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= -0.4 X(o=-0.4,f=-0.18) 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= -2.58 K(o=-2.6,f=-3.4!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 158:sc= 0.711 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.389 K(o=-0.39,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 6.272 4.565 -3.726 1.00 42.35 N ATOM 2 CA ASN A 1 5.470 4.107 -2.597 1.00 1.41 C ATOM 3 C ASN A 1 5.072 2.645 -2.770 1.00 22.42 C ATOM 4 O ASN A 1 3.894 2.297 -2.690 1.00 4.11 O ATOM 5 CB ASN A 1 4.218 4.974 -2.450 1.00 55.42 C ATOM 6 CG ASN A 1 3.493 4.726 -1.141 1.00 22.13 C ATOM 7 OD1 ASN A 1 3.971 5.107 -0.073 1.00 64.34 O ATOM 8 ND2 ASN A 1 2.333 4.084 -1.220 1.00 43.52 N ATOM 0 H1 ASN A 1 6.531 5.562 -3.586 1.00 42.35 H new ATOM 0 H2 ASN A 1 7.136 3.989 -3.795 1.00 42.35 H new ATOM 0 H3 ASN A 1 5.722 4.470 -4.604 1.00 42.35 H new ATOM 0 HA ASN A 1 6.074 4.196 -1.694 1.00 1.41 H new ATOM 0 HB2 ASN A 1 4.498 6.025 -2.513 1.00 55.42 H new ATOM 0 HB3 ASN A 1 3.541 4.774 -3.281 1.00 55.42 H new ATOM 0 HD21 ASN A 1 1.800 3.888 -0.373 1.00 43.52 H new ATOM 0 HD22 ASN A 1 1.975 3.787 -2.128 1.00 43.52 H new ATOM 15 N SER A 2 6.064 1.792 -3.007 1.00 63.42 N ATOM 16 CA SER A 2 5.817 0.367 -3.195 1.00 62.51 C ATOM 17 C SER A 2 6.991 -0.460 -2.678 1.00 61.33 C ATOM 18 O SER A 2 6.835 -1.286 -1.780 1.00 72.40 O ATOM 19 CB SER A 2 5.575 0.060 -4.674 1.00 64.13 C ATOM 20 OG SER A 2 4.544 -0.900 -4.833 1.00 11.32 O ATOM 0 H SER A 2 7.045 2.063 -3.073 1.00 63.42 H new ATOM 0 HA SER A 2 4.927 0.099 -2.626 1.00 62.51 H new ATOM 0 HB2 SER A 2 5.307 0.976 -5.200 1.00 64.13 H new ATOM 0 HB3 SER A 2 6.495 -0.311 -5.127 1.00 64.13 H new ATOM 0 HG SER A 2 4.407 -1.078 -5.787 1.00 11.32 H new ATOM 26 N GLY A 3 8.168 -0.230 -3.253 1.00 75.13 N ATOM 27 CA GLY A 3 9.351 -0.961 -2.838 1.00 44.33 C ATOM 28 C GLY A 3 9.973 -0.390 -1.579 1.00 34.01 C ATOM 29 O GLY A 3 9.384 -0.459 -0.500 1.00 30.24 O ATOM 0 H GLY A 3 8.323 0.449 -3.998 1.00 75.13 H new ATOM 0 HA2 GLY A 3 9.088 -2.005 -2.668 1.00 44.33 H new ATOM 0 HA3 GLY A 3 10.086 -0.944 -3.643 1.00 44.33 H new ATOM 33 N LEU A 4 11.168 0.175 -1.716 1.00 4.43 N ATOM 34 CA LEU A 4 11.873 0.759 -0.580 1.00 3.22 C ATOM 35 C LEU A 4 12.998 1.675 -1.049 1.00 14.40 C ATOM 36 O LEU A 4 13.984 1.877 -0.341 1.00 31.12 O ATOM 37 CB LEU A 4 12.439 -0.344 0.316 1.00 54.21 C ATOM 38 CG LEU A 4 12.971 -1.585 -0.401 1.00 74.04 C ATOM 39 CD1 LEU A 4 14.370 -1.926 0.089 1.00 64.33 C ATOM 40 CD2 LEU A 4 12.031 -2.764 -0.198 1.00 33.12 C ATOM 0 H LEU A 4 11.669 0.241 -2.602 1.00 4.43 H new ATOM 0 HA LEU A 4 11.160 1.353 -0.009 1.00 3.22 H new ATOM 0 HB2 LEU A 4 13.246 0.080 0.914 1.00 54.21 H new ATOM 0 HB3 LEU A 4 11.659 -0.657 1.010 1.00 54.21 H new ATOM 0 HG LEU A 4 13.024 -1.369 -1.468 1.00 74.04 H new ATOM 0 HD11 LEU A 4 14.732 -2.812 -0.432 1.00 64.33 H new ATOM 0 HD12 LEU A 4 15.039 -1.089 -0.110 1.00 64.33 H new ATOM 0 HD13 LEU A 4 14.342 -2.122 1.161 1.00 64.33 H new ATOM 0 HD21 LEU A 4 12.426 -3.638 -0.716 1.00 33.12 H new ATOM 0 HD22 LEU A 4 11.944 -2.981 0.867 1.00 33.12 H new ATOM 0 HD23 LEU A 4 11.048 -2.519 -0.599 1.00 33.12 H new ATOM 52 N SER A 5 12.841 2.230 -2.247 1.00 51.14 N ATOM 53 CA SER A 5 13.844 3.124 -2.813 1.00 32.31 C ATOM 54 C SER A 5 13.571 4.571 -2.411 1.00 4.00 C ATOM 55 O SER A 5 14.496 5.360 -2.221 1.00 12.40 O ATOM 56 CB SER A 5 13.866 3.002 -4.337 1.00 43.22 C ATOM 57 OG SER A 5 12.580 3.235 -4.886 1.00 74.42 O ATOM 0 H SER A 5 12.029 2.076 -2.844 1.00 51.14 H new ATOM 0 HA SER A 5 14.818 2.833 -2.419 1.00 32.31 H new ATOM 0 HB2 SER A 5 14.577 3.717 -4.752 1.00 43.22 H new ATOM 0 HB3 SER A 5 14.211 2.008 -4.620 1.00 43.22 H new ATOM 0 HG SER A 5 12.621 3.153 -5.862 1.00 74.42 H new ATOM 63 N PHE A 6 12.293 4.911 -2.282 1.00 21.44 N ATOM 64 CA PHE A 6 11.895 6.262 -1.904 1.00 21.02 C ATOM 65 C PHE A 6 12.217 6.533 -0.437 1.00 54.33 C ATOM 66 O PHE A 6 12.693 7.611 -0.085 1.00 50.11 O ATOM 67 CB PHE A 6 10.400 6.466 -2.156 1.00 55.11 C ATOM 68 CG PHE A 6 10.098 7.120 -3.474 1.00 34.30 C ATOM 69 CD1 PHE A 6 10.237 6.416 -4.660 1.00 71.13 C ATOM 70 CD2 PHE A 6 9.675 8.438 -3.528 1.00 53.22 C ATOM 71 CE1 PHE A 6 9.961 7.016 -5.874 1.00 20.43 C ATOM 72 CE2 PHE A 6 9.397 9.043 -4.739 1.00 2.21 C ATOM 73 CZ PHE A 6 9.539 8.331 -5.914 1.00 64.52 C ATOM 0 H PHE A 6 11.515 4.269 -2.434 1.00 21.44 H new ATOM 0 HA PHE A 6 12.458 6.965 -2.518 1.00 21.02 H new ATOM 0 HB2 PHE A 6 9.898 5.499 -2.116 1.00 55.11 H new ATOM 0 HB3 PHE A 6 9.984 7.075 -1.353 1.00 55.11 H new ATOM 0 HD1 PHE A 6 10.565 5.387 -4.635 1.00 71.13 H new ATOM 0 HD2 PHE A 6 9.561 9.000 -2.613 1.00 53.22 H new ATOM 0 HE1 PHE A 6 10.075 6.457 -6.791 1.00 20.43 H new ATOM 0 HE2 PHE A 6 9.069 10.072 -4.767 1.00 2.21 H new ATOM 0 HZ PHE A 6 9.321 8.801 -6.862 1.00 64.52 H new ATOM 83 N GLU A 7 11.952 5.545 0.413 1.00 2.45 N ATOM 84 CA GLU A 7 12.211 5.678 1.841 1.00 2.34 C ATOM 85 C GLU A 7 13.711 5.684 2.124 1.00 23.12 C ATOM 86 O GLU A 7 14.161 6.232 3.129 1.00 25.12 O ATOM 87 CB GLU A 7 11.541 4.538 2.612 1.00 52.24 C ATOM 88 CG GLU A 7 10.035 4.695 2.742 1.00 54.23 C ATOM 89 CD GLU A 7 9.621 5.243 4.094 1.00 23.11 C ATOM 90 OE1 GLU A 7 9.659 6.479 4.270 1.00 13.12 O1- ATOM 91 OE2 GLU A 7 9.257 4.436 4.975 1.00 12.41 O ATOM 0 H GLU A 7 11.559 4.645 0.137 1.00 2.45 H new ATOM 0 HA GLU A 7 11.792 6.628 2.173 1.00 2.34 H new ATOM 0 HB2 GLU A 7 11.758 3.595 2.111 1.00 52.24 H new ATOM 0 HB3 GLU A 7 11.979 4.477 3.608 1.00 52.24 H new ATOM 0 HG2 GLU A 7 9.674 5.361 1.958 1.00 54.23 H new ATOM 0 HG3 GLU A 7 9.558 3.728 2.584 1.00 54.23 H new ATOM 98 N GLU A 8 14.478 5.070 1.228 1.00 52.21 N ATOM 99 CA GLU A 8 15.927 5.004 1.382 1.00 2.14 C ATOM 100 C GLU A 8 16.579 6.319 0.966 1.00 41.12 C ATOM 101 O GLU A 8 17.599 6.695 1.540 1.00 14.14 O ATOM 102 CB GLU A 8 16.498 3.853 0.551 1.00 33.22 C ATOM 103 CG GLU A 8 16.873 2.634 1.376 1.00 32.21 C ATOM 104 CD GLU A 8 17.228 1.436 0.517 1.00 34.50 C ATOM 105 OE1 GLU A 8 18.234 1.511 -0.219 1.00 64.13 O ATOM 106 OE2 GLU A 8 16.501 0.423 0.581 1.00 63.23 O1- ATOM 0 H GLU A 8 14.121 4.612 0.389 1.00 52.21 H new ATOM 0 HA GLU A 8 16.147 4.827 2.435 1.00 2.14 H new ATOM 0 HB2 GLU A 8 15.765 3.561 -0.201 1.00 33.22 H new ATOM 0 HB3 GLU A 8 17.380 4.205 0.016 1.00 33.22 H new ATOM 0 HG2 GLU A 8 17.719 2.880 2.017 1.00 32.21 H new ATOM 0 HG3 GLU A 8 16.042 2.373 2.031 1.00 32.21 H new HETATM 113 C MK8 A 9 16.061 9.360 0.501 1.00 25.34 C HETATM 114 N MK8 A 9 15.982 6.983 -0.014 1.00 50.02 N HETATM 115 O MK8 A 9 16.482 10.507 0.649 1.00 0.55 O HETATM 116 CA MK8 A 9 16.573 8.337 -0.509 1.00 0.45 C HETATM 117 CB MK8 A 9 16.124 8.684 -1.955 1.00 34.45 C HETATM 118 CD MK8 A 9 18.202 9.001 -3.479 1.00 11.14 C HETATM 119 CE MK8 A 9 19.537 8.304 -3.185 1.00 71.32 C HETATM 120 CG MK8 A 9 17.051 8.090 -3.046 1.00 3.13 C HETATM 121 CB1 MK8 A 9 18.111 8.322 -0.438 1.00 3.14 C HETATM 0 HB1B MK8 A 9 18.496 9.313 -0.680 1.00 3.14 H new HETATM 0 HB1A MK8 A 9 18.426 8.046 0.568 1.00 3.14 H new HETATM 0 HGA MK8 A 9 17.468 7.153 -2.677 1.00 3.13 H new HETATM 0 HG MK8 A 9 16.449 7.848 -3.922 1.00 3.13 H new HETATM 0 HEB MK8 A 9 19.614 8.101 -2.117 1.00 71.32 H new HETATM 0 HEA MK8 A 9 19.587 7.365 -3.737 1.00 71.32 H new HETATM 0 HE MK8 A 9 20.360 8.950 -3.492 1.00 71.32 H new HETATM 0 HDA MK8 A 9 18.149 9.951 -2.947 1.00 11.14 H new HETATM 0 HD MK8 A 9 18.123 9.226 -4.542 1.00 11.14 H new HETATM 0 HBA MK8 A 9 15.110 8.316 -2.111 1.00 34.45 H new HETATM 0 HB1 MK8 A 9 18.501 7.597 -1.152 1.00 3.14 H new HETATM 0 HB MK8 A 9 16.091 9.768 -2.067 1.00 34.45 H new ATOM 133 N TYR A 10 15.072 8.853 1.229 1.00 4.51 N ATOM 134 CA TYR A 10 14.409 9.634 2.266 1.00 72.41 C ATOM 135 C TYR A 10 15.115 9.470 3.608 1.00 3.43 C ATOM 136 O TYR A 10 14.750 10.106 4.597 1.00 44.45 O ATOM 137 CB TYR A 10 12.944 9.212 2.394 1.00 25.42 C ATOM 138 CG TYR A 10 12.155 10.051 3.374 1.00 11.52 C ATOM 139 CD1 TYR A 10 12.256 11.436 3.373 1.00 12.12 C ATOM 140 CD2 TYR A 10 11.307 9.457 4.301 1.00 72.52 C ATOM 141 CE1 TYR A 10 11.538 12.206 4.267 1.00 61.43 C ATOM 142 CE2 TYR A 10 10.584 10.219 5.198 1.00 51.21 C ATOM 143 CZ TYR A 10 10.703 11.593 5.178 1.00 74.31 C ATOM 144 OH TYR A 10 9.985 12.356 6.069 1.00 73.44 O ATOM 0 H TYR A 10 14.712 7.905 1.120 1.00 4.51 H new ATOM 0 HA TYR A 10 14.455 10.684 1.978 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.471 9.272 1.414 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.901 8.168 2.705 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.908 11.920 2.660 1.00 12.12 H new ATOM 0 HD2 TYR A 10 11.212 8.381 4.320 1.00 72.52 H new ATOM 0 HE1 TYR A 10 11.630 13.282 4.253 1.00 61.43 H new ATOM 0 HE2 TYR A 10 9.929 9.741 5.911 1.00 51.21 H new ATOM 0 HH TYR A 10 9.445 11.771 6.640 1.00 73.44 H new ATOM 154 N ARG A 11 16.130 8.613 3.634 1.00 51.35 N ATOM 155 CA ARG A 11 16.889 8.364 4.854 1.00 63.33 C ATOM 156 C ARG A 11 18.389 8.407 4.579 1.00 1.32 C ATOM 157 O ARG A 11 19.202 8.214 5.483 1.00 44.11 O ATOM 158 CB ARG A 11 16.508 7.007 5.449 1.00 53.45 C ATOM 159 CG ARG A 11 16.706 6.924 6.953 1.00 52.13 C ATOM 160 CD ARG A 11 16.457 5.516 7.472 1.00 63.34 C ATOM 161 NE ARG A 11 15.646 5.516 8.686 1.00 41.52 N ATOM 162 CZ ARG A 11 15.220 4.409 9.285 1.00 31.41 C ATOM 163 NH1 ARG A 11 15.528 3.220 8.785 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 14.485 4.490 10.387 1.00 54.13 N ATOM 0 H ARG A 11 16.446 8.079 2.824 1.00 51.35 H new ATOM 0 HA ARG A 11 16.645 9.149 5.570 1.00 63.33 H new ATOM 0 HB2 ARG A 11 15.464 6.798 5.217 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.103 6.230 4.969 1.00 53.45 H new ATOM 0 HG2 ARG A 11 17.721 7.231 7.205 1.00 52.13 H new ATOM 0 HG3 ARG A 11 16.030 7.620 7.449 1.00 52.13 H new ATOM 0 HD2 ARG A 11 15.957 4.929 6.702 1.00 63.34 H new ATOM 0 HD3 ARG A 11 17.412 5.030 7.674 1.00 63.34 H new ATOM 0 HE ARG A 11 15.393 6.415 9.097 1.00 41.52 H new ATOM 0 HH11 ARG A 11 16.093 3.154 7.939 1.00 41.22 H new ATOM 0 HH12 ARG A 11 15.200 2.372 9.247 1.00 41.22 H new ATOM 0 HH21 ARG A 11 14.247 5.403 10.775 1.00 54.13 H new ATOM 0 HH22 ARG A 11 14.159 3.640 10.846 1.00 54.13 H new ATOM 178 N ASN A 12 18.749 8.661 3.325 1.00 71.41 N ATOM 179 CA ASN A 12 20.152 8.728 2.931 1.00 4.45 C ATOM 180 C ASN A 12 20.439 10.013 2.161 1.00 12.30 C ATOM 181 O ASN A 12 21.565 10.506 2.210 1.00 31.22 O ATOM 182 CB ASN A 12 20.521 7.514 2.076 1.00 53.30 C ATOM 183 CG ASN A 12 20.051 6.210 2.689 1.00 24.40 C ATOM 184 OD1 ASN A 12 19.847 6.118 3.900 1.00 23.44 O ATOM 185 ND2 ASN A 12 19.878 5.192 1.854 1.00 15.33 N ATOM 0 H ASN A 12 18.089 8.824 2.564 1.00 71.41 H new ATOM 0 HA ASN A 12 20.759 8.724 3.836 1.00 4.45 H new ATOM 0 HB2 ASN A 12 20.082 7.625 1.084 1.00 53.30 H new ATOM 0 HB3 ASN A 12 21.603 7.481 1.944 1.00 53.30 H new ATOM 0 HD21 ASN A 12 19.564 4.289 2.209 1.00 15.33 H new ATOM 0 HD22 ASN A 12 20.059 5.313 0.858 1.00 15.33 H new HETATM 192 C MK8 A 13 19.086 12.930 1.574 1.00 74.23 C HETATM 193 N MK8 A 13 19.427 10.522 1.474 1.00 53.53 N HETATM 194 O MK8 A 13 19.622 14.015 1.799 1.00 22.31 O HETATM 195 CA MK8 A 13 19.623 11.834 0.657 1.00 43.22 C HETATM 196 CB MK8 A 13 18.869 11.802 -0.701 1.00 63.21 C HETATM 197 CD MK8 A 13 20.731 10.557 -2.015 1.00 71.31 C HETATM 198 CE MK8 A 13 20.653 9.965 -3.427 1.00 73.12 C HETATM 199 CG MK8 A 13 19.814 11.780 -1.929 1.00 33.31 C HETATM 200 CB1 MK8 A 13 21.118 12.108 0.409 1.00 61.42 C HETATM 0 HB1B MK8 A 13 21.236 13.083 -0.063 1.00 61.42 H new HETATM 0 HB1A MK8 A 13 21.652 12.098 1.359 1.00 61.42 H new HETATM 0 HGA MK8 A 13 19.210 11.827 -2.835 1.00 33.31 H new HETATM 0 HG MK8 A 13 20.431 12.678 -1.910 1.00 33.31 H new HETATM 0 HEB MK8 A 13 19.626 9.667 -3.641 1.00 73.12 H new HETATM 0 HEA MK8 A 13 20.972 10.713 -4.153 1.00 73.12 H new HETATM 0 HE MK8 A 13 21.305 9.094 -3.493 1.00 73.12 H new HETATM 0 HDA MK8 A 13 20.432 9.811 -1.278 1.00 71.31 H new HETATM 0 HD MK8 A 13 21.758 10.841 -1.783 1.00 71.31 H new HETATM 0 HBA MK8 A 13 18.226 10.922 -0.731 1.00 63.21 H new HETATM 0 HB1 MK8 A 13 21.526 11.337 -0.245 1.00 61.42 H new HETATM 0 HB MK8 A 13 18.219 12.674 -0.768 1.00 63.21 H new ATOM 212 N TYR A 14 17.932 12.566 2.122 1.00 55.20 N ATOM 213 CA TYR A 14 17.211 13.442 3.038 1.00 60.40 C ATOM 214 C TYR A 14 17.980 13.616 4.344 1.00 64.30 C ATOM 215 O TYR A 14 17.924 14.671 4.977 1.00 13.10 O ATOM 216 CB TYR A 14 15.818 12.879 3.325 1.00 14.01 C ATOM 217 CG TYR A 14 14.694 13.789 2.883 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.284 13.825 1.556 1.00 61.33 C ATOM 219 CD2 TYR A 14 14.042 14.612 3.793 1.00 52.21 C ATOM 220 CE1 TYR A 14 13.259 14.656 1.148 1.00 74.34 C ATOM 221 CE2 TYR A 14 13.014 15.445 3.394 1.00 54.41 C ATOM 222 CZ TYR A 14 12.627 15.463 2.071 1.00 25.14 C ATOM 223 OH TYR A 14 11.604 16.291 1.669 1.00 44.30 O ATOM 0 H TYR A 14 17.476 11.670 1.948 1.00 55.20 H new ATOM 0 HA TYR A 14 17.111 14.418 2.563 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.714 11.917 2.823 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.724 12.693 4.395 1.00 14.01 H new ATOM 0 HD1 TYR A 14 14.775 13.193 0.831 1.00 61.33 H new ATOM 0 HD2 TYR A 14 14.344 14.601 4.830 1.00 52.21 H new ATOM 0 HE1 TYR A 14 12.954 14.674 0.112 1.00 74.34 H new ATOM 0 HE2 TYR A 14 12.517 16.078 4.114 1.00 54.41 H new ATOM 0 HH TYR A 14 11.266 16.791 2.441 1.00 44.30 H new ATOM 233 N THR A 15 18.701 12.572 4.742 1.00 1.21 N ATOM 234 CA THR A 15 19.482 12.607 5.972 1.00 54.32 C ATOM 235 C THR A 15 20.764 13.412 5.787 1.00 44.11 C ATOM 236 O THR A 15 21.344 13.904 6.754 1.00 53.11 O ATOM 237 CB THR A 15 19.845 11.188 6.448 1.00 53.12 C ATOM 238 OG1 THR A 15 18.653 10.439 6.709 1.00 35.51 O ATOM 239 CG2 THR A 15 20.702 11.240 7.703 1.00 72.31 C ATOM 0 H THR A 15 18.760 11.692 4.230 1.00 1.21 H new ATOM 0 HA THR A 15 18.860 13.088 6.727 1.00 54.32 H new ATOM 0 HB THR A 15 20.415 10.699 5.658 1.00 53.12 H new ATOM 0 HG1 THR A 15 18.852 9.481 6.663 1.00 35.51 H new ATOM 0 HG21 THR A 15 20.945 10.226 8.020 1.00 72.31 H new ATOM 0 HG22 THR A 15 21.622 11.785 7.493 1.00 72.31 H new ATOM 0 HG23 THR A 15 20.154 11.746 8.497 1.00 72.31 H new ATOM 247 N MET A 16 21.199 13.543 4.538 1.00 71.45 N ATOM 248 CA MET A 16 22.412 14.290 4.227 1.00 44.15 C ATOM 249 C MET A 16 22.111 15.779 4.082 1.00 22.24 C ATOM 250 O MET A 16 22.988 16.621 4.275 1.00 32.53 O ATOM 251 CB MET A 16 23.048 13.760 2.940 1.00 44.42 C ATOM 252 CG MET A 16 24.532 14.068 2.824 1.00 75.13 C ATOM 253 SD MET A 16 25.108 14.076 1.115 1.00 30.21 S ATOM 254 CE MET A 16 26.732 13.344 1.302 1.00 45.23 C ATOM 0 H MET A 16 20.730 13.142 3.726 1.00 71.45 H new ATOM 0 HA MET A 16 23.112 14.156 5.052 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.904 12.681 2.891 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.528 14.190 2.084 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.734 15.039 3.276 1.00 75.13 H new ATOM 0 HG3 MET A 16 25.098 13.329 3.391 1.00 75.13 H new ATOM 0 HE1 MET A 16 27.217 13.281 0.328 1.00 45.23 H new ATOM 0 HE2 MET A 16 27.335 13.961 1.968 1.00 45.23 H new ATOM 0 HE3 MET A 16 26.634 12.344 1.724 1.00 45.23 H new ATOM 264 N VAL A 17 20.866 16.096 3.742 1.00 10.14 N ATOM 265 CA VAL A 17 20.449 17.483 3.572 1.00 20.15 C ATOM 266 C VAL A 17 20.215 18.155 4.921 1.00 65.23 C ATOM 267 O VAL A 17 20.561 19.321 5.114 1.00 73.41 O ATOM 268 CB VAL A 17 19.163 17.584 2.731 1.00 64.22 C ATOM 269 CG1 VAL A 17 18.748 19.038 2.563 1.00 21.33 C ATOM 270 CG2 VAL A 17 19.359 16.917 1.378 1.00 4.15 C ATOM 0 H VAL A 17 20.128 15.411 3.579 1.00 10.14 H new ATOM 0 HA VAL A 17 21.257 17.995 3.049 1.00 20.15 H new ATOM 0 HB VAL A 17 18.363 17.061 3.256 1.00 64.22 H new ATOM 0 HG11 VAL A 17 17.837 19.090 1.966 1.00 21.33 H new ATOM 0 HG12 VAL A 17 18.565 19.480 3.543 1.00 21.33 H new ATOM 0 HG13 VAL A 17 19.543 19.588 2.060 1.00 21.33 H new ATOM 0 HG21 VAL A 17 18.441 16.997 0.796 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.171 17.410 0.844 1.00 4.15 H new ATOM 0 HG23 VAL A 17 19.606 15.865 1.523 1.00 4.15 H new ATOM 280 N LEU A 18 19.627 17.412 5.851 1.00 4.52 N ATOM 281 CA LEU A 18 19.346 17.936 7.184 1.00 41.03 C ATOM 282 C LEU A 18 20.625 18.033 8.011 1.00 50.02 C ATOM 283 O LEU A 18 20.753 18.902 8.874 1.00 24.12 O ATOM 284 CB LEU A 18 18.330 17.045 7.900 1.00 31.12 C ATOM 285 CG LEU A 18 18.894 15.803 8.591 1.00 73.10 C ATOM 286 CD1 LEU A 18 19.267 16.117 10.032 1.00 11.04 C ATOM 287 CD2 LEU A 18 17.892 14.659 8.535 1.00 32.11 C ATOM 0 H LEU A 18 19.335 16.445 5.708 1.00 4.52 H new ATOM 0 HA LEU A 18 18.929 18.937 7.074 1.00 41.03 H new ATOM 0 HB2 LEU A 18 17.811 17.647 8.646 1.00 31.12 H new ATOM 0 HB3 LEU A 18 17.583 16.724 7.174 1.00 31.12 H new ATOM 0 HG LEU A 18 19.796 15.495 8.062 1.00 73.10 H new ATOM 0 HD11 LEU A 18 19.667 15.221 10.508 1.00 11.04 H new ATOM 0 HD12 LEU A 18 20.021 16.904 10.049 1.00 11.04 H new ATOM 0 HD13 LEU A 18 18.381 16.451 10.573 1.00 11.04 H new ATOM 0 HD21 LEU A 18 18.311 13.784 9.032 1.00 32.11 H new ATOM 0 HD22 LEU A 18 16.972 14.956 9.038 1.00 32.11 H new ATOM 0 HD23 LEU A 18 17.674 14.416 7.495 1.00 32.11 H new ATOM 299 N HIS A 19 21.569 17.138 7.739 1.00 44.42 N ATOM 300 CA HIS A 19 22.839 17.125 8.456 1.00 25.20 C ATOM 301 C HIS A 19 23.711 18.305 8.038 1.00 24.21 C ATOM 302 O HIS A 19 24.165 19.084 8.877 1.00 35.45 O ATOM 303 CB HIS A 19 23.580 15.813 8.200 1.00 24.15 C ATOM 304 CG HIS A 19 25.028 15.858 8.580 1.00 62.05 C ATOM 305 ND1 HIS A 19 26.003 16.397 7.768 1.00 40.34 N ATOM 306 CD2 HIS A 19 25.664 15.429 9.695 1.00 65.14 C ATOM 307 CE1 HIS A 19 27.177 16.296 8.366 1.00 32.12 C ATOM 308 NE2 HIS A 19 26.998 15.713 9.538 1.00 33.43 N ATOM 0 H HIS A 19 21.479 16.413 7.028 1.00 44.42 H new ATOM 0 HA HIS A 19 22.627 17.212 9.522 1.00 25.20 H new ATOM 0 HB2 HIS A 19 23.091 15.015 8.758 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.498 15.559 7.143 1.00 24.15 H new ATOM 0 HD2 HIS A 19 25.207 14.952 10.549 1.00 65.14 H new ATOM 0 HE1 HIS A 19 28.122 16.633 7.965 1.00 32.12 H new ATOM 0 HE2 HIS A 19 27.732 15.507 10.216 1.00 33.43 H new ATOM 316 N LYS A 20 23.942 18.432 6.735 1.00 42.41 N ATOM 317 CA LYS A 20 24.759 19.517 6.204 1.00 10.32 C ATOM 318 C LYS A 20 24.042 20.856 6.344 1.00 42.20 C ATOM 319 O LYS A 20 22.812 20.917 6.328 1.00 11.34 O ATOM 320 CB LYS A 20 25.096 19.257 4.734 1.00 1.54 C ATOM 321 CG LYS A 20 25.729 20.447 4.036 1.00 31.54 C ATOM 322 CD LYS A 20 24.801 21.039 2.989 1.00 5.02 C ATOM 323 CE LYS A 20 24.028 22.228 3.537 1.00 70.12 C ATOM 324 NZ LYS A 20 23.876 23.307 2.521 1.00 44.12 N1+ ATOM 0 H LYS A 20 23.574 17.796 6.027 1.00 42.41 H new ATOM 0 HA LYS A 20 25.684 19.558 6.780 1.00 10.32 H new ATOM 0 HB2 LYS A 20 25.774 18.406 4.670 1.00 1.54 H new ATOM 0 HB3 LYS A 20 24.185 18.978 4.205 1.00 1.54 H new ATOM 0 HG2 LYS A 20 25.981 21.210 4.773 1.00 31.54 H new ATOM 0 HG3 LYS A 20 26.662 20.139 3.564 1.00 31.54 H new ATOM 0 HD2 LYS A 20 25.382 21.350 2.121 1.00 5.02 H new ATOM 0 HD3 LYS A 20 24.102 20.275 2.648 1.00 5.02 H new ATOM 0 HE2 LYS A 20 23.043 21.899 3.868 1.00 70.12 H new ATOM 0 HE3 LYS A 20 24.543 22.624 4.413 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 23.344 24.100 2.933 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 24.816 23.639 2.224 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 23.362 22.937 1.696 1.00 44.12 H new TER 338 LYS A 20