USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=6 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 Single : A 1 ASN : amide:sc= 0 X(o=0,f=-0.0017) 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= 0.177 X(o=0.18,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= -0.788 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=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ -127:sc= -1.12 (180deg=-1.62) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 3.455 -2.846 -1.889 1.00 42.35 N ATOM 2 CA ASN A 1 4.615 -2.936 -2.768 1.00 1.41 C ATOM 3 C ASN A 1 4.679 -1.736 -3.708 1.00 22.42 C ATOM 4 O ASN A 1 4.085 -1.747 -4.786 1.00 4.11 O ATOM 5 CB ASN A 1 4.567 -4.232 -3.579 1.00 55.42 C ATOM 6 CG ASN A 1 5.439 -5.320 -2.983 1.00 22.13 C ATOM 7 OD1 ASN A 1 6.666 -5.220 -2.989 1.00 64.34 O ATOM 8 ND2 ASN A 1 4.807 -6.367 -2.464 1.00 43.52 N ATOM 0 H1 ASN A 1 3.432 -3.673 -1.259 1.00 42.35 H new ATOM 0 H2 ASN A 1 3.517 -1.978 -1.319 1.00 42.35 H new ATOM 0 H3 ASN A 1 2.587 -2.823 -2.461 1.00 42.35 H new ATOM 0 HA ASN A 1 5.511 -2.937 -2.147 1.00 1.41 H new ATOM 0 HB2 ASN A 1 3.537 -4.585 -3.634 1.00 55.42 H new ATOM 0 HB3 ASN A 1 4.890 -4.030 -4.600 1.00 55.42 H new ATOM 0 HD21 ASN A 1 5.341 -7.130 -2.048 1.00 43.52 H new ATOM 0 HD22 ASN A 1 3.788 -6.407 -2.481 1.00 43.52 H new ATOM 15 N SER A 2 5.405 -0.703 -3.292 1.00 63.42 N ATOM 16 CA SER A 2 5.545 0.506 -4.096 1.00 62.51 C ATOM 17 C SER A 2 6.972 0.651 -4.615 1.00 61.33 C ATOM 18 O SER A 2 7.195 1.136 -5.723 1.00 72.40 O ATOM 19 CB SER A 2 5.161 1.737 -3.273 1.00 64.13 C ATOM 20 OG SER A 2 3.984 2.342 -3.780 1.00 11.32 O ATOM 0 H SER A 2 5.905 -0.679 -2.403 1.00 63.42 H new ATOM 0 HA SER A 2 4.873 0.425 -4.951 1.00 62.51 H new ATOM 0 HB2 SER A 2 5.007 1.450 -2.233 1.00 64.13 H new ATOM 0 HB3 SER A 2 5.979 2.457 -3.287 1.00 64.13 H new ATOM 0 HG SER A 2 3.758 3.125 -3.236 1.00 11.32 H new ATOM 26 N GLY A 3 7.936 0.227 -3.804 1.00 75.13 N ATOM 27 CA GLY A 3 9.330 0.318 -4.197 1.00 44.33 C ATOM 28 C GLY A 3 10.230 0.735 -3.051 1.00 34.01 C ATOM 29 O GLY A 3 11.379 0.302 -2.964 1.00 30.24 O ATOM 0 H GLY A 3 7.777 -0.178 -2.882 1.00 75.13 H new ATOM 0 HA2 GLY A 3 9.660 -0.647 -4.581 1.00 44.33 H new ATOM 0 HA3 GLY A 3 9.428 1.035 -5.012 1.00 44.33 H new ATOM 33 N LEU A 4 9.708 1.581 -2.169 1.00 4.43 N ATOM 34 CA LEU A 4 10.473 2.058 -1.022 1.00 3.22 C ATOM 35 C LEU A 4 11.741 2.775 -1.473 1.00 14.40 C ATOM 36 O LEU A 4 12.726 2.838 -0.738 1.00 31.12 O ATOM 37 CB LEU A 4 10.833 0.891 -0.102 1.00 54.21 C ATOM 38 CG LEU A 4 9.668 0.015 0.360 1.00 74.04 C ATOM 39 CD1 LEU A 4 10.180 -1.196 1.125 1.00 64.33 C ATOM 40 CD2 LEU A 4 8.703 0.821 1.217 1.00 33.12 C ATOM 0 H LEU A 4 8.759 1.950 -2.226 1.00 4.43 H new ATOM 0 HA LEU A 4 9.853 2.767 -0.473 1.00 3.22 H new ATOM 0 HB2 LEU A 4 11.555 0.258 -0.617 1.00 54.21 H new ATOM 0 HB3 LEU A 4 11.333 1.291 0.780 1.00 54.21 H new ATOM 0 HG LEU A 4 9.133 -0.338 -0.521 1.00 74.04 H new ATOM 0 HD11 LEU A 4 9.336 -1.807 1.446 1.00 64.33 H new ATOM 0 HD12 LEU A 4 10.831 -1.786 0.479 1.00 64.33 H new ATOM 0 HD13 LEU A 4 10.740 -0.864 1.999 1.00 64.33 H new ATOM 0 HD21 LEU A 4 7.880 0.182 1.537 1.00 33.12 H new ATOM 0 HD22 LEU A 4 9.227 1.204 2.093 1.00 33.12 H new ATOM 0 HD23 LEU A 4 8.310 1.655 0.636 1.00 33.12 H new ATOM 52 N SER A 5 11.708 3.317 -2.687 1.00 51.14 N ATOM 53 CA SER A 5 12.856 4.029 -3.238 1.00 32.31 C ATOM 54 C SER A 5 12.833 5.497 -2.825 1.00 4.00 C ATOM 55 O SER A 5 13.876 6.097 -2.564 1.00 12.40 O ATOM 56 CB SER A 5 12.869 3.915 -4.763 1.00 43.22 C ATOM 57 OG SER A 5 13.255 2.616 -5.175 1.00 74.42 O ATOM 0 H SER A 5 10.899 3.277 -3.307 1.00 51.14 H new ATOM 0 HA SER A 5 13.762 3.572 -2.840 1.00 32.31 H new ATOM 0 HB2 SER A 5 11.879 4.145 -5.156 1.00 43.22 H new ATOM 0 HB3 SER A 5 13.556 4.651 -5.180 1.00 43.22 H new ATOM 0 HG SER A 5 13.254 2.569 -6.154 1.00 74.42 H new ATOM 63 N PHE A 6 11.635 6.071 -2.770 1.00 21.44 N ATOM 64 CA PHE A 6 11.475 7.470 -2.391 1.00 21.02 C ATOM 65 C PHE A 6 11.721 7.661 -0.897 1.00 54.33 C ATOM 66 O PHE A 6 12.155 8.726 -0.461 1.00 50.11 O ATOM 67 CB PHE A 6 10.072 7.961 -2.755 1.00 55.11 C ATOM 68 CG PHE A 6 8.973 7.093 -2.212 1.00 34.30 C ATOM 69 CD1 PHE A 6 8.553 7.224 -0.898 1.00 71.13 C ATOM 70 CD2 PHE A 6 8.360 6.145 -3.016 1.00 53.22 C ATOM 71 CE1 PHE A 6 7.543 6.425 -0.397 1.00 20.43 C ATOM 72 CE2 PHE A 6 7.349 5.344 -2.520 1.00 2.21 C ATOM 73 CZ PHE A 6 6.939 5.485 -1.209 1.00 64.52 C ATOM 0 H PHE A 6 10.762 5.589 -2.983 1.00 21.44 H new ATOM 0 HA PHE A 6 12.212 8.056 -2.940 1.00 21.02 H new ATOM 0 HB2 PHE A 6 9.942 8.976 -2.379 1.00 55.11 H new ATOM 0 HB3 PHE A 6 9.983 8.010 -3.840 1.00 55.11 H new ATOM 0 HD1 PHE A 6 9.020 7.958 -0.259 1.00 71.13 H new ATOM 0 HD2 PHE A 6 8.676 6.031 -4.042 1.00 53.22 H new ATOM 0 HE1 PHE A 6 7.226 6.536 0.629 1.00 20.43 H new ATOM 0 HE2 PHE A 6 6.880 4.609 -3.157 1.00 2.21 H new ATOM 0 HZ PHE A 6 6.148 4.862 -0.819 1.00 64.52 H new ATOM 83 N GLU A 7 11.440 6.620 -0.120 1.00 2.45 N ATOM 84 CA GLU A 7 11.630 6.673 1.325 1.00 2.34 C ATOM 85 C GLU A 7 13.089 6.415 1.692 1.00 23.12 C ATOM 86 O GLU A 7 13.563 6.856 2.739 1.00 25.12 O ATOM 87 CB GLU A 7 10.730 5.648 2.018 1.00 52.24 C ATOM 88 CG GLU A 7 11.145 4.208 1.773 1.00 54.23 C ATOM 89 CD GLU A 7 11.830 3.585 2.974 1.00 23.11 C ATOM 90 OE1 GLU A 7 13.064 3.729 3.096 1.00 13.12 O1- ATOM 91 OE2 GLU A 7 11.129 2.954 3.794 1.00 12.41 O ATOM 0 H GLU A 7 11.080 5.731 -0.466 1.00 2.45 H new ATOM 0 HA GLU A 7 11.359 7.673 1.665 1.00 2.34 H new ATOM 0 HB2 GLU A 7 10.734 5.841 3.091 1.00 52.24 H new ATOM 0 HB3 GLU A 7 9.705 5.785 1.673 1.00 52.24 H new ATOM 0 HG2 GLU A 7 10.265 3.619 1.516 1.00 54.23 H new ATOM 0 HG3 GLU A 7 11.817 4.168 0.915 1.00 54.23 H new ATOM 98 N GLU A 8 13.794 5.697 0.823 1.00 52.21 N ATOM 99 CA GLU A 8 15.197 5.380 1.057 1.00 2.14 C ATOM 100 C GLU A 8 16.088 6.573 0.723 1.00 41.12 C ATOM 101 O GLU A 8 17.118 6.756 1.370 1.00 14.14 O ATOM 102 CB GLU A 8 15.615 4.168 0.221 1.00 33.22 C ATOM 103 CG GLU A 8 16.861 3.470 0.740 1.00 32.21 C ATOM 104 CD GLU A 8 18.056 3.654 -0.174 1.00 34.50 C ATOM 105 OE1 GLU A 8 18.100 4.671 -0.897 1.00 63.23 O1- ATOM 106 OE2 GLU A 8 18.949 2.780 -0.166 1.00 64.13 O ATOM 0 H GLU A 8 13.416 5.325 -0.048 1.00 52.21 H new ATOM 0 HA GLU A 8 15.318 5.143 2.114 1.00 2.14 H new ATOM 0 HB2 GLU A 8 14.792 3.453 0.196 1.00 33.22 H new ATOM 0 HB3 GLU A 8 15.790 4.489 -0.806 1.00 33.22 H new ATOM 0 HG2 GLU A 8 17.103 3.856 1.730 1.00 32.21 H new ATOM 0 HG3 GLU A 8 16.656 2.406 0.854 1.00 32.21 H new HETATM 113 C MK8 A 9 16.256 9.609 0.424 1.00 25.34 C HETATM 114 N MK8 A 9 15.677 7.349 -0.269 1.00 50.02 N HETATM 115 O MK8 A 9 17.055 10.447 0.845 1.00 0.55 O HETATM 116 CA MK8 A 9 16.520 8.592 -0.684 1.00 0.45 C HETATM 117 CB MK8 A 9 16.112 9.144 -2.077 1.00 34.45 C HETATM 118 CD MK8 A 9 18.229 9.330 -3.569 1.00 11.14 C HETATM 119 CE MK8 A 9 19.438 8.401 -3.407 1.00 71.32 C HETATM 120 CG MK8 A 9 16.949 8.556 -3.241 1.00 3.13 C HETATM 121 CB1 MK8 A 9 18.023 8.262 -0.682 1.00 3.14 C HETATM 0 HB1B MK8 A 9 18.595 9.172 -0.863 1.00 3.14 H new HETATM 0 HB1A MK8 A 9 18.302 7.844 0.285 1.00 3.14 H new HETATM 0 HGA MK8 A 9 17.216 7.528 -2.994 1.00 3.13 H new HETATM 0 HG MK8 A 9 16.326 8.518 -4.134 1.00 3.13 H new HETATM 0 HEB MK8 A 9 19.484 8.039 -2.380 1.00 71.32 H new HETATM 0 HEA MK8 A 9 19.340 7.554 -4.086 1.00 71.32 H new HETATM 0 HE MK8 A 9 20.351 8.949 -3.640 1.00 71.32 H new HETATM 0 HDA MK8 A 9 18.326 10.191 -2.908 1.00 11.14 H new HETATM 0 HD MK8 A 9 18.185 9.714 -4.588 1.00 11.14 H new HETATM 0 HBA MK8 A 9 15.058 8.927 -2.251 1.00 34.45 H new HETATM 0 HB1 MK8 A 9 18.237 7.536 -1.466 1.00 3.14 H new HETATM 0 HB MK8 A 9 16.218 10.229 -2.075 1.00 34.45 H new ATOM 133 N TYR A 10 15.023 9.483 0.900 1.00 4.51 N ATOM 134 CA TYR A 10 14.523 10.342 1.967 1.00 72.41 C ATOM 135 C TYR A 10 15.260 10.070 3.275 1.00 3.43 C ATOM 136 O TYR A 10 15.140 10.829 4.237 1.00 44.45 O ATOM 137 CB TYR A 10 13.021 10.128 2.161 1.00 25.42 C ATOM 138 CG TYR A 10 12.420 11.000 3.240 1.00 11.52 C ATOM 139 CD1 TYR A 10 12.205 12.356 3.026 1.00 12.12 C ATOM 140 CD2 TYR A 10 12.067 10.468 4.474 1.00 72.52 C ATOM 141 CE1 TYR A 10 11.657 13.157 4.010 1.00 61.43 C ATOM 142 CE2 TYR A 10 11.517 11.261 5.463 1.00 51.21 C ATOM 143 CZ TYR A 10 11.314 12.604 5.226 1.00 74.31 C ATOM 144 OH TYR A 10 10.767 13.398 6.208 1.00 73.44 O ATOM 0 H TYR A 10 14.350 8.794 0.564 1.00 4.51 H new ATOM 0 HA TYR A 10 14.701 11.378 1.679 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.510 10.326 1.219 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.840 9.082 2.408 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.471 12.792 2.074 1.00 12.12 H new ATOM 0 HD2 TYR A 10 12.225 9.417 4.664 1.00 72.52 H new ATOM 0 HE1 TYR A 10 11.498 14.210 3.828 1.00 61.43 H new ATOM 0 HE2 TYR A 10 11.248 10.831 6.416 1.00 51.21 H new ATOM 0 HH TYR A 10 10.581 12.855 7.002 1.00 73.44 H new ATOM 154 N ARG A 11 16.023 8.982 3.302 1.00 51.35 N ATOM 155 CA ARG A 11 16.779 8.609 4.491 1.00 63.33 C ATOM 156 C ARG A 11 18.265 8.475 4.171 1.00 1.32 C ATOM 157 O ARG A 11 19.074 8.168 5.045 1.00 44.11 O ATOM 158 CB ARG A 11 16.250 7.294 5.066 1.00 53.45 C ATOM 159 CG ARG A 11 15.457 7.466 6.351 1.00 52.13 C ATOM 160 CD ARG A 11 15.655 6.287 7.291 1.00 63.34 C ATOM 161 NE ARG A 11 16.901 6.393 8.046 1.00 41.52 N ATOM 162 CZ ARG A 11 17.326 5.465 8.897 1.00 31.41 C ATOM 163 NH1 ARG A 11 16.609 4.368 9.099 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 18.470 5.634 9.547 1.00 54.13 N ATOM 0 H ARG A 11 16.134 8.344 2.514 1.00 51.35 H new ATOM 0 HA ARG A 11 16.654 9.398 5.232 1.00 63.33 H new ATOM 0 HB2 ARG A 11 15.618 6.810 4.321 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.090 6.626 5.254 1.00 53.45 H new ATOM 0 HG2 ARG A 11 15.765 8.385 6.849 1.00 52.13 H new ATOM 0 HG3 ARG A 11 14.398 7.570 6.115 1.00 52.13 H new ATOM 0 HD2 ARG A 11 14.815 6.230 7.983 1.00 63.34 H new ATOM 0 HD3 ARG A 11 15.657 5.361 6.716 1.00 63.34 H new ATOM 0 HE ARG A 11 17.476 7.225 7.913 1.00 41.52 H new ATOM 0 HH11 ARG A 11 15.729 4.235 8.601 1.00 41.22 H new ATOM 0 HH12 ARG A 11 16.937 3.657 9.753 1.00 41.22 H new ATOM 0 HH21 ARG A 11 19.024 6.477 9.394 1.00 54.13 H new ATOM 0 HH22 ARG A 11 18.796 4.921 10.200 1.00 54.13 H new ATOM 178 N ASN A 12 18.616 8.708 2.910 1.00 71.41 N ATOM 179 CA ASN A 12 20.005 8.613 2.474 1.00 4.45 C ATOM 180 C ASN A 12 20.339 9.719 1.478 1.00 12.30 C ATOM 181 O ASN A 12 21.234 9.538 0.653 1.00 31.22 O ATOM 182 CB ASN A 12 20.269 7.245 1.841 1.00 53.30 C ATOM 183 CG ASN A 12 21.609 6.666 2.255 1.00 24.40 C ATOM 184 OD1 ASN A 12 21.682 5.812 3.139 1.00 23.44 O ATOM 185 ND2 ASN A 12 22.676 7.130 1.616 1.00 15.33 N ATOM 0 H ASN A 12 17.959 8.964 2.173 1.00 71.41 H new ATOM 0 HA ASN A 12 20.644 8.731 3.349 1.00 4.45 H new ATOM 0 HB2 ASN A 12 19.474 6.556 2.127 1.00 53.30 H new ATOM 0 HB3 ASN A 12 20.236 7.337 0.755 1.00 53.30 H new ATOM 0 HD21 ASN A 12 23.604 6.778 1.851 1.00 15.33 H new ATOM 0 HD22 ASN A 12 22.568 7.838 0.890 1.00 15.33 H new HETATM 192 C MK8 A 13 19.361 13.238 1.347 1.00 74.23 C HETATM 193 N MK8 A 13 19.622 10.829 1.574 1.00 53.53 N HETATM 194 O MK8 A 13 19.980 14.280 1.563 1.00 22.31 O HETATM 195 CA MK8 A 13 19.890 12.016 0.601 1.00 43.22 C HETATM 196 CB MK8 A 13 19.181 11.829 -0.768 1.00 63.21 C HETATM 197 CD MK8 A 13 20.902 10.452 -2.142 1.00 71.31 C HETATM 198 CE MK8 A 13 20.780 9.992 -3.600 1.00 73.12 C HETATM 199 CG MK8 A 13 20.161 11.781 -1.968 1.00 33.31 C HETATM 200 CB1 MK8 A 13 21.401 12.210 0.375 1.00 61.42 C HETATM 0 HB1B MK8 A 13 21.568 13.111 -0.215 1.00 61.42 H new HETATM 0 HB1A MK8 A 13 21.903 12.308 1.337 1.00 61.42 H new HETATM 0 HN MK8 A 13 19.180 11.000 2.477 1.00 53.53 H new HETATM 0 HGA MK8 A 13 19.605 11.993 -2.881 1.00 33.31 H new HETATM 0 HG MK8 A 13 20.896 12.577 -1.850 1.00 33.31 H new HETATM 0 HEB MK8 A 13 19.728 9.859 -3.853 1.00 73.12 H new HETATM 0 HEA MK8 A 13 21.219 10.743 -4.256 1.00 73.12 H new HETATM 0 HE MK8 A 13 21.306 9.046 -3.728 1.00 73.12 H new HETATM 0 HDA MK8 A 13 20.483 9.699 -1.475 1.00 71.31 H new HETATM 0 HD MK8 A 13 21.952 10.569 -1.872 1.00 71.31 H new HETATM 0 HBA MK8 A 13 18.601 10.906 -0.745 1.00 63.21 H new HETATM 0 HB1 MK8 A 13 21.803 11.348 -0.157 1.00 61.42 H new HETATM 0 HB MK8 A 13 18.475 12.646 -0.918 1.00 63.21 H new ATOM 212 N TYR A 14 18.111 13.042 1.752 1.00 55.20 N ATOM 213 CA TYR A 14 17.377 14.064 2.488 1.00 60.40 C ATOM 214 C TYR A 14 17.850 14.138 3.936 1.00 64.30 C ATOM 215 O TYR A 14 17.637 15.138 4.622 1.00 13.10 O ATOM 216 CB TYR A 14 15.875 13.775 2.443 1.00 14.01 C ATOM 217 CG TYR A 14 15.030 15.000 2.177 1.00 41.03 C ATOM 218 CD1 TYR A 14 15.141 15.697 0.980 1.00 52.21 C ATOM 219 CD2 TYR A 14 14.123 15.461 3.122 1.00 61.33 C ATOM 220 CE1 TYR A 14 14.371 16.818 0.733 1.00 54.41 C ATOM 221 CE2 TYR A 14 13.348 16.579 2.883 1.00 74.34 C ATOM 222 CZ TYR A 14 13.476 17.254 1.687 1.00 25.14 C ATOM 223 OH TYR A 14 12.707 18.370 1.445 1.00 44.30 O ATOM 0 H TYR A 14 17.585 12.185 1.583 1.00 55.20 H new ATOM 0 HA TYR A 14 17.569 15.026 2.013 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.679 13.034 1.668 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.570 13.333 3.391 1.00 14.01 H new ATOM 0 HD1 TYR A 14 15.840 15.357 0.230 1.00 52.21 H new ATOM 0 HD2 TYR A 14 14.022 14.936 4.060 1.00 61.33 H new ATOM 0 HE1 TYR A 14 14.470 17.349 -0.202 1.00 54.41 H new ATOM 0 HE2 TYR A 14 12.646 16.923 3.628 1.00 74.34 H new ATOM 0 HH TYR A 14 12.128 18.542 2.217 1.00 44.30 H new ATOM 233 N THR A 15 18.494 13.070 4.397 1.00 1.21 N ATOM 234 CA THR A 15 18.997 13.011 5.763 1.00 54.32 C ATOM 235 C THR A 15 20.439 13.499 5.839 1.00 44.11 C ATOM 236 O THR A 15 20.909 13.913 6.899 1.00 53.11 O ATOM 237 CB THR A 15 18.921 11.580 6.329 1.00 53.12 C ATOM 238 OG1 THR A 15 17.558 11.143 6.373 1.00 35.51 O ATOM 239 CG2 THR A 15 19.525 11.517 7.724 1.00 72.31 C ATOM 0 H THR A 15 18.679 12.234 3.843 1.00 1.21 H new ATOM 0 HA THR A 15 18.363 13.665 6.362 1.00 54.32 H new ATOM 0 HB THR A 15 19.492 10.922 5.674 1.00 53.12 H new ATOM 0 HG1 THR A 15 17.474 10.398 7.003 1.00 35.51 H new ATOM 0 HG21 THR A 15 19.460 10.497 8.103 1.00 72.31 H new ATOM 0 HG22 THR A 15 20.570 11.823 7.682 1.00 72.31 H new ATOM 0 HG23 THR A 15 18.978 12.186 8.388 1.00 72.31 H new ATOM 247 N MET A 16 21.137 13.448 4.709 1.00 71.45 N ATOM 248 CA MET A 16 22.526 13.887 4.649 1.00 44.15 C ATOM 249 C MET A 16 22.611 15.391 4.406 1.00 22.24 C ATOM 250 O MET A 16 23.598 16.033 4.765 1.00 32.53 O ATOM 251 CB MET A 16 23.273 13.138 3.544 1.00 44.42 C ATOM 252 CG MET A 16 24.783 13.144 3.718 1.00 75.13 C ATOM 253 SD MET A 16 25.650 13.711 2.243 1.00 30.21 S ATOM 254 CE MET A 16 27.351 13.395 2.708 1.00 45.23 C ATOM 0 H MET A 16 20.764 13.107 3.823 1.00 71.45 H new ATOM 0 HA MET A 16 22.993 13.664 5.609 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.923 12.106 3.516 1.00 44.42 H new ATOM 0 HB3 MET A 16 23.025 13.585 2.582 1.00 44.42 H new ATOM 0 HG2 MET A 16 25.045 13.787 4.558 1.00 75.13 H new ATOM 0 HG3 MET A 16 25.120 12.138 3.969 1.00 75.13 H new ATOM 0 HE1 MET A 16 28.012 13.695 1.895 1.00 45.23 H new ATOM 0 HE2 MET A 16 27.595 13.966 3.604 1.00 45.23 H new ATOM 0 HE3 MET A 16 27.482 12.332 2.909 1.00 45.23 H new ATOM 264 N VAL A 17 21.570 15.947 3.794 1.00 10.14 N ATOM 265 CA VAL A 17 21.527 17.375 3.504 1.00 20.15 C ATOM 266 C VAL A 17 21.165 18.177 4.749 1.00 65.23 C ATOM 267 O VAL A 17 21.714 19.253 4.989 1.00 73.41 O ATOM 268 CB VAL A 17 20.512 17.691 2.390 1.00 64.22 C ATOM 269 CG1 VAL A 17 20.410 19.192 2.170 1.00 21.33 C ATOM 270 CG2 VAL A 17 20.897 16.980 1.101 1.00 4.15 C ATOM 0 H VAL A 17 20.745 15.430 3.490 1.00 10.14 H new ATOM 0 HA VAL A 17 22.524 17.660 3.168 1.00 20.15 H new ATOM 0 HB VAL A 17 19.533 17.326 2.701 1.00 64.22 H new ATOM 0 HG11 VAL A 17 19.688 19.396 1.379 1.00 21.33 H new ATOM 0 HG12 VAL A 17 20.084 19.674 3.092 1.00 21.33 H new ATOM 0 HG13 VAL A 17 21.385 19.584 1.881 1.00 21.33 H new ATOM 0 HG21 VAL A 17 20.169 17.215 0.325 1.00 4.15 H new ATOM 0 HG22 VAL A 17 21.886 17.312 0.784 1.00 4.15 H new ATOM 0 HG23 VAL A 17 20.913 15.903 1.270 1.00 4.15 H new ATOM 280 N LEU A 18 20.237 17.648 5.538 1.00 4.52 N ATOM 281 CA LEU A 18 19.800 18.314 6.760 1.00 41.03 C ATOM 282 C LEU A 18 20.860 18.198 7.852 1.00 50.02 C ATOM 283 O LEU A 18 20.987 19.078 8.704 1.00 24.12 O ATOM 284 CB LEU A 18 18.481 17.714 7.249 1.00 31.12 C ATOM 285 CG LEU A 18 18.593 16.447 8.097 1.00 73.10 C ATOM 286 CD1 LEU A 18 18.705 16.800 9.572 1.00 11.04 C ATOM 287 CD2 LEU A 18 17.399 15.535 7.853 1.00 32.11 C ATOM 0 H LEU A 18 19.772 16.759 5.353 1.00 4.52 H new ATOM 0 HA LEU A 18 19.650 19.370 6.535 1.00 41.03 H new ATOM 0 HB2 LEU A 18 17.954 18.471 7.830 1.00 31.12 H new ATOM 0 HB3 LEU A 18 17.862 17.492 6.380 1.00 31.12 H new ATOM 0 HG LEU A 18 19.497 15.914 7.803 1.00 73.10 H new ATOM 0 HD11 LEU A 18 18.784 15.886 10.160 1.00 11.04 H new ATOM 0 HD12 LEU A 18 19.592 17.413 9.733 1.00 11.04 H new ATOM 0 HD13 LEU A 18 17.820 17.355 9.882 1.00 11.04 H new ATOM 0 HD21 LEU A 18 17.495 14.638 8.465 1.00 32.11 H new ATOM 0 HD22 LEU A 18 16.481 16.059 8.119 1.00 32.11 H new ATOM 0 HD23 LEU A 18 17.365 15.254 6.800 1.00 32.11 H new ATOM 299 N HIS A 19 21.620 17.108 7.818 1.00 44.42 N ATOM 300 CA HIS A 19 22.671 16.879 8.803 1.00 25.20 C ATOM 301 C HIS A 19 23.851 17.818 8.568 1.00 24.21 C ATOM 302 O HIS A 19 24.278 18.533 9.473 1.00 35.45 O ATOM 303 CB HIS A 19 23.142 15.425 8.747 1.00 24.15 C ATOM 304 CG HIS A 19 24.448 15.192 9.444 1.00 62.05 C ATOM 305 ND1 HIS A 19 25.669 15.456 8.861 1.00 40.34 N ATOM 306 CD2 HIS A 19 24.718 14.718 10.682 1.00 65.14 C ATOM 307 CE1 HIS A 19 26.634 15.152 9.710 1.00 32.12 C ATOM 308 NE2 HIS A 19 26.084 14.703 10.824 1.00 33.43 N ATOM 0 H HIS A 19 21.528 16.370 7.120 1.00 44.42 H new ATOM 0 HA HIS A 19 22.259 17.083 9.792 1.00 25.20 H new ATOM 0 HB2 HIS A 19 22.381 14.787 9.196 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.237 15.122 7.704 1.00 24.15 H new ATOM 0 HD2 HIS A 19 23.994 14.409 11.421 1.00 65.14 H new ATOM 0 HE1 HIS A 19 27.693 15.253 9.525 1.00 32.12 H new ATOM 0 HE2 HIS A 19 26.591 14.395 11.654 1.00 33.43 H new ATOM 316 N LYS A 20 24.373 17.809 7.346 1.00 42.41 N ATOM 317 CA LYS A 20 25.503 18.659 6.990 1.00 10.32 C ATOM 318 C LYS A 20 25.081 20.124 6.923 1.00 42.20 C ATOM 319 O LYS A 20 23.891 20.436 6.871 1.00 11.34 O ATOM 320 CB LYS A 20 26.091 18.225 5.646 1.00 1.54 C ATOM 321 CG LYS A 20 27.155 19.169 5.114 1.00 31.54 C ATOM 322 CD LYS A 20 26.742 19.785 3.788 1.00 5.02 C ATOM 323 CE LYS A 20 25.738 20.910 3.986 1.00 70.12 C ATOM 324 NZ LYS A 20 26.291 22.007 4.828 1.00 44.12 N1+ ATOM 0 H LYS A 20 24.031 17.222 6.585 1.00 42.41 H new ATOM 0 HA LYS A 20 26.264 18.553 7.763 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.521 17.229 5.752 1.00 1.54 H new ATOM 0 HB3 LYS A 20 25.286 18.149 4.915 1.00 1.54 H new ATOM 0 HG2 LYS A 20 27.338 19.959 5.842 1.00 31.54 H new ATOM 0 HG3 LYS A 20 28.093 18.628 4.988 1.00 31.54 H new ATOM 0 HD2 LYS A 20 27.623 20.168 3.273 1.00 5.02 H new ATOM 0 HD3 LYS A 20 26.308 19.017 3.148 1.00 5.02 H new ATOM 0 HE2 LYS A 20 25.445 21.310 3.015 1.00 70.12 H new ATOM 0 HE3 LYS A 20 24.836 20.514 4.453 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 25.640 22.202 5.615 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 27.216 21.721 5.207 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 26.403 22.865 4.251 1.00 44.12 H new TER 338 LYS A 20