USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=7 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 Set 1.1: A 1 ASN : amide:sc= 0.029 K(o=0.061,f=-0.69) USER MOD Set 1.2: A 5 SER OG : rot 139:sc= 0.0323 USER MOD Single : A 1 ASN N :NH3+ 178:sc= 0 (180deg=-0.00481) USER MOD Single : A 2 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 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 159:sc= 0.107 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.302 K(o=-0.3,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= -0.157 (180deg=-0.836) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 9.680 -1.166 -5.983 1.00 42.35 N ATOM 2 CA ASN A 1 9.755 0.291 -5.960 1.00 1.41 C ATOM 3 C ASN A 1 8.366 0.904 -5.815 1.00 22.42 C ATOM 4 O ASN A 1 8.005 1.828 -6.544 1.00 4.11 O ATOM 5 CB ASN A 1 10.423 0.808 -7.235 1.00 55.42 C ATOM 6 CG ASN A 1 11.910 0.513 -7.270 1.00 22.13 C ATOM 7 OD1 ASN A 1 12.596 0.606 -6.252 1.00 64.34 O ATOM 8 ND2 ASN A 1 12.416 0.157 -8.445 1.00 43.52 N ATOM 0 H1 ASN A 1 10.633 -1.561 -6.116 1.00 42.35 H new ATOM 0 H2 ASN A 1 9.287 -1.508 -5.083 1.00 42.35 H new ATOM 0 H3 ASN A 1 9.067 -1.470 -6.766 1.00 42.35 H new ATOM 0 HA ASN A 1 10.355 0.586 -5.099 1.00 1.41 H new ATOM 0 HB2 ASN A 1 9.945 0.353 -8.102 1.00 55.42 H new ATOM 0 HB3 ASN A 1 10.267 1.884 -7.313 1.00 55.42 H new ATOM 0 HD21 ASN A 1 13.411 -0.052 -8.530 1.00 43.52 H new ATOM 0 HD22 ASN A 1 11.810 0.093 -9.263 1.00 43.52 H new ATOM 15 N SER A 2 7.591 0.385 -4.868 1.00 63.42 N ATOM 16 CA SER A 2 6.240 0.879 -4.629 1.00 62.51 C ATOM 17 C SER A 2 6.173 1.668 -3.325 1.00 61.33 C ATOM 18 O SER A 2 5.812 2.844 -3.315 1.00 72.40 O ATOM 19 CB SER A 2 5.249 -0.285 -4.586 1.00 64.13 C ATOM 20 OG SER A 2 4.190 -0.088 -5.508 1.00 11.32 O ATOM 0 H SER A 2 7.876 -0.378 -4.254 1.00 63.42 H new ATOM 0 HA SER A 2 5.972 1.544 -5.450 1.00 62.51 H new ATOM 0 HB2 SER A 2 5.767 -1.216 -4.816 1.00 64.13 H new ATOM 0 HB3 SER A 2 4.845 -0.385 -3.579 1.00 64.13 H new ATOM 0 HG SER A 2 3.571 -0.847 -5.462 1.00 11.32 H new ATOM 26 N GLY A 3 6.525 1.010 -2.224 1.00 75.13 N ATOM 27 CA GLY A 3 6.498 1.664 -0.929 1.00 44.33 C ATOM 28 C GLY A 3 7.693 1.299 -0.070 1.00 34.01 C ATOM 29 O GLY A 3 7.582 0.487 0.849 1.00 30.24 O ATOM 0 H GLY A 3 6.828 0.036 -2.206 1.00 75.13 H new ATOM 0 HA2 GLY A 3 6.473 2.744 -1.071 1.00 44.33 H new ATOM 0 HA3 GLY A 3 5.582 1.390 -0.406 1.00 44.33 H new ATOM 33 N LEU A 4 8.840 1.898 -0.370 1.00 4.43 N ATOM 34 CA LEU A 4 10.062 1.631 0.380 1.00 3.22 C ATOM 35 C LEU A 4 11.216 2.485 -0.136 1.00 14.40 C ATOM 36 O LEU A 4 11.954 3.086 0.644 1.00 31.12 O ATOM 37 CB LEU A 4 10.428 0.149 0.286 1.00 54.21 C ATOM 38 CG LEU A 4 11.854 -0.218 0.698 1.00 74.04 C ATOM 39 CD1 LEU A 4 12.078 0.085 2.171 1.00 64.33 C ATOM 40 CD2 LEU A 4 12.133 -1.685 0.405 1.00 33.12 C ATOM 0 H LEU A 4 8.949 2.572 -1.128 1.00 4.43 H new ATOM 0 HA LEU A 4 9.882 1.889 1.424 1.00 3.22 H new ATOM 0 HB2 LEU A 4 9.735 -0.416 0.909 1.00 54.21 H new ATOM 0 HB3 LEU A 4 10.273 -0.178 -0.742 1.00 54.21 H new ATOM 0 HG LEU A 4 12.548 0.387 0.114 1.00 74.04 H new ATOM 0 HD11 LEU A 4 13.098 -0.183 2.446 1.00 64.33 H new ATOM 0 HD12 LEU A 4 11.920 1.148 2.352 1.00 64.33 H new ATOM 0 HD13 LEU A 4 11.376 -0.493 2.772 1.00 64.33 H new ATOM 0 HD21 LEU A 4 13.152 -1.928 0.705 1.00 33.12 H new ATOM 0 HD22 LEU A 4 11.433 -2.307 0.962 1.00 33.12 H new ATOM 0 HD23 LEU A 4 12.014 -1.872 -0.662 1.00 33.12 H new ATOM 52 N SER A 5 11.363 2.536 -1.456 1.00 51.14 N ATOM 53 CA SER A 5 12.428 3.316 -2.077 1.00 32.31 C ATOM 54 C SER A 5 12.319 4.788 -1.691 1.00 4.00 C ATOM 55 O SER A 5 13.322 5.498 -1.619 1.00 12.40 O ATOM 56 CB SER A 5 12.374 3.170 -3.599 1.00 43.22 C ATOM 57 OG SER A 5 13.645 2.828 -4.124 1.00 74.42 O ATOM 0 H SER A 5 10.759 2.047 -2.116 1.00 51.14 H new ATOM 0 HA SER A 5 13.383 2.934 -1.716 1.00 32.31 H new ATOM 0 HB2 SER A 5 11.648 2.403 -3.868 1.00 43.22 H new ATOM 0 HB3 SER A 5 12.032 4.104 -4.045 1.00 43.22 H new ATOM 0 HG SER A 5 13.538 2.150 -4.823 1.00 74.42 H new ATOM 63 N PHE A 6 11.094 5.239 -1.444 1.00 21.44 N ATOM 64 CA PHE A 6 10.852 6.627 -1.067 1.00 21.02 C ATOM 65 C PHE A 6 11.326 6.893 0.359 1.00 54.33 C ATOM 66 O PHE A 6 11.909 7.938 0.645 1.00 50.11 O ATOM 67 CB PHE A 6 9.364 6.960 -1.192 1.00 55.11 C ATOM 68 CG PHE A 6 9.004 7.612 -2.496 1.00 34.30 C ATOM 69 CD1 PHE A 6 9.499 8.865 -2.819 1.00 53.22 C ATOM 70 CD2 PHE A 6 8.169 6.973 -3.398 1.00 71.13 C ATOM 71 CE1 PHE A 6 9.170 9.469 -4.018 1.00 2.21 C ATOM 72 CE2 PHE A 6 7.836 7.571 -4.599 1.00 20.43 C ATOM 73 CZ PHE A 6 8.336 8.821 -4.909 1.00 64.52 C ATOM 0 H PHE A 6 10.253 4.664 -1.498 1.00 21.44 H new ATOM 0 HA PHE A 6 11.418 7.266 -1.745 1.00 21.02 H new ATOM 0 HB2 PHE A 6 8.784 6.044 -1.081 1.00 55.11 H new ATOM 0 HB3 PHE A 6 9.077 7.620 -0.373 1.00 55.11 H new ATOM 0 HD1 PHE A 6 10.150 9.376 -2.125 1.00 53.22 H new ATOM 0 HD2 PHE A 6 7.774 5.996 -3.160 1.00 71.13 H new ATOM 0 HE1 PHE A 6 9.564 10.446 -4.258 1.00 2.21 H new ATOM 0 HE2 PHE A 6 7.185 7.061 -5.294 1.00 20.43 H new ATOM 0 HZ PHE A 6 8.076 9.291 -5.846 1.00 64.52 H new ATOM 83 N GLU A 7 11.070 5.939 1.249 1.00 2.45 N ATOM 84 CA GLU A 7 11.469 6.071 2.646 1.00 2.34 C ATOM 85 C GLU A 7 12.984 5.969 2.790 1.00 23.12 C ATOM 86 O GLU A 7 13.564 6.498 3.738 1.00 25.12 O ATOM 87 CB GLU A 7 10.790 4.996 3.497 1.00 52.24 C ATOM 88 CG GLU A 7 9.337 5.301 3.819 1.00 54.23 C ATOM 89 CD GLU A 7 8.549 4.061 4.191 1.00 23.11 C ATOM 90 OE1 GLU A 7 8.902 3.415 5.200 1.00 12.41 O ATOM 91 OE2 GLU A 7 7.579 3.736 3.475 1.00 13.12 O1- ATOM 0 H GLU A 7 10.589 5.067 1.028 1.00 2.45 H new ATOM 0 HA GLU A 7 11.154 7.054 2.997 1.00 2.34 H new ATOM 0 HB2 GLU A 7 10.844 4.042 2.973 1.00 52.24 H new ATOM 0 HB3 GLU A 7 11.343 4.880 4.429 1.00 52.24 H new ATOM 0 HG2 GLU A 7 9.293 6.015 4.642 1.00 54.23 H new ATOM 0 HG3 GLU A 7 8.870 5.778 2.957 1.00 54.23 H new ATOM 98 N GLU A 8 13.618 5.283 1.844 1.00 52.21 N ATOM 99 CA GLU A 8 15.066 5.110 1.867 1.00 2.14 C ATOM 100 C GLU A 8 15.772 6.359 1.345 1.00 41.12 C ATOM 101 O GLU A 8 16.868 6.669 1.808 1.00 14.14 O ATOM 102 CB GLU A 8 15.470 3.895 1.030 1.00 33.22 C ATOM 103 CG GLU A 8 16.361 2.914 1.772 1.00 32.21 C ATOM 104 CD GLU A 8 16.480 1.580 1.061 1.00 34.50 C ATOM 105 OE1 GLU A 8 15.994 1.472 -0.085 1.00 63.23 O1- ATOM 106 OE2 GLU A 8 17.059 0.643 1.650 1.00 64.13 O ATOM 0 H GLU A 8 13.152 4.838 1.053 1.00 52.21 H new ATOM 0 HA GLU A 8 15.370 4.947 2.901 1.00 2.14 H new ATOM 0 HB2 GLU A 8 14.570 3.377 0.699 1.00 33.22 H new ATOM 0 HB3 GLU A 8 15.988 4.237 0.134 1.00 33.22 H new ATOM 0 HG2 GLU A 8 17.354 3.348 1.890 1.00 32.21 H new ATOM 0 HG3 GLU A 8 15.962 2.753 2.774 1.00 32.21 H new HETATM 113 C MK8 A 9 15.448 9.414 0.829 1.00 25.34 C HETATM 114 N MK8 A 9 15.134 7.039 0.404 1.00 50.02 N HETATM 115 O MK8 A 9 15.970 10.528 0.896 1.00 0.55 O HETATM 116 CA MK8 A 9 15.775 8.328 -0.193 1.00 0.45 C HETATM 117 CB MK8 A 9 15.210 8.674 -1.598 1.00 34.45 C HETATM 118 CD MK8 A 9 17.144 8.835 -3.323 1.00 11.14 C HETATM 119 CE MK8 A 9 18.456 8.058 -3.159 1.00 71.32 C HETATM 120 CG MK8 A 9 15.990 8.003 -2.757 1.00 3.13 C HETATM 121 CB1 MK8 A 9 17.307 8.193 -0.274 1.00 3.14 C HETATM 0 HB1B MK8 A 9 17.740 9.144 -0.585 1.00 3.14 H new HETATM 0 HB1A MK8 A 9 17.700 7.918 0.705 1.00 3.14 H new HETATM 0 HGA MK8 A 9 16.386 7.050 -2.405 1.00 3.13 H new HETATM 0 HG MK8 A 9 15.292 7.780 -3.564 1.00 3.13 H new HETATM 0 HEB MK8 A 9 18.632 7.861 -2.102 1.00 71.32 H new HETATM 0 HEA MK8 A 9 18.389 7.113 -3.698 1.00 71.32 H new HETATM 0 HE MK8 A 9 19.280 8.647 -3.561 1.00 71.32 H new HETATM 0 HDA MK8 A 9 17.207 9.791 -2.804 1.00 11.14 H new HETATM 0 HD MK8 A 9 16.967 9.055 -4.376 1.00 11.14 H new HETATM 0 HBA MK8 A 9 14.165 8.367 -1.647 1.00 34.45 H new HETATM 0 HB1 MK8 A 9 17.566 7.422 -0.999 1.00 3.14 H new HETATM 0 HB MK8 A 9 15.231 9.755 -1.734 1.00 34.45 H new ATOM 133 N TYR A 10 14.502 9.007 1.668 1.00 4.51 N ATOM 134 CA TYR A 10 14.009 9.865 2.738 1.00 72.41 C ATOM 135 C TYR A 10 14.863 9.714 3.994 1.00 3.43 C ATOM 136 O TYR A 10 14.690 10.448 4.968 1.00 44.45 O ATOM 137 CB TYR A 10 12.551 9.533 3.057 1.00 25.42 C ATOM 138 CG TYR A 10 11.945 10.420 4.120 1.00 11.52 C ATOM 139 CD1 TYR A 10 11.538 11.715 3.823 1.00 12.12 C ATOM 140 CD2 TYR A 10 11.779 9.964 5.422 1.00 72.52 C ATOM 141 CE1 TYR A 10 10.985 12.530 4.792 1.00 61.43 C ATOM 142 CE2 TYR A 10 11.226 10.771 6.397 1.00 51.21 C ATOM 143 CZ TYR A 10 10.831 12.053 6.078 1.00 74.31 C ATOM 144 OH TYR A 10 10.279 12.861 7.045 1.00 73.44 O ATOM 0 H TYR A 10 14.061 8.088 1.627 1.00 4.51 H new ATOM 0 HA TYR A 10 14.073 10.899 2.398 1.00 72.41 H new ATOM 0 HB2 TYR A 10 11.960 9.618 2.145 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.487 8.495 3.383 1.00 25.42 H new ATOM 0 HD1 TYR A 10 11.656 12.091 2.817 1.00 12.12 H new ATOM 0 HD2 TYR A 10 12.088 8.961 5.676 1.00 72.52 H new ATOM 0 HE1 TYR A 10 10.675 13.535 4.545 1.00 61.43 H new ATOM 0 HE2 TYR A 10 11.104 10.400 7.404 1.00 51.21 H new ATOM 0 HH TYR A 10 10.240 12.374 7.895 1.00 73.44 H new ATOM 154 N ARG A 11 15.785 8.757 3.963 1.00 51.35 N ATOM 155 CA ARG A 11 16.665 8.508 5.098 1.00 63.33 C ATOM 156 C ARG A 11 18.119 8.409 4.646 1.00 1.32 C ATOM 157 O ARG A 11 19.012 8.137 5.448 1.00 44.11 O ATOM 158 CB ARG A 11 16.255 7.222 5.817 1.00 53.45 C ATOM 159 CG ARG A 11 16.421 7.288 7.326 1.00 52.13 C ATOM 160 CD ARG A 11 15.426 6.383 8.036 1.00 63.34 C ATOM 161 NE ARG A 11 15.949 5.883 9.304 1.00 41.52 N ATOM 162 CZ ARG A 11 15.184 5.390 10.272 1.00 31.41 C ATOM 163 NH1 ARG A 11 13.869 5.331 10.116 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 15.735 4.955 11.398 1.00 54.13 N ATOM 0 H ARG A 11 15.942 8.142 3.165 1.00 51.35 H new ATOM 0 HA ARG A 11 16.572 9.347 5.788 1.00 63.33 H new ATOM 0 HB2 ARG A 11 15.213 7.002 5.584 1.00 53.45 H new ATOM 0 HB3 ARG A 11 16.850 6.394 5.430 1.00 53.45 H new ATOM 0 HG2 ARG A 11 17.436 6.996 7.595 1.00 52.13 H new ATOM 0 HG3 ARG A 11 16.285 8.315 7.664 1.00 52.13 H new ATOM 0 HD2 ARG A 11 14.502 6.932 8.216 1.00 63.34 H new ATOM 0 HD3 ARG A 11 15.176 5.541 7.390 1.00 63.34 H new ATOM 0 HE ARG A 11 16.957 5.914 9.455 1.00 41.52 H new ATOM 0 HH11 ARG A 11 13.443 5.664 9.252 1.00 41.22 H new ATOM 0 HH12 ARG A 11 13.284 4.952 10.860 1.00 41.22 H new ATOM 0 HH21 ARG A 11 16.747 4.999 11.521 1.00 54.13 H new ATOM 0 HH22 ARG A 11 15.147 4.577 12.141 1.00 54.13 H new ATOM 178 N ASN A 12 18.349 8.632 3.356 1.00 71.41 N ATOM 179 CA ASN A 12 19.695 8.567 2.797 1.00 4.45 C ATOM 180 C ASN A 12 20.004 9.815 1.977 1.00 12.30 C ATOM 181 O ASN A 12 21.160 10.234 1.930 1.00 31.22 O ATOM 182 CB ASN A 12 19.847 7.319 1.924 1.00 53.30 C ATOM 183 CG ASN A 12 21.219 6.687 2.053 1.00 24.40 C ATOM 184 OD1 ASN A 12 21.433 5.805 2.885 1.00 23.44 O ATOM 185 ND2 ASN A 12 22.158 7.137 1.228 1.00 15.33 N ATOM 0 H ASN A 12 17.621 8.859 2.678 1.00 71.41 H new ATOM 0 HA ASN A 12 20.403 8.513 3.624 1.00 4.45 H new ATOM 0 HB2 ASN A 12 19.086 6.590 2.202 1.00 53.30 H new ATOM 0 HB3 ASN A 12 19.669 7.584 0.882 1.00 53.30 H new ATOM 0 HD21 ASN A 12 23.101 6.750 1.269 1.00 15.33 H new ATOM 0 HD22 ASN A 12 21.936 7.870 0.554 1.00 15.33 H new HETATM 192 C MK8 A 13 18.839 12.806 1.438 1.00 74.23 C HETATM 193 N MK8 A 13 18.977 10.377 1.358 1.00 53.53 N HETATM 194 O MK8 A 13 19.479 13.847 1.586 1.00 22.31 O HETATM 195 CA MK8 A 13 19.194 11.658 0.496 1.00 43.22 C HETATM 196 CB MK8 A 13 18.308 11.669 -0.779 1.00 63.21 C HETATM 197 CD MK8 A 13 19.913 10.209 -2.206 1.00 71.31 C HETATM 198 CE MK8 A 13 19.640 9.567 -3.572 1.00 73.12 C HETATM 199 CG MK8 A 13 19.117 11.512 -2.092 1.00 33.31 C HETATM 200 CB1 MK8 A 13 20.673 11.806 0.097 1.00 61.42 C HETATM 0 HB1B MK8 A 13 20.821 12.762 -0.405 1.00 61.42 H new HETATM 0 HB1A MK8 A 13 21.297 11.765 0.990 1.00 61.42 H new HETATM 0 HGA MK8 A 13 18.429 11.576 -2.935 1.00 33.31 H new HETATM 0 HG MK8 A 13 19.807 12.351 -2.179 1.00 33.31 H new HETATM 0 HEB MK8 A 13 18.575 9.354 -3.668 1.00 73.12 H new HETATM 0 HEA MK8 A 13 19.945 10.252 -4.363 1.00 73.12 H new HETATM 0 HE MK8 A 13 20.205 8.639 -3.657 1.00 73.12 H new HETATM 0 HDA MK8 A 13 19.629 9.525 -1.406 1.00 71.31 H new HETATM 0 HD MK8 A 13 20.978 10.409 -2.091 1.00 71.31 H new HETATM 0 HBA MK8 A 13 17.578 10.862 -0.712 1.00 63.21 H new HETATM 0 HB1 MK8 A 13 20.951 10.996 -0.577 1.00 61.42 H new HETATM 0 HB MK8 A 13 17.748 12.604 -0.815 1.00 63.21 H new ATOM 212 N TYR A 14 17.721 12.544 2.105 1.00 55.20 N ATOM 213 CA TYR A 14 17.167 13.487 3.069 1.00 60.40 C ATOM 214 C TYR A 14 18.070 13.609 4.293 1.00 64.30 C ATOM 215 O TYR A 14 18.152 14.668 4.916 1.00 13.10 O ATOM 216 CB TYR A 14 15.766 13.047 3.498 1.00 14.01 C ATOM 217 CG TYR A 14 14.776 14.186 3.590 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.228 14.751 2.445 1.00 61.33 C ATOM 219 CD2 TYR A 14 14.387 14.697 4.822 1.00 52.21 C ATOM 220 CE1 TYR A 14 13.323 15.792 2.524 1.00 74.34 C ATOM 221 CE2 TYR A 14 13.482 15.737 4.912 1.00 54.41 C ATOM 222 CZ TYR A 14 12.953 16.281 3.760 1.00 25.14 C ATOM 223 OH TYR A 14 12.052 17.317 3.844 1.00 44.30 O ATOM 0 H TYR A 14 17.180 11.686 1.996 1.00 55.20 H new ATOM 0 HA TYR A 14 17.103 14.463 2.588 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.393 12.309 2.788 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.830 12.553 4.468 1.00 14.01 H new ATOM 0 HD1 TYR A 14 14.515 14.370 1.476 1.00 61.33 H new ATOM 0 HD2 TYR A 14 14.800 14.274 5.726 1.00 52.21 H new ATOM 0 HE1 TYR A 14 12.908 16.220 1.624 1.00 74.34 H new ATOM 0 HE2 TYR A 14 13.191 16.122 5.878 1.00 54.41 H new ATOM 0 HH TYR A 14 11.898 17.541 4.786 1.00 44.30 H new ATOM 233 N THR A 15 18.748 12.517 4.631 1.00 1.21 N ATOM 234 CA THR A 15 19.645 12.499 5.779 1.00 54.32 C ATOM 235 C THR A 15 20.966 13.189 5.456 1.00 44.11 C ATOM 236 O THR A 15 21.681 13.634 6.353 1.00 53.11 O ATOM 237 CB THR A 15 19.932 11.060 6.247 1.00 53.12 C ATOM 238 OG1 THR A 15 18.712 10.421 6.640 1.00 35.51 O ATOM 239 CG2 THR A 15 20.911 11.054 7.410 1.00 72.31 C ATOM 0 H THR A 15 18.693 11.633 4.125 1.00 1.21 H new ATOM 0 HA THR A 15 19.142 13.040 6.580 1.00 54.32 H new ATOM 0 HB THR A 15 20.377 10.513 5.416 1.00 53.12 H new ATOM 0 HG1 THR A 15 18.830 9.448 6.616 1.00 35.51 H new ATOM 0 HG21 THR A 15 21.098 10.027 7.723 1.00 72.31 H new ATOM 0 HG22 THR A 15 21.848 11.515 7.099 1.00 72.31 H new ATOM 0 HG23 THR A 15 20.489 11.616 8.243 1.00 72.31 H new ATOM 247 N MET A 16 21.284 13.274 4.168 1.00 71.45 N ATOM 248 CA MET A 16 22.519 13.911 3.727 1.00 44.15 C ATOM 249 C MET A 16 22.331 15.418 3.581 1.00 22.24 C ATOM 250 O MET A 16 23.289 16.185 3.672 1.00 32.53 O ATOM 251 CB MET A 16 22.980 13.312 2.397 1.00 44.42 C ATOM 252 CG MET A 16 24.459 13.525 2.115 1.00 75.13 C ATOM 253 SD MET A 16 25.485 12.183 2.744 1.00 30.21 S ATOM 254 CE MET A 16 26.949 12.371 1.729 1.00 45.23 C ATOM 0 H MET A 16 20.704 12.910 3.412 1.00 71.45 H new ATOM 0 HA MET A 16 23.283 13.729 4.483 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.769 12.243 2.397 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.397 13.752 1.588 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.610 13.620 1.040 1.00 75.13 H new ATOM 0 HG3 MET A 16 24.779 14.464 2.566 1.00 75.13 H new ATOM 0 HE1 MET A 16 27.680 11.609 2.000 1.00 45.23 H new ATOM 0 HE2 MET A 16 26.680 12.258 0.679 1.00 45.23 H new ATOM 0 HE3 MET A 16 27.379 13.360 1.890 1.00 45.23 H new ATOM 264 N VAL A 17 21.089 15.836 3.354 1.00 10.14 N ATOM 265 CA VAL A 17 20.776 17.251 3.196 1.00 20.15 C ATOM 266 C VAL A 17 20.730 17.957 4.547 1.00 65.23 C ATOM 267 O VAL A 17 21.188 19.093 4.682 1.00 73.41 O ATOM 268 CB VAL A 17 19.428 17.451 2.479 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.116 18.932 2.330 1.00 21.33 C ATOM 270 CG2 VAL A 17 19.439 16.762 1.123 1.00 4.15 C ATOM 0 H VAL A 17 20.284 15.215 3.276 1.00 10.14 H new ATOM 0 HA VAL A 17 21.570 17.685 2.588 1.00 20.15 H new ATOM 0 HB VAL A 17 18.644 16.998 3.086 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.160 19.053 1.821 1.00 21.33 H new ATOM 0 HG12 VAL A 17 19.063 19.394 3.316 1.00 21.33 H new ATOM 0 HG13 VAL A 17 19.901 19.412 1.746 1.00 21.33 H new ATOM 0 HG21 VAL A 17 18.479 16.913 0.630 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.233 17.183 0.507 1.00 4.15 H new ATOM 0 HG23 VAL A 17 19.613 15.695 1.259 1.00 4.15 H new ATOM 280 N LEU A 18 20.175 17.279 5.545 1.00 4.52 N ATOM 281 CA LEU A 18 20.069 17.841 6.887 1.00 41.03 C ATOM 282 C LEU A 18 21.425 17.840 7.586 1.00 50.02 C ATOM 283 O LEU A 18 21.708 18.705 8.415 1.00 24.12 O ATOM 284 CB LEU A 18 19.056 17.048 7.714 1.00 31.12 C ATOM 285 CG LEU A 18 19.579 15.772 8.373 1.00 73.10 C ATOM 286 CD1 LEU A 18 20.113 16.070 9.765 1.00 11.04 C ATOM 287 CD2 LEU A 18 18.484 14.716 8.435 1.00 32.11 C ATOM 0 H LEU A 18 19.791 16.339 5.450 1.00 4.52 H new ATOM 0 HA LEU A 18 19.728 18.872 6.797 1.00 41.03 H new ATOM 0 HB2 LEU A 18 18.663 17.701 8.494 1.00 31.12 H new ATOM 0 HB3 LEU A 18 18.219 16.783 7.069 1.00 31.12 H new ATOM 0 HG LEU A 18 20.398 15.383 7.768 1.00 73.10 H new ATOM 0 HD11 LEU A 18 20.481 15.150 10.218 1.00 11.04 H new ATOM 0 HD12 LEU A 18 20.927 16.791 9.696 1.00 11.04 H new ATOM 0 HD13 LEU A 18 19.314 16.483 10.380 1.00 11.04 H new ATOM 0 HD21 LEU A 18 18.874 13.814 8.907 1.00 32.11 H new ATOM 0 HD22 LEU A 18 17.644 15.096 9.017 1.00 32.11 H new ATOM 0 HD23 LEU A 18 18.148 14.480 7.425 1.00 32.11 H new ATOM 299 N HIS A 19 22.261 16.864 7.244 1.00 44.42 N ATOM 300 CA HIS A 19 23.589 16.753 7.836 1.00 25.20 C ATOM 301 C HIS A 19 24.512 17.848 7.312 1.00 24.21 C ATOM 302 O HIS A 19 25.117 18.590 8.087 1.00 35.45 O ATOM 303 CB HIS A 19 24.189 15.378 7.539 1.00 24.15 C ATOM 304 CG HIS A 19 25.666 15.305 7.779 1.00 62.05 C ATOM 305 ND1 HIS A 19 26.599 15.747 6.865 1.00 40.34 N ATOM 306 CD2 HIS A 19 26.369 14.840 8.837 1.00 65.14 C ATOM 307 CE1 HIS A 19 27.813 15.555 7.350 1.00 32.12 C ATOM 308 NE2 HIS A 19 27.701 15.006 8.546 1.00 33.43 N ATOM 0 H HIS A 19 22.042 16.139 6.560 1.00 44.42 H new ATOM 0 HA HIS A 19 23.490 16.873 8.915 1.00 25.20 H new ATOM 0 HB2 HIS A 19 23.691 14.632 8.158 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.985 15.118 6.500 1.00 24.15 H new ATOM 0 HD2 HIS A 19 25.959 14.417 9.742 1.00 65.14 H new ATOM 0 HE1 HIS A 19 28.739 15.804 6.853 1.00 32.12 H new ATOM 0 HE2 HIS A 19 28.478 14.747 9.155 1.00 33.43 H new ATOM 316 N LYS A 20 24.616 17.945 5.990 1.00 42.41 N ATOM 317 CA LYS A 20 25.465 18.950 5.361 1.00 10.32 C ATOM 318 C LYS A 20 24.870 20.345 5.526 1.00 42.20 C ATOM 319 O LYS A 20 25.004 20.966 6.581 1.00 11.34 O ATOM 320 CB LYS A 20 25.647 18.634 3.874 1.00 1.54 C ATOM 321 CG LYS A 20 26.373 19.724 3.106 1.00 31.54 C ATOM 322 CD LYS A 20 25.503 20.304 2.004 1.00 5.02 C ATOM 323 CE LYS A 20 24.756 21.542 2.477 1.00 70.12 C ATOM 324 NZ LYS A 20 25.687 22.633 2.876 1.00 44.12 N1+ ATOM 0 H LYS A 20 24.123 17.340 5.334 1.00 42.41 H new ATOM 0 HA LYS A 20 26.437 18.929 5.853 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.201 17.700 3.775 1.00 1.54 H new ATOM 0 HB3 LYS A 20 24.668 18.473 3.423 1.00 1.54 H new ATOM 0 HG2 LYS A 20 26.670 20.517 3.792 1.00 31.54 H new ATOM 0 HG3 LYS A 20 27.287 19.318 2.673 1.00 31.54 H new ATOM 0 HD2 LYS A 20 26.124 20.558 1.145 1.00 5.02 H new ATOM 0 HD3 LYS A 20 24.788 19.552 1.669 1.00 5.02 H new ATOM 0 HE2 LYS A 20 24.101 21.897 1.681 1.00 70.12 H new ATOM 0 HE3 LYS A 20 24.119 21.281 3.322 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 25.218 23.553 2.751 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 25.954 22.514 3.874 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 26.540 22.596 2.282 1.00 44.12 H new TER 338 LYS A 20