USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 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 Set 1.1: A 46 THR OG1 : rot 95:sc= -0.382! USER MOD Set 1.2: A 50 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 GLN : amide:sc= 0.236 X(o=0.46,f=0.74) USER MOD Set 2.2: A 21 TYR OH : rot 180:sc= 0.222 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0992 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.0101 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -154:sc= -0.0703 (180deg=-0.69) USER MOD Single : A 47 SER OG : rot 97:sc= 1.88 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 19.949 2.779 -15.633 1.00 0.00 N ATOM 2 CA ALA A 1 21.206 2.485 -14.887 1.00 0.00 C ATOM 3 C ALA A 1 21.133 1.076 -14.298 1.00 0.00 C ATOM 4 O ALA A 1 21.691 0.139 -14.834 1.00 0.00 O ATOM 5 CB ALA A 1 21.380 3.498 -13.755 1.00 0.00 C ATOM 0 H1 ALA A 1 19.999 3.737 -16.033 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.832 2.088 -16.402 1.00 0.00 H new ATOM 0 H3 ALA A 1 19.138 2.717 -14.985 1.00 0.00 H new ATOM 0 HA ALA A 1 22.054 2.552 -15.569 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.299 3.281 -13.211 1.00 0.00 H new ATOM 0 HB2 ALA A 1 21.433 4.504 -14.172 1.00 0.00 H new ATOM 0 HB3 ALA A 1 20.531 3.432 -13.074 1.00 0.00 H new ATOM 13 N GLU A 2 20.452 0.918 -13.196 1.00 0.00 N ATOM 14 CA GLU A 2 20.349 -0.431 -12.573 1.00 0.00 C ATOM 15 C GLU A 2 21.750 -0.933 -12.224 1.00 0.00 C ATOM 16 O GLU A 2 22.702 -0.178 -12.196 1.00 0.00 O ATOM 17 CB GLU A 2 19.689 -1.400 -13.558 1.00 0.00 C ATOM 18 CG GLU A 2 18.712 -2.307 -12.806 1.00 0.00 C ATOM 19 CD GLU A 2 17.278 -1.963 -13.215 1.00 0.00 C ATOM 20 OE1 GLU A 2 17.083 -1.583 -14.359 1.00 0.00 O ATOM 21 OE2 GLU A 2 16.399 -2.084 -12.378 1.00 0.00 O ATOM 0 H GLU A 2 19.963 1.664 -12.701 1.00 0.00 H new ATOM 0 HA GLU A 2 19.746 -0.371 -11.667 1.00 0.00 H new ATOM 0 HB2 GLU A 2 19.162 -0.844 -14.333 1.00 0.00 H new ATOM 0 HB3 GLU A 2 20.449 -2.001 -14.057 1.00 0.00 H new ATOM 0 HG2 GLU A 2 18.924 -3.353 -13.030 1.00 0.00 H new ATOM 0 HG3 GLU A 2 18.835 -2.180 -11.731 1.00 0.00 H new ATOM 28 N GLY A 3 21.886 -2.201 -11.958 1.00 0.00 N ATOM 29 CA GLY A 3 23.226 -2.750 -11.612 1.00 0.00 C ATOM 30 C GLY A 3 23.185 -4.274 -11.692 1.00 0.00 C ATOM 31 O GLY A 3 23.770 -4.964 -10.882 1.00 0.00 O ATOM 0 H GLY A 3 21.127 -2.882 -11.965 1.00 0.00 H new ATOM 0 HA2 GLY A 3 23.979 -2.359 -12.296 1.00 0.00 H new ATOM 0 HA3 GLY A 3 23.512 -2.435 -10.609 1.00 0.00 H new ATOM 35 N ASP A 4 22.496 -4.807 -12.663 1.00 0.00 N ATOM 36 CA ASP A 4 22.416 -6.288 -12.791 1.00 0.00 C ATOM 37 C ASP A 4 22.003 -6.889 -11.445 1.00 0.00 C ATOM 38 O ASP A 4 22.823 -7.110 -10.577 1.00 0.00 O ATOM 39 CB ASP A 4 23.786 -6.839 -13.198 1.00 0.00 C ATOM 40 CG ASP A 4 23.606 -8.165 -13.936 1.00 0.00 C ATOM 41 OD1 ASP A 4 23.069 -8.143 -15.032 1.00 0.00 O ATOM 42 OD2 ASP A 4 24.009 -9.182 -13.395 1.00 0.00 O ATOM 0 H ASP A 4 21.986 -4.281 -13.372 1.00 0.00 H new ATOM 0 HA ASP A 4 21.680 -6.551 -13.550 1.00 0.00 H new ATOM 0 HB2 ASP A 4 24.302 -6.123 -13.837 1.00 0.00 H new ATOM 0 HB3 ASP A 4 24.408 -6.984 -12.315 1.00 0.00 H new ATOM 47 N ASP A 5 20.737 -7.152 -11.262 1.00 0.00 N ATOM 48 CA ASP A 5 20.281 -7.734 -9.968 1.00 0.00 C ATOM 49 C ASP A 5 18.910 -8.397 -10.148 1.00 0.00 C ATOM 50 O ASP A 5 17.900 -7.722 -10.161 1.00 0.00 O ATOM 51 CB ASP A 5 20.164 -6.622 -8.924 1.00 0.00 C ATOM 52 CG ASP A 5 21.192 -6.854 -7.816 1.00 0.00 C ATOM 53 OD1 ASP A 5 22.129 -7.599 -8.051 1.00 0.00 O ATOM 54 OD2 ASP A 5 21.025 -6.283 -6.751 1.00 0.00 O ATOM 0 H ASP A 5 20.002 -6.990 -11.950 1.00 0.00 H new ATOM 0 HA ASP A 5 21.004 -8.480 -9.638 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.329 -5.651 -9.391 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.158 -6.607 -8.504 1.00 0.00 H new ATOM 59 N PRO A 6 18.913 -9.705 -10.269 1.00 0.00 N ATOM 60 CA PRO A 6 17.682 -10.475 -10.432 1.00 0.00 C ATOM 61 C PRO A 6 16.985 -10.624 -9.077 1.00 0.00 C ATOM 62 O PRO A 6 16.989 -11.680 -8.476 1.00 0.00 O ATOM 63 CB PRO A 6 18.162 -11.832 -10.956 1.00 0.00 C ATOM 64 CG PRO A 6 19.655 -11.953 -10.530 1.00 0.00 C ATOM 65 CD PRO A 6 20.143 -10.512 -10.255 1.00 0.00 C ATOM 0 HA PRO A 6 16.963 -10.007 -11.104 1.00 0.00 H new ATOM 0 HB2 PRO A 6 17.569 -12.644 -10.536 1.00 0.00 H new ATOM 0 HB3 PRO A 6 18.059 -11.890 -12.040 1.00 0.00 H new ATOM 0 HG2 PRO A 6 19.757 -12.575 -9.641 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.247 -12.421 -11.316 1.00 0.00 H new ATOM 0 HD2 PRO A 6 20.655 -10.441 -9.295 1.00 0.00 H new ATOM 0 HD3 PRO A 6 20.847 -10.178 -11.017 1.00 0.00 H new ATOM 73 N ALA A 7 16.395 -9.568 -8.589 1.00 0.00 N ATOM 74 CA ALA A 7 15.706 -9.642 -7.269 1.00 0.00 C ATOM 75 C ALA A 7 15.260 -8.240 -6.829 1.00 0.00 C ATOM 76 O ALA A 7 14.316 -8.094 -6.078 1.00 0.00 O ATOM 77 CB ALA A 7 16.669 -10.214 -6.232 1.00 0.00 C ATOM 0 H ALA A 7 16.360 -8.657 -9.047 1.00 0.00 H new ATOM 0 HA ALA A 7 14.830 -10.284 -7.357 1.00 0.00 H new ATOM 0 HB1 ALA A 7 16.170 -10.270 -5.264 1.00 0.00 H new ATOM 0 HB2 ALA A 7 16.982 -11.212 -6.538 1.00 0.00 H new ATOM 0 HB3 ALA A 7 17.543 -9.568 -6.152 1.00 0.00 H new ATOM 83 N LYS A 8 15.937 -7.209 -7.284 1.00 0.00 N ATOM 84 CA LYS A 8 15.553 -5.819 -6.885 1.00 0.00 C ATOM 85 C LYS A 8 14.029 -5.692 -6.853 1.00 0.00 C ATOM 86 O LYS A 8 13.474 -4.967 -6.052 1.00 0.00 O ATOM 87 CB LYS A 8 16.122 -4.824 -7.899 1.00 0.00 C ATOM 88 CG LYS A 8 17.172 -3.946 -7.218 1.00 0.00 C ATOM 89 CD LYS A 8 17.907 -3.119 -8.273 1.00 0.00 C ATOM 90 CE LYS A 8 19.006 -2.296 -7.599 1.00 0.00 C ATOM 91 NZ LYS A 8 20.326 -2.660 -8.186 1.00 0.00 N ATOM 0 H LYS A 8 16.737 -7.272 -7.913 1.00 0.00 H new ATOM 0 HA LYS A 8 15.954 -5.605 -5.894 1.00 0.00 H new ATOM 0 HB2 LYS A 8 16.568 -5.358 -8.738 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.322 -4.204 -8.305 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.695 -3.288 -6.492 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.880 -4.567 -6.669 1.00 0.00 H new ATOM 0 HD2 LYS A 8 18.340 -3.775 -9.028 1.00 0.00 H new ATOM 0 HD3 LYS A 8 17.207 -2.460 -8.787 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.815 -1.232 -7.737 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.009 -2.483 -6.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 21.075 -2.102 -7.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 20.507 -3.673 -8.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.319 -2.460 -9.207 1.00 0.00 H new ATOM 105 N ALA A 9 13.348 -6.395 -7.714 1.00 0.00 N ATOM 106 CA ALA A 9 11.860 -6.315 -7.724 1.00 0.00 C ATOM 107 C ALA A 9 11.332 -6.573 -6.311 1.00 0.00 C ATOM 108 O ALA A 9 10.707 -5.724 -5.704 1.00 0.00 O ATOM 109 CB ALA A 9 11.298 -7.369 -8.680 1.00 0.00 C ATOM 0 H ALA A 9 13.755 -7.020 -8.410 1.00 0.00 H new ATOM 0 HA ALA A 9 11.549 -5.324 -8.056 1.00 0.00 H new ATOM 0 HB1 ALA A 9 10.210 -7.310 -8.687 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.678 -7.188 -9.685 1.00 0.00 H new ATOM 0 HB3 ALA A 9 11.606 -8.361 -8.349 1.00 0.00 H new ATOM 115 N ALA A 10 11.581 -7.740 -5.780 1.00 0.00 N ATOM 116 CA ALA A 10 11.097 -8.049 -4.407 1.00 0.00 C ATOM 117 C ALA A 10 11.738 -7.086 -3.416 1.00 0.00 C ATOM 118 O ALA A 10 11.125 -6.680 -2.461 1.00 0.00 O ATOM 119 CB ALA A 10 11.475 -9.484 -4.036 1.00 0.00 C ATOM 0 H ALA A 10 12.098 -8.490 -6.238 1.00 0.00 H new ATOM 0 HA ALA A 10 10.013 -7.942 -4.375 1.00 0.00 H new ATOM 0 HB1 ALA A 10 11.119 -9.706 -3.030 1.00 0.00 H new ATOM 0 HB2 ALA A 10 11.017 -10.175 -4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.559 -9.595 -4.070 1.00 0.00 H new ATOM 125 N PHE A 11 12.969 -6.709 -3.637 1.00 0.00 N ATOM 126 CA PHE A 11 13.630 -5.765 -2.693 1.00 0.00 C ATOM 127 C PHE A 11 12.639 -4.671 -2.317 1.00 0.00 C ATOM 128 O PHE A 11 12.396 -4.413 -1.159 1.00 0.00 O ATOM 129 CB PHE A 11 14.857 -5.139 -3.359 1.00 0.00 C ATOM 130 CG PHE A 11 15.992 -5.075 -2.363 1.00 0.00 C ATOM 131 CD1 PHE A 11 15.982 -4.107 -1.350 1.00 0.00 C ATOM 132 CD2 PHE A 11 17.054 -5.983 -2.453 1.00 0.00 C ATOM 133 CE1 PHE A 11 17.035 -4.048 -0.428 1.00 0.00 C ATOM 134 CE2 PHE A 11 18.106 -5.923 -1.530 1.00 0.00 C ATOM 135 CZ PHE A 11 18.097 -4.956 -0.518 1.00 0.00 C ATOM 0 H PHE A 11 13.541 -7.012 -4.425 1.00 0.00 H new ATOM 0 HA PHE A 11 13.948 -6.302 -1.799 1.00 0.00 H new ATOM 0 HB2 PHE A 11 15.153 -5.728 -4.227 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.618 -4.138 -3.719 1.00 0.00 H new ATOM 0 HD1 PHE A 11 15.163 -3.407 -1.280 1.00 0.00 H new ATOM 0 HD2 PHE A 11 17.062 -6.729 -3.234 1.00 0.00 H new ATOM 0 HE1 PHE A 11 17.028 -3.302 0.353 1.00 0.00 H new ATOM 0 HE2 PHE A 11 18.925 -6.624 -1.599 1.00 0.00 H new ATOM 0 HZ PHE A 11 18.909 -4.910 0.193 1.00 0.00 H new ATOM 145 N ASP A 12 12.047 -4.041 -3.291 1.00 0.00 N ATOM 146 CA ASP A 12 11.054 -2.972 -2.993 1.00 0.00 C ATOM 147 C ASP A 12 9.769 -3.607 -2.449 1.00 0.00 C ATOM 148 O ASP A 12 9.068 -3.022 -1.648 1.00 0.00 O ATOM 149 CB ASP A 12 10.738 -2.197 -4.274 1.00 0.00 C ATOM 150 CG ASP A 12 10.145 -3.149 -5.313 1.00 0.00 C ATOM 151 OD1 ASP A 12 9.104 -3.722 -5.035 1.00 0.00 O ATOM 152 OD2 ASP A 12 10.741 -3.289 -6.368 1.00 0.00 O ATOM 0 H ASP A 12 12.208 -4.220 -4.282 1.00 0.00 H new ATOM 0 HA ASP A 12 11.466 -2.290 -2.249 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.035 -1.392 -4.060 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.644 -1.734 -4.665 1.00 0.00 H new ATOM 157 N SER A 13 9.453 -4.802 -2.878 1.00 0.00 N ATOM 158 CA SER A 13 8.212 -5.474 -2.382 1.00 0.00 C ATOM 159 C SER A 13 8.397 -5.883 -0.913 1.00 0.00 C ATOM 160 O SER A 13 7.856 -5.261 -0.008 1.00 0.00 O ATOM 161 CB SER A 13 7.936 -6.719 -3.225 1.00 0.00 C ATOM 162 OG SER A 13 6.594 -6.679 -3.698 1.00 0.00 O ATOM 0 H SER A 13 9.999 -5.342 -3.549 1.00 0.00 H new ATOM 0 HA SER A 13 7.372 -4.784 -2.462 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.629 -6.764 -4.065 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.097 -7.618 -2.630 1.00 0.00 H new ATOM 0 HG SER A 13 6.414 -7.475 -4.240 1.00 0.00 H new ATOM 168 N LEU A 14 9.149 -6.930 -0.666 1.00 0.00 N ATOM 169 CA LEU A 14 9.360 -7.377 0.754 1.00 0.00 C ATOM 170 C LEU A 14 9.663 -6.155 1.611 1.00 0.00 C ATOM 171 O LEU A 14 8.994 -5.893 2.591 1.00 0.00 O ATOM 172 CB LEU A 14 10.545 -8.370 0.875 1.00 0.00 C ATOM 173 CG LEU A 14 10.852 -9.022 -0.470 1.00 0.00 C ATOM 174 CD1 LEU A 14 11.943 -10.080 -0.290 1.00 0.00 C ATOM 175 CD2 LEU A 14 9.586 -9.687 -1.023 1.00 0.00 C ATOM 0 H LEU A 14 9.622 -7.490 -1.375 1.00 0.00 H new ATOM 0 HA LEU A 14 8.454 -7.883 1.088 1.00 0.00 H new ATOM 0 HB2 LEU A 14 11.428 -7.845 1.239 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.306 -9.139 1.610 1.00 0.00 H new ATOM 0 HG LEU A 14 11.195 -8.259 -1.168 1.00 0.00 H new ATOM 0 HD11 LEU A 14 12.161 -10.545 -1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 14 12.846 -9.609 0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.600 -10.841 0.411 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.809 -10.152 -1.984 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.240 -10.448 -0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.808 -8.935 -1.156 1.00 0.00 H new ATOM 187 N GLN A 15 10.665 -5.394 1.251 1.00 0.00 N ATOM 188 CA GLN A 15 10.992 -4.185 2.059 1.00 0.00 C ATOM 189 C GLN A 15 9.701 -3.426 2.324 1.00 0.00 C ATOM 190 O GLN A 15 9.372 -3.114 3.451 1.00 0.00 O ATOM 191 CB GLN A 15 11.974 -3.287 1.301 1.00 0.00 C ATOM 192 CG GLN A 15 13.364 -3.936 1.298 1.00 0.00 C ATOM 193 CD GLN A 15 14.284 -3.183 2.262 1.00 0.00 C ATOM 194 OE1 GLN A 15 15.208 -2.515 1.841 1.00 0.00 O ATOM 195 NE2 GLN A 15 14.070 -3.263 3.547 1.00 0.00 N ATOM 0 H GLN A 15 11.264 -5.556 0.441 1.00 0.00 H new ATOM 0 HA GLN A 15 11.457 -4.484 2.999 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.630 -3.136 0.278 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.021 -2.304 1.770 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.289 -4.982 1.594 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.782 -3.919 0.292 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.295 -3.823 3.901 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.678 -2.765 4.197 1.00 0.00 H new ATOM 204 N ALA A 16 8.946 -3.147 1.296 1.00 0.00 N ATOM 205 CA ALA A 16 7.665 -2.436 1.501 1.00 0.00 C ATOM 206 C ALA A 16 6.911 -3.140 2.599 1.00 0.00 C ATOM 207 O ALA A 16 7.048 -2.836 3.757 1.00 0.00 O ATOM 208 CB ALA A 16 6.848 -2.451 0.203 1.00 0.00 C ATOM 0 H ALA A 16 9.165 -3.382 0.328 1.00 0.00 H new ATOM 0 HA ALA A 16 7.846 -1.398 1.779 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.906 -1.926 0.360 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.412 -1.956 -0.588 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.645 -3.482 -0.087 1.00 0.00 H new ATOM 214 N SER A 17 6.148 -4.086 2.248 1.00 0.00 N ATOM 215 CA SER A 17 5.391 -4.856 3.276 1.00 0.00 C ATOM 216 C SER A 17 6.327 -5.903 3.889 1.00 0.00 C ATOM 217 O SER A 17 6.450 -7.000 3.382 1.00 0.00 O ATOM 218 CB SER A 17 4.198 -5.554 2.620 1.00 0.00 C ATOM 219 OG SER A 17 4.255 -5.359 1.211 1.00 0.00 O ATOM 0 H SER A 17 5.996 -4.384 1.284 1.00 0.00 H new ATOM 0 HA SER A 17 5.025 -4.183 4.052 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.212 -6.619 2.852 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.265 -5.154 3.017 1.00 0.00 H new ATOM 0 HG SER A 17 3.493 -5.807 0.788 1.00 0.00 H new ATOM 225 N ALA A 18 7.012 -5.577 4.962 1.00 0.00 N ATOM 226 CA ALA A 18 7.949 -6.579 5.557 1.00 0.00 C ATOM 227 C ALA A 18 7.574 -6.880 7.012 1.00 0.00 C ATOM 228 O ALA A 18 6.779 -7.755 7.292 1.00 0.00 O ATOM 229 CB ALA A 18 9.376 -6.031 5.505 1.00 0.00 C ATOM 0 H ALA A 18 6.964 -4.678 5.442 1.00 0.00 H new ATOM 0 HA ALA A 18 7.881 -7.503 4.982 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.061 -6.759 5.938 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.655 -5.841 4.469 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.429 -5.101 6.071 1.00 0.00 H new ATOM 235 N THR A 19 8.155 -6.170 7.938 1.00 0.00 N ATOM 236 CA THR A 19 7.852 -6.421 9.380 1.00 0.00 C ATOM 237 C THR A 19 8.593 -5.392 10.237 1.00 0.00 C ATOM 238 O THR A 19 8.003 -4.716 11.054 1.00 0.00 O ATOM 239 CB THR A 19 8.312 -7.833 9.766 1.00 0.00 C ATOM 240 OG1 THR A 19 8.579 -7.876 11.162 1.00 0.00 O ATOM 241 CG2 THR A 19 9.583 -8.196 8.991 1.00 0.00 C ATOM 0 H THR A 19 8.828 -5.425 7.761 1.00 0.00 H new ATOM 0 HA THR A 19 6.778 -6.334 9.547 1.00 0.00 H new ATOM 0 HB THR A 19 7.527 -8.548 9.520 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.872 -8.777 11.411 1.00 0.00 H new ATOM 0 HG21 THR A 19 9.905 -9.200 9.269 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.378 -8.164 7.921 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.372 -7.483 9.231 1.00 0.00 H new ATOM 249 N GLU A 20 9.883 -5.258 10.042 1.00 0.00 N ATOM 250 CA GLU A 20 10.662 -4.255 10.825 1.00 0.00 C ATOM 251 C GLU A 20 10.060 -2.892 10.562 1.00 0.00 C ATOM 252 O GLU A 20 8.934 -2.621 10.924 1.00 0.00 O ATOM 253 CB GLU A 20 12.124 -4.294 10.372 1.00 0.00 C ATOM 254 CG GLU A 20 12.184 -4.408 8.846 1.00 0.00 C ATOM 255 CD GLU A 20 12.501 -5.851 8.453 1.00 0.00 C ATOM 256 OE1 GLU A 20 13.281 -6.477 9.151 1.00 0.00 O ATOM 257 OE2 GLU A 20 11.958 -6.305 7.459 1.00 0.00 O ATOM 0 H GLU A 20 10.428 -5.802 9.373 1.00 0.00 H new ATOM 0 HA GLU A 20 10.625 -4.473 11.892 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.642 -3.393 10.700 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.635 -5.140 10.831 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.233 -4.102 8.410 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.946 -3.737 8.450 1.00 0.00 H new ATOM 264 N TYR A 21 10.757 -2.045 9.898 1.00 0.00 N ATOM 265 CA TYR A 21 10.188 -0.761 9.579 1.00 0.00 C ATOM 266 C TYR A 21 9.123 -0.983 8.489 1.00 0.00 C ATOM 267 O TYR A 21 8.449 -0.068 8.089 1.00 0.00 O ATOM 268 CB TYR A 21 11.275 0.182 9.075 1.00 0.00 C ATOM 269 CG TYR A 21 12.348 -0.567 8.324 1.00 0.00 C ATOM 270 CD1 TYR A 21 11.997 -1.547 7.390 1.00 0.00 C ATOM 271 CD2 TYR A 21 13.695 -0.270 8.555 1.00 0.00 C ATOM 272 CE1 TYR A 21 12.992 -2.230 6.687 1.00 0.00 C ATOM 273 CE2 TYR A 21 14.691 -0.953 7.853 1.00 0.00 C ATOM 274 CZ TYR A 21 14.341 -1.934 6.919 1.00 0.00 C ATOM 275 OH TYR A 21 15.325 -2.607 6.225 1.00 0.00 O ATOM 0 H TYR A 21 11.708 -2.200 9.563 1.00 0.00 H new ATOM 0 HA TYR A 21 9.737 -0.310 10.463 1.00 0.00 H new ATOM 0 HB2 TYR A 21 10.832 0.936 8.424 1.00 0.00 H new ATOM 0 HB3 TYR A 21 11.720 0.710 9.918 1.00 0.00 H new ATOM 0 HD1 TYR A 21 10.957 -1.776 7.212 1.00 0.00 H new ATOM 0 HD2 TYR A 21 13.965 0.487 9.276 1.00 0.00 H new ATOM 0 HE1 TYR A 21 12.721 -2.986 5.965 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.731 -0.724 8.031 1.00 0.00 H new ATOM 0 HH TYR A 21 16.205 -2.280 6.505 1.00 0.00 H new ATOM 285 N ILE A 22 8.980 -2.236 8.024 1.00 0.00 N ATOM 286 CA ILE A 22 7.962 -2.591 6.970 1.00 0.00 C ATOM 287 C ILE A 22 8.046 -1.652 5.774 1.00 0.00 C ATOM 288 O ILE A 22 7.049 -1.135 5.329 1.00 0.00 O ATOM 289 CB ILE A 22 6.549 -2.540 7.576 1.00 0.00 C ATOM 290 CG1 ILE A 22 5.530 -3.017 6.536 1.00 0.00 C ATOM 291 CG2 ILE A 22 6.211 -1.115 7.995 1.00 0.00 C ATOM 292 CD1 ILE A 22 5.124 -4.458 6.843 1.00 0.00 C ATOM 0 H ILE A 22 9.541 -3.025 8.345 1.00 0.00 H new ATOM 0 HA ILE A 22 8.177 -3.600 6.619 1.00 0.00 H new ATOM 0 HB ILE A 22 6.514 -3.189 8.451 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.653 -2.370 6.548 1.00 0.00 H new ATOM 0 HG13 ILE A 22 5.959 -2.954 5.536 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.209 -1.090 8.423 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.932 -0.774 8.738 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.251 -0.461 7.124 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.399 -4.797 6.103 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.005 -5.099 6.809 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.678 -4.507 7.836 1.00 0.00 H new ATOM 304 N GLY A 23 9.232 -1.437 5.230 1.00 0.00 N ATOM 305 CA GLY A 23 9.359 -0.522 4.038 1.00 0.00 C ATOM 306 C GLY A 23 8.415 0.661 4.231 1.00 0.00 C ATOM 307 O GLY A 23 7.887 1.224 3.294 1.00 0.00 O ATOM 0 H GLY A 23 10.106 -1.850 5.556 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.387 -0.173 3.936 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.112 -1.058 3.122 1.00 0.00 H new ATOM 311 N TYR A 24 8.185 1.007 5.458 1.00 0.00 N ATOM 312 CA TYR A 24 7.266 2.109 5.787 1.00 0.00 C ATOM 313 C TYR A 24 6.032 2.045 4.907 1.00 0.00 C ATOM 314 O TYR A 24 5.729 2.959 4.166 1.00 0.00 O ATOM 315 CB TYR A 24 7.952 3.452 5.634 1.00 0.00 C ATOM 316 CG TYR A 24 7.454 4.321 6.744 1.00 0.00 C ATOM 317 CD1 TYR A 24 7.912 4.109 8.048 1.00 0.00 C ATOM 318 CD2 TYR A 24 6.504 5.306 6.484 1.00 0.00 C ATOM 319 CE1 TYR A 24 7.418 4.887 9.094 1.00 0.00 C ATOM 320 CE2 TYR A 24 6.011 6.091 7.528 1.00 0.00 C ATOM 321 CZ TYR A 24 6.466 5.882 8.836 1.00 0.00 C ATOM 322 OH TYR A 24 5.976 6.654 9.869 1.00 0.00 O ATOM 0 H TYR A 24 8.611 0.556 6.268 1.00 0.00 H new ATOM 0 HA TYR A 24 6.963 1.999 6.828 1.00 0.00 H new ATOM 0 HB2 TYR A 24 9.035 3.341 5.686 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.723 3.895 4.664 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.648 3.343 8.245 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.149 5.462 5.476 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.769 4.723 10.102 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.279 6.859 7.327 1.00 0.00 H new ATOM 0 HH TYR A 24 5.325 7.296 9.517 1.00 0.00 H new ATOM 332 N ALA A 25 5.303 0.973 4.999 1.00 0.00 N ATOM 333 CA ALA A 25 4.066 0.840 4.188 1.00 0.00 C ATOM 334 C ALA A 25 2.888 0.549 5.124 1.00 0.00 C ATOM 335 O ALA A 25 1.803 1.063 4.958 1.00 0.00 O ATOM 336 CB ALA A 25 4.229 -0.312 3.192 1.00 0.00 C ATOM 0 H ALA A 25 5.512 0.179 5.604 1.00 0.00 H new ATOM 0 HA ALA A 25 3.881 1.763 3.639 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.321 -0.410 2.597 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.074 -0.108 2.534 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.408 -1.240 3.735 1.00 0.00 H new ATOM 342 N TRP A 26 3.097 -0.276 6.106 1.00 0.00 N ATOM 343 CA TRP A 26 1.991 -0.612 7.053 1.00 0.00 C ATOM 344 C TRP A 26 1.210 0.657 7.470 1.00 0.00 C ATOM 345 O TRP A 26 0.073 0.582 7.890 1.00 0.00 O ATOM 346 CB TRP A 26 2.589 -1.308 8.291 1.00 0.00 C ATOM 347 CG TRP A 26 2.846 -0.322 9.406 1.00 0.00 C ATOM 348 CD1 TRP A 26 2.320 -0.426 10.641 1.00 0.00 C ATOM 349 CD2 TRP A 26 3.664 0.900 9.414 1.00 0.00 C ATOM 350 NE1 TRP A 26 2.758 0.627 11.412 1.00 0.00 N ATOM 351 CE2 TRP A 26 3.586 1.472 10.706 1.00 0.00 C ATOM 352 CE3 TRP A 26 4.462 1.563 8.446 1.00 0.00 C ATOM 353 CZ2 TRP A 26 4.263 2.643 11.033 1.00 0.00 C ATOM 354 CZ3 TRP A 26 5.141 2.747 8.780 1.00 0.00 C ATOM 355 CH2 TRP A 26 5.041 3.282 10.072 1.00 0.00 C ATOM 0 H TRP A 26 3.987 -0.736 6.299 1.00 0.00 H new ATOM 0 HA TRP A 26 1.288 -1.281 6.558 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.907 -2.084 8.639 1.00 0.00 H new ATOM 0 HB3 TRP A 26 3.521 -1.802 8.018 1.00 0.00 H new ATOM 0 HD1 TRP A 26 1.658 -1.212 10.974 1.00 0.00 H new ATOM 0 HE1 TRP A 26 2.500 0.765 12.389 1.00 0.00 H new ATOM 0 HE3 TRP A 26 4.548 1.156 7.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 4.185 3.054 12.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.744 3.248 8.037 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.568 4.191 10.322 1.00 0.00 H new ATOM 366 N ALA A 27 1.810 1.807 7.367 1.00 0.00 N ATOM 367 CA ALA A 27 1.101 3.054 7.766 1.00 0.00 C ATOM 368 C ALA A 27 0.688 3.821 6.518 1.00 0.00 C ATOM 369 O ALA A 27 -0.477 3.970 6.231 1.00 0.00 O ATOM 370 CB ALA A 27 2.031 3.924 8.612 1.00 0.00 C ATOM 0 H ALA A 27 2.761 1.939 7.024 1.00 0.00 H new ATOM 0 HA ALA A 27 0.216 2.798 8.348 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.511 4.836 8.903 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.330 3.376 9.505 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.917 4.181 8.031 1.00 0.00 H new ATOM 376 N MET A 28 1.639 4.312 5.774 1.00 0.00 N ATOM 377 CA MET A 28 1.311 5.063 4.555 1.00 0.00 C ATOM 378 C MET A 28 0.519 4.163 3.605 1.00 0.00 C ATOM 379 O MET A 28 -0.542 4.519 3.123 1.00 0.00 O ATOM 380 CB MET A 28 2.604 5.515 3.873 1.00 0.00 C ATOM 381 CG MET A 28 2.333 6.767 3.040 1.00 0.00 C ATOM 382 SD MET A 28 3.737 7.079 1.942 1.00 0.00 S ATOM 383 CE MET A 28 3.564 8.878 1.861 1.00 0.00 C ATOM 0 H MET A 28 2.636 4.218 5.969 1.00 0.00 H new ATOM 0 HA MET A 28 0.713 5.937 4.812 1.00 0.00 H new ATOM 0 HB2 MET A 28 3.369 5.722 4.622 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.989 4.718 3.236 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.422 6.637 2.455 1.00 0.00 H new ATOM 0 HG3 MET A 28 2.172 7.624 3.694 1.00 0.00 H new ATOM 0 HE1 MET A 28 4.345 9.290 1.222 1.00 0.00 H new ATOM 0 HE2 MET A 28 2.587 9.131 1.449 1.00 0.00 H new ATOM 0 HE3 MET A 28 3.656 9.298 2.863 1.00 0.00 H new ATOM 393 N VAL A 29 1.035 3.000 3.336 1.00 0.00 N ATOM 394 CA VAL A 29 0.341 2.054 2.421 1.00 0.00 C ATOM 395 C VAL A 29 -1.133 1.880 2.867 1.00 0.00 C ATOM 396 O VAL A 29 -2.053 2.008 2.077 1.00 0.00 O ATOM 397 CB VAL A 29 1.104 0.694 2.443 1.00 0.00 C ATOM 398 CG1 VAL A 29 0.305 -0.384 3.197 1.00 0.00 C ATOM 399 CG2 VAL A 29 1.339 0.229 1.005 1.00 0.00 C ATOM 0 H VAL A 29 1.919 2.659 3.715 1.00 0.00 H new ATOM 0 HA VAL A 29 0.336 2.441 1.402 1.00 0.00 H new ATOM 0 HB VAL A 29 2.053 0.841 2.959 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.864 -1.320 3.194 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.141 -0.062 4.225 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.656 -0.534 2.706 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.872 -0.722 1.013 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.380 0.103 0.502 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.932 0.974 0.474 1.00 0.00 H new ATOM 409 N VAL A 30 -1.353 1.582 4.120 1.00 0.00 N ATOM 410 CA VAL A 30 -2.752 1.393 4.613 1.00 0.00 C ATOM 411 C VAL A 30 -3.496 2.733 4.585 1.00 0.00 C ATOM 412 O VAL A 30 -4.711 2.780 4.521 1.00 0.00 O ATOM 413 CB VAL A 30 -2.712 0.855 6.052 1.00 0.00 C ATOM 414 CG1 VAL A 30 -4.073 1.062 6.729 1.00 0.00 C ATOM 415 CG2 VAL A 30 -2.386 -0.638 6.026 1.00 0.00 C ATOM 0 H VAL A 30 -0.626 1.461 4.825 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.272 0.683 3.970 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.947 1.393 6.612 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.035 0.678 7.748 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.310 2.126 6.751 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.842 0.530 6.169 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.357 -1.022 7.046 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.152 -1.168 5.460 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.416 -0.790 5.553 1.00 0.00 H new ATOM 425 N VAL A 31 -2.783 3.818 4.636 1.00 0.00 N ATOM 426 CA VAL A 31 -3.454 5.141 4.618 1.00 0.00 C ATOM 427 C VAL A 31 -4.257 5.277 3.329 1.00 0.00 C ATOM 428 O VAL A 31 -5.452 5.511 3.354 1.00 0.00 O ATOM 429 CB VAL A 31 -2.408 6.254 4.694 1.00 0.00 C ATOM 430 CG1 VAL A 31 -3.088 7.604 4.466 1.00 0.00 C ATOM 431 CG2 VAL A 31 -1.754 6.242 6.078 1.00 0.00 C ATOM 0 H VAL A 31 -1.765 3.846 4.689 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.121 5.223 5.476 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.648 6.094 3.930 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.345 8.399 4.520 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.559 7.613 3.483 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.846 7.764 5.233 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.008 7.035 6.135 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.515 6.405 6.841 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.273 5.278 6.245 1.00 0.00 H new ATOM 441 N ILE A 32 -3.618 5.134 2.198 1.00 0.00 N ATOM 442 CA ILE A 32 -4.356 5.259 0.921 1.00 0.00 C ATOM 443 C ILE A 32 -5.409 4.200 0.828 1.00 0.00 C ATOM 444 O ILE A 32 -6.526 4.489 0.570 1.00 0.00 O ATOM 445 CB ILE A 32 -3.415 5.117 -0.238 1.00 0.00 C ATOM 446 CG1 ILE A 32 -4.209 5.106 -1.548 1.00 0.00 C ATOM 447 CG2 ILE A 32 -2.614 3.820 -0.117 1.00 0.00 C ATOM 448 CD1 ILE A 32 -3.278 5.454 -2.713 1.00 0.00 C ATOM 0 H ILE A 32 -2.621 4.937 2.110 1.00 0.00 H new ATOM 0 HA ILE A 32 -4.824 6.243 0.890 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.725 5.961 -0.234 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.656 4.125 -1.706 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -5.027 5.824 -1.496 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.935 3.731 -0.965 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.038 3.833 0.808 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -3.297 2.970 -0.108 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.843 5.446 -3.645 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.852 6.445 -2.555 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.475 4.719 -2.769 1.00 0.00 H new ATOM 460 N VAL A 33 -5.080 2.964 1.036 1.00 0.00 N ATOM 461 CA VAL A 33 -6.140 1.932 0.941 1.00 0.00 C ATOM 462 C VAL A 33 -7.328 2.394 1.764 1.00 0.00 C ATOM 463 O VAL A 33 -8.457 2.019 1.511 1.00 0.00 O ATOM 464 CB VAL A 33 -5.624 0.592 1.459 1.00 0.00 C ATOM 465 CG1 VAL A 33 -6.648 -0.501 1.152 1.00 0.00 C ATOM 466 CG2 VAL A 33 -4.300 0.258 0.769 1.00 0.00 C ATOM 0 H VAL A 33 -4.145 2.626 1.263 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.437 1.797 -0.099 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.469 0.652 2.536 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.280 -1.458 1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.593 -0.262 1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.802 -0.563 0.075 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.929 -0.699 1.137 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.456 0.196 -0.308 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.570 1.038 0.986 1.00 0.00 H new ATOM 476 N GLY A 34 -7.095 3.248 2.718 1.00 0.00 N ATOM 477 CA GLY A 34 -8.229 3.774 3.511 1.00 0.00 C ATOM 478 C GLY A 34 -9.021 4.692 2.587 1.00 0.00 C ATOM 479 O GLY A 34 -10.228 4.604 2.478 1.00 0.00 O ATOM 0 H GLY A 34 -6.174 3.601 2.979 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.855 2.961 3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.871 4.319 4.384 1.00 0.00 H new ATOM 483 N ALA A 35 -8.326 5.565 1.902 1.00 0.00 N ATOM 484 CA ALA A 35 -8.996 6.494 0.953 1.00 0.00 C ATOM 485 C ALA A 35 -9.606 5.702 -0.224 1.00 0.00 C ATOM 486 O ALA A 35 -10.764 5.864 -0.539 1.00 0.00 O ATOM 487 CB ALA A 35 -7.971 7.494 0.413 1.00 0.00 C ATOM 0 H ALA A 35 -7.313 5.672 1.963 1.00 0.00 H new ATOM 0 HA ALA A 35 -9.791 7.025 1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.460 8.176 -0.283 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.546 8.062 1.240 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.176 6.957 -0.104 1.00 0.00 H new ATOM 493 N THR A 36 -8.841 4.849 -0.890 1.00 0.00 N ATOM 494 CA THR A 36 -9.424 4.086 -2.035 1.00 0.00 C ATOM 495 C THR A 36 -10.611 3.241 -1.549 1.00 0.00 C ATOM 496 O THR A 36 -11.740 3.447 -1.948 1.00 0.00 O ATOM 497 CB THR A 36 -8.358 3.166 -2.635 1.00 0.00 C ATOM 498 OG1 THR A 36 -7.117 3.865 -2.707 1.00 0.00 O ATOM 499 CG2 THR A 36 -8.792 2.729 -4.039 1.00 0.00 C ATOM 0 H THR A 36 -7.860 4.658 -0.688 1.00 0.00 H new ATOM 0 HA THR A 36 -9.768 4.789 -2.793 1.00 0.00 H new ATOM 0 HB THR A 36 -8.238 2.284 -2.006 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.432 3.277 -3.089 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.033 2.074 -4.467 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.740 2.194 -3.977 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.912 3.608 -4.673 1.00 0.00 H new ATOM 507 N ILE A 37 -10.359 2.288 -0.696 1.00 0.00 N ATOM 508 CA ILE A 37 -11.465 1.415 -0.181 1.00 0.00 C ATOM 509 C ILE A 37 -12.485 2.254 0.586 1.00 0.00 C ATOM 510 O ILE A 37 -13.578 1.811 0.878 1.00 0.00 O ATOM 511 CB ILE A 37 -10.877 0.386 0.763 1.00 0.00 C ATOM 512 CG1 ILE A 37 -9.822 -0.440 0.025 1.00 0.00 C ATOM 513 CG2 ILE A 37 -11.987 -0.538 1.268 1.00 0.00 C ATOM 514 CD1 ILE A 37 -10.512 -1.349 -0.993 1.00 0.00 C ATOM 0 H ILE A 37 -9.433 2.071 -0.328 1.00 0.00 H new ATOM 0 HA ILE A 37 -11.957 0.928 -1.023 1.00 0.00 H new ATOM 0 HB ILE A 37 -10.414 0.893 1.609 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.115 0.219 -0.479 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.250 -1.038 0.735 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -11.564 -1.278 1.947 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.738 0.050 1.795 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.451 -1.045 0.422 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.763 -1.939 -1.521 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.201 -2.017 -0.476 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -11.064 -0.740 -1.709 1.00 0.00 H new ATOM 526 N GLY A 38 -12.134 3.452 0.915 1.00 0.00 N ATOM 527 CA GLY A 38 -13.073 4.331 1.668 1.00 0.00 C ATOM 528 C GLY A 38 -14.133 4.835 0.713 1.00 0.00 C ATOM 529 O GLY A 38 -15.286 4.459 0.790 1.00 0.00 O ATOM 0 H GLY A 38 -11.230 3.872 0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -13.534 3.779 2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.534 5.168 2.111 1.00 0.00 H new ATOM 533 N ILE A 39 -13.752 5.663 -0.212 1.00 0.00 N ATOM 534 CA ILE A 39 -14.727 6.165 -1.190 1.00 0.00 C ATOM 535 C ILE A 39 -15.291 4.972 -1.956 1.00 0.00 C ATOM 536 O ILE A 39 -16.301 5.070 -2.624 1.00 0.00 O ATOM 537 CB ILE A 39 -14.024 7.109 -2.158 1.00 0.00 C ATOM 538 CG1 ILE A 39 -13.345 8.230 -1.371 1.00 0.00 C ATOM 539 CG2 ILE A 39 -15.047 7.711 -3.122 1.00 0.00 C ATOM 540 CD1 ILE A 39 -14.408 9.132 -0.746 1.00 0.00 C ATOM 0 H ILE A 39 -12.800 6.011 -0.327 1.00 0.00 H new ATOM 0 HA ILE A 39 -15.532 6.702 -0.688 1.00 0.00 H new ATOM 0 HB ILE A 39 -13.275 6.555 -2.725 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -12.708 7.808 -0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -12.701 8.812 -2.030 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -14.542 8.386 -3.813 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -15.532 6.912 -3.683 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -15.797 8.265 -2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.923 9.931 -0.185 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -15.026 9.564 -1.533 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -15.034 8.545 -0.074 1.00 0.00 H new ATOM 552 N LYS A 40 -14.639 3.832 -1.866 1.00 0.00 N ATOM 553 CA LYS A 40 -15.145 2.630 -2.596 1.00 0.00 C ATOM 554 C LYS A 40 -16.389 2.076 -1.885 1.00 0.00 C ATOM 555 O LYS A 40 -17.502 2.207 -2.364 1.00 0.00 O ATOM 556 CB LYS A 40 -14.055 1.555 -2.631 1.00 0.00 C ATOM 557 CG LYS A 40 -14.423 0.487 -3.664 1.00 0.00 C ATOM 558 CD LYS A 40 -13.371 -0.623 -3.647 1.00 0.00 C ATOM 559 CE LYS A 40 -13.806 -1.754 -4.582 1.00 0.00 C ATOM 560 NZ LYS A 40 -12.927 -1.773 -5.786 1.00 0.00 N ATOM 0 H LYS A 40 -13.788 3.687 -1.323 1.00 0.00 H new ATOM 0 HA LYS A 40 -15.409 2.914 -3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -13.094 2.004 -2.883 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -13.946 1.101 -1.646 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -15.407 0.074 -3.441 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -14.482 0.932 -4.657 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -12.405 -0.228 -3.962 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -13.245 -1.003 -2.633 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -13.749 -2.711 -4.063 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -14.845 -1.614 -4.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -13.224 -2.542 -6.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -13.002 -0.864 -6.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -11.941 -1.927 -5.494 1.00 0.00 H new ATOM 574 N LEU A 41 -16.208 1.455 -0.748 1.00 0.00 N ATOM 575 CA LEU A 41 -17.375 0.886 -0.008 1.00 0.00 C ATOM 576 C LEU A 41 -18.440 1.966 0.195 1.00 0.00 C ATOM 577 O LEU A 41 -19.623 1.689 0.212 1.00 0.00 O ATOM 578 CB LEU A 41 -16.910 0.373 1.358 1.00 0.00 C ATOM 579 CG LEU A 41 -16.718 -1.143 1.297 1.00 0.00 C ATOM 580 CD1 LEU A 41 -15.860 -1.595 2.481 1.00 0.00 C ATOM 581 CD2 LEU A 41 -18.084 -1.832 1.363 1.00 0.00 C ATOM 0 H LEU A 41 -15.302 1.317 -0.300 1.00 0.00 H new ATOM 0 HA LEU A 41 -17.799 0.065 -0.586 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -15.975 0.857 1.641 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -17.644 0.626 2.122 1.00 0.00 H new ATOM 0 HG LEU A 41 -16.221 -1.411 0.365 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -15.722 -2.675 2.439 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.888 -1.103 2.435 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -16.358 -1.329 3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -17.949 -2.913 1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -18.581 -1.566 2.296 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -18.696 -1.509 0.521 1.00 0.00 H new ATOM 593 N PHE A 42 -18.032 3.191 0.356 1.00 0.00 N ATOM 594 CA PHE A 42 -19.022 4.285 0.567 1.00 0.00 C ATOM 595 C PHE A 42 -19.688 4.649 -0.764 1.00 0.00 C ATOM 596 O PHE A 42 -20.858 4.399 -0.972 1.00 0.00 O ATOM 597 CB PHE A 42 -18.307 5.514 1.133 1.00 0.00 C ATOM 598 CG PHE A 42 -18.709 5.715 2.576 1.00 0.00 C ATOM 599 CD1 PHE A 42 -19.030 4.611 3.376 1.00 0.00 C ATOM 600 CD2 PHE A 42 -18.762 7.006 3.112 1.00 0.00 C ATOM 601 CE1 PHE A 42 -19.402 4.799 4.712 1.00 0.00 C ATOM 602 CE2 PHE A 42 -19.134 7.194 4.449 1.00 0.00 C ATOM 603 CZ PHE A 42 -19.454 6.091 5.248 1.00 0.00 C ATOM 0 H PHE A 42 -17.055 3.485 0.351 1.00 0.00 H new ATOM 0 HA PHE A 42 -19.785 3.949 1.269 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.227 5.384 1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -18.562 6.397 0.548 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -18.990 3.614 2.962 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.516 7.858 2.495 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -19.649 3.948 5.329 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.174 8.191 4.863 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.741 6.236 6.279 1.00 0.00 H new ATOM 613 N LYS A 43 -18.953 5.243 -1.666 1.00 0.00 N ATOM 614 CA LYS A 43 -19.546 5.630 -2.983 1.00 0.00 C ATOM 615 C LYS A 43 -19.585 4.421 -3.935 1.00 0.00 C ATOM 616 O LYS A 43 -19.571 4.576 -5.140 1.00 0.00 O ATOM 617 CB LYS A 43 -18.704 6.745 -3.610 1.00 0.00 C ATOM 618 CG LYS A 43 -19.545 8.021 -3.713 1.00 0.00 C ATOM 619 CD LYS A 43 -18.696 9.150 -4.303 1.00 0.00 C ATOM 620 CE LYS A 43 -19.374 9.697 -5.560 1.00 0.00 C ATOM 621 NZ LYS A 43 -18.670 9.181 -6.769 1.00 0.00 N ATOM 0 H LYS A 43 -17.967 5.478 -1.549 1.00 0.00 H new ATOM 0 HA LYS A 43 -20.565 5.980 -2.820 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -17.816 6.929 -3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -18.359 6.443 -4.599 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -20.418 7.843 -4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.913 8.306 -2.728 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -18.571 9.946 -3.569 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -17.700 8.781 -4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -20.422 9.397 -5.581 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -19.354 10.787 -5.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -19.131 9.553 -7.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -17.677 9.488 -6.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -18.711 8.142 -6.778 1.00 0.00 H new ATOM 635 N LYS A 44 -19.638 3.222 -3.414 1.00 0.00 N ATOM 636 CA LYS A 44 -19.683 2.032 -4.306 1.00 0.00 C ATOM 637 C LYS A 44 -21.011 2.026 -5.060 1.00 0.00 C ATOM 638 O LYS A 44 -21.089 1.612 -6.199 1.00 0.00 O ATOM 639 CB LYS A 44 -19.560 0.757 -3.467 1.00 0.00 C ATOM 640 CG LYS A 44 -18.531 -0.177 -4.108 1.00 0.00 C ATOM 641 CD LYS A 44 -18.307 -1.391 -3.203 1.00 0.00 C ATOM 642 CE LYS A 44 -17.483 -2.442 -3.950 1.00 0.00 C ATOM 643 NZ LYS A 44 -18.274 -2.974 -5.095 1.00 0.00 N ATOM 0 H LYS A 44 -19.652 3.019 -2.414 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.858 2.072 -5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.257 1.006 -2.450 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -20.527 0.259 -3.399 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -18.880 -0.501 -5.089 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -17.591 0.352 -4.263 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.790 -1.088 -2.293 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -19.265 -1.813 -2.900 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -16.553 -2.002 -4.310 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -17.211 -3.253 -3.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -17.950 -3.935 -5.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -19.282 -3.000 -4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -18.143 -2.358 -5.923 1.00 0.00 H new ATOM 657 N PHE A 45 -22.056 2.493 -4.431 1.00 0.00 N ATOM 658 CA PHE A 45 -23.390 2.529 -5.109 1.00 0.00 C ATOM 659 C PHE A 45 -24.472 2.900 -4.090 1.00 0.00 C ATOM 660 O PHE A 45 -25.582 2.410 -4.143 1.00 0.00 O ATOM 661 CB PHE A 45 -23.706 1.156 -5.714 1.00 0.00 C ATOM 662 CG PHE A 45 -23.521 0.082 -4.670 1.00 0.00 C ATOM 663 CD1 PHE A 45 -24.554 -0.203 -3.769 1.00 0.00 C ATOM 664 CD2 PHE A 45 -22.318 -0.632 -4.604 1.00 0.00 C ATOM 665 CE1 PHE A 45 -24.385 -1.201 -2.802 1.00 0.00 C ATOM 666 CE2 PHE A 45 -22.149 -1.631 -3.637 1.00 0.00 C ATOM 667 CZ PHE A 45 -23.182 -1.915 -2.735 1.00 0.00 C ATOM 0 H PHE A 45 -22.046 2.852 -3.476 1.00 0.00 H new ATOM 0 HA PHE A 45 -23.367 3.274 -5.905 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -24.730 1.140 -6.088 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -23.053 0.965 -6.565 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -25.482 0.347 -3.820 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -21.521 -0.412 -5.299 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -25.182 -1.420 -2.107 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -21.222 -2.182 -3.587 1.00 0.00 H new ATOM 0 HZ PHE A 45 -23.051 -2.684 -1.988 1.00 0.00 H new ATOM 677 N THR A 46 -24.159 3.764 -3.165 1.00 0.00 N ATOM 678 CA THR A 46 -25.170 4.165 -2.146 1.00 0.00 C ATOM 679 C THR A 46 -25.333 3.042 -1.121 1.00 0.00 C ATOM 680 O THR A 46 -26.322 2.965 -0.421 1.00 0.00 O ATOM 681 CB THR A 46 -26.511 4.429 -2.836 1.00 0.00 C ATOM 682 OG1 THR A 46 -26.285 4.726 -4.208 1.00 0.00 O ATOM 683 CG2 THR A 46 -27.208 5.612 -2.164 1.00 0.00 C ATOM 0 H THR A 46 -23.247 4.210 -3.070 1.00 0.00 H new ATOM 0 HA THR A 46 -24.838 5.072 -1.640 1.00 0.00 H new ATOM 0 HB THR A 46 -27.143 3.545 -2.754 1.00 0.00 H new ATOM 0 HG1 THR A 46 -26.387 3.910 -4.741 1.00 0.00 H new ATOM 0 HG21 THR A 46 -28.163 5.799 -2.656 1.00 0.00 H new ATOM 0 HG22 THR A 46 -27.380 5.383 -1.112 1.00 0.00 H new ATOM 0 HG23 THR A 46 -26.579 6.498 -2.244 1.00 0.00 H new ATOM 691 N SER A 47 -24.369 2.169 -1.030 1.00 0.00 N ATOM 692 CA SER A 47 -24.465 1.050 -0.053 1.00 0.00 C ATOM 693 C SER A 47 -24.404 1.608 1.370 1.00 0.00 C ATOM 694 O SER A 47 -24.997 1.068 2.283 1.00 0.00 O ATOM 695 CB SER A 47 -23.301 0.087 -0.271 1.00 0.00 C ATOM 696 OG SER A 47 -23.727 -1.238 0.020 1.00 0.00 O ATOM 0 H SER A 47 -23.517 2.183 -1.591 1.00 0.00 H new ATOM 0 HA SER A 47 -25.408 0.522 -0.196 1.00 0.00 H new ATOM 0 HB2 SER A 47 -22.949 0.150 -1.301 1.00 0.00 H new ATOM 0 HB3 SER A 47 -22.463 0.361 0.369 1.00 0.00 H new ATOM 0 HG SER A 47 -23.974 -1.692 -0.812 1.00 0.00 H new ATOM 702 N LYS A 48 -23.691 2.682 1.567 1.00 0.00 N ATOM 703 CA LYS A 48 -23.594 3.267 2.933 1.00 0.00 C ATOM 704 C LYS A 48 -23.850 4.775 2.866 1.00 0.00 C ATOM 705 O LYS A 48 -24.647 5.312 3.611 1.00 0.00 O ATOM 706 CB LYS A 48 -22.194 3.011 3.497 1.00 0.00 C ATOM 707 CG LYS A 48 -21.870 1.518 3.404 1.00 0.00 C ATOM 708 CD LYS A 48 -22.566 0.772 4.545 1.00 0.00 C ATOM 709 CE LYS A 48 -21.570 -0.177 5.218 1.00 0.00 C ATOM 710 NZ LYS A 48 -22.298 -1.362 5.753 1.00 0.00 N ATOM 0 H LYS A 48 -23.172 3.179 0.843 1.00 0.00 H new ATOM 0 HA LYS A 48 -24.339 2.803 3.580 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -21.456 3.589 2.942 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -22.143 3.341 4.535 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -22.199 1.123 2.443 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -20.792 1.365 3.459 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -22.956 1.483 5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -23.417 0.210 4.160 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -20.813 -0.495 4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -21.049 0.338 6.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -21.622 -2.007 6.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -23.005 -1.050 6.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -22.776 -1.857 4.973 1.00 0.00 H new ATOM 724 N ALA A 49 -23.181 5.464 1.982 1.00 0.00 N ATOM 725 CA ALA A 49 -23.389 6.935 1.872 1.00 0.00 C ATOM 726 C ALA A 49 -22.581 7.480 0.690 1.00 0.00 C ATOM 727 O ALA A 49 -21.633 8.221 0.862 1.00 0.00 O ATOM 728 CB ALA A 49 -22.923 7.612 3.163 1.00 0.00 C ATOM 0 H ALA A 49 -22.500 5.072 1.332 1.00 0.00 H new ATOM 0 HA ALA A 49 -24.447 7.141 1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -23.074 8.689 3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -23.498 7.225 4.005 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -21.865 7.405 3.321 1.00 0.00 H new ATOM 734 N SER A 50 -22.950 7.120 -0.510 1.00 0.00 N ATOM 735 CA SER A 50 -22.204 7.618 -1.701 1.00 0.00 C ATOM 736 C SER A 50 -22.373 9.134 -1.809 1.00 0.00 C ATOM 737 O SER A 50 -22.346 9.787 -0.780 1.00 0.00 O ATOM 738 CB SER A 50 -22.756 6.953 -2.963 1.00 0.00 C ATOM 739 OG SER A 50 -24.144 7.257 -3.094 1.00 0.00 O ATOM 740 OXT SER A 50 -22.527 9.615 -2.920 1.00 0.00 O ATOM 0 H SER A 50 -23.735 6.503 -0.717 1.00 0.00 H new ATOM 0 HA SER A 50 -21.146 7.376 -1.596 1.00 0.00 H new ATOM 0 HB2 SER A 50 -22.212 7.304 -3.840 1.00 0.00 H new ATOM 0 HB3 SER A 50 -22.613 5.874 -2.910 1.00 0.00 H new ATOM 0 HG SER A 50 -24.497 6.832 -3.904 1.00 0.00 H new TER 746 SER A 50