USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 166 hydrogens (22 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 NoAdj-H: A 9 MK8 HNA : A 9 MK8 N : A 8 GLU C :(H bumps) USER MOD NoAdj-H: A 9 MK8 HN : A 9 MK8 N : A 8 GLU C :(H bumps) USER MOD NoAdj-H: A 13 MK8 HNA : A 13 MK8 N : A 12 ASN C :(H bumps) USER MOD NoAdj-H: A 13 MK8 HN : A 13 MK8 N : A 12 ASN C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.0185 X(o=0.019,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 158:sc= 0.23 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.337 K(o=-0.34,f=-1.3) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 1.329 0.000 0.000 1.00 42.35 N ATOM 2 CA ASN A 1 2.093 -0.001 -1.242 1.00 1.41 C ATOM 3 C ASN A 1 2.641 1.390 -1.545 1.00 22.42 C ATOM 4 O ASN A 1 1.899 2.372 -1.558 1.00 4.11 O ATOM 5 CB ASN A 1 1.219 -0.481 -2.403 1.00 55.42 C ATOM 6 CG ASN A 1 2.020 -1.202 -3.470 1.00 22.13 C ATOM 7 OD1 ASN A 1 2.743 -0.579 -4.247 1.00 64.34 O ATOM 8 ND2 ASN A 1 1.894 -2.524 -3.511 1.00 43.52 N ATOM 0 H1 ASN A 1 0.966 -0.957 0.185 1.00 42.35 H new ATOM 0 H2 ASN A 1 1.943 0.295 0.785 1.00 42.35 H new ATOM 0 H3 ASN A 1 0.532 0.662 -0.084 1.00 42.35 H new ATOM 0 HA ASN A 1 2.933 -0.685 -1.122 1.00 1.41 H new ATOM 0 HB2 ASN A 1 0.446 -1.147 -2.021 1.00 55.42 H new ATOM 0 HB3 ASN A 1 0.711 0.374 -2.849 1.00 55.42 H new ATOM 0 HD21 ASN A 1 2.408 -3.064 -4.207 1.00 43.52 H new ATOM 0 HD22 ASN A 1 1.283 -2.999 -2.847 1.00 43.52 H new ATOM 15 N SER A 2 3.946 1.466 -1.789 1.00 63.42 N ATOM 16 CA SER A 2 4.594 2.737 -2.089 1.00 62.51 C ATOM 17 C SER A 2 5.916 2.514 -2.817 1.00 61.33 C ATOM 18 O SER A 2 6.236 3.216 -3.776 1.00 72.40 O ATOM 19 CB SER A 2 4.836 3.527 -0.801 1.00 64.13 C ATOM 20 OG SER A 2 4.525 4.898 -0.978 1.00 11.32 O ATOM 0 H SER A 2 4.574 0.663 -1.785 1.00 63.42 H new ATOM 0 HA SER A 2 3.932 3.309 -2.739 1.00 62.51 H new ATOM 0 HB2 SER A 2 4.227 3.114 0.003 1.00 64.13 H new ATOM 0 HB3 SER A 2 5.878 3.423 -0.497 1.00 64.13 H new ATOM 0 HG SER A 2 4.686 5.381 -0.141 1.00 11.32 H new ATOM 26 N GLY A 3 6.682 1.530 -2.354 1.00 75.13 N ATOM 27 CA GLY A 3 7.960 1.231 -2.972 1.00 44.33 C ATOM 28 C GLY A 3 9.029 0.885 -1.954 1.00 34.01 C ATOM 29 O GLY A 3 8.817 0.040 -1.083 1.00 30.24 O ATOM 0 H GLY A 3 6.440 0.935 -1.562 1.00 75.13 H new ATOM 0 HA2 GLY A 3 7.839 0.398 -3.665 1.00 44.33 H new ATOM 0 HA3 GLY A 3 8.286 2.089 -3.559 1.00 44.33 H new ATOM 33 N LEU A 4 10.182 1.536 -2.064 1.00 4.43 N ATOM 34 CA LEU A 4 11.289 1.291 -1.147 1.00 3.22 C ATOM 35 C LEU A 4 12.468 2.206 -1.461 1.00 14.40 C ATOM 36 O LEU A 4 13.013 2.860 -0.571 1.00 31.12 O ATOM 37 CB LEU A 4 11.730 -0.172 -1.227 1.00 54.21 C ATOM 38 CG LEU A 4 13.093 -0.497 -0.616 1.00 74.04 C ATOM 39 CD1 LEU A 4 13.082 -0.238 0.882 1.00 64.33 C ATOM 40 CD2 LEU A 4 13.478 -1.940 -0.907 1.00 33.12 C ATOM 0 H LEU A 4 10.374 2.237 -2.779 1.00 4.43 H new ATOM 0 HA LEU A 4 10.944 1.506 -0.135 1.00 3.22 H new ATOM 0 HB2 LEU A 4 10.977 -0.785 -0.732 1.00 54.21 H new ATOM 0 HB3 LEU A 4 11.744 -0.469 -2.276 1.00 54.21 H new ATOM 0 HG LEU A 4 13.838 0.155 -1.071 1.00 74.04 H new ATOM 0 HD11 LEU A 4 14.061 -0.475 1.299 1.00 64.33 H new ATOM 0 HD12 LEU A 4 12.853 0.811 1.068 1.00 64.33 H new ATOM 0 HD13 LEU A 4 12.325 -0.864 1.354 1.00 64.33 H new ATOM 0 HD21 LEU A 4 14.451 -2.153 -0.464 1.00 33.12 H new ATOM 0 HD22 LEU A 4 12.731 -2.609 -0.480 1.00 33.12 H new ATOM 0 HD23 LEU A 4 13.528 -2.093 -1.985 1.00 33.12 H new ATOM 52 N SER A 5 12.855 2.250 -2.731 1.00 51.14 N ATOM 53 CA SER A 5 13.971 3.085 -3.162 1.00 32.31 C ATOM 54 C SER A 5 13.726 4.547 -2.801 1.00 4.00 C ATOM 55 O SER A 5 14.667 5.304 -2.556 1.00 12.40 O ATOM 56 CB SER A 5 14.183 2.950 -4.671 1.00 43.22 C ATOM 57 OG SER A 5 14.617 1.644 -5.010 1.00 74.42 O ATOM 0 H SER A 5 12.413 1.718 -3.480 1.00 51.14 H new ATOM 0 HA SER A 5 14.868 2.746 -2.644 1.00 32.31 H new ATOM 0 HB2 SER A 5 13.253 3.175 -5.194 1.00 43.22 H new ATOM 0 HB3 SER A 5 14.921 3.680 -5.005 1.00 43.22 H new ATOM 0 HG SER A 5 14.744 1.583 -5.980 1.00 74.42 H new ATOM 63 N PHE A 6 12.457 4.938 -2.769 1.00 21.44 N ATOM 64 CA PHE A 6 12.087 6.309 -2.438 1.00 21.02 C ATOM 65 C PHE A 6 12.291 6.584 -0.951 1.00 54.33 C ATOM 66 O PHE A 6 12.756 7.656 -0.566 1.00 50.11 O ATOM 67 CB PHE A 6 10.630 6.574 -2.822 1.00 55.11 C ATOM 68 CG PHE A 6 10.477 7.529 -3.971 1.00 34.30 C ATOM 69 CD1 PHE A 6 10.658 7.100 -5.276 1.00 53.22 C ATOM 70 CD2 PHE A 6 10.151 8.857 -3.746 1.00 71.13 C ATOM 71 CE1 PHE A 6 10.518 7.976 -6.335 1.00 2.21 C ATOM 72 CE2 PHE A 6 10.009 9.738 -4.801 1.00 20.43 C ATOM 73 CZ PHE A 6 10.194 9.297 -6.097 1.00 64.52 C ATOM 0 H PHE A 6 11.667 4.325 -2.968 1.00 21.44 H new ATOM 0 HA PHE A 6 12.732 6.980 -3.005 1.00 21.02 H new ATOM 0 HB2 PHE A 6 10.153 5.628 -3.080 1.00 55.11 H new ATOM 0 HB3 PHE A 6 10.101 6.972 -1.956 1.00 55.11 H new ATOM 0 HD1 PHE A 6 10.912 6.068 -5.468 1.00 53.22 H new ATOM 0 HD2 PHE A 6 10.006 9.207 -2.735 1.00 71.13 H new ATOM 0 HE1 PHE A 6 10.662 7.628 -7.347 1.00 2.21 H new ATOM 0 HE2 PHE A 6 9.754 10.770 -4.613 1.00 20.43 H new ATOM 0 HZ PHE A 6 10.085 9.984 -6.923 1.00 64.52 H new ATOM 83 N GLU A 7 11.939 5.607 -0.121 1.00 2.45 N ATOM 84 CA GLU A 7 12.081 5.745 1.324 1.00 2.34 C ATOM 85 C GLU A 7 13.552 5.715 1.730 1.00 23.12 C ATOM 86 O GLU A 7 13.930 6.258 2.767 1.00 25.12 O ATOM 87 CB GLU A 7 11.319 4.629 2.042 1.00 52.24 C ATOM 88 CG GLU A 7 10.794 5.034 3.409 1.00 54.23 C ATOM 89 CD GLU A 7 11.372 4.190 4.529 1.00 23.11 C ATOM 90 OE1 GLU A 7 12.594 4.279 4.770 1.00 13.12 O1- ATOM 91 OE2 GLU A 7 10.602 3.440 5.165 1.00 12.41 O ATOM 0 H GLU A 7 11.554 4.712 -0.424 1.00 2.45 H new ATOM 0 HA GLU A 7 11.661 6.707 1.616 1.00 2.34 H new ATOM 0 HB2 GLU A 7 10.482 4.313 1.419 1.00 52.24 H new ATOM 0 HB3 GLU A 7 11.976 3.766 2.155 1.00 52.24 H new ATOM 0 HG2 GLU A 7 11.031 6.082 3.589 1.00 54.23 H new ATOM 0 HG3 GLU A 7 9.707 4.947 3.417 1.00 54.23 H new ATOM 98 N GLU A 8 14.375 5.074 0.906 1.00 52.21 N ATOM 99 CA GLU A 8 15.803 4.972 1.180 1.00 2.14 C ATOM 100 C GLU A 8 16.526 6.258 0.789 1.00 41.12 C ATOM 101 O GLU A 8 17.508 6.618 1.436 1.00 14.14 O ATOM 102 CB GLU A 8 16.407 3.785 0.426 1.00 33.22 C ATOM 103 CG GLU A 8 17.752 3.337 0.973 1.00 32.21 C ATOM 104 CD GLU A 8 18.820 3.255 -0.101 1.00 34.50 C ATOM 105 OE1 GLU A 8 19.140 4.304 -0.699 1.00 64.13 O ATOM 106 OE2 GLU A 8 19.335 2.144 -0.343 1.00 63.23 O1- ATOM 0 H GLU A 8 14.077 4.618 0.044 1.00 52.21 H new ATOM 0 HA GLU A 8 15.930 4.815 2.251 1.00 2.14 H new ATOM 0 HB2 GLU A 8 15.711 2.947 0.466 1.00 33.22 H new ATOM 0 HB3 GLU A 8 16.522 4.053 -0.624 1.00 33.22 H new ATOM 0 HG2 GLU A 8 18.074 4.032 1.749 1.00 32.21 H new ATOM 0 HG3 GLU A 8 17.641 2.361 1.445 1.00 32.21 H new HETATM 113 C MK8 A 9 16.151 9.297 0.225 1.00 25.34 C HETATM 114 N MK8 A 9 16.030 6.913 -0.250 1.00 50.02 N HETATM 115 O MK8 A 9 16.599 10.433 0.383 1.00 0.55 O HETATM 116 CA MK8 A 9 16.701 8.237 -0.726 1.00 0.45 C HETATM 117 CB MK8 A 9 16.369 8.569 -2.207 1.00 34.45 C HETATM 118 CD MK8 A 9 18.559 8.838 -3.575 1.00 11.14 C HETATM 119 CE MK8 A 9 19.860 8.122 -3.193 1.00 71.32 C HETATM 120 CG MK8 A 9 17.367 7.947 -3.216 1.00 3.13 C HETATM 121 CB1 MK8 A 9 18.228 8.176 -0.543 1.00 3.14 C HETATM 0 HB1B MK8 A 9 18.661 9.149 -0.775 1.00 3.14 H new HETATM 0 HB1A MK8 A 9 18.461 7.912 0.489 1.00 3.14 H new HETATM 0 HGA MK8 A 9 17.743 7.011 -2.803 1.00 3.13 H new HETATM 0 HG MK8 A 9 16.829 7.699 -4.131 1.00 3.13 H new HETATM 0 HEB MK8 A 9 19.864 7.922 -2.122 1.00 71.32 H new HETATM 0 HEA MK8 A 9 19.931 7.181 -3.738 1.00 71.32 H new HETATM 0 HE MK8 A 9 20.711 8.754 -3.447 1.00 71.32 H new HETATM 0 HDA MK8 A 9 18.487 9.790 -3.050 1.00 11.14 H new HETATM 0 HD MK8 A 9 18.553 9.061 -4.642 1.00 11.14 H new HETATM 0 HBA MK8 A 9 15.364 8.213 -2.435 1.00 34.45 H new HETATM 0 HB1 MK8 A 9 18.645 7.424 -1.213 1.00 3.14 H new HETATM 0 HB MK8 A 9 16.361 9.651 -2.336 1.00 34.45 H new ATOM 133 N TYR A 10 15.095 8.837 0.888 1.00 4.51 N ATOM 134 CA TYR A 10 14.385 9.660 1.859 1.00 72.41 C ATOM 135 C TYR A 10 15.016 9.538 3.243 1.00 3.43 C ATOM 136 O TYR A 10 14.645 10.255 4.172 1.00 44.45 O ATOM 137 CB TYR A 10 12.911 9.256 1.921 1.00 25.42 C ATOM 138 CG TYR A 10 12.090 10.100 2.870 1.00 11.52 C ATOM 139 CD1 TYR A 10 12.053 11.483 2.745 1.00 12.12 C ATOM 140 CD2 TYR A 10 11.351 9.515 3.890 1.00 72.52 C ATOM 141 CE1 TYR A 10 11.305 12.259 3.609 1.00 61.43 C ATOM 142 CE2 TYR A 10 10.599 10.282 4.759 1.00 51.21 C ATOM 143 CZ TYR A 10 10.580 11.654 4.614 1.00 74.31 C ATOM 144 OH TYR A 10 9.833 12.423 5.477 1.00 73.44 O ATOM 0 H TYR A 10 14.712 7.899 0.770 1.00 4.51 H new ATOM 0 HA TYR A 10 14.457 10.699 1.537 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.482 9.326 0.922 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.842 8.211 2.225 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.619 11.960 1.958 1.00 12.12 H new ATOM 0 HD2 TYR A 10 11.364 8.441 4.006 1.00 72.52 H new ATOM 0 HE1 TYR A 10 11.288 13.333 3.498 1.00 61.43 H new ATOM 0 HE2 TYR A 10 10.030 9.811 5.547 1.00 51.21 H new ATOM 0 HH TYR A 10 9.382 11.843 6.125 1.00 73.44 H new ATOM 154 N ARG A 11 15.972 8.624 3.371 1.00 51.35 N ATOM 155 CA ARG A 11 16.656 8.406 4.640 1.00 63.33 C ATOM 156 C ARG A 11 18.169 8.371 4.444 1.00 1.32 C ATOM 157 O ARG A 11 18.922 8.139 5.389 1.00 44.11 O ATOM 158 CB ARG A 11 16.184 7.099 5.280 1.00 53.45 C ATOM 159 CG ARG A 11 15.881 7.222 6.764 1.00 52.13 C ATOM 160 CD ARG A 11 16.952 6.550 7.609 1.00 63.34 C ATOM 161 NE ARG A 11 16.490 6.282 8.968 1.00 41.52 N ATOM 162 CZ ARG A 11 17.097 5.443 9.799 1.00 31.41 C ATOM 163 NH1 ARG A 11 18.186 4.794 9.412 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 16.616 5.253 11.021 1.00 54.13 N ATOM 0 H ARG A 11 16.291 8.022 2.611 1.00 51.35 H new ATOM 0 HA ARG A 11 16.412 9.236 5.302 1.00 63.33 H new ATOM 0 HB2 ARG A 11 15.289 6.753 4.763 1.00 53.45 H new ATOM 0 HB3 ARG A 11 16.950 6.337 5.136 1.00 53.45 H new ATOM 0 HG2 ARG A 11 15.809 8.275 7.036 1.00 52.13 H new ATOM 0 HG3 ARG A 11 14.912 6.771 6.977 1.00 52.13 H new ATOM 0 HD2 ARG A 11 17.252 5.614 7.137 1.00 63.34 H new ATOM 0 HD3 ARG A 11 17.836 7.186 7.646 1.00 63.34 H new ATOM 0 HE ARG A 11 15.655 6.766 9.297 1.00 41.52 H new ATOM 0 HH11 ARG A 11 18.560 4.939 8.474 1.00 41.22 H new ATOM 0 HH12 ARG A 11 18.650 4.150 10.052 1.00 41.22 H new ATOM 0 HH21 ARG A 11 15.779 5.752 11.323 1.00 54.13 H new ATOM 0 HH22 ARG A 11 17.083 4.608 11.658 1.00 54.13 H new ATOM 178 N ASN A 12 18.606 8.603 3.210 1.00 71.41 N ATOM 179 CA ASN A 12 20.028 8.596 2.890 1.00 4.45 C ATOM 180 C ASN A 12 20.422 9.863 2.136 1.00 12.30 C ATOM 181 O ASN A 12 21.556 10.318 2.273 1.00 31.22 O ATOM 182 CB ASN A 12 20.379 7.363 2.055 1.00 53.30 C ATOM 183 CG ASN A 12 21.741 6.795 2.406 1.00 24.40 C ATOM 184 OD1 ASN A 12 21.843 5.720 2.997 1.00 23.44 O ATOM 185 ND2 ASN A 12 22.794 7.518 2.043 1.00 15.33 N ATOM 0 H ASN A 12 17.996 8.798 2.416 1.00 71.41 H new ATOM 0 HA ASN A 12 20.585 8.563 3.826 1.00 4.45 H new ATOM 0 HB2 ASN A 12 19.619 6.597 2.207 1.00 53.30 H new ATOM 0 HB3 ASN A 12 20.360 7.626 0.997 1.00 53.30 H new ATOM 0 HD21 ASN A 12 23.736 7.188 2.253 1.00 15.33 H new ATOM 0 HD22 ASN A 12 22.661 8.404 1.555 1.00 15.33 H new HETATM 192 C MK8 A 13 19.230 12.819 1.424 1.00 74.23 C HETATM 193 N MK8 A 13 19.486 10.399 1.366 1.00 53.53 N HETATM 194 O MK8 A 13 19.788 13.885 1.681 1.00 22.31 O HETATM 195 CA MK8 A 13 19.793 11.695 0.557 1.00 43.22 C HETATM 196 CB MK8 A 13 19.144 11.679 -0.854 1.00 63.21 C HETATM 197 CD MK8 A 13 21.034 10.310 -1.993 1.00 71.31 C HETATM 198 CE MK8 A 13 21.016 9.674 -3.388 1.00 73.12 C HETATM 199 CG MK8 A 13 20.176 11.579 -2.006 1.00 33.31 C HETATM 200 CB1 MK8 A 13 21.311 11.911 0.421 1.00 61.42 C HETATM 0 HB1B MK8 A 13 21.501 12.877 -0.047 1.00 61.42 H new HETATM 0 HB1A MK8 A 13 21.771 11.890 1.409 1.00 61.42 H new HETATM 0 HGA MK8 A 13 19.645 11.631 -2.956 1.00 33.31 H new HETATM 0 HG MK8 A 13 20.835 12.446 -1.961 1.00 33.31 H new HETATM 0 HEB MK8 A 13 19.991 9.419 -3.659 1.00 73.12 H new HETATM 0 HEA MK8 A 13 21.418 10.380 -4.115 1.00 73.12 H new HETATM 0 HE MK8 A 13 21.625 8.770 -3.384 1.00 73.12 H new HETATM 0 HDA MK8 A 13 20.651 9.606 -1.254 1.00 71.31 H new HETATM 0 HD MK8 A 13 22.057 10.551 -1.704 1.00 71.31 H new HETATM 0 HBA MK8 A 13 18.455 10.837 -0.919 1.00 63.21 H new HETATM 0 HB1 MK8 A 13 21.737 11.119 -0.195 1.00 61.42 H new HETATM 0 HB MK8 A 13 18.553 12.585 -0.984 1.00 63.21 H new ATOM 212 N TYR A 14 18.025 12.503 1.885 1.00 55.20 N ATOM 213 CA TYR A 14 17.271 13.413 2.738 1.00 60.40 C ATOM 214 C TYR A 14 17.941 13.564 4.101 1.00 64.30 C ATOM 215 O TYR A 14 17.879 14.625 4.723 1.00 13.10 O ATOM 216 CB TYR A 14 15.837 12.910 2.915 1.00 14.01 C ATOM 217 CG TYR A 14 14.786 13.934 2.552 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.583 14.311 1.231 1.00 61.33 C ATOM 219 CD2 TYR A 14 13.996 14.525 3.531 1.00 52.21 C ATOM 220 CE1 TYR A 14 13.624 15.247 0.894 1.00 74.34 C ATOM 221 CE2 TYR A 14 13.034 15.461 3.204 1.00 54.41 C ATOM 222 CZ TYR A 14 12.852 15.819 1.884 1.00 25.14 C ATOM 223 OH TYR A 14 11.895 16.751 1.553 1.00 44.30 O ATOM 0 H TYR A 14 17.550 11.624 1.682 1.00 55.20 H new ATOM 0 HA TYR A 14 17.249 14.389 2.254 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.694 12.022 2.300 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.693 12.606 3.952 1.00 14.01 H new ATOM 0 HD1 TYR A 14 15.185 13.865 0.453 1.00 61.33 H new ATOM 0 HD2 TYR A 14 14.137 14.248 4.565 1.00 52.21 H new ATOM 0 HE1 TYR A 14 13.480 15.529 -0.138 1.00 74.34 H new ATOM 0 HE2 TYR A 14 12.428 15.910 3.977 1.00 54.41 H new ATOM 0 HH TYR A 14 11.439 17.055 2.366 1.00 44.30 H new ATOM 233 N THR A 15 18.583 12.494 4.559 1.00 1.21 N ATOM 234 CA THR A 15 19.264 12.505 5.847 1.00 54.32 C ATOM 235 C THR A 15 20.591 13.251 5.761 1.00 44.11 C ATOM 236 O THR A 15 21.117 13.720 6.770 1.00 53.11 O ATOM 237 CB THR A 15 19.525 11.075 6.357 1.00 53.12 C ATOM 238 OG1 THR A 15 18.284 10.382 6.527 1.00 35.51 O ATOM 239 CG2 THR A 15 20.283 11.100 7.675 1.00 72.31 C ATOM 0 H THR A 15 18.645 11.609 4.057 1.00 1.21 H new ATOM 0 HA THR A 15 18.606 13.019 6.548 1.00 54.32 H new ATOM 0 HB THR A 15 20.133 10.554 5.617 1.00 53.12 H new ATOM 0 HG1 THR A 15 18.443 9.415 6.504 1.00 35.51 H new ATOM 0 HG21 THR A 15 20.455 10.079 8.015 1.00 72.31 H new ATOM 0 HG22 THR A 15 21.240 11.602 7.535 1.00 72.31 H new ATOM 0 HG23 THR A 15 19.697 11.637 8.421 1.00 72.31 H new ATOM 247 N MET A 16 21.127 13.358 4.549 1.00 71.45 N ATOM 248 CA MET A 16 22.392 14.050 4.332 1.00 44.15 C ATOM 249 C MET A 16 22.169 15.549 4.157 1.00 22.24 C ATOM 250 O MET A 16 23.063 16.354 4.415 1.00 32.53 O ATOM 251 CB MET A 16 23.104 13.482 3.102 1.00 44.42 C ATOM 252 CG MET A 16 24.601 13.744 3.092 1.00 75.13 C ATOM 253 SD MET A 16 25.572 12.225 3.078 1.00 30.21 S ATOM 254 CE MET A 16 25.943 12.043 4.821 1.00 45.23 C ATOM 0 H MET A 16 20.705 12.975 3.703 1.00 71.45 H new ATOM 0 HA MET A 16 23.018 13.894 5.210 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.931 12.407 3.057 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.662 13.914 2.204 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.855 14.341 2.216 1.00 75.13 H new ATOM 0 HG3 MET A 16 24.869 14.334 3.969 1.00 75.13 H new ATOM 0 HE1 MET A 16 26.541 11.145 4.974 1.00 45.23 H new ATOM 0 HE2 MET A 16 26.501 12.913 5.167 1.00 45.23 H new ATOM 0 HE3 MET A 16 25.013 11.960 5.384 1.00 45.23 H new ATOM 264 N VAL A 17 20.969 15.917 3.717 1.00 10.14 N ATOM 265 CA VAL A 17 20.629 17.319 3.508 1.00 20.15 C ATOM 266 C VAL A 17 20.317 18.011 4.830 1.00 65.23 C ATOM 267 O VAL A 17 20.695 19.164 5.045 1.00 73.41 O ATOM 268 CB VAL A 17 19.420 17.469 2.565 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.100 18.938 2.337 1.00 21.33 C ATOM 270 CG2 VAL A 17 19.684 16.761 1.245 1.00 4.15 C ATOM 0 H VAL A 17 20.217 15.263 3.499 1.00 10.14 H new ATOM 0 HA VAL A 17 21.498 17.791 3.050 1.00 20.15 H new ATOM 0 HB VAL A 17 18.554 17.002 3.035 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.243 19.024 1.669 1.00 21.33 H new ATOM 0 HG12 VAL A 17 18.865 19.412 3.290 1.00 21.33 H new ATOM 0 HG13 VAL A 17 19.962 19.433 1.888 1.00 21.33 H new ATOM 0 HG21 VAL A 17 18.820 16.877 0.591 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.562 17.197 0.768 1.00 4.15 H new ATOM 0 HG23 VAL A 17 19.860 15.701 1.429 1.00 4.15 H new ATOM 280 N LEU A 18 19.625 17.301 5.715 1.00 4.52 N ATOM 281 CA LEU A 18 19.262 17.846 7.018 1.00 41.03 C ATOM 282 C LEU A 18 20.472 17.894 7.945 1.00 50.02 C ATOM 283 O LEU A 18 20.568 18.762 8.813 1.00 24.12 O ATOM 284 CB LEU A 18 18.152 17.006 7.653 1.00 31.12 C ATOM 285 CG LEU A 18 18.604 15.748 8.394 1.00 73.10 C ATOM 286 CD1 LEU A 18 18.871 16.058 9.859 1.00 11.04 C ATOM 287 CD2 LEU A 18 17.562 14.647 8.261 1.00 32.11 C ATOM 0 H LEU A 18 19.304 16.346 5.553 1.00 4.52 H new ATOM 0 HA LEU A 18 18.900 18.864 6.870 1.00 41.03 H new ATOM 0 HB2 LEU A 18 17.601 17.636 8.351 1.00 31.12 H new ATOM 0 HB3 LEU A 18 17.454 16.711 6.870 1.00 31.12 H new ATOM 0 HG LEU A 18 19.533 15.398 7.943 1.00 73.10 H new ATOM 0 HD11 LEU A 18 19.192 15.150 10.370 1.00 11.04 H new ATOM 0 HD12 LEU A 18 19.654 16.813 9.934 1.00 11.04 H new ATOM 0 HD13 LEU A 18 17.959 16.433 10.324 1.00 11.04 H new ATOM 0 HD21 LEU A 18 17.901 13.759 8.795 1.00 32.11 H new ATOM 0 HD22 LEU A 18 16.617 14.987 8.685 1.00 32.11 H new ATOM 0 HD23 LEU A 18 17.421 14.405 7.208 1.00 32.11 H new ATOM 299 N HIS A 19 21.396 16.958 7.753 1.00 44.42 N ATOM 300 CA HIS A 19 22.603 16.895 8.570 1.00 25.20 C ATOM 301 C HIS A 19 23.557 18.033 8.218 1.00 24.21 C ATOM 302 O HIS A 19 23.977 18.797 9.087 1.00 35.45 O ATOM 303 CB HIS A 19 23.303 15.550 8.380 1.00 24.15 C ATOM 304 CG HIS A 19 24.716 15.535 8.876 1.00 62.05 C ATOM 305 ND1 HIS A 19 25.777 16.023 8.143 1.00 40.34 N ATOM 306 CD2 HIS A 19 25.241 15.088 10.041 1.00 65.14 C ATOM 307 CE1 HIS A 19 26.893 15.876 8.834 1.00 32.12 C ATOM 308 NE2 HIS A 19 26.595 15.311 9.990 1.00 33.43 N ATOM 0 H HIS A 19 21.332 16.233 7.039 1.00 44.42 H new ATOM 0 HA HIS A 19 22.311 16.999 9.615 1.00 25.20 H new ATOM 0 HB2 HIS A 19 22.736 14.778 8.900 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.296 15.292 7.321 1.00 24.15 H new ATOM 0 HD2 HIS A 19 24.696 14.639 10.859 1.00 65.14 H new ATOM 0 HE1 HIS A 19 27.881 16.168 8.509 1.00 32.12 H new ATOM 0 HE2 HIS A 19 27.262 15.078 10.725 1.00 33.43 H new ATOM 316 N LYS A 20 23.896 18.139 6.938 1.00 42.41 N ATOM 317 CA LYS A 20 24.800 19.183 6.469 1.00 10.32 C ATOM 318 C LYS A 20 24.134 20.553 6.543 1.00 42.20 C ATOM 319 O LYS A 20 23.057 20.700 7.122 1.00 11.34 O ATOM 320 CB LYS A 20 25.243 18.896 5.033 1.00 1.54 C ATOM 321 CG LYS A 20 25.984 20.052 4.382 1.00 31.54 C ATOM 322 CD LYS A 20 25.169 20.677 3.263 1.00 5.02 C ATOM 323 CE LYS A 20 24.412 21.905 3.743 1.00 70.12 C ATOM 324 NZ LYS A 20 24.317 22.948 2.684 1.00 44.12 N1+ ATOM 0 H LYS A 20 23.558 17.514 6.206 1.00 42.41 H new ATOM 0 HA LYS A 20 25.676 19.189 7.118 1.00 10.32 H new ATOM 0 HB2 LYS A 20 25.885 18.015 5.029 1.00 1.54 H new ATOM 0 HB3 LYS A 20 24.366 18.654 4.433 1.00 1.54 H new ATOM 0 HG2 LYS A 20 26.212 20.808 5.133 1.00 31.54 H new ATOM 0 HG3 LYS A 20 26.936 19.698 3.986 1.00 31.54 H new ATOM 0 HD2 LYS A 20 25.830 20.954 2.441 1.00 5.02 H new ATOM 0 HD3 LYS A 20 24.464 19.944 2.872 1.00 5.02 H new ATOM 0 HE2 LYS A 20 23.410 21.614 4.057 1.00 70.12 H new ATOM 0 HE3 LYS A 20 24.912 22.321 4.618 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 23.794 23.769 3.051 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 25.273 23.245 2.402 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 23.818 22.560 1.858 1.00 44.12 H new TER 338 LYS A 20