USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 5 SER OG : rot 180:sc= -0.0046 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ 137:sc= 0.306 (180deg=0.00237) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.145 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -127:sc= -0.267 (180deg=-1.48!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -14.840 -12.558 -9.227 1.00 0.00 N ATOM 2 CA THR A 1 -14.903 -11.371 -8.378 1.00 0.00 C ATOM 3 C THR A 1 -16.319 -11.104 -7.927 1.00 0.00 C ATOM 4 O THR A 1 -17.277 -11.488 -8.573 1.00 0.00 O ATOM 5 CB THR A 1 -14.325 -10.125 -9.130 1.00 0.00 C ATOM 6 OG1 THR A 1 -13.328 -10.520 -10.064 1.00 0.00 O ATOM 7 CG2 THR A 1 -13.628 -9.057 -8.256 1.00 0.00 C ATOM 0 H1 THR A 1 -14.217 -12.372 -10.039 1.00 0.00 H new ATOM 0 H2 THR A 1 -14.464 -13.358 -8.678 1.00 0.00 H new ATOM 0 H3 THR A 1 -15.794 -12.791 -9.569 1.00 0.00 H new ATOM 0 HA THR A 1 -14.294 -11.556 -7.494 1.00 0.00 H new ATOM 0 HB THR A 1 -15.219 -9.688 -9.574 1.00 0.00 H new ATOM 0 HG1 THR A 1 -12.980 -9.728 -10.525 1.00 0.00 H new ATOM 0 HG21 THR A 1 -13.270 -8.245 -8.889 1.00 0.00 H new ATOM 0 HG22 THR A 1 -14.337 -8.664 -7.528 1.00 0.00 H new ATOM 0 HG23 THR A 1 -12.784 -9.508 -7.734 1.00 0.00 H new ATOM 17 N PRO A 2 -16.459 -10.432 -6.801 1.00 0.00 N ATOM 18 CA PRO A 2 -17.776 -9.938 -6.201 1.00 0.00 C ATOM 19 C PRO A 2 -18.585 -9.050 -7.122 1.00 0.00 C ATOM 20 O PRO A 2 -18.422 -9.070 -8.350 1.00 0.00 O ATOM 21 CB PRO A 2 -17.421 -9.133 -4.956 1.00 0.00 C ATOM 22 CG PRO A 2 -16.079 -9.757 -4.540 1.00 0.00 C ATOM 23 CD PRO A 2 -15.377 -10.011 -5.880 1.00 0.00 C ATOM 0 HA PRO A 2 -18.394 -10.812 -5.998 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -17.326 -8.069 -5.172 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -18.176 -9.234 -4.177 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -15.502 -9.084 -3.905 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -16.222 -10.681 -3.979 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -14.877 -9.112 -6.241 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -14.614 -10.784 -5.787 1.00 0.00 H new ATOM 31 N ASP A 3 -19.451 -8.237 -6.547 1.00 0.00 N ATOM 32 CA ASP A 3 -20.170 -7.216 -7.305 1.00 0.00 C ATOM 33 C ASP A 3 -19.207 -6.219 -7.908 1.00 0.00 C ATOM 34 O ASP A 3 -18.850 -5.204 -7.295 1.00 0.00 O ATOM 35 CB ASP A 3 -21.234 -6.530 -6.409 1.00 0.00 C ATOM 36 CG ASP A 3 -21.889 -5.257 -6.965 1.00 0.00 C ATOM 37 OD1 ASP A 3 -22.042 -5.291 -8.323 1.00 0.00 O ATOM 38 OD2 ASP A 3 -22.250 -4.329 -6.257 1.00 0.00 O ATOM 0 H ASP A 3 -19.678 -8.260 -5.553 1.00 0.00 H new ATOM 0 HA ASP A 3 -20.695 -7.694 -8.132 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -22.021 -7.254 -6.201 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -20.767 -6.284 -5.455 1.00 0.00 H new ATOM 43 N VAL A 4 -18.748 -6.505 -9.112 1.00 0.00 N ATOM 44 CA VAL A 4 -17.693 -5.723 -9.749 1.00 0.00 C ATOM 45 C VAL A 4 -18.223 -4.398 -10.247 1.00 0.00 C ATOM 46 O VAL A 4 -18.628 -4.246 -11.407 1.00 0.00 O ATOM 47 CB VAL A 4 -17.049 -6.551 -10.931 1.00 0.00 C ATOM 48 CG1 VAL A 4 -18.037 -7.172 -11.958 1.00 0.00 C ATOM 49 CG2 VAL A 4 -16.031 -5.748 -11.778 1.00 0.00 C ATOM 0 H VAL A 4 -19.091 -7.281 -9.678 1.00 0.00 H new ATOM 0 HA VAL A 4 -16.923 -5.511 -9.008 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.571 -7.348 -10.361 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -17.477 -7.715 -12.719 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.711 -7.858 -11.445 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -18.617 -6.379 -12.430 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -15.633 -6.384 -12.568 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -16.528 -4.885 -12.222 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -15.215 -5.408 -11.140 1.00 0.00 H new ATOM 59 N SER A 5 -18.195 -3.402 -9.382 1.00 0.00 N ATOM 60 CA SER A 5 -18.813 -2.102 -9.630 1.00 0.00 C ATOM 61 C SER A 5 -18.971 -1.338 -8.332 1.00 0.00 C ATOM 62 O SER A 5 -18.655 -0.146 -8.223 1.00 0.00 O ATOM 63 CB SER A 5 -20.170 -2.240 -10.365 1.00 0.00 C ATOM 64 OG SER A 5 -21.284 -1.851 -9.554 1.00 0.00 O ATOM 0 H SER A 5 -17.737 -3.469 -8.473 1.00 0.00 H new ATOM 0 HA SER A 5 -18.151 -1.538 -10.287 1.00 0.00 H new ATOM 0 HB2 SER A 5 -20.153 -1.629 -11.267 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.302 -3.274 -10.683 1.00 0.00 H new ATOM 0 HG SER A 5 -22.113 -1.956 -10.065 1.00 0.00 H new ATOM 70 N SER A 6 -19.481 -2.022 -7.324 1.00 0.00 N ATOM 71 CA SER A 6 -19.552 -1.481 -5.970 1.00 0.00 C ATOM 72 C SER A 6 -19.009 -2.473 -4.966 1.00 0.00 C ATOM 73 O SER A 6 -19.645 -2.797 -3.954 1.00 0.00 O ATOM 74 CB SER A 6 -20.999 -1.050 -5.622 1.00 0.00 C ATOM 75 OG SER A 6 -21.762 -0.681 -6.775 1.00 0.00 O ATOM 0 H SER A 6 -19.858 -2.965 -7.415 1.00 0.00 H new ATOM 0 HA SER A 6 -18.926 -0.590 -5.924 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.502 -1.868 -5.106 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.966 -0.209 -4.930 1.00 0.00 H new ATOM 0 HG SER A 6 -22.666 -0.420 -6.500 1.00 0.00 H new ATOM 81 N ALA A 7 -17.829 -2.992 -5.246 1.00 0.00 N ATOM 82 CA ALA A 7 -17.126 -3.879 -4.319 1.00 0.00 C ATOM 83 C ALA A 7 -15.930 -3.195 -3.695 1.00 0.00 C ATOM 84 O ALA A 7 -15.474 -3.541 -2.597 1.00 0.00 O ATOM 85 CB ALA A 7 -16.746 -5.153 -5.093 1.00 0.00 C ATOM 0 H ALA A 7 -17.327 -2.816 -6.116 1.00 0.00 H new ATOM 0 HA ALA A 7 -17.771 -4.145 -3.481 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.219 -5.838 -4.429 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -17.649 -5.634 -5.468 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -16.100 -4.891 -5.931 1.00 0.00 H new ATOM 91 N LEU A 8 -15.406 -2.202 -4.387 1.00 0.00 N ATOM 92 CA LEU A 8 -14.362 -1.337 -3.847 1.00 0.00 C ATOM 93 C LEU A 8 -14.914 -0.427 -2.775 1.00 0.00 C ATOM 94 O LEU A 8 -14.196 0.024 -1.872 1.00 0.00 O ATOM 95 CB LEU A 8 -13.694 -0.513 -4.984 1.00 0.00 C ATOM 96 CG LEU A 8 -12.395 0.273 -4.654 1.00 0.00 C ATOM 97 CD1 LEU A 8 -11.373 -0.655 -3.984 1.00 0.00 C ATOM 98 CD2 LEU A 8 -11.766 0.927 -5.895 1.00 0.00 C ATOM 0 H LEU A 8 -15.688 -1.968 -5.339 1.00 0.00 H new ATOM 0 HA LEU A 8 -13.600 -1.968 -3.389 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -13.471 -1.196 -5.804 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -14.430 0.200 -5.355 1.00 0.00 H new ATOM 0 HG LEU A 8 -12.675 1.075 -3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -10.466 -0.094 -3.757 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -11.794 -1.054 -3.061 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -11.132 -1.477 -4.658 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.862 1.462 -5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.514 0.157 -6.624 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.476 1.626 -6.337 1.00 0.00 H new ATOM 110 N ASP A 9 -16.194 -0.115 -2.866 1.00 0.00 N ATOM 111 CA ASP A 9 -16.871 0.684 -1.847 1.00 0.00 C ATOM 112 C ASP A 9 -16.693 0.086 -0.470 1.00 0.00 C ATOM 113 O ASP A 9 -16.588 0.804 0.537 1.00 0.00 O ATOM 114 CB ASP A 9 -18.370 0.859 -2.206 1.00 0.00 C ATOM 115 CG ASP A 9 -19.206 1.732 -1.259 1.00 0.00 C ATOM 116 OD1 ASP A 9 -19.269 2.949 -1.355 1.00 0.00 O ATOM 117 OD2 ASP A 9 -19.845 1.005 -0.293 1.00 0.00 O ATOM 0 H ASP A 9 -16.794 -0.403 -3.639 1.00 0.00 H new ATOM 0 HA ASP A 9 -16.412 1.672 -1.826 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -18.433 1.285 -3.207 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -18.827 -0.129 -2.251 1.00 0.00 H new ATOM 122 N LYS A 10 -16.686 -1.231 -0.394 1.00 0.00 N ATOM 123 CA LYS A 10 -16.423 -1.930 0.863 1.00 0.00 C ATOM 124 C LYS A 10 -15.192 -1.372 1.538 1.00 0.00 C ATOM 125 O LYS A 10 -15.159 -1.143 2.754 1.00 0.00 O ATOM 126 CB LYS A 10 -16.269 -3.452 0.595 1.00 0.00 C ATOM 127 CG LYS A 10 -17.284 -4.321 1.379 1.00 0.00 C ATOM 128 CD LYS A 10 -16.977 -4.486 2.870 1.00 0.00 C ATOM 129 CE LYS A 10 -18.041 -5.389 3.508 1.00 0.00 C ATOM 130 NZ LYS A 10 -19.183 -4.567 3.946 1.00 0.00 N ATOM 0 H LYS A 10 -16.860 -1.847 -1.188 1.00 0.00 H new ATOM 0 HA LYS A 10 -17.267 -1.778 1.536 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.390 -3.639 -0.472 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.258 -3.760 0.860 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -18.275 -3.880 1.274 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -17.325 -5.309 0.920 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.986 -4.921 3.003 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -16.967 -3.513 3.361 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -18.373 -6.140 2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -17.617 -5.924 4.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -19.905 -5.178 4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.859 -3.866 4.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.592 -4.076 3.126 1.00 0.00 H new ATOM 144 N LEU A 11 -14.148 -1.165 0.758 1.00 0.00 N ATOM 145 CA LEU A 11 -12.950 -0.478 1.240 1.00 0.00 C ATOM 146 C LEU A 11 -13.205 1.006 1.373 1.00 0.00 C ATOM 147 O LEU A 11 -13.662 1.482 2.430 1.00 0.00 O ATOM 148 CB LEU A 11 -11.741 -0.809 0.315 1.00 0.00 C ATOM 149 CG LEU A 11 -11.300 -2.297 0.223 1.00 0.00 C ATOM 150 CD1 LEU A 11 -10.042 -2.421 -0.647 1.00 0.00 C ATOM 151 CD2 LEU A 11 -11.041 -2.930 1.600 1.00 0.00 C ATOM 0 H LEU A 11 -14.099 -1.461 -0.217 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.697 -0.836 2.238 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -11.982 -0.466 -0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.886 -0.224 0.655 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.127 -2.842 -0.232 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.741 -3.467 -0.705 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.254 -2.048 -1.649 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.235 -1.836 -0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.736 -3.969 1.471 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.250 -2.380 2.110 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.953 -2.890 2.196 1.00 0.00 H new ATOM 163 N LYS A 12 -12.965 1.767 0.324 1.00 0.00 N ATOM 164 CA LYS A 12 -13.018 3.231 0.383 1.00 0.00 C ATOM 165 C LYS A 12 -12.060 3.746 1.431 1.00 0.00 C ATOM 166 O LYS A 12 -10.919 4.134 1.117 1.00 0.00 O ATOM 167 CB LYS A 12 -14.489 3.675 0.622 1.00 0.00 C ATOM 168 CG LYS A 12 -14.729 5.177 0.324 1.00 0.00 C ATOM 169 CD LYS A 12 -14.655 5.553 -1.160 1.00 0.00 C ATOM 170 CE LYS A 12 -15.324 4.452 -1.993 1.00 0.00 C ATOM 171 NZ LYS A 12 -14.401 4.002 -3.049 1.00 0.00 N ATOM 0 H LYS A 12 -12.727 1.398 -0.597 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.695 3.667 -0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -15.149 3.077 -0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -14.760 3.469 1.657 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -15.710 5.458 0.708 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.992 5.765 0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.152 6.508 -1.331 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.616 5.676 -1.465 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.597 3.613 -1.353 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -16.246 4.827 -2.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.856 3.256 -3.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.161 4.804 -3.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.533 3.628 -2.615 1.00 0.00 H new ATOM 185 N GLU A 13 -12.486 3.839 2.673 1.00 0.00 N ATOM 186 CA GLU A 13 -11.609 4.051 3.822 1.00 0.00 C ATOM 187 C GLU A 13 -10.314 3.264 3.763 1.00 0.00 C ATOM 188 O GLU A 13 -9.207 3.840 3.808 1.00 0.00 O ATOM 189 CB GLU A 13 -12.412 3.674 5.105 1.00 0.00 C ATOM 190 CG GLU A 13 -11.942 4.258 6.478 1.00 0.00 C ATOM 191 CD GLU A 13 -12.981 4.956 7.362 1.00 0.00 C ATOM 192 OE1 GLU A 13 -13.634 4.112 8.208 1.00 0.00 O ATOM 193 OE2 GLU A 13 -13.201 6.158 7.310 1.00 0.00 O ATOM 0 H GLU A 13 -13.472 3.769 2.925 1.00 0.00 H new ATOM 0 HA GLU A 13 -11.307 5.098 3.825 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -13.446 3.981 4.951 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -12.411 2.587 5.189 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.508 3.442 7.056 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.141 4.970 6.280 1.00 0.00 H new ATOM 200 N PHE A 14 -10.378 1.941 3.725 1.00 0.00 N ATOM 201 CA PHE A 14 -9.199 1.064 3.700 1.00 0.00 C ATOM 202 C PHE A 14 -8.090 1.517 2.769 1.00 0.00 C ATOM 203 O PHE A 14 -6.923 1.082 2.956 1.00 0.00 O ATOM 204 CB PHE A 14 -9.551 -0.416 3.310 1.00 0.00 C ATOM 205 CG PHE A 14 -8.492 -1.478 3.680 1.00 0.00 C ATOM 206 CD1 PHE A 14 -7.794 -1.414 4.887 1.00 0.00 C ATOM 207 CD2 PHE A 14 -8.287 -2.563 2.819 1.00 0.00 C ATOM 208 CE1 PHE A 14 -6.932 -2.446 5.249 1.00 0.00 C ATOM 209 CE2 PHE A 14 -7.428 -3.594 3.184 1.00 0.00 C ATOM 210 CZ PHE A 14 -6.768 -3.547 4.410 1.00 0.00 C ATOM 0 H PHE A 14 -11.261 1.431 3.710 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.840 1.121 4.728 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.491 -0.685 3.791 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.720 -0.458 2.234 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.923 -0.564 5.540 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.798 -2.599 1.868 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.390 -2.393 6.181 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.273 -4.430 2.518 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.129 -4.364 4.711 1.00 0.00 H new ATOM 220 N GLY A 15 -8.330 2.373 1.798 1.00 0.00 N ATOM 221 CA GLY A 15 -7.312 2.794 0.838 1.00 0.00 C ATOM 222 C GLY A 15 -6.827 4.193 1.142 1.00 0.00 C ATOM 223 O GLY A 15 -5.653 4.537 0.952 1.00 0.00 O ATOM 0 H GLY A 15 -9.242 2.804 1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.472 2.100 0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.722 2.759 -0.171 1.00 0.00 H new ATOM 227 N ASN A 16 -7.735 5.039 1.593 1.00 0.00 N ATOM 228 CA ASN A 16 -7.396 6.373 2.082 1.00 0.00 C ATOM 229 C ASN A 16 -6.225 6.324 3.035 1.00 0.00 C ATOM 230 O ASN A 16 -5.287 7.130 2.965 1.00 0.00 O ATOM 231 CB ASN A 16 -8.643 6.998 2.775 1.00 0.00 C ATOM 232 CG ASN A 16 -8.631 8.510 3.030 1.00 0.00 C ATOM 233 OD1 ASN A 16 -7.648 9.206 2.824 1.00 0.00 O ATOM 234 ND2 ASN A 16 -9.710 9.069 3.509 1.00 0.00 N ATOM 0 H ASN A 16 -8.731 4.825 1.633 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.102 6.994 1.236 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.517 6.767 2.166 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.781 6.497 3.733 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.722 10.070 3.704 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.541 8.504 3.688 1.00 0.00 H new ATOM 241 N THR A 17 -6.271 5.389 3.965 1.00 0.00 N ATOM 242 CA THR A 17 -5.299 5.314 5.053 1.00 0.00 C ATOM 243 C THR A 17 -3.962 4.802 4.569 1.00 0.00 C ATOM 244 O THR A 17 -2.895 5.243 5.020 1.00 0.00 O ATOM 245 CB THR A 17 -5.846 4.409 6.209 1.00 0.00 C ATOM 246 OG1 THR A 17 -7.035 4.965 6.756 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.916 4.213 7.426 1.00 0.00 C ATOM 0 H THR A 17 -6.981 4.657 3.993 1.00 0.00 H new ATOM 0 HA THR A 17 -5.147 6.324 5.435 1.00 0.00 H new ATOM 0 HB THR A 17 -5.978 3.448 5.712 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.365 4.387 7.476 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.404 3.569 8.157 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.984 3.751 7.101 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.702 5.181 7.880 1.00 0.00 H new ATOM 255 N LEU A 18 -3.994 3.843 3.664 1.00 0.00 N ATOM 256 CA LEU A 18 -2.776 3.218 3.147 1.00 0.00 C ATOM 257 C LEU A 18 -2.030 4.120 2.192 1.00 0.00 C ATOM 258 O LEU A 18 -0.846 3.887 1.883 1.00 0.00 O ATOM 259 CB LEU A 18 -3.122 1.858 2.473 1.00 0.00 C ATOM 260 CG LEU A 18 -2.381 1.421 1.182 1.00 0.00 C ATOM 261 CD1 LEU A 18 -1.132 0.604 1.540 1.00 0.00 C ATOM 262 CD2 LEU A 18 -3.279 0.596 0.238 1.00 0.00 C ATOM 0 H LEU A 18 -4.856 3.472 3.264 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.111 3.039 3.992 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.964 1.078 3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.188 1.871 2.246 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.095 2.332 0.656 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.620 0.303 0.626 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.462 1.212 2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.426 -0.283 2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.713 0.315 -0.650 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.617 -0.304 0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.143 1.192 -0.056 1.00 0.00 H new ATOM 274 N GLU A 19 -2.684 5.144 1.679 1.00 0.00 N ATOM 275 CA GLU A 19 -2.028 6.140 0.833 1.00 0.00 C ATOM 276 C GLU A 19 -1.502 7.317 1.623 1.00 0.00 C ATOM 277 O GLU A 19 -1.279 8.411 1.072 1.00 0.00 O ATOM 278 CB GLU A 19 -3.053 6.610 -0.241 1.00 0.00 C ATOM 279 CG GLU A 19 -2.480 7.223 -1.561 1.00 0.00 C ATOM 280 CD GLU A 19 -2.376 6.324 -2.795 1.00 0.00 C ATOM 281 OE1 GLU A 19 -3.315 6.124 -3.554 1.00 0.00 O ATOM 282 OE2 GLU A 19 -1.145 5.769 -2.967 1.00 0.00 O ATOM 0 H GLU A 19 -3.678 5.315 1.831 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.158 5.683 0.362 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.676 5.757 -0.508 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.707 7.351 0.219 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.100 8.080 -1.826 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.483 7.606 -1.344 1.00 0.00 H new ATOM 289 N ASP A 20 -1.317 7.149 2.918 1.00 0.00 N ATOM 290 CA ASP A 20 -0.655 8.152 3.748 1.00 0.00 C ATOM 291 C ASP A 20 0.540 7.558 4.458 1.00 0.00 C ATOM 292 O ASP A 20 1.612 8.170 4.555 1.00 0.00 O ATOM 293 CB ASP A 20 -1.664 8.782 4.743 1.00 0.00 C ATOM 294 CG ASP A 20 -1.303 10.163 5.308 1.00 0.00 C ATOM 295 OD1 ASP A 20 0.035 10.435 5.228 1.00 0.00 O ATOM 296 OD2 ASP A 20 -2.134 10.937 5.760 1.00 0.00 O ATOM 0 H ASP A 20 -1.618 6.319 3.428 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.284 8.950 3.105 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.630 8.860 4.244 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.792 8.095 5.579 1.00 0.00 H new ATOM 301 N LYS A 21 0.382 6.345 4.955 1.00 0.00 N ATOM 302 CA LYS A 21 1.432 5.667 5.712 1.00 0.00 C ATOM 303 C LYS A 21 2.404 4.963 4.796 1.00 0.00 C ATOM 304 O LYS A 21 3.584 4.776 5.121 1.00 0.00 O ATOM 305 CB LYS A 21 0.784 4.662 6.704 1.00 0.00 C ATOM 306 CG LYS A 21 -0.350 5.290 7.555 1.00 0.00 C ATOM 307 CD LYS A 21 -1.639 4.466 7.617 1.00 0.00 C ATOM 308 CE LYS A 21 -1.288 2.973 7.568 1.00 0.00 C ATOM 309 NZ LYS A 21 -2.326 2.203 8.274 1.00 0.00 N ATOM 0 H LYS A 21 -0.473 5.799 4.849 1.00 0.00 H new ATOM 0 HA LYS A 21 1.997 6.413 6.271 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.384 3.816 6.145 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.554 4.270 7.369 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.018 5.440 8.570 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.584 6.275 7.152 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.186 4.693 8.532 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.291 4.726 6.783 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.213 2.640 6.533 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.315 2.801 8.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.880 1.594 8.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.987 2.857 8.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.845 1.613 7.592 1.00 0.00 H new ATOM 323 N ALA A 22 1.920 4.529 3.647 1.00 0.00 N ATOM 324 CA ALA A 22 2.783 3.976 2.606 1.00 0.00 C ATOM 325 C ALA A 22 3.731 5.015 2.049 1.00 0.00 C ATOM 326 O ALA A 22 4.789 4.685 1.486 1.00 0.00 O ATOM 327 CB ALA A 22 1.872 3.370 1.523 1.00 0.00 C ATOM 0 H ALA A 22 0.929 4.547 3.405 1.00 0.00 H new ATOM 0 HA ALA A 22 3.426 3.200 3.021 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.485 2.947 0.727 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.256 2.586 1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.229 4.148 1.111 1.00 0.00 H new ATOM 333 N ARG A 23 3.372 6.279 2.159 1.00 0.00 N ATOM 334 CA ARG A 23 4.167 7.367 1.594 1.00 0.00 C ATOM 335 C ARG A 23 5.496 7.496 2.299 1.00 0.00 C ATOM 336 O ARG A 23 6.562 7.585 1.676 1.00 0.00 O ATOM 337 CB ARG A 23 3.346 8.685 1.683 1.00 0.00 C ATOM 338 CG ARG A 23 1.931 8.601 1.051 1.00 0.00 C ATOM 339 CD ARG A 23 1.860 9.261 -0.332 1.00 0.00 C ATOM 340 NE ARG A 23 2.999 8.768 -1.149 1.00 0.00 N ATOM 341 CZ ARG A 23 2.990 8.611 -2.466 1.00 0.00 C ATOM 342 NH1 ARG A 23 1.969 8.869 -3.229 1.00 0.00 N ATOM 343 NH2 ARG A 23 4.066 8.175 -3.019 1.00 0.00 N ATOM 0 H ARG A 23 2.526 6.586 2.639 1.00 0.00 H new ATOM 0 HA ARG A 23 4.387 7.151 0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.247 8.967 2.731 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.904 9.481 1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.637 7.555 0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.212 9.080 1.715 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.914 9.022 -0.818 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.904 10.346 -0.237 1.00 0.00 H new ATOM 0 HE ARG A 23 3.860 8.530 -0.656 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.102 9.217 -2.820 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.036 8.724 -4.236 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.884 7.964 -2.447 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.102 8.040 -4.029 1.00 0.00 H new ATOM 357 N GLU A 24 5.454 7.536 3.618 1.00 0.00 N ATOM 358 CA GLU A 24 6.651 7.756 4.425 1.00 0.00 C ATOM 359 C GLU A 24 7.462 6.487 4.544 1.00 0.00 C ATOM 360 O GLU A 24 8.700 6.495 4.527 1.00 0.00 O ATOM 361 CB GLU A 24 6.215 8.280 5.822 1.00 0.00 C ATOM 362 CG GLU A 24 5.189 9.461 5.853 1.00 0.00 C ATOM 363 CD GLU A 24 4.288 9.610 7.082 1.00 0.00 C ATOM 364 OE1 GLU A 24 4.035 8.681 7.838 1.00 0.00 O ATOM 365 OE2 GLU A 24 3.797 10.868 7.253 1.00 0.00 O ATOM 0 H GLU A 24 4.599 7.418 4.161 1.00 0.00 H new ATOM 0 HA GLU A 24 7.289 8.497 3.943 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.787 7.446 6.378 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.110 8.595 6.359 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.748 10.390 5.736 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.545 9.365 4.979 1.00 0.00 H new ATOM 372 N LEU A 25 6.773 5.371 4.694 1.00 0.00 N ATOM 373 CA LEU A 25 7.408 4.055 4.668 1.00 0.00 C ATOM 374 C LEU A 25 8.131 3.813 3.363 1.00 0.00 C ATOM 375 O LEU A 25 9.102 3.041 3.297 1.00 0.00 O ATOM 376 CB LEU A 25 6.356 2.940 4.936 1.00 0.00 C ATOM 377 CG LEU A 25 6.464 1.607 4.146 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.115 0.424 5.059 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.565 1.582 2.899 1.00 0.00 C ATOM 0 H LEU A 25 5.763 5.345 4.837 1.00 0.00 H new ATOM 0 HA LEU A 25 8.154 4.027 5.462 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.394 2.699 5.998 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.370 3.362 4.740 1.00 0.00 H new ATOM 0 HG LEU A 25 7.496 1.524 3.804 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.194 -0.506 4.496 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.807 0.398 5.901 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.096 0.539 5.430 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.681 0.627 2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.525 1.709 3.198 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.851 2.392 2.228 1.00 0.00 H new ATOM 391 N ILE A 26 7.695 4.468 2.304 1.00 0.00 N ATOM 392 CA ILE A 26 8.330 4.341 0.995 1.00 0.00 C ATOM 393 C ILE A 26 9.710 4.955 0.996 1.00 0.00 C ATOM 394 O ILE A 26 10.613 4.532 0.261 1.00 0.00 O ATOM 395 CB ILE A 26 7.418 4.948 -0.148 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.423 3.933 -0.798 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.245 5.615 -1.291 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.120 4.536 -1.361 1.00 0.00 C ATOM 0 H ILE A 26 6.895 5.101 2.320 1.00 0.00 H new ATOM 0 HA ILE A 26 8.448 3.278 0.783 1.00 0.00 H new ATOM 0 HB ILE A 26 6.834 5.701 0.382 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.939 3.414 -1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.161 3.182 -0.053 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.567 6.013 -2.046 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.846 6.426 -0.880 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.900 4.873 -1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.506 3.742 -1.787 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.571 5.029 -0.559 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.361 5.264 -2.136 1.00 0.00 H new ATOM 410 N SER A 27 9.893 5.984 1.802 1.00 0.00 N ATOM 411 CA SER A 27 11.214 6.569 2.018 1.00 0.00 C ATOM 412 C SER A 27 12.167 5.550 2.598 1.00 0.00 C ATOM 413 O SER A 27 13.362 5.514 2.276 1.00 0.00 O ATOM 414 CB SER A 27 11.120 7.832 2.909 1.00 0.00 C ATOM 415 OG SER A 27 12.211 7.947 3.829 1.00 0.00 O ATOM 0 H SER A 27 9.143 6.438 2.323 1.00 0.00 H new ATOM 0 HA SER A 27 11.612 6.878 1.051 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.092 8.717 2.274 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.183 7.809 3.465 1.00 0.00 H new ATOM 0 HG SER A 27 12.103 8.761 4.364 1.00 0.00 H new ATOM 421 N ARG A 28 11.645 4.685 3.448 1.00 0.00 N ATOM 422 CA ARG A 28 12.415 3.573 4.002 1.00 0.00 C ATOM 423 C ARG A 28 12.646 2.483 2.982 1.00 0.00 C ATOM 424 O ARG A 28 13.649 1.752 3.032 1.00 0.00 O ATOM 425 CB ARG A 28 11.668 3.024 5.250 1.00 0.00 C ATOM 426 CG ARG A 28 12.122 1.616 5.718 1.00 0.00 C ATOM 427 CD ARG A 28 11.080 0.929 6.611 1.00 0.00 C ATOM 428 NE ARG A 28 11.379 1.271 8.025 1.00 0.00 N ATOM 429 CZ ARG A 28 12.199 0.600 8.823 1.00 0.00 C ATOM 430 NH1 ARG A 28 12.857 -0.464 8.470 1.00 0.00 N ATOM 431 NH2 ARG A 28 12.348 1.037 10.023 1.00 0.00 N ATOM 0 H ARG A 28 10.680 4.728 3.776 1.00 0.00 H new ATOM 0 HA ARG A 28 13.401 3.935 4.292 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.803 3.725 6.073 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.601 2.991 5.031 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.316 0.992 4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.062 1.703 6.263 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.076 1.259 6.345 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.110 -0.151 6.467 1.00 0.00 H new ATOM 0 HE ARG A 28 10.915 2.091 8.415 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.759 -0.834 7.524 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.471 -0.929 9.139 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.845 1.870 10.329 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.969 0.551 10.669 1.00 0.00 H new ATOM 445 N ILE A 29 11.722 2.326 2.054 1.00 0.00 N ATOM 446 CA ILE A 29 11.751 1.212 1.109 1.00 0.00 C ATOM 447 C ILE A 29 12.909 1.358 0.148 1.00 0.00 C ATOM 448 O ILE A 29 13.520 0.378 -0.299 1.00 0.00 O ATOM 449 CB ILE A 29 10.372 1.060 0.347 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.311 0.185 1.088 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.539 0.497 -1.099 1.00 0.00 C ATOM 452 CD1 ILE A 29 8.032 0.919 1.541 1.00 0.00 C ATOM 0 H ILE A 29 10.932 2.959 1.929 1.00 0.00 H new ATOM 0 HA ILE A 29 11.902 0.293 1.675 1.00 0.00 H new ATOM 0 HB ILE A 29 10.001 2.084 0.311 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.023 -0.636 0.432 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.782 -0.259 1.965 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.561 0.414 -1.573 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.168 1.170 -1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.005 -0.487 -1.055 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.368 0.216 2.043 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.298 1.722 2.229 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.526 1.339 0.672 1.00 0.00 H new ATOM 464 N LYS A 30 13.243 2.597 -0.168 1.00 0.00 N ATOM 465 CA LYS A 30 14.430 2.903 -0.961 1.00 0.00 C ATOM 466 C LYS A 30 15.649 2.205 -0.406 1.00 0.00 C ATOM 467 O LYS A 30 16.509 1.706 -1.144 1.00 0.00 O ATOM 468 CB LYS A 30 14.642 4.442 -1.001 1.00 0.00 C ATOM 469 CG LYS A 30 15.955 4.900 -0.319 1.00 0.00 C ATOM 470 CD LYS A 30 15.771 5.909 0.818 1.00 0.00 C ATOM 471 CE LYS A 30 16.741 7.081 0.617 1.00 0.00 C ATOM 472 NZ LYS A 30 16.891 7.817 1.885 1.00 0.00 N ATOM 0 H LYS A 30 12.706 3.417 0.114 1.00 0.00 H new ATOM 0 HA LYS A 30 14.280 2.537 -1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.646 4.774 -2.039 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.798 4.930 -0.513 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.469 4.023 0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.606 5.340 -1.075 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.743 6.271 0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 30 15.956 5.429 1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 30 17.710 6.712 0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 30 16.367 7.747 -0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 17.548 8.612 1.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.965 8.181 2.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 17.266 7.178 2.615 1.00 0.00 H new ATOM 486 N GLN A 31 15.759 2.185 0.908 1.00 0.00 N ATOM 487 CA GLN A 31 16.880 1.541 1.591 1.00 0.00 C ATOM 488 C GLN A 31 16.570 0.102 1.932 1.00 0.00 C ATOM 489 O GLN A 31 16.863 -0.380 3.037 1.00 0.00 O ATOM 490 CB GLN A 31 17.206 2.348 2.868 1.00 0.00 C ATOM 491 CG GLN A 31 18.724 2.570 3.178 1.00 0.00 C ATOM 492 CD GLN A 31 19.158 2.858 4.620 1.00 0.00 C ATOM 493 OE1 GLN A 31 20.085 2.252 5.133 1.00 0.00 O ATOM 494 NE2 GLN A 31 18.514 3.749 5.331 1.00 0.00 N ATOM 0 H GLN A 31 15.079 2.612 1.537 1.00 0.00 H new ATOM 0 HA GLN A 31 17.744 1.529 0.927 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.727 3.324 2.788 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.754 1.839 3.719 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.260 1.681 2.845 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.067 3.400 2.560 1.00 0.00 H new ATOM 0 HE21 GLN A 31 17.737 4.265 4.919 1.00 0.00 H new ATOM 0 HE22 GLN A 31 18.790 3.927 6.297 1.00 0.00 H new ATOM 503 N SER A 32 15.997 -0.621 0.988 1.00 0.00 N ATOM 504 CA SER A 32 15.648 -2.024 1.192 1.00 0.00 C ATOM 505 C SER A 32 15.052 -2.626 -0.059 1.00 0.00 C ATOM 506 O SER A 32 14.013 -3.299 -0.030 1.00 0.00 O ATOM 507 CB SER A 32 14.699 -2.186 2.407 1.00 0.00 C ATOM 508 OG SER A 32 15.019 -3.324 3.215 1.00 0.00 O ATOM 0 H SER A 32 15.760 -0.261 0.064 1.00 0.00 H new ATOM 0 HA SER A 32 16.565 -2.571 1.412 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.745 -1.286 3.021 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.673 -2.276 2.051 1.00 0.00 H new ATOM 0 HG SER A 32 14.392 -3.378 3.966 1.00 0.00 H new ATOM 514 N GLU A 33 15.717 -2.413 -1.179 1.00 0.00 N ATOM 515 CA GLU A 33 15.182 -2.800 -2.483 1.00 0.00 C ATOM 516 C GLU A 33 16.099 -3.763 -3.201 1.00 0.00 C ATOM 517 O GLU A 33 16.144 -3.812 -4.440 1.00 0.00 O ATOM 518 CB GLU A 33 14.966 -1.505 -3.318 1.00 0.00 C ATOM 519 CG GLU A 33 13.489 -1.086 -3.621 1.00 0.00 C ATOM 520 CD GLU A 33 13.229 -0.118 -4.778 1.00 0.00 C ATOM 521 OE1 GLU A 33 13.161 -0.479 -5.946 1.00 0.00 O ATOM 522 OE2 GLU A 33 13.078 1.177 -4.386 1.00 0.00 O ATOM 0 H GLU A 33 16.636 -1.971 -1.218 1.00 0.00 H new ATOM 0 HA GLU A 33 14.235 -3.322 -2.347 1.00 0.00 H new ATOM 0 HB2 GLU A 33 15.450 -0.681 -2.794 1.00 0.00 H new ATOM 0 HB3 GLU A 33 15.484 -1.626 -4.269 1.00 0.00 H new ATOM 0 HG2 GLU A 33 12.919 -1.995 -3.814 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.078 -0.639 -2.716 1.00 0.00 H new ATOM 529 N LEU A 34 16.829 -4.563 -2.448 1.00 0.00 N ATOM 530 CA LEU A 34 17.655 -5.627 -3.013 1.00 0.00 C ATOM 531 C LEU A 34 17.495 -6.907 -2.221 1.00 0.00 C ATOM 532 O LEU A 34 16.771 -7.838 -2.596 1.00 0.00 O ATOM 533 CB LEU A 34 19.145 -5.177 -3.087 1.00 0.00 C ATOM 534 CG LEU A 34 19.734 -4.365 -1.902 1.00 0.00 C ATOM 535 CD1 LEU A 34 21.002 -5.049 -1.372 1.00 0.00 C ATOM 536 CD2 LEU A 34 20.050 -2.911 -2.280 1.00 0.00 C ATOM 0 H LEU A 34 16.870 -4.499 -1.431 1.00 0.00 H new ATOM 0 HA LEU A 34 17.319 -5.829 -4.030 1.00 0.00 H new ATOM 0 HB2 LEU A 34 19.755 -6.071 -3.212 1.00 0.00 H new ATOM 0 HB3 LEU A 34 19.266 -4.580 -3.991 1.00 0.00 H new ATOM 0 HG LEU A 34 18.970 -4.340 -1.125 1.00 0.00 H new ATOM 0 HD11 LEU A 34 21.407 -4.471 -0.541 1.00 0.00 H new ATOM 0 HD12 LEU A 34 20.757 -6.054 -1.030 1.00 0.00 H new ATOM 0 HD13 LEU A 34 21.744 -5.108 -2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 34 20.459 -2.391 -1.414 1.00 0.00 H new ATOM 0 HD22 LEU A 34 20.779 -2.896 -3.090 1.00 0.00 H new ATOM 0 HD23 LEU A 34 19.137 -2.413 -2.605 1.00 0.00 H new ATOM 548 N SER A 35 18.207 -6.993 -1.117 1.00 0.00 N ATOM 549 CA SER A 35 18.098 -8.045 -0.104 1.00 0.00 C ATOM 550 C SER A 35 19.134 -9.124 -0.317 1.00 0.00 C ATOM 551 O SER A 35 19.011 -10.246 0.203 1.00 0.00 O ATOM 552 CB SER A 35 16.670 -8.639 -0.020 1.00 0.00 C ATOM 553 OG SER A 35 16.329 -9.087 1.297 1.00 0.00 O ATOM 0 H SER A 35 18.917 -6.299 -0.881 1.00 0.00 H new ATOM 0 HA SER A 35 18.298 -7.576 0.859 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.950 -7.886 -0.340 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.588 -9.475 -0.715 1.00 0.00 H new ATOM 0 HG SER A 35 15.419 -9.450 1.293 1.00 0.00 H new ATOM 559 N ALA A 36 20.152 -8.841 -1.106 1.00 0.00 N ATOM 560 CA ALA A 36 21.331 -9.692 -1.273 1.00 0.00 C ATOM 561 C ALA A 36 21.132 -10.750 -2.334 1.00 0.00 C ATOM 562 O ALA A 36 22.105 -11.290 -2.894 1.00 0.00 O ATOM 563 CB ALA A 36 21.694 -10.294 0.097 1.00 0.00 C ATOM 0 H ALA A 36 20.190 -7.990 -1.668 1.00 0.00 H new ATOM 0 HA ALA A 36 22.164 -9.087 -1.631 1.00 0.00 H new ATOM 0 HB1 ALA A 36 22.571 -10.932 -0.007 1.00 0.00 H new ATOM 0 HB2 ALA A 36 21.911 -9.491 0.801 1.00 0.00 H new ATOM 0 HB3 ALA A 36 20.857 -10.886 0.468 1.00 0.00 H new ATOM 569 N LYS A 37 19.894 -11.060 -2.662 1.00 0.00 N ATOM 570 CA LYS A 37 19.577 -11.943 -3.783 1.00 0.00 C ATOM 571 C LYS A 37 19.112 -11.172 -4.996 1.00 0.00 C ATOM 572 O LYS A 37 19.010 -11.727 -6.106 1.00 0.00 O ATOM 573 CB LYS A 37 18.498 -12.970 -3.335 1.00 0.00 C ATOM 574 CG LYS A 37 19.036 -14.419 -3.233 1.00 0.00 C ATOM 575 CD LYS A 37 18.405 -15.412 -4.213 1.00 0.00 C ATOM 576 CE LYS A 37 17.020 -15.823 -3.695 1.00 0.00 C ATOM 577 NZ LYS A 37 16.252 -16.443 -4.789 1.00 0.00 N ATOM 0 H LYS A 37 19.075 -10.711 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 37 20.486 -12.469 -4.075 1.00 0.00 H new ATOM 0 HB2 LYS A 37 18.100 -12.669 -2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 37 17.669 -12.947 -4.042 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.113 -14.403 -3.398 1.00 0.00 H new ATOM 0 HG3 LYS A 37 18.874 -14.780 -2.218 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.317 -14.960 -5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 37 19.042 -16.290 -4.320 1.00 0.00 H new ATOM 0 HE2 LYS A 37 17.123 -16.523 -2.866 1.00 0.00 H new ATOM 0 HE3 LYS A 37 16.489 -14.951 -3.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.313 -16.722 -4.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 16.143 -15.761 -5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 16.757 -17.284 -5.134 1.00 0.00 H new ATOM 591 N MET A 38 18.792 -9.904 -4.826 1.00 0.00 N ATOM 592 CA MET A 38 18.490 -9.028 -5.958 1.00 0.00 C ATOM 593 C MET A 38 19.556 -9.156 -7.022 1.00 0.00 C ATOM 594 O MET A 38 19.267 -9.374 -8.240 1.00 0.00 O ATOM 595 CB MET A 38 18.327 -7.561 -5.461 1.00 0.00 C ATOM 596 CG MET A 38 19.182 -6.470 -6.148 1.00 0.00 C ATOM 597 SD MET A 38 18.151 -5.037 -6.516 1.00 0.00 S ATOM 598 CE MET A 38 17.398 -5.639 -8.034 1.00 0.00 C ATOM 599 OXT MET A 38 20.756 -9.033 -6.625 1.00 0.00 O ATOM 0 H MET A 38 18.732 -9.450 -3.915 1.00 0.00 H new ATOM 0 HA MET A 38 17.547 -9.330 -6.413 1.00 0.00 H new ATOM 0 HB2 MET A 38 17.278 -7.284 -5.571 1.00 0.00 H new ATOM 0 HB3 MET A 38 18.552 -7.541 -4.395 1.00 0.00 H new ATOM 0 HG2 MET A 38 20.008 -6.179 -5.500 1.00 0.00 H new ATOM 0 HG3 MET A 38 19.620 -6.861 -7.066 1.00 0.00 H new ATOM 0 HE1 MET A 38 16.715 -4.885 -8.425 1.00 0.00 H new ATOM 0 HE2 MET A 38 18.176 -5.842 -8.770 1.00 0.00 H new ATOM 0 HE3 MET A 38 16.846 -6.556 -7.828 1.00 0.00 H new TER 609 MET A 38