.987 1.00 54.25 H new ATOM 0 HD12 ILE A 29 3.470 -6.011 -7.377 1.00 54.25 H new ATOM 0 HD13 ILE A 29 3.427 -7.382 -8.510 1.00 54.25 H new ATOM 394 N ALA A 30 1.106 -9.036 -3.693 1.00 41.55 N ATOM 395 CA ALA A 30 1.266 -10.054 -2.663 1.00 43.02 C ATOM 396 C ALA A 30 -0.087 -10.532 -2.149 1.00 55.22 C ATOM 397 O ALA A 30 -0.362 -11.732 -2.112 1.00 51.44 O ATOM 398 CB ALA A 30 2.110 -9.517 -1.517 1.00 32.25 C ATOM 0 H ALA A 30 1.611 -8.169 -3.511 1.00 41.55 H new ATOM 0 HA ALA A 30 1.778 -10.908 -3.107 1.00 43.02 H new ATOM 0 HB1 ALA A 30 2.221 -10.288 -0.755 1.00 32.25 H new ATOM 0 HB2 ALA A 30 3.093 -9.232 -1.892 1.00 32.25 H new ATOM 0 HB3 ALA A 30 1.621 -8.645 -1.082 1.00 32.25 H new ATOM 404 N THR A 31 -0.932 -9.586 -1.752 1.00 4.04 N ATOM 405 CA THR A 31 -2.257 -9.910 -1.237 1.00 0.33 C ATOM 406 C THR A 31 -3.016 -10.810 -2.204 1.00 13.42 C ATOM 407 O THR A 31 -3.508 -11.872 -1.823 1.00 32.41 O ATOM 408 CB THR A 31 -3.086 -8.638 -0.979 1.00 5.13 C ATOM 409 OG1 THR A 31 -3.071 -7.799 -2.140 1.00 24.13 O ATOM 410 CG2 THR A 31 -2.540 -7.869 0.216 1.00 32.11 C ATOM 0 H THR A 31 -0.722 -8.588 -1.777 1.00 4.04 H new ATOM 0 HA THR A 31 -2.110 -10.436 -0.294 1.00 0.33 H new ATOM 0 HB THR A 31 -4.111 -8.937 -0.761 1.00 5.13 H new ATOM 0 HG1 THR A 31 -2.422 -7.076 -2.013 1.00 24.13 H new ATOM 0 HG21 THR A 31 -3.142 -6.975 0.379 1.00 32.11 H new ATOM 0 HG22 THR A 31 -2.580 -8.500 1.104 1.00 32.11 H new ATOM 0 HG23 THR A 31 -1.507 -7.581 0.022 1.00 32.11 H new ATOM 418 N VAL A 32 -3.109 -10.379 -3.459 1.00 74.40 N ATOM 419 CA VAL A 32 -3.808 -11.148 -4.482 1.00 64.12 C ATOM 420 C VAL A 32 -3.281 -12.577 -4.551 1.00 71.02 C ATOM 421 O VAL A 32 -4.053 -13.535 -4.521 1.00 63.45 O ATOM 422 CB VAL A 32 -3.669 -10.493 -5.868 1.00 60.03 C ATOM 423 CG1 VAL A 32 -4.286 -11.378 -6.941 1.00 60.12 C ATOM 424 CG2 VAL A 32 -4.309 -9.113 -5.872 1.00 62.10 C ATOM 0 H VAL A 32 -2.709 -9.501 -3.791 1.00 74.40 H new ATOM 0 HA VAL A 32 -4.861 -11.166 -4.201 1.00 64.12 H new ATOM 0 HB VAL A 32 -2.608 -10.377 -6.091 1.00 60.03 H new ATOM 0 HG11 VAL A 32 -4.178 -10.899 -7.914 1.00 60.12 H new ATOM 0 HG12 VAL A 32 -3.778 -12.342 -6.953 1.00 60.12 H new ATOM 0 HG13 VAL A 32 -5.344 -11.528 -6.725 1.00 60.12 H new ATOM 0 HG21 VAL A 32 -4.201 -8.665 -6.860 1.00 62.10 H new ATOM 0 HG22 VAL A 32 -5.367 -9.202 -5.627 1.00 62.10 H new ATOM 0 HG23 VAL A 32 -3.817 -8.482 -5.132 1.00 62.10 H new ATOM 434 N ILE A 33 -1.962 -12.711 -4.643 1.00 53.55 N ATOM 435 CA ILE A 33 -1.332 -14.023 -4.716 1.00 62.25 C ATOM 436 C ILE A 33 -1.674 -14.866 -3.493 1.00 23.03 C ATOM 437 O ILE A 33 -1.827 -16.084 -3.587 1.00 20.34 O ATOM 438 CB ILE A 33 0.200 -13.906 -4.832 1.00 51.13 C ATOM 439 CG1 ILE A 33 0.581 -13.184 -6.126 1.00 51.10 C ATOM 440 CG2 ILE A 33 0.842 -15.285 -4.781 1.00 25.45 C ATOM 441 CD1 ILE A 33 0.208 -13.948 -7.378 1.00 42.41 C ATOM 0 H ILE A 33 -1.310 -11.927 -4.669 1.00 53.55 H new ATOM 0 HA ILE A 33 -1.720 -14.510 -5.610 1.00 62.25 H new ATOM 0 HB ILE A 33 0.570 -13.322 -3.989 1.00 51.13 H new ATOM 0 HG12 ILE A 33 0.093 -12.210 -6.146 1.00 51.10 H new ATOM 0 HG13 ILE A 33 1.656 -13.002 -6.128 1.00 51.10 H new ATOM 0 HG21 ILE A 33 1.924 -15.186 -4.864 1.00 25.45 H new ATOM 0 HG22 ILE A 33 0.593 -15.767 -3.836 1.00 25.45 H new ATOM 0 HG23 ILE A 33 0.469 -15.891 -5.607 1.00 25.45 H new ATOM 0 HD11 ILE A 33 0.508 -13.376 -8.256 1.00 42.41 H new ATOM 0 HD12 ILE A 33 0.717 -14.912 -7.381 1.00 42.41 H new ATOM 0 HD13 ILE A 33 -0.870 -14.107 -7.400 1.00 42.41 H new ATOM 452 N VAL A 34 -1.794 -14.209 -2.343 1.00 22.12 N ATOM 453 CA VAL A 34 -2.122 -14.897 -1.100 1.00 71.10 C ATOM 454 C VAL A 34 -3.530 -15.480 -1.149 1.00 4.11 C ATOM 455 O VAL A 34 -3.735 -16.658 -0.858 1.00 61.21 O ATOM 456 CB VAL A 34 -2.011 -13.952 0.111 1.00 11.35 C ATOM 457 CG1 VAL A 34 -2.429 -14.666 1.386 1.00 33.34 C ATOM 458 CG2 VAL A 34 -0.596 -13.408 0.234 1.00 13.44 C ATOM 0 H VAL A 34 -1.669 -13.201 -2.247 1.00 22.12 H new ATOM 0 HA VAL A 34 -1.401 -15.706 -0.987 1.00 71.10 H new ATOM 0 HB VAL A 34 -2.687 -13.111 -0.044 1.00 11.35 H new ATOM 0 HG11 VAL A 34 -2.344 -13.982 2.231 1.00 33.34 H new ATOM 0 HG12 VAL A 34 -3.462 -15.001 1.293 1.00 33.34 H new ATOM 0 HG13 VAL A 34 -1.781 -15.527 1.550 1.00 33.34 H new ATOM 0 HG21 VAL A 34 -0.536 -12.742 1.095 1.00 13.44 H new ATOM 0 HG22 VAL A 34 0.102 -14.235 0.365 1.00 13.44 H new ATOM 0 HG23 VAL A 34 -0.338 -12.856 -0.670 1.00 13.44 H new ATOM 468 N ILE A 35 -4.496 -14.646 -1.519 1.00 75.33 N ATOM 469 CA ILE A 35 -5.885 -15.079 -1.608 1.00 35.21 C ATOM 470 C ILE A 35 -6.046 -16.207 -2.621 1.00 51.54 C ATOM 471 O ILE A 35 -6.773 -17.172 -2.384 1.00 62.54 O ATOM 472 CB ILE A 35 -6.814 -13.915 -2.000 1.00 75.25 C ATOM 473 CG1 ILE A 35 -6.713 -12.785 -0.974 1.00 20.43 C ATOM 474 CG2 ILE A 35 -8.250 -14.401 -2.121 1.00 74.11 C ATOM 475 CD1 ILE A 35 -7.153 -13.189 0.415 1.00 21.32 C ATOM 0 H ILE A 35 -4.342 -13.667 -1.762 1.00 75.33 H new ATOM 0 HA ILE A 35 -6.166 -15.440 -0.619 1.00 35.21 H new ATOM 0 HB ILE A 35 -6.499 -13.529 -2.969 1.00 75.25 H new ATOM 0 HG12 ILE A 35 -5.682 -12.434 -0.932 1.00 20.43 H new ATOM 0 HG13 ILE A 35 -7.322 -11.945 -1.309 1.00 20.43 H new ATOM 0 HG21 ILE A 35 -8.894 -13.567 -2.399 1.00 74.11 H new ATOM 0 HG22 ILE A 35 -8.309 -15.175 -2.886 1.00 74.11 H new ATOM 0 HG23 ILE A 35 -8.577 -14.810 -1.165 1.00 74.11 H new ATOM 0 HD11 ILE A 35 -7.055 -12.339 1.090 1.00 21.32 H new ATOM 0 HD12 ILE A 35 -8.194 -13.512 0.388 1.00 21.32 H new ATOM 0 HD13 ILE A 35 -6.528 -14.008 0.771 1.00 21.32 H new ATOM 486 N THR A 36 -5.361 -16.079 -3.754 1.00 65.43 N ATOM 487 CA THR A 36 -5.426 -17.087 -4.804 1.00 51.31 C ATOM 488 C THR A 36 -4.878 -18.424 -4.319 1.00 33.04 C ATOM 489 O THR A 36 -5.524 -19.463 -4.466 1.00 52.51 O ATOM 490 CB THR A 36 -4.641 -16.648 -6.055 1.00 2.43 C ATOM 491 OG1 THR A 36 -3.320 -16.237 -5.684 1.00 35.51 O ATOM 492 CG2 THR A 36 -5.352 -15.506 -6.766 1.00 53.05 C ATOM 0 H THR A 36 -4.755 -15.287 -3.967 1.00 65.43 H new ATOM 0 HA THR A 36 -6.478 -17.202 -5.065 1.00 51.31 H new ATOM 0 HB THR A 36 -4.580 -17.497 -6.736 1.00 2.43 H new ATOM 0 HG1 THR A 36 -3.265 -16.155 -4.709 1.00 35.51 H new ATOM 0 HG21 THR A 36 -4.780 -15.213 -7.646 1.00 53.05 H new ATOM 0 HG22 THR A 36 -6.347 -15.831 -7.072 1.00 53.05 H new ATOM 0 HG23 THR A 36 -5.440 -14.655 -6.090 1.00 53.05 H new ATOM 500 N LEU A 37 -3.684 -18.393 -3.737 1.00 14.43 N ATOM 501 CA LEU A 37 -3.049 -19.603 -3.228 1.00 73.43 C ATOM 502 C LEU A 37 -3.932 -20.284 -2.187 1.00 51.04 C ATOM 503 O LEU A 37 -4.177 -21.489 -2.258 1.00 24.22 O ATOM 504 CB LEU A 37 -1.687 -19.270 -2.619 1.00 65.34 C ATOM 505 CG LEU A 37 -0.916 -20.445 -2.013 1.00 12.45 C ATOM 506 CD1 LEU A 37 -0.853 -21.604 -2.995 1.00 64.35 C ATOM 507 CD2 LEU A 37 0.484 -20.011 -1.606 1.00 30.05 C ATOM 0 H LEU A 37 -3.136 -17.543 -3.606 1.00 14.43 H new ATOM 0 HA LEU A 37 -2.908 -20.289 -4.063 1.00 73.43 H new ATOM 0 HB2 LEU A 37 -1.067 -18.815 -3.392 1.00 65.34 H new ATOM 0 HB3 LEU A 37 -1.832 -18.518 -1.843 1.00 65.34 H new ATOM 0 HG LEU A 37 -1.444 -20.780 -1.120 1.00 12.45 H new ATOM 0 HD11 LEU A 37 -0.301 -22.431 -2.547 1.00 64.35 H new ATOM 0 HD12 LEU A 37 -1.864 -21.931 -3.237 1.00 64.35 H new ATOM 0 HD13 LEU A 37 -0.348 -21.282 -3.906 1.00 64.35 H new ATOM 0 HD21 LEU A 37 1.018 -20.859 -1.177 1.00 30.05 H new ATOM 0 HD22 LEU A 37 1.022 -19.649 -2.482 1.00 30.05 H new ATOM 0 HD23 LEU A 37 0.417 -19.213 -0.867 1.00 30.05 H new ATOM 518 N VAL A 38 -4.408 -19.505 -1.221 1.00 54.42 N ATOM 519 CA VAL A 38 -5.266 -20.032 -0.167 1.00 61.34 C ATOM 520 C VAL A 38 -6.483 -20.741 -0.752 1.00 43.45 C ATOM 521 O VAL A 38 -6.759 -21.894 -0.424 1.00 61.13 O ATOM 522 CB VAL A 38 -5.742 -18.915 0.780 1.00 74.01 C ATOM 523 CG1 VAL A 38 -6.687 -19.473 1.833 1.00 72.11 C ATOM 524 CG2 VAL A 38 -4.553 -18.226 1.430 1.00 5.32 C ATOM 0 H VAL A 38 -4.214 -18.506 -1.147 1.00 54.42 H new ATOM 0 HA VAL A 38 -4.669 -20.748 0.399 1.00 61.34 H new ATOM 0 HB VAL A 38 -6.287 -18.174 0.195 1.00 74.01 H new ATOM 0 HG11 VAL A 38 -7.012 -18.669 2.493 1.00 72.11 H new ATOM 0 HG12 VAL A 38 -7.555 -19.916 1.345 1.00 72.11 H new ATOM 0 HG13 VAL A 38 -6.171 -20.235 2.417 1.00 72.11 H new ATOM 0 HG21 VAL A 38 -4.908 -17.439 2.096 1.00 5.32 H new ATOM 0 HG22 VAL A 38 -3.979 -18.954 2.002 1.00 5.32 H new ATOM 0 HG23 VAL A 38 -3.919 -17.789 0.658 1.00 5.32 H new ATOM 534 N MET A 39 -7.207 -20.042 -1.621 1.00 30.44 N ATOM 535 CA MET A 39 -8.395 -20.605 -2.253 1.00 65.35 C ATOM 536 C MET A 39 -8.024 -21.775 -3.158 1.00 72.41 C ATOM 537 O MET A 39 -8.822 -22.691 -3.363 1.00 72.33 O ATOM 538 CB MET A 39 -9.126 -19.532 -3.060 1.00 14.10 C ATOM 539 CG MET A 39 -8.389 -19.112 -4.322 1.00 11.21 C ATOM 540 SD MET A 39 -9.414 -18.126 -5.430 1.00 62.43 S ATOM 541 CE MET A 39 -9.893 -19.362 -6.636 1.00 1.24 C ATOM 0 H MET A 39 -6.992 -19.086 -1.903 1.00 30.44 H new ATOM 0 HA MET A 39 -9.056 -20.971 -1.468 1.00 65.35 H new ATOM 0 HB2 MET A 39 -10.114 -19.904 -3.333 1.00 14.10 H new ATOM 0 HB3 MET A 39 -9.278 -18.656 -2.430 1.00 14.10 H new ATOM 0 HG2 MET A 39 -7.503 -18.539 -4.047 1.00 11.21 H new ATOM 0 HG3 MET A 39 -8.043 -20.001 -4.849 1.00 11.21 H new ATOM 0 HE1 MET A 39 -10.532 -18.905 -7.391 1.00 1.24 H new ATOM 0 HE2 MET A 39 -9.002 -19.769 -7.113 1.00 1.24 H new ATOM 0 HE3 MET A 39 -10.437 -20.165 -6.138 1.00 1.24 H new ATOM 549 N LEU A 40 -6.811 -21.739 -3.699 1.00 21.52 N ATOM 550 CA LEU A 40 -6.336 -22.797 -4.584 1.00 24.44 C ATOM 551 C LEU A 40 -6.535 -24.169 -3.947 1.00 54.12 C ATOM 552 O LEU A 40 -7.068 -25.085 -4.575 1.00 31.44 O ATOM 553 CB LEU A 40 -4.857 -22.586 -4.915 1.00 1.24 C ATOM 554 CG LEU A 40 -4.366 -23.212 -6.221 1.00 21.13 C ATOM 555 CD1 LEU A 40 -4.458 -24.728 -6.153 1.00 63.55 C ATOM 556 CD2 LEU A 40 -5.165 -22.679 -7.401 1.00 73.32 C ATOM 0 H LEU A 40 -6.139 -20.989 -3.540 1.00 21.52 H new ATOM 0 HA LEU A 40 -6.918 -22.756 -5.505 1.00 24.44 H new ATOM 0 HB2 LEU A 40 -4.663 -21.514 -4.954 1.00 1.24 H new ATOM 0 HB3 LEU A 40 -4.261 -22.988 -4.096 1.00 1.24 H new ATOM 0 HG LEU A 40 -3.321 -22.938 -6.363 1.00 21.13 H new ATOM 0 HD11 LEU A 40 -4.105 -25.156 -7.091 1.00 63.55 H new ATOM 0 HD12 LEU A 40 -3.841 -25.093 -5.332 1.00 63.55 H new ATOM 0 HD13 LEU A 40 -5.494 -25.023 -5.987 1.00 63.55 H new ATOM 0 HD21 LEU A 40 -4.802 -23.135 -8.322 1.00 73.32 H new ATOM 0 HD22 LEU A 40 -6.219 -22.922 -7.266 1.00 73.32 H new ATOM 0 HD23 LEU A 40 -5.047 -21.597 -7.461 1.00 73.32 H new ATOM 567 N LYS A 41 -6.104 -24.305 -2.698 1.00 1.11 N ATOM 568 CA LYS A 41 -6.238 -25.563 -1.974 1.00 11.13 C ATOM 569 C LYS A 41 -7.706 -25.932 -1.792 1.00 72.44 C ATOM 570 O LYS A 41 -8.059 -27.112 -1.742 1.00 53.43 O ATOM 571 CB LYS A 41 -5.553 -25.465 -0.609 1.00 32.12 C ATOM 572 CG LYS A 41 -4.133 -24.930 -0.678 1.00 60.55 C ATOM 573 CD LYS A 41 -3.494 -24.864 0.699 1.00 33.11 C ATOM 574 CE LYS A 41 -3.992 -23.660 1.486 1.00 73.53 C ATOM 575 NZ LYS A 41 -3.417 -23.620 2.859 1.00 34.34 N ATOM 0 H LYS A 41 -5.658 -23.558 -2.165 1.00 1.11 H new ATOM 0 HA LYS A 41 -5.755 -26.344 -2.561 1.00 11.13 H new ATOM 0 HB2 LYS A 41 -6.145 -24.819 0.039 1.00 32.12 H new ATOM 0 HB3 LYS A 41 -5.538 -26.452 -0.148 1.00 32.12 H new ATOM 0 HG2 LYS A 41 -3.534 -25.568 -1.328 1.00 60.55 H new ATOM 0 HG3 LYS A 41 -4.139 -23.936 -1.125 1.00 60.55 H new ATOM 0 HD2 LYS A 41 -3.717 -25.778 1.249 1.00 33.11 H new ATOM 0 HD3 LYS A 41 -2.410 -24.810 0.596 1.00 33.11 H new ATOM 0 HE2 LYS A 41 -3.729 -22.745 0.955 1.00 73.53 H new ATOM 0 HE3 LYS A 41 -5.080 -23.691 1.548 1.00 73.53 H new ATOM 0 HZ1 LYS A 41 -3.780 -22.786 3.363 1.00 34.34 H new ATOM 0 HZ2 LYS A 41 -3.689 -24.482 3.374 1.00 34.34 H new ATOM 0 HZ3 LYS A 41 -2.380 -23.565 2.800 1.00 34.34 H new ATOM 585 N LYS A 42 -8.560 -24.919 -1.694 1.00 52.33 N ATOM 586 CA LYS A 42 -9.991 -25.137 -1.522 1.00 64.42 C ATOM 587 C LYS A 42 -10.627 -25.629 -2.818 1.00 31.22 C ATOM 588 O LYS A 42 -11.432 -26.562 -2.812 1.00 2.41 O ATOM 589 CB LYS A 42 -10.673 -23.845 -1.065 1.00 4.14 C ATOM 590 CG LYS A 42 -10.776 -23.714 0.445 1.00 14.15 C ATOM 591 CD LYS A 42 -9.470 -23.231 1.054 1.00 13.34 C ATOM 592 CE LYS A 42 -8.616 -24.394 1.533 1.00 4.24 C ATOM 593 NZ LYS A 42 -8.878 -24.724 2.961 1.00 75.35 N ATOM 0 H LYS A 42 -8.285 -23.937 -1.731 1.00 52.33 H new ATOM 0 HA LYS A 42 -10.127 -25.903 -0.758 1.00 64.42 H new ATOM 0 HB2 LYS A 42 -10.119 -22.993 -1.458 1.00 4.14 H new ATOM 0 HB3 LYS A 42 -11.674 -23.801 -1.494 1.00 4.14 H new ATOM 0 HG2 LYS A 42 -11.575 -23.017 0.697 1.00 14.15 H new ATOM 0 HG3 LYS A 42 -11.045 -24.678 0.877 1.00 14.15 H new ATOM 0 HD2 LYS A 42 -8.916 -22.651 0.316 1.00 13.34 H new ATOM 0 HD3 LYS A 42 -9.682 -22.565 1.890 1.00 13.34 H new ATOM 0 HE2 LYS A 42 -8.816 -25.270 0.915 1.00 4.24 H new ATOM 0 HE3 LYS A 42 -7.562 -24.147 1.405 1.00 4.24 H new ATOM 0 HZ1 LYS A 42 -8.276 -25.522 3.249 1.00 75.35 H new ATOM 0 HZ2 LYS A 42 -8.663 -23.897 3.554 1.00 75.35 H new ATOM 0 HZ3 LYS A 42 -9.878 -24.984 3.079 1.00 75.35 H new ATOM 603 N LYS A 43 -10.262 -24.998 -3.927 1.00 41.45 N ATOM 604 CA LYS A 43 -10.793 -25.372 -5.233 1.00 13.15 C ATOM 605 C LYS A 43 -9.807 -26.255 -5.990 1.00 71.21 C ATOM 606 O LYS A 43 -10.190 -27.263 -6.582 1.00 74.35 O ATOM 607 CB LYS A 43 -11.111 -24.121 -6.055 1.00 23.11 C ATOM 608 CG LYS A 43 -11.842 -24.416 -7.354 1.00 31.35 C ATOM 609 CD LYS A 43 -12.070 -23.153 -8.165 1.00 2.42 C ATOM 610 CE LYS A 43 -10.831 -22.769 -8.961 1.00 60.43 C ATOM 611 NZ LYS A 43 -10.519 -23.773 -10.016 1.00 2.32 N ATOM 0 H LYS A 43 -9.599 -24.223 -3.949 1.00 41.45 H new ATOM 0 HA LYS A 43 -11.711 -25.938 -5.075 1.00 13.15 H new ATOM 0 HB2 LYS A 43 -11.717 -23.445 -5.452 1.00 23.11 H new ATOM 0 HB3 LYS A 43 -10.181 -23.599 -6.282 1.00 23.11 H new ATOM 0 HG2 LYS A 43 -11.265 -25.129 -7.943 1.00 31.35 H new ATOM 0 HG3 LYS A 43 -12.800 -24.886 -7.134 1.00 31.35 H new ATOM 0 HD2 LYS A 43 -12.909 -23.303 -8.845 1.00 2.42 H new ATOM 0 HD3 LYS A 43 -12.343 -22.335 -7.498 1.00 2.42 H new ATOM 0 HE2 LYS A 43 -10.983 -21.793 -9.422 1.00 60.43 H new ATOM 0 HE3 LYS A 43 -9.980 -22.674 -8.286 1.00 60.43 H new ATOM 0 HZ1 LYS A 43 -9.936 -23.331 -10.755 1.00 2.32 H new ATOM 0 HZ2 LYS A 43 -9.999 -24.569 -9.595 1.00 2.32 H new ATOM 0 HZ3 LYS A 43 -11.404 -24.121 -10.436 1.00 2.32 H new TER 621 LYS A 43