USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 256 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 15 SER OG : rot 37:sc= 1.16 USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= -0.112 (180deg=-0.121) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0207 X(o=-0.021,f=-0.0014) USER MOD Single : A 22 GLN : amide:sc= -2.58! C(o=-2.6!,f=-12!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -24.811 4.070 -1.557 1.00 53.22 N ATOM 9 CA ILE A 2 -24.026 3.570 -0.441 1.00 43.03 C ATOM 10 C ILE A 2 -23.599 2.129 -0.730 1.00 34.12 C ATOM 11 O ILE A 2 -22.599 1.655 -0.190 1.00 64.10 O ATOM 12 CB ILE A 2 -24.798 3.730 0.870 1.00 32.13 C ATOM 13 CG1 ILE A 2 -25.637 2.487 1.169 1.00 25.11 C ATOM 14 CG2 ILE A 2 -25.646 5.004 0.855 1.00 75.24 C ATOM 15 CD1 ILE A 2 -26.619 2.750 2.313 1.00 52.12 C ATOM 0 HA ILE A 2 -23.115 4.156 -0.322 1.00 43.03 H new ATOM 0 HB ILE A 2 -24.076 3.833 1.680 1.00 32.13 H new ATOM 0 HG12 ILE A 2 -26.186 2.191 0.275 1.00 25.11 H new ATOM 0 HG13 ILE A 2 -24.982 1.656 1.431 1.00 25.11 H new ATOM 0 HG21 ILE A 2 -26.185 5.094 1.798 1.00 75.24 H new ATOM 0 HG22 ILE A 2 -24.998 5.871 0.723 1.00 75.24 H new ATOM 0 HG23 ILE A 2 -26.360 4.956 0.033 1.00 75.24 H new ATOM 0 HD11 ILE A 2 -27.203 1.850 2.505 1.00 52.12 H new ATOM 0 HD12 ILE A 2 -26.066 3.022 3.212 1.00 52.12 H new ATOM 0 HD13 ILE A 2 -27.288 3.565 2.038 1.00 52.12 H new ATOM 27 N GLY A 3 -24.375 1.473 -1.580 1.00 22.34 N ATOM 28 CA GLY A 3 -24.088 0.097 -1.946 1.00 61.54 C ATOM 29 C GLY A 3 -22.883 0.020 -2.886 1.00 63.32 C ATOM 30 O GLY A 3 -22.113 -0.938 -2.836 1.00 15.41 O ATOM 0 H GLY A 3 -25.202 1.869 -2.026 1.00 22.34 H new ATOM 0 HA2 GLY A 3 -23.891 -0.489 -1.048 1.00 61.54 H new ATOM 0 HA3 GLY A 3 -24.960 -0.344 -2.429 1.00 61.54 H new ATOM 34 N ALA A 4 -22.757 1.040 -3.721 1.00 62.31 N ATOM 35 CA ALA A 4 -21.659 1.100 -4.670 1.00 41.11 C ATOM 36 C ALA A 4 -20.389 1.554 -3.947 1.00 2.52 C ATOM 37 O ALA A 4 -19.283 1.378 -4.457 1.00 23.24 O ATOM 38 CB ALA A 4 -22.033 2.028 -5.828 1.00 42.42 C ATOM 0 H ALA A 4 -23.398 1.833 -3.760 1.00 62.31 H new ATOM 0 HA ALA A 4 -21.464 0.114 -5.092 1.00 41.11 H new ATOM 0 HB1 ALA A 4 -21.208 2.072 -6.540 1.00 42.42 H new ATOM 0 HB2 ALA A 4 -22.923 1.646 -6.328 1.00 42.42 H new ATOM 0 HB3 ALA A 4 -22.234 3.028 -5.443 1.00 42.42 H new ATOM 44 N LEU A 5 -20.590 2.127 -2.770 1.00 4.21 N ATOM 45 CA LEU A 5 -19.475 2.607 -1.971 1.00 50.42 C ATOM 46 C LEU A 5 -18.633 1.415 -1.510 1.00 64.43 C ATOM 47 O LEU A 5 -17.424 1.540 -1.325 1.00 73.25 O ATOM 48 CB LEU A 5 -19.977 3.485 -0.823 1.00 72.45 C ATOM 49 CG LEU A 5 -18.956 3.809 0.270 1.00 72.12 C ATOM 50 CD1 LEU A 5 -17.828 4.686 -0.276 1.00 42.42 C ATOM 51 CD2 LEU A 5 -19.636 4.441 1.486 1.00 63.45 C ATOM 0 H LEU A 5 -21.508 2.270 -2.350 1.00 4.21 H new ATOM 0 HA LEU A 5 -18.825 3.245 -2.569 1.00 50.42 H new ATOM 0 HB2 LEU A 5 -20.341 4.423 -1.242 1.00 72.45 H new ATOM 0 HB3 LEU A 5 -20.831 2.990 -0.360 1.00 72.45 H new ATOM 0 HG LEU A 5 -18.505 2.874 0.603 1.00 72.12 H new ATOM 0 HD11 LEU A 5 -17.116 4.901 0.521 1.00 42.42 H new ATOM 0 HD12 LEU A 5 -17.319 4.162 -1.085 1.00 42.42 H new ATOM 0 HD13 LEU A 5 -18.244 5.620 -0.654 1.00 42.42 H new ATOM 0 HD21 LEU A 5 -18.888 4.661 2.248 1.00 63.45 H new ATOM 0 HD22 LEU A 5 -20.132 5.364 1.187 1.00 63.45 H new ATOM 0 HD23 LEU A 5 -20.373 3.748 1.891 1.00 63.45 H new ATOM 63 N PHE A 6 -19.306 0.287 -1.339 1.00 42.43 N ATOM 64 CA PHE A 6 -18.635 -0.926 -0.904 1.00 5.24 C ATOM 65 C PHE A 6 -17.329 -1.136 -1.672 1.00 20.14 C ATOM 66 O PHE A 6 -16.333 -1.579 -1.102 1.00 40.53 O ATOM 67 CB PHE A 6 -19.581 -2.092 -1.201 1.00 51.03 C ATOM 68 CG PHE A 6 -19.001 -3.466 -0.860 1.00 10.51 C ATOM 69 CD1 PHE A 6 -18.946 -4.437 -1.811 1.00 25.11 C ATOM 70 CD2 PHE A 6 -18.540 -3.717 0.395 1.00 4.24 C ATOM 71 CE1 PHE A 6 -18.408 -5.711 -1.493 1.00 43.33 C ATOM 72 CE2 PHE A 6 -18.003 -4.993 0.713 1.00 62.41 C ATOM 73 CZ PHE A 6 -17.948 -5.963 -0.239 1.00 73.00 C ATOM 0 H PHE A 6 -20.309 0.187 -1.494 1.00 42.43 H new ATOM 0 HA PHE A 6 -18.394 -0.858 0.157 1.00 5.24 H new ATOM 0 HB2 PHE A 6 -20.504 -1.949 -0.640 1.00 51.03 H new ATOM 0 HB3 PHE A 6 -19.844 -2.072 -2.258 1.00 51.03 H new ATOM 0 HD1 PHE A 6 -19.312 -4.238 -2.808 1.00 25.11 H new ATOM 0 HD2 PHE A 6 -18.582 -2.946 1.150 1.00 4.24 H new ATOM 0 HE1 PHE A 6 -18.364 -6.482 -2.248 1.00 43.33 H new ATOM 0 HE2 PHE A 6 -17.639 -5.193 1.710 1.00 62.41 H new ATOM 0 HZ PHE A 6 -17.539 -6.933 0.001 1.00 73.00 H new ATOM 83 N LEU A 7 -17.375 -0.808 -2.954 1.00 60.43 N ATOM 84 CA LEU A 7 -16.207 -0.955 -3.807 1.00 24.40 C ATOM 85 C LEU A 7 -15.054 -0.129 -3.232 1.00 51.13 C ATOM 86 O LEU A 7 -13.912 -0.586 -3.206 1.00 64.24 O ATOM 87 CB LEU A 7 -16.553 -0.601 -5.256 1.00 44.50 C ATOM 88 CG LEU A 7 -15.932 -1.495 -6.331 1.00 0.13 C ATOM 89 CD1 LEU A 7 -16.640 -1.310 -7.674 1.00 15.13 C ATOM 90 CD2 LEU A 7 -14.424 -1.256 -6.439 1.00 24.22 C ATOM 0 H LEU A 7 -18.203 -0.441 -3.424 1.00 60.43 H new ATOM 0 HA LEU A 7 -15.878 -1.994 -3.826 1.00 24.40 H new ATOM 0 HB2 LEU A 7 -17.637 -0.631 -5.368 1.00 44.50 H new ATOM 0 HB3 LEU A 7 -16.242 0.427 -5.442 1.00 44.50 H new ATOM 0 HG LEU A 7 -16.072 -2.534 -6.034 1.00 0.13 H new ATOM 0 HD11 LEU A 7 -16.179 -1.957 -8.420 1.00 15.13 H new ATOM 0 HD12 LEU A 7 -17.693 -1.570 -7.569 1.00 15.13 H new ATOM 0 HD13 LEU A 7 -16.553 -0.271 -7.991 1.00 15.13 H new ATOM 0 HD21 LEU A 7 -14.007 -1.904 -7.210 1.00 24.22 H new ATOM 0 HD22 LEU A 7 -14.239 -0.214 -6.701 1.00 24.22 H new ATOM 0 HD23 LEU A 7 -13.951 -1.479 -5.483 1.00 24.22 H new ATOM 102 N GLY A 8 -15.393 1.071 -2.785 1.00 64.53 N ATOM 103 CA GLY A 8 -14.400 1.964 -2.213 1.00 12.14 C ATOM 104 C GLY A 8 -13.917 1.448 -0.855 1.00 63.55 C ATOM 105 O GLY A 8 -12.812 1.772 -0.421 1.00 65.22 O ATOM 0 H GLY A 8 -16.341 1.446 -2.807 1.00 64.53 H new ATOM 0 HA2 GLY A 8 -13.553 2.056 -2.893 1.00 12.14 H new ATOM 0 HA3 GLY A 8 -14.826 2.961 -2.097 1.00 12.14 H new ATOM 109 N PHE A 9 -14.768 0.653 -0.224 1.00 1.11 N ATOM 110 CA PHE A 9 -14.442 0.089 1.075 1.00 15.41 C ATOM 111 C PHE A 9 -13.239 -0.852 0.977 1.00 2.14 C ATOM 112 O PHE A 9 -12.270 -0.706 1.722 1.00 64.33 O ATOM 113 CB PHE A 9 -15.663 -0.709 1.536 1.00 41.24 C ATOM 114 CG PHE A 9 -15.868 -0.713 3.052 1.00 73.51 C ATOM 115 CD1 PHE A 9 -17.124 -0.780 3.568 1.00 23.34 C ATOM 116 CD2 PHE A 9 -14.793 -0.650 3.884 1.00 41.34 C ATOM 117 CE1 PHE A 9 -17.314 -0.783 4.976 1.00 62.22 C ATOM 118 CE2 PHE A 9 -14.983 -0.654 5.291 1.00 40.41 C ATOM 119 CZ PHE A 9 -16.240 -0.721 5.808 1.00 73.55 C ATOM 0 H PHE A 9 -15.683 0.386 -0.588 1.00 1.11 H new ATOM 0 HA PHE A 9 -14.190 0.886 1.774 1.00 15.41 H new ATOM 0 HB2 PHE A 9 -16.553 -0.298 1.060 1.00 41.24 H new ATOM 0 HB3 PHE A 9 -15.563 -1.738 1.191 1.00 41.24 H new ATOM 0 HD1 PHE A 9 -17.977 -0.831 2.908 1.00 23.34 H new ATOM 0 HD2 PHE A 9 -13.795 -0.597 3.474 1.00 41.34 H new ATOM 0 HE1 PHE A 9 -18.312 -0.835 5.386 1.00 62.22 H new ATOM 0 HE2 PHE A 9 -14.130 -0.604 5.951 1.00 40.41 H new ATOM 0 HZ PHE A 9 -16.385 -0.725 6.878 1.00 73.55 H new ATOM 129 N LEU A 10 -13.341 -1.797 0.055 1.00 41.04 N ATOM 130 CA LEU A 10 -12.275 -2.762 -0.149 1.00 75.22 C ATOM 131 C LEU A 10 -11.144 -2.106 -0.945 1.00 22.24 C ATOM 132 O LEU A 10 -9.987 -2.506 -0.832 1.00 14.44 O ATOM 133 CB LEU A 10 -12.821 -4.037 -0.795 1.00 62.25 C ATOM 134 CG LEU A 10 -14.185 -4.512 -0.292 1.00 12.14 C ATOM 135 CD1 LEU A 10 -14.651 -5.752 -1.058 1.00 11.35 C ATOM 136 CD2 LEU A 10 -14.158 -4.748 1.220 1.00 44.14 C ATOM 0 H LEU A 10 -14.146 -1.915 -0.560 1.00 41.04 H new ATOM 0 HA LEU A 10 -11.855 -3.072 0.808 1.00 75.22 H new ATOM 0 HB2 LEU A 10 -12.889 -3.875 -1.871 1.00 62.25 H new ATOM 0 HB3 LEU A 10 -12.099 -4.838 -0.638 1.00 62.25 H new ATOM 0 HG LEU A 10 -14.914 -3.724 -0.483 1.00 12.14 H new ATOM 0 HD11 LEU A 10 -15.623 -6.069 -0.681 1.00 11.35 H new ATOM 0 HD12 LEU A 10 -14.733 -5.515 -2.119 1.00 11.35 H new ATOM 0 HD13 LEU A 10 -13.929 -6.557 -0.921 1.00 11.35 H new ATOM 0 HD21 LEU A 10 -15.140 -5.085 1.553 1.00 44.14 H new ATOM 0 HD22 LEU A 10 -13.414 -5.508 1.456 1.00 44.14 H new ATOM 0 HD23 LEU A 10 -13.902 -3.819 1.729 1.00 44.14 H new ATOM 148 N GLY A 11 -11.519 -1.108 -1.733 1.00 10.53 N ATOM 149 CA GLY A 11 -10.552 -0.392 -2.547 1.00 14.04 C ATOM 150 C GLY A 11 -9.763 0.613 -1.704 1.00 41.44 C ATOM 151 O GLY A 11 -8.649 0.988 -2.062 1.00 74.44 O ATOM 0 H GLY A 11 -12.480 -0.779 -1.825 1.00 10.53 H new ATOM 0 HA2 GLY A 11 -9.866 -1.101 -3.011 1.00 14.04 H new ATOM 0 HA3 GLY A 11 -11.066 0.129 -3.354 1.00 14.04 H new ATOM 155 N ALA A 12 -10.373 1.018 -0.600 1.00 23.32 N ATOM 156 CA ALA A 12 -9.742 1.972 0.297 1.00 40.13 C ATOM 157 C ALA A 12 -8.475 1.348 0.888 1.00 64.21 C ATOM 158 O ALA A 12 -7.455 2.022 1.029 1.00 65.31 O ATOM 159 CB ALA A 12 -10.740 2.397 1.375 1.00 32.34 C ATOM 0 H ALA A 12 -11.298 0.703 -0.306 1.00 23.32 H new ATOM 0 HA ALA A 12 -9.446 2.870 -0.245 1.00 40.13 H new ATOM 0 HB1 ALA A 12 -10.267 3.112 2.047 1.00 32.34 H new ATOM 0 HB2 ALA A 12 -11.608 2.860 0.905 1.00 32.34 H new ATOM 0 HB3 ALA A 12 -11.058 1.522 1.942 1.00 32.34 H new ATOM 165 N ALA A 13 -8.582 0.070 1.218 1.00 62.45 N ATOM 166 CA ALA A 13 -7.458 -0.652 1.790 1.00 64.13 C ATOM 167 C ALA A 13 -6.262 -0.558 0.841 1.00 13.33 C ATOM 168 O ALA A 13 -5.114 -0.665 1.272 1.00 43.43 O ATOM 169 CB ALA A 13 -7.869 -2.099 2.069 1.00 64.21 C ATOM 0 H ALA A 13 -9.430 -0.485 1.100 1.00 62.45 H new ATOM 0 HA ALA A 13 -7.161 -0.209 2.741 1.00 64.13 H new ATOM 0 HB1 ALA A 13 -7.026 -2.640 2.498 1.00 64.21 H new ATOM 0 HB2 ALA A 13 -8.703 -2.111 2.771 1.00 64.21 H new ATOM 0 HB3 ALA A 13 -8.171 -2.577 1.137 1.00 64.21 H new ATOM 175 N GLY A 14 -6.570 -0.360 -0.432 1.00 52.23 N ATOM 176 CA GLY A 14 -5.534 -0.251 -1.444 1.00 72.43 C ATOM 177 C GLY A 14 -4.685 1.004 -1.228 1.00 63.20 C ATOM 178 O GLY A 14 -3.468 0.916 -1.081 1.00 34.42 O ATOM 0 H GLY A 14 -7.523 -0.272 -0.786 1.00 52.23 H new ATOM 0 HA2 GLY A 14 -4.897 -1.135 -1.414 1.00 72.43 H new ATOM 0 HA3 GLY A 14 -5.989 -0.220 -2.434 1.00 72.43 H new ATOM 182 N SER A 15 -5.363 2.143 -1.216 1.00 11.31 N ATOM 183 CA SER A 15 -4.687 3.414 -1.021 1.00 25.01 C ATOM 184 C SER A 15 -3.881 3.383 0.278 1.00 15.23 C ATOM 185 O SER A 15 -2.828 4.013 0.376 1.00 73.23 O ATOM 186 CB SER A 15 -5.688 4.571 -0.996 1.00 73.51 C ATOM 187 OG SER A 15 -6.988 4.145 -0.597 1.00 75.43 O ATOM 0 H SER A 15 -6.373 2.212 -1.338 1.00 11.31 H new ATOM 0 HA SER A 15 -4.008 3.573 -1.859 1.00 25.01 H new ATOM 0 HB2 SER A 15 -5.334 5.342 -0.312 1.00 73.51 H new ATOM 0 HB3 SER A 15 -5.743 5.024 -1.986 1.00 73.51 H new ATOM 0 HG SER A 15 -6.908 3.456 0.096 1.00 75.43 H new ATOM 193 N LYS A 16 -4.403 2.643 1.246 1.00 63.14 N ATOM 194 CA LYS A 16 -3.744 2.522 2.535 1.00 24.21 C ATOM 195 C LYS A 16 -2.455 1.715 2.370 1.00 31.51 C ATOM 196 O LYS A 16 -1.372 2.197 2.698 1.00 51.32 O ATOM 197 CB LYS A 16 -4.705 1.941 3.575 1.00 52.54 C ATOM 198 CG LYS A 16 -5.868 2.897 3.843 1.00 35.24 C ATOM 199 CD LYS A 16 -6.987 2.198 4.616 1.00 12.44 C ATOM 200 CE LYS A 16 -7.940 3.217 5.243 1.00 4.03 C ATOM 201 NZ LYS A 16 -9.006 3.587 4.286 1.00 61.53 N ATOM 0 H LYS A 16 -5.275 2.121 1.163 1.00 63.14 H new ATOM 0 HA LYS A 16 -3.459 3.504 2.911 1.00 24.21 H new ATOM 0 HB2 LYS A 16 -5.090 0.984 3.224 1.00 52.54 H new ATOM 0 HB3 LYS A 16 -4.168 1.747 4.503 1.00 52.54 H new ATOM 0 HG2 LYS A 16 -5.513 3.757 4.410 1.00 35.24 H new ATOM 0 HG3 LYS A 16 -6.256 3.276 2.898 1.00 35.24 H new ATOM 0 HD2 LYS A 16 -7.541 1.541 3.946 1.00 12.44 H new ATOM 0 HD3 LYS A 16 -6.557 1.569 5.396 1.00 12.44 H new ATOM 0 HE2 LYS A 16 -8.384 2.800 6.147 1.00 4.03 H new ATOM 0 HE3 LYS A 16 -7.386 4.107 5.541 1.00 4.03 H new ATOM 0 HZ1 LYS A 16 -9.383 4.524 4.532 1.00 61.53 H new ATOM 0 HZ2 LYS A 16 -8.614 3.613 3.323 1.00 61.53 H new ATOM 0 HZ3 LYS A 16 -9.771 2.884 4.329 1.00 61.53 H new ATOM 214 N LYS A 17 -2.614 0.503 1.862 1.00 72.13 N ATOM 215 CA LYS A 17 -1.476 -0.376 1.649 1.00 23.53 C ATOM 216 C LYS A 17 -0.839 -0.059 0.294 1.00 24.04 C ATOM 217 O LYS A 17 -0.107 0.920 0.163 1.00 61.54 O ATOM 218 CB LYS A 17 -1.892 -1.839 1.806 1.00 42.00 C ATOM 219 CG LYS A 17 -1.968 -2.232 3.283 1.00 41.22 C ATOM 220 CD LYS A 17 -2.735 -1.182 4.090 1.00 40.42 C ATOM 221 CE LYS A 17 -2.995 -1.671 5.516 1.00 14.25 C ATOM 222 NZ LYS A 17 -1.807 -1.438 6.370 1.00 70.33 N ATOM 0 H LYS A 17 -3.514 0.108 1.591 1.00 72.13 H new ATOM 0 HA LYS A 17 -0.714 -0.203 2.408 1.00 23.53 H new ATOM 0 HB2 LYS A 17 -2.861 -1.998 1.333 1.00 42.00 H new ATOM 0 HB3 LYS A 17 -1.177 -2.481 1.291 1.00 42.00 H new ATOM 0 HG2 LYS A 17 -2.458 -3.201 3.381 1.00 41.22 H new ATOM 0 HG3 LYS A 17 -0.961 -2.342 3.686 1.00 41.22 H new ATOM 0 HD2 LYS A 17 -2.166 -0.253 4.118 1.00 40.42 H new ATOM 0 HD3 LYS A 17 -3.683 -0.961 3.599 1.00 40.42 H new ATOM 0 HE2 LYS A 17 -3.857 -1.151 5.933 1.00 14.25 H new ATOM 0 HE3 LYS A 17 -3.238 -2.733 5.504 1.00 14.25 H new ATOM 0 HZ1 LYS A 17 -2.001 -1.776 7.334 1.00 70.33 H new ATOM 0 HZ2 LYS A 17 -0.992 -1.954 5.980 1.00 70.33 H new ATOM 0 HZ3 LYS A 17 -1.592 -0.421 6.396 1.00 70.33 H new ATOM 254 N LYS A 19 4.757 -1.884 0.741 1.00 44.34 N ATOM 255 CA LYS A 19 5.668 -1.031 -0.004 1.00 3.33 C ATOM 256 C LYS A 19 7.107 -1.354 0.402 1.00 20.13 C ATOM 257 O LYS A 19 7.434 -2.507 0.679 1.00 2.13 O ATOM 258 CB LYS A 19 5.292 0.441 0.180 1.00 53.21 C ATOM 259 CG LYS A 19 3.780 0.639 0.066 1.00 23.43 C ATOM 260 CD LYS A 19 3.446 1.741 -0.942 1.00 21.52 C ATOM 261 CE LYS A 19 3.852 3.116 -0.407 1.00 45.34 C ATOM 262 NZ LYS A 19 3.820 4.124 -1.490 1.00 44.42 N ATOM 0 HA LYS A 19 5.587 -1.226 -1.073 1.00 3.33 H new ATOM 0 HB2 LYS A 19 5.635 0.789 1.154 1.00 53.21 H new ATOM 0 HB3 LYS A 19 5.799 1.046 -0.571 1.00 53.21 H new ATOM 0 HG2 LYS A 19 3.309 -0.295 -0.241 1.00 23.43 H new ATOM 0 HG3 LYS A 19 3.369 0.897 1.042 1.00 23.43 H new ATOM 0 HD2 LYS A 19 3.961 1.546 -1.883 1.00 21.52 H new ATOM 0 HD3 LYS A 19 2.377 1.731 -1.156 1.00 21.52 H new ATOM 0 HE2 LYS A 19 3.177 3.414 0.395 1.00 45.34 H new ATOM 0 HE3 LYS A 19 4.853 3.065 0.021 1.00 45.34 H new ATOM 0 HZ1 LYS A 19 4.098 5.051 -1.110 1.00 44.42 H new ATOM 0 HZ2 LYS A 19 4.482 3.846 -2.243 1.00 44.42 H new ATOM 0 HZ3 LYS A 19 2.858 4.184 -1.880 1.00 44.42 H new ATOM 275 N ASN A 20 7.929 -0.315 0.423 1.00 12.41 N ATOM 276 CA ASN A 20 9.327 -0.473 0.789 1.00 3.23 C ATOM 277 C ASN A 20 9.833 0.823 1.424 1.00 2.13 C ATOM 278 O ASN A 20 10.103 1.798 0.724 1.00 43.52 O ATOM 279 CB ASN A 20 10.189 -0.766 -0.441 1.00 1.44 C ATOM 280 CG ASN A 20 10.145 -2.252 -0.799 1.00 74.43 C ATOM 281 OD1 ASN A 20 10.908 -3.061 -0.298 1.00 34.12 O ATOM 282 ND2 ASN A 20 9.212 -2.566 -1.694 1.00 32.52 N ATOM 0 H ASN A 20 7.654 0.640 0.193 1.00 12.41 H new ATOM 0 HA ASN A 20 9.401 -1.307 1.487 1.00 3.23 H new ATOM 0 HB2 ASN A 20 9.837 -0.174 -1.286 1.00 1.44 H new ATOM 0 HB3 ASN A 20 11.219 -0.465 -0.248 1.00 1.44 H new ATOM 0 HD21 ASN A 20 9.103 -3.533 -2.000 1.00 32.52 H new ATOM 0 HD22 ASN A 20 8.605 -1.840 -2.074 1.00 32.52 H new ATOM 289 N GLU A 21 9.947 0.793 2.744 1.00 14.00 N ATOM 290 CA GLU A 21 10.416 1.954 3.481 1.00 51.33 C ATOM 291 C GLU A 21 11.843 2.310 3.058 1.00 23.31 C ATOM 292 O GLU A 21 12.232 3.477 3.095 1.00 41.43 O ATOM 293 CB GLU A 21 10.336 1.714 4.990 1.00 4.15 C ATOM 294 CG GLU A 21 8.881 1.588 5.449 1.00 62.42 C ATOM 295 CD GLU A 21 8.663 0.290 6.227 1.00 24.22 C ATOM 296 OE1 GLU A 21 9.212 -0.758 5.854 1.00 23.55 O ATOM 297 OE2 GLU A 21 7.890 0.394 7.256 1.00 71.33 O ATOM 0 H GLU A 21 9.723 -0.017 3.322 1.00 14.00 H new ATOM 0 HA GLU A 21 9.766 2.797 3.245 1.00 51.33 H new ATOM 0 HB2 GLU A 21 10.882 0.806 5.247 1.00 4.15 H new ATOM 0 HB3 GLU A 21 10.818 2.536 5.519 1.00 4.15 H new ATOM 0 HG2 GLU A 21 8.618 2.440 6.076 1.00 62.42 H new ATOM 0 HG3 GLU A 21 8.219 1.613 4.583 1.00 62.42 H new ATOM 305 N GLN A 22 12.583 1.284 2.666 1.00 54.52 N ATOM 306 CA GLN A 22 13.959 1.474 2.237 1.00 61.34 C ATOM 307 C GLN A 22 14.027 2.526 1.127 1.00 54.44 C ATOM 308 O GLN A 22 14.961 3.324 1.080 1.00 54.40 O ATOM 309 CB GLN A 22 14.577 0.153 1.779 1.00 53.45 C ATOM 310 CG GLN A 22 15.556 -0.387 2.825 1.00 60.24 C ATOM 311 CD GLN A 22 14.860 -0.590 4.172 1.00 3.11 C ATOM 312 OE1 GLN A 22 13.776 -0.088 4.423 1.00 42.12 O ATOM 313 NE2 GLN A 22 15.542 -1.351 5.024 1.00 42.14 N ATOM 0 H GLN A 22 12.256 0.318 2.636 1.00 54.52 H new ATOM 0 HA GLN A 22 14.539 1.833 3.087 1.00 61.34 H new ATOM 0 HB2 GLN A 22 13.789 -0.579 1.601 1.00 53.45 H new ATOM 0 HB3 GLN A 22 15.096 0.299 0.832 1.00 53.45 H new ATOM 0 HG2 GLN A 22 15.976 -1.333 2.482 1.00 60.24 H new ATOM 0 HG3 GLN A 22 16.388 0.307 2.942 1.00 60.24 H new ATOM 0 HE21 GLN A 22 16.444 -1.740 4.750 1.00 42.14 H new ATOM 0 HE22 GLN A 22 15.163 -1.545 5.951 1.00 42.14 H new ATOM 322 N GLU A 23 13.026 2.491 0.260 1.00 31.24 N ATOM 323 CA GLU A 23 12.961 3.431 -0.846 1.00 4.21 C ATOM 324 C GLU A 23 12.931 4.868 -0.320 1.00 70.22 C ATOM 325 O GLU A 23 13.478 5.773 -0.949 1.00 24.34 O ATOM 326 CB GLU A 23 11.750 3.148 -1.736 1.00 42.32 C ATOM 327 CG GLU A 23 11.988 1.914 -2.609 1.00 61.13 C ATOM 328 CD GLU A 23 10.929 1.808 -3.709 1.00 43.42 C ATOM 329 OE1 GLU A 23 9.997 2.624 -3.753 1.00 24.24 O ATOM 330 OE2 GLU A 23 11.100 0.834 -4.539 1.00 21.33 O ATOM 0 H GLU A 23 12.253 1.826 0.301 1.00 31.24 H new ATOM 0 HA GLU A 23 13.856 3.306 -1.456 1.00 4.21 H new ATOM 0 HB2 GLU A 23 10.867 2.995 -1.116 1.00 42.32 H new ATOM 0 HB3 GLU A 23 11.549 4.012 -2.369 1.00 42.32 H new ATOM 0 HG2 GLU A 23 12.980 1.968 -3.058 1.00 61.13 H new ATOM 0 HG3 GLU A 23 11.966 1.017 -1.990 1.00 61.13 H new ATOM 338 N LEU A 24 12.286 5.032 0.826 1.00 55.00 N ATOM 339 CA LEU A 24 12.179 6.343 1.442 1.00 24.12 C ATOM 340 C LEU A 24 13.525 6.724 2.062 1.00 53.14 C ATOM 341 O LEU A 24 13.914 7.890 2.041 1.00 73.01 O ATOM 342 CB LEU A 24 11.015 6.374 2.435 1.00 44.34 C ATOM 343 CG LEU A 24 10.294 7.714 2.582 1.00 22.54 C ATOM 344 CD1 LEU A 24 11.177 8.736 3.301 1.00 65.24 C ATOM 345 CD2 LEU A 24 9.811 8.230 1.224 1.00 30.31 C ATOM 0 H LEU A 24 11.833 4.279 1.343 1.00 55.00 H new ATOM 0 HA LEU A 24 11.949 7.098 0.691 1.00 24.12 H new ATOM 0 HB2 LEU A 24 10.285 5.623 2.132 1.00 44.34 H new ATOM 0 HB3 LEU A 24 11.391 6.077 3.414 1.00 44.34 H new ATOM 0 HG LEU A 24 9.410 7.559 3.201 1.00 22.54 H new ATOM 0 HD11 LEU A 24 10.640 9.680 3.392 1.00 65.24 H new ATOM 0 HD12 LEU A 24 11.429 8.364 4.294 1.00 65.24 H new ATOM 0 HD13 LEU A 24 12.092 8.893 2.729 1.00 65.24 H new ATOM 0 HD21 LEU A 24 9.302 9.184 1.358 1.00 30.31 H new ATOM 0 HD22 LEU A 24 10.666 8.364 0.561 1.00 30.31 H new ATOM 0 HD23 LEU A 24 9.121 7.509 0.785 1.00 30.31 H new ATOM 357 N LEU A 25 14.199 5.716 2.597 1.00 12.14 N ATOM 358 CA LEU A 25 15.494 5.931 3.222 1.00 41.13 C ATOM 359 C LEU A 25 16.506 6.350 2.154 1.00 35.51 C ATOM 360 O LEU A 25 17.413 7.135 2.428 1.00 42.32 O ATOM 361 CB LEU A 25 15.915 4.695 4.018 1.00 54.31 C ATOM 362 CG LEU A 25 17.259 4.791 4.746 1.00 63.30 C ATOM 363 CD1 LEU A 25 17.059 5.160 6.217 1.00 75.02 C ATOM 364 CD2 LEU A 25 18.065 3.502 4.581 1.00 40.52 C ATOM 0 H LEU A 25 13.873 4.749 2.611 1.00 12.14 H new ATOM 0 HA LEU A 25 15.439 6.744 3.946 1.00 41.13 H new ATOM 0 HB2 LEU A 25 15.140 4.480 4.754 1.00 54.31 H new ATOM 0 HB3 LEU A 25 15.953 3.844 3.337 1.00 54.31 H new ATOM 0 HG LEU A 25 17.840 5.593 4.289 1.00 63.30 H new ATOM 0 HD11 LEU A 25 18.028 5.222 6.712 1.00 75.02 H new ATOM 0 HD12 LEU A 25 16.555 6.124 6.285 1.00 75.02 H new ATOM 0 HD13 LEU A 25 16.451 4.397 6.704 1.00 75.02 H new ATOM 0 HD21 LEU A 25 19.015 3.597 5.107 1.00 40.52 H new ATOM 0 HD22 LEU A 25 17.502 2.665 4.995 1.00 40.52 H new ATOM 0 HD23 LEU A 25 18.253 3.324 3.522 1.00 40.52 H new ATOM 376 N GLU A 26 16.318 5.808 0.960 1.00 22.51 N ATOM 377 CA GLU A 26 17.203 6.117 -0.150 1.00 72.33 C ATOM 378 C GLU A 26 17.283 7.631 -0.362 1.00 5.43 C ATOM 379 O GLU A 26 18.354 8.166 -0.641 1.00 64.21 O ATOM 380 CB GLU A 26 16.749 5.408 -1.428 1.00 13.54 C ATOM 381 CG GLU A 26 17.934 4.763 -2.147 1.00 51.24 C ATOM 382 CD GLU A 26 18.168 3.335 -1.648 1.00 23.21 C ATOM 383 OE1 GLU A 26 19.218 3.051 -1.052 1.00 63.40 O ATOM 384 OE2 GLU A 26 17.212 2.507 -1.898 1.00 63.34 O ATOM 0 H GLU A 26 15.566 5.157 0.737 1.00 22.51 H new ATOM 0 HA GLU A 26 18.200 5.751 0.095 1.00 72.33 H new ATOM 0 HB2 GLU A 26 16.010 4.646 -1.182 1.00 13.54 H new ATOM 0 HB3 GLU A 26 16.262 6.123 -2.091 1.00 13.54 H new ATOM 0 HG2 GLU A 26 17.749 4.751 -3.221 1.00 51.24 H new ATOM 0 HG3 GLU A 26 18.831 5.360 -1.985 1.00 51.24 H new ATOM 392 N LEU A 27 16.135 8.276 -0.219 1.00 33.31 N ATOM 393 CA LEU A 27 16.061 9.717 -0.391 1.00 25.45 C ATOM 394 C LEU A 27 16.827 10.402 0.744 1.00 4.11 C ATOM 395 O LEU A 27 17.401 11.473 0.552 1.00 52.20 O ATOM 396 CB LEU A 27 14.604 10.169 -0.509 1.00 60.40 C ATOM 397 CG LEU A 27 14.346 11.369 -1.423 1.00 11.22 C ATOM 398 CD1 LEU A 27 15.123 12.598 -0.946 1.00 63.11 C ATOM 399 CD2 LEU A 27 14.656 11.024 -2.881 1.00 10.22 C ATOM 0 H LEU A 27 15.249 7.828 0.014 1.00 33.31 H new ATOM 0 HA LEU A 27 16.539 10.014 -1.324 1.00 25.45 H new ATOM 0 HB2 LEU A 27 14.012 9.328 -0.870 1.00 60.40 H new ATOM 0 HB3 LEU A 27 14.238 10.412 0.488 1.00 60.40 H new ATOM 0 HG LEU A 27 13.286 11.618 -1.370 1.00 11.22 H new ATOM 0 HD11 LEU A 27 14.922 13.437 -1.613 1.00 63.11 H new ATOM 0 HD12 LEU A 27 14.810 12.856 0.066 1.00 63.11 H new ATOM 0 HD13 LEU A 27 16.191 12.378 -0.951 1.00 63.11 H new ATOM 0 HD21 LEU A 27 14.464 11.894 -3.509 1.00 10.22 H new ATOM 0 HD22 LEU A 27 15.703 10.734 -2.972 1.00 10.22 H new ATOM 0 HD23 LEU A 27 14.022 10.198 -3.202 1.00 10.22 H new ATOM 411 N ASP A 28 16.809 9.756 1.900 1.00 14.12 N ATOM 412 CA ASP A 28 17.495 10.289 3.066 1.00 22.41 C ATOM 413 C ASP A 28 18.974 10.490 2.734 1.00 52.41 C ATOM 414 O ASP A 28 19.523 11.568 2.955 1.00 10.25 O ATOM 415 CB ASP A 28 17.402 9.323 4.248 1.00 15.22 C ATOM 416 CG ASP A 28 18.731 8.698 4.679 1.00 62.14 C ATOM 417 OD1 ASP A 28 19.058 7.565 4.292 1.00 34.34 O ATOM 418 OD2 ASP A 28 19.454 9.434 5.452 1.00 12.43 O ATOM 0 H ASP A 28 16.331 8.869 2.055 1.00 14.12 H new ATOM 0 HA ASP A 28 17.021 11.233 3.334 1.00 22.41 H new ATOM 0 HB2 ASP A 28 16.975 9.854 5.099 1.00 15.22 H new ATOM 0 HB3 ASP A 28 16.708 8.523 3.990 1.00 15.22 H new ATOM 424 N LYS A 29 19.579 9.435 2.208 1.00 52.41 N ATOM 425 CA LYS A 29 20.985 9.482 1.843 1.00 43.11 C ATOM 426 C LYS A 29 21.179 10.489 0.708 1.00 23.25 C ATOM 427 O LYS A 29 22.180 11.205 0.673 1.00 45.54 O ATOM 428 CB LYS A 29 21.500 8.079 1.515 1.00 0.14 C ATOM 429 CG LYS A 29 21.036 7.066 2.563 1.00 44.20 C ATOM 430 CD LYS A 29 21.853 5.775 2.478 1.00 70.44 C ATOM 431 CE LYS A 29 21.017 4.635 1.893 1.00 53.22 C ATOM 432 NZ LYS A 29 21.481 3.331 2.419 1.00 3.44 N ATOM 0 H LYS A 29 19.121 8.542 2.026 1.00 52.41 H new ATOM 0 HA LYS A 29 21.586 9.829 2.684 1.00 43.11 H new ATOM 0 HB2 LYS A 29 21.143 7.778 0.530 1.00 0.14 H new ATOM 0 HB3 LYS A 29 22.589 8.089 1.470 1.00 0.14 H new ATOM 0 HG2 LYS A 29 21.134 7.497 3.559 1.00 44.20 H new ATOM 0 HG3 LYS A 29 19.980 6.842 2.415 1.00 44.20 H new ATOM 0 HD2 LYS A 29 22.735 5.939 1.859 1.00 70.44 H new ATOM 0 HD3 LYS A 29 22.207 5.499 3.471 1.00 70.44 H new ATOM 0 HE2 LYS A 29 19.966 4.781 2.142 1.00 53.22 H new ATOM 0 HE3 LYS A 29 21.091 4.643 0.806 1.00 53.22 H new ATOM 0 HZ1 LYS A 29 20.904 2.567 2.013 1.00 3.44 H new ATOM 0 HZ2 LYS A 29 22.478 3.187 2.160 1.00 3.44 H new ATOM 0 HZ3 LYS A 29 21.388 3.321 3.455 1.00 3.44 H new ATOM 445 N TRP A 30 20.207 10.515 -0.191 1.00 42.22 N ATOM 446 CA TRP A 30 20.259 11.423 -1.324 1.00 50.22 C ATOM 447 C TRP A 30 20.317 12.852 -0.782 1.00 21.23 C ATOM 448 O TRP A 30 20.809 13.756 -1.456 1.00 4.12 O ATOM 449 CB TRP A 30 19.078 11.189 -2.269 1.00 51.44 C ATOM 450 CG TRP A 30 19.236 11.852 -3.639 1.00 2.15 C ATOM 451 CD1 TRP A 30 19.504 11.266 -4.813 1.00 35.41 C ATOM 452 CD2 TRP A 30 19.123 13.261 -3.930 1.00 24.34 C ATOM 453 NE1 TRP A 30 19.573 12.190 -5.836 1.00 34.12 N ATOM 454 CE2 TRP A 30 19.334 13.442 -5.282 1.00 2.53 C ATOM 455 CE3 TRP A 30 18.852 14.347 -3.078 1.00 44.04 C ATOM 456 CZ2 TRP A 30 19.295 14.696 -5.902 1.00 65.04 C ATOM 457 CZ3 TRP A 30 18.817 15.594 -3.715 1.00 31.33 C ATOM 458 CH2 TRP A 30 19.026 15.793 -5.074 1.00 14.12 C ATOM 0 H TRP A 30 19.378 9.921 -0.158 1.00 42.22 H new ATOM 0 HA TRP A 30 21.151 11.242 -1.923 1.00 50.22 H new ATOM 0 HB2 TRP A 30 18.945 10.116 -2.409 1.00 51.44 H new ATOM 0 HB3 TRP A 30 18.169 11.564 -1.798 1.00 51.44 H new ATOM 0 HD1 TRP A 30 19.648 10.204 -4.943 1.00 35.41 H new ATOM 0 HE1 TRP A 30 19.764 11.991 -6.818 1.00 34.12 H new ATOM 0 HE3 TRP A 30 18.684 14.229 -2.018 1.00 44.04 H new ATOM 0 HZ2 TRP A 30 19.463 14.812 -6.963 1.00 65.04 H new ATOM 0 HZ3 TRP A 30 18.613 16.463 -3.106 1.00 31.33 H new ATOM 0 HH2 TRP A 30 18.981 16.789 -5.490 1.00 14.12 H new ATOM 469 N ALA A 31 19.807 13.012 0.430 1.00 22.44 N ATOM 470 CA ALA A 31 19.794 14.317 1.070 1.00 15.34 C ATOM 471 C ALA A 31 21.227 14.843 1.174 1.00 54.15 C ATOM 472 O ALA A 31 21.451 16.053 1.150 1.00 41.12 O ATOM 473 CB ALA A 31 19.114 14.209 2.436 1.00 10.41 C ATOM 0 H ALA A 31 19.400 12.260 0.986 1.00 22.44 H new ATOM 0 HA ALA A 31 19.222 15.030 0.476 1.00 15.34 H new ATOM 0 HB1 ALA A 31 19.104 15.188 2.916 1.00 10.41 H new ATOM 0 HB2 ALA A 31 18.090 13.858 2.306 1.00 10.41 H new ATOM 0 HB3 ALA A 31 19.662 13.504 3.061 1.00 10.41 H new ATOM 479 N SER A 32 22.161 13.909 1.284 1.00 4.44 N ATOM 480 CA SER A 32 23.566 14.264 1.391 1.00 63.32 C ATOM 481 C SER A 32 23.958 15.198 0.244 1.00 62.14 C ATOM 482 O SER A 32 24.814 16.065 0.410 1.00 5.24 O ATOM 483 CB SER A 32 24.451 13.016 1.385 1.00 1.13 C ATOM 484 OG SER A 32 25.756 13.286 1.888 1.00 35.40 O ATOM 0 H SER A 32 21.972 12.907 1.301 1.00 4.44 H new ATOM 0 HA SER A 32 23.718 14.780 2.339 1.00 63.32 H new ATOM 0 HB2 SER A 32 23.984 12.237 1.988 1.00 1.13 H new ATOM 0 HB3 SER A 32 24.527 12.630 0.368 1.00 1.13 H new ATOM 0 HG SER A 32 26.290 12.465 1.870 1.00 35.40 H new ATOM 490 N LEU A 33 23.312 14.988 -0.894 1.00 14.21 N ATOM 491 CA LEU A 33 23.583 15.800 -2.068 1.00 22.34 C ATOM 492 C LEU A 33 23.446 17.279 -1.703 1.00 30.23 C ATOM 493 O LEU A 33 24.211 18.114 -2.182 1.00 32.43 O ATOM 494 CB LEU A 33 22.691 15.370 -3.235 1.00 31.22 C ATOM 495 CG LEU A 33 23.349 15.367 -4.617 1.00 4.44 C ATOM 496 CD1 LEU A 33 23.524 13.938 -5.136 1.00 62.12 C ATOM 497 CD2 LEU A 33 22.567 16.242 -5.597 1.00 63.51 C ATOM 0 H LEU A 33 22.602 14.268 -1.028 1.00 14.21 H new ATOM 0 HA LEU A 33 24.608 15.648 -2.407 1.00 22.34 H new ATOM 0 HB2 LEU A 33 22.317 14.367 -3.030 1.00 31.22 H new ATOM 0 HB3 LEU A 33 21.826 16.032 -3.268 1.00 31.22 H new ATOM 0 HG LEU A 33 24.345 15.800 -4.524 1.00 4.44 H new ATOM 0 HD11 LEU A 33 23.994 13.963 -6.119 1.00 62.12 H new ATOM 0 HD12 LEU A 33 24.154 13.375 -4.447 1.00 62.12 H new ATOM 0 HD13 LEU A 33 22.549 13.456 -5.212 1.00 62.12 H new ATOM 0 HD21 LEU A 33 23.055 16.223 -6.571 1.00 63.51 H new ATOM 0 HD22 LEU A 33 21.550 15.861 -5.693 1.00 63.51 H new ATOM 0 HD23 LEU A 33 22.537 17.267 -5.226 1.00 63.51 H new ATOM 509 N TRP A 34 22.465 17.559 -0.856 1.00 60.43 N ATOM 510 CA TRP A 34 22.218 18.923 -0.420 1.00 73.34 C ATOM 511 C TRP A 34 23.544 19.512 0.065 1.00 52.34 C ATOM 512 O TRP A 34 23.945 20.591 -0.369 1.00 45.43 O ATOM 513 CB TRP A 34 21.118 18.969 0.642 1.00 52.35 C ATOM 514 CG TRP A 34 19.719 18.661 0.104 1.00 74.11 C ATOM 515 CD1 TRP A 34 19.281 17.522 -0.451 1.00 35.31 C ATOM 516 CD2 TRP A 34 18.587 19.555 0.093 1.00 73.13 C ATOM 517 NE1 TRP A 34 17.955 17.618 -0.818 1.00 44.25 N ATOM 518 CE2 TRP A 34 17.519 18.893 -0.476 1.00 52.14 C ATOM 519 CE3 TRP A 34 18.469 20.880 0.548 1.00 51.22 C ATOM 520 CZ2 TRP A 34 16.257 19.475 -0.643 1.00 65.10 C ATOM 521 CZ3 TRP A 34 17.202 21.447 0.375 1.00 24.33 C ATOM 522 CH2 TRP A 34 16.116 20.794 -0.197 1.00 4.31 C ATOM 0 H TRP A 34 21.832 16.864 -0.460 1.00 60.43 H new ATOM 0 HA TRP A 34 21.849 19.531 -1.246 1.00 73.34 H new ATOM 0 HB2 TRP A 34 21.358 18.255 1.430 1.00 52.35 H new ATOM 0 HB3 TRP A 34 21.110 19.958 1.100 1.00 52.35 H new ATOM 0 HD1 TRP A 34 19.889 16.641 -0.593 1.00 35.31 H new ATOM 0 HE1 TRP A 34 17.397 16.887 -1.259 1.00 44.25 H new ATOM 0 HE3 TRP A 34 19.292 21.418 0.996 1.00 51.22 H new ATOM 0 HZ2 TRP A 34 15.436 18.935 -1.092 1.00 65.10 H new ATOM 0 HZ3 TRP A 34 17.057 22.464 0.709 1.00 24.33 H new ATOM 0 HH2 TRP A 34 15.168 21.302 -0.297 1.00 4.31 H new