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 Single : A 1 THR N :NH3+ 143:sc= 0.347 (180deg=0.011) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 93:sc= 0.551 USER MOD Single : A 10 LYS NZ :NH3+ -147:sc= 0.597 (180deg=0.219) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0494 K(o=-0.049,f=-0.58) USER MOD Single : A 17 THR OG1 : rot 180:sc=-0.00889 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.358 X(o=-0.36,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 -22.404 -11.840 -7.504 1.00 0.00 N ATOM 2 CA THR A 1 -21.965 -10.796 -6.583 1.00 0.00 C ATOM 3 C THR A 1 -23.144 -10.023 -6.041 1.00 0.00 C ATOM 4 O THR A 1 -24.192 -9.943 -6.655 1.00 0.00 O ATOM 5 CB THR A 1 -20.952 -9.832 -7.289 1.00 0.00 C ATOM 6 OG1 THR A 1 -20.252 -10.514 -8.322 1.00 0.00 O ATOM 7 CG2 THR A 1 -19.839 -9.236 -6.399 1.00 0.00 C ATOM 0 H1 THR A 1 -21.722 -11.924 -8.285 1.00 0.00 H new ATOM 0 H2 THR A 1 -22.464 -12.747 -6.998 1.00 0.00 H new ATOM 0 H3 THR A 1 -23.339 -11.595 -7.886 1.00 0.00 H new ATOM 0 HA THR A 1 -21.460 -11.274 -5.744 1.00 0.00 H new ATOM 0 HB THR A 1 -21.598 -9.023 -7.632 1.00 0.00 H new ATOM 0 HG1 THR A 1 -19.625 -9.898 -8.754 1.00 0.00 H new ATOM 0 HG21 THR A 1 -19.202 -8.586 -6.999 1.00 0.00 H new ATOM 0 HG22 THR A 1 -20.289 -8.658 -5.592 1.00 0.00 H new ATOM 0 HG23 THR A 1 -19.240 -10.043 -5.977 1.00 0.00 H new ATOM 17 N PRO A 2 -22.973 -9.440 -4.870 1.00 0.00 N ATOM 18 CA PRO A 2 -23.966 -8.514 -4.167 1.00 0.00 C ATOM 19 C PRO A 2 -24.401 -7.318 -4.986 1.00 0.00 C ATOM 20 O PRO A 2 -24.303 -7.304 -6.220 1.00 0.00 O ATOM 21 CB PRO A 2 -23.272 -7.998 -2.911 1.00 0.00 C ATOM 22 CG PRO A 2 -22.282 -9.133 -2.602 1.00 0.00 C ATOM 23 CD PRO A 2 -21.787 -9.559 -3.989 1.00 0.00 C ATOM 0 HA PRO A 2 -24.869 -9.092 -3.971 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -22.764 -7.050 -3.086 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -23.975 -7.836 -2.094 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -21.462 -8.791 -1.970 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -22.766 -9.957 -2.077 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -20.974 -8.919 -4.332 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -21.405 -10.580 -3.976 1.00 0.00 H new ATOM 31 N ASP A 3 -24.869 -6.285 -4.311 1.00 0.00 N ATOM 32 CA ASP A 3 -25.165 -5.010 -4.960 1.00 0.00 C ATOM 33 C ASP A 3 -23.921 -4.432 -5.595 1.00 0.00 C ATOM 34 O ASP A 3 -23.137 -3.710 -4.965 1.00 0.00 O ATOM 35 CB ASP A 3 -25.812 -4.027 -3.950 1.00 0.00 C ATOM 36 CG ASP A 3 -25.633 -2.528 -4.236 1.00 0.00 C ATOM 37 OD1 ASP A 3 -25.943 -2.011 -5.300 1.00 0.00 O ATOM 38 OD2 ASP A 3 -25.088 -1.849 -3.183 1.00 0.00 O ATOM 0 H ASP A 3 -25.055 -6.299 -3.308 1.00 0.00 H new ATOM 0 HA ASP A 3 -25.886 -5.180 -5.760 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -26.880 -4.240 -3.904 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -25.403 -4.236 -2.962 1.00 0.00 H new ATOM 43 N VAL A 4 -23.706 -4.764 -6.854 1.00 0.00 N ATOM 44 CA VAL A 4 -22.467 -4.423 -7.551 1.00 0.00 C ATOM 45 C VAL A 4 -22.326 -2.936 -7.778 1.00 0.00 C ATOM 46 O VAL A 4 -21.228 -2.433 -8.080 1.00 0.00 O ATOM 47 CB VAL A 4 -22.402 -5.209 -8.924 1.00 0.00 C ATOM 48 CG1 VAL A 4 -21.496 -4.601 -10.030 1.00 0.00 C ATOM 49 CG2 VAL A 4 -21.940 -6.680 -8.782 1.00 0.00 C ATOM 0 H VAL A 4 -24.378 -5.276 -7.426 1.00 0.00 H new ATOM 0 HA VAL A 4 -21.632 -4.721 -6.918 1.00 0.00 H new ATOM 0 HB VAL A 4 -23.445 -5.132 -9.230 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -21.536 -5.230 -10.920 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -21.847 -3.599 -10.278 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -20.469 -4.547 -9.670 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -21.921 -7.152 -9.764 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -20.941 -6.707 -8.347 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -22.632 -7.218 -8.135 1.00 0.00 H new ATOM 59 N SER A 5 -23.414 -2.198 -7.670 1.00 0.00 N ATOM 60 CA SER A 5 -23.378 -0.740 -7.771 1.00 0.00 C ATOM 61 C SER A 5 -22.596 -0.134 -6.630 1.00 0.00 C ATOM 62 O SER A 5 -21.719 0.720 -6.822 1.00 0.00 O ATOM 63 CB SER A 5 -24.811 -0.155 -7.850 1.00 0.00 C ATOM 64 OG SER A 5 -25.271 0.010 -9.196 1.00 0.00 O ATOM 0 H SER A 5 -24.345 -2.583 -7.511 1.00 0.00 H new ATOM 0 HA SER A 5 -22.863 -0.479 -8.695 1.00 0.00 H new ATOM 0 HB2 SER A 5 -25.496 -0.812 -7.315 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.833 0.810 -7.343 1.00 0.00 H new ATOM 0 HG SER A 5 -26.179 0.380 -9.189 1.00 0.00 H new ATOM 70 N SER A 6 -22.917 -0.544 -5.417 1.00 0.00 N ATOM 71 CA SER A 6 -22.232 -0.049 -4.226 1.00 0.00 C ATOM 72 C SER A 6 -21.317 -1.102 -3.646 1.00 0.00 C ATOM 73 O SER A 6 -21.122 -1.190 -2.424 1.00 0.00 O ATOM 74 CB SER A 6 -23.252 0.458 -3.175 1.00 0.00 C ATOM 75 OG SER A 6 -24.507 0.833 -3.753 1.00 0.00 O ATOM 0 H SER A 6 -23.653 -1.224 -5.225 1.00 0.00 H new ATOM 0 HA SER A 6 -21.610 0.796 -4.520 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.418 -0.322 -2.432 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.829 1.314 -2.649 1.00 0.00 H new ATOM 0 HG SER A 6 -25.121 0.070 -3.725 1.00 0.00 H new ATOM 81 N ALA A 7 -20.724 -1.906 -4.509 1.00 0.00 N ATOM 82 CA ALA A 7 -19.792 -2.948 -4.074 1.00 0.00 C ATOM 83 C ALA A 7 -18.364 -2.451 -4.011 1.00 0.00 C ATOM 84 O ALA A 7 -17.510 -3.014 -3.314 1.00 0.00 O ATOM 85 CB ALA A 7 -19.960 -4.142 -5.029 1.00 0.00 C ATOM 0 H ALA A 7 -20.867 -1.863 -5.518 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.022 -3.255 -3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -19.279 -4.941 -4.736 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -20.987 -4.504 -4.981 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -19.733 -3.828 -6.048 1.00 0.00 H new ATOM 91 N LEU A 8 -18.074 -1.405 -4.761 1.00 0.00 N ATOM 92 CA LEU A 8 -16.793 -0.712 -4.666 1.00 0.00 C ATOM 93 C LEU A 8 -16.717 0.094 -3.387 1.00 0.00 C ATOM 94 O LEU A 8 -15.645 0.304 -2.805 1.00 0.00 O ATOM 95 CB LEU A 8 -16.569 0.192 -5.911 1.00 0.00 C ATOM 96 CG LEU A 8 -15.134 0.300 -6.494 1.00 0.00 C ATOM 97 CD1 LEU A 8 -14.838 1.750 -6.902 1.00 0.00 C ATOM 98 CD2 LEU A 8 -14.056 -0.194 -5.514 1.00 0.00 C ATOM 0 H LEU A 8 -18.712 -1.009 -5.451 1.00 0.00 H new ATOM 0 HA LEU A 8 -15.997 -1.456 -4.642 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -17.224 -0.167 -6.705 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -16.900 1.198 -5.655 1.00 0.00 H new ATOM 0 HG LEU A 8 -15.098 -0.349 -7.369 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -13.829 1.815 -7.310 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -15.556 2.069 -7.658 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -14.919 2.397 -6.029 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -13.073 -0.095 -5.974 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -14.092 0.403 -4.603 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -14.239 -1.240 -5.269 1.00 0.00 H new ATOM 110 N ASP A 9 -17.859 0.583 -2.939 1.00 0.00 N ATOM 111 CA ASP A 9 -17.952 1.387 -1.723 1.00 0.00 C ATOM 112 C ASP A 9 -17.284 0.718 -0.542 1.00 0.00 C ATOM 113 O ASP A 9 -16.604 1.369 0.265 1.00 0.00 O ATOM 114 CB ASP A 9 -19.438 1.716 -1.412 1.00 0.00 C ATOM 115 CG ASP A 9 -19.724 2.419 -0.078 1.00 0.00 C ATOM 116 OD1 ASP A 9 -19.411 3.749 -0.101 1.00 0.00 O ATOM 117 OD2 ASP A 9 -20.164 1.835 0.902 1.00 0.00 O ATOM 0 H ASP A 9 -18.754 0.436 -3.406 1.00 0.00 H new ATOM 0 HA ASP A 9 -17.414 2.318 -1.900 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -19.823 2.343 -2.216 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -20.004 0.785 -1.434 1.00 0.00 H new ATOM 122 N LYS A 10 -17.494 -0.581 -0.405 1.00 0.00 N ATOM 123 CA LYS A 10 -17.056 -1.301 0.791 1.00 0.00 C ATOM 124 C LYS A 10 -15.589 -1.058 1.061 1.00 0.00 C ATOM 125 O LYS A 10 -15.146 -0.972 2.216 1.00 0.00 O ATOM 126 CB LYS A 10 -17.341 -2.824 0.653 1.00 0.00 C ATOM 127 CG LYS A 10 -16.335 -3.560 -0.266 1.00 0.00 C ATOM 128 CD LYS A 10 -16.509 -5.081 -0.320 1.00 0.00 C ATOM 129 CE LYS A 10 -16.260 -5.571 -1.752 1.00 0.00 C ATOM 130 NZ LYS A 10 -17.552 -5.782 -2.429 1.00 0.00 N ATOM 0 H LYS A 10 -17.963 -1.161 -1.101 1.00 0.00 H new ATOM 0 HA LYS A 10 -17.625 -0.921 1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -17.319 -3.281 1.642 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -18.348 -2.963 0.261 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -16.428 -3.162 -1.276 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.324 -3.336 0.073 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.813 -5.562 0.367 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.514 -5.355 0.000 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.665 -4.840 -2.300 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.689 -6.499 -1.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.468 -6.574 -3.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.283 -6.001 -1.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -17.818 -4.920 -2.946 1.00 0.00 H new ATOM 144 N LEU A 11 -14.812 -0.930 0.002 1.00 0.00 N ATOM 145 CA LEU A 11 -13.410 -0.531 0.123 1.00 0.00 C ATOM 146 C LEU A 11 -13.305 0.964 0.340 1.00 0.00 C ATOM 147 O LEU A 11 -13.503 1.452 1.468 1.00 0.00 O ATOM 148 CB LEU A 11 -12.607 -1.025 -1.115 1.00 0.00 C ATOM 149 CG LEU A 11 -12.424 -2.558 -1.289 1.00 0.00 C ATOM 150 CD1 LEU A 11 -11.661 -2.854 -2.588 1.00 0.00 C ATOM 151 CD2 LEU A 11 -11.698 -3.212 -0.102 1.00 0.00 C ATOM 0 H LEU A 11 -15.122 -1.095 -0.956 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.965 -1.004 0.999 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.099 -0.642 -2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.617 -0.571 -1.076 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.423 -2.991 -1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.538 -3.931 -2.700 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.222 -2.462 -3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.681 -2.379 -2.550 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.600 -4.283 -0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.708 -2.770 0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -12.271 -3.048 0.810 1.00 0.00 H new ATOM 163 N LYS A 12 -13.039 1.723 -0.704 1.00 0.00 N ATOM 164 CA LYS A 12 -12.832 3.167 -0.603 1.00 0.00 C ATOM 165 C LYS A 12 -11.689 3.506 0.328 1.00 0.00 C ATOM 166 O LYS A 12 -10.546 3.720 -0.112 1.00 0.00 O ATOM 167 CB LYS A 12 -14.160 3.843 -0.154 1.00 0.00 C ATOM 168 CG LYS A 12 -14.065 5.388 -0.080 1.00 0.00 C ATOM 169 CD LYS A 12 -14.385 6.117 -1.388 1.00 0.00 C ATOM 170 CE LYS A 12 -14.078 7.612 -1.222 1.00 0.00 C ATOM 171 NZ LYS A 12 -14.911 8.390 -2.157 1.00 0.00 N ATOM 0 H LYS A 12 -12.958 1.361 -1.654 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.551 3.553 -1.583 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.953 3.567 -0.849 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -14.444 3.456 0.824 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.747 5.743 0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.058 5.661 0.234 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.794 5.701 -2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -15.434 5.976 -1.650 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.276 7.923 -0.196 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.022 7.801 -1.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.704 9.403 -2.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.701 8.099 -3.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.916 8.217 -1.953 1.00 0.00 H new ATOM 185 N GLU A 13 -11.962 3.608 1.614 1.00 0.00 N ATOM 186 CA GLU A 13 -10.939 3.764 2.646 1.00 0.00 C ATOM 187 C GLU A 13 -9.693 2.948 2.369 1.00 0.00 C ATOM 188 O GLU A 13 -8.635 3.494 2.031 1.00 0.00 O ATOM 189 CB GLU A 13 -11.567 3.357 4.012 1.00 0.00 C ATOM 190 CG GLU A 13 -10.578 2.979 5.164 1.00 0.00 C ATOM 191 CD GLU A 13 -9.623 4.057 5.685 1.00 0.00 C ATOM 192 OE1 GLU A 13 -9.975 5.322 5.323 1.00 0.00 O ATOM 193 OE2 GLU A 13 -8.636 3.801 6.361 1.00 0.00 O ATOM 0 H GLU A 13 -12.913 3.585 1.983 1.00 0.00 H new ATOM 0 HA GLU A 13 -10.617 4.805 2.660 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.190 4.182 4.358 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -12.228 2.508 3.841 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.170 2.624 6.007 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -9.975 2.138 4.822 1.00 0.00 H new ATOM 200 N PHE A 14 -9.779 1.645 2.563 1.00 0.00 N ATOM 201 CA PHE A 14 -8.652 0.722 2.399 1.00 0.00 C ATOM 202 C PHE A 14 -7.719 1.075 1.259 1.00 0.00 C ATOM 203 O PHE A 14 -6.503 0.784 1.336 1.00 0.00 O ATOM 204 CB PHE A 14 -9.145 -0.749 2.173 1.00 0.00 C ATOM 205 CG PHE A 14 -8.456 -1.541 1.047 1.00 0.00 C ATOM 206 CD1 PHE A 14 -7.151 -2.013 1.225 1.00 0.00 C ATOM 207 CD2 PHE A 14 -9.145 -1.850 -0.128 1.00 0.00 C ATOM 208 CE1 PHE A 14 -6.559 -2.820 0.259 1.00 0.00 C ATOM 209 CE2 PHE A 14 -8.551 -2.656 -1.095 1.00 0.00 C ATOM 210 CZ PHE A 14 -7.263 -3.152 -0.896 1.00 0.00 C ATOM 0 H PHE A 14 -10.644 1.183 2.844 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.096 0.812 3.332 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.015 -1.299 3.105 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -10.215 -0.722 1.965 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.601 -1.750 2.116 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.141 -1.463 -0.287 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.554 -3.189 0.404 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.088 -2.897 -2.000 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.811 -3.794 -1.638 1.00 0.00 H new ATOM 220 N GLY A 15 -8.209 1.662 0.187 1.00 0.00 N ATOM 221 CA GLY A 15 -7.367 2.071 -0.935 1.00 0.00 C ATOM 222 C GLY A 15 -6.506 3.258 -0.566 1.00 0.00 C ATOM 223 O GLY A 15 -5.282 3.268 -0.754 1.00 0.00 O ATOM 0 H GLY A 15 -9.199 1.872 0.062 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.733 1.239 -1.240 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.993 2.324 -1.790 1.00 0.00 H new ATOM 227 N ASN A 16 -7.139 4.299 -0.058 1.00 0.00 N ATOM 228 CA ASN A 16 -6.442 5.472 0.466 1.00 0.00 C ATOM 229 C ASN A 16 -5.318 5.095 1.404 1.00 0.00 C ATOM 230 O ASN A 16 -4.272 5.757 1.469 1.00 0.00 O ATOM 231 CB ASN A 16 -7.468 6.390 1.198 1.00 0.00 C ATOM 232 CG ASN A 16 -6.906 7.487 2.108 1.00 0.00 C ATOM 233 OD1 ASN A 16 -5.822 8.015 1.906 1.00 0.00 O ATOM 234 ND2 ASN A 16 -7.612 7.870 3.138 1.00 0.00 N ATOM 0 H ASN A 16 -8.155 4.361 0.006 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.993 6.003 -0.373 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.093 6.866 0.443 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.120 5.755 1.798 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.257 8.598 3.758 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.519 7.441 3.323 1.00 0.00 H new ATOM 241 N THR A 17 -5.522 4.041 2.171 1.00 0.00 N ATOM 242 CA THR A 17 -4.611 3.664 3.250 1.00 0.00 C ATOM 243 C THR A 17 -3.292 3.147 2.726 1.00 0.00 C ATOM 244 O THR A 17 -2.255 3.211 3.403 1.00 0.00 O ATOM 245 CB THR A 17 -5.284 2.597 4.179 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.446 3.135 4.798 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.427 2.076 5.353 1.00 0.00 C ATOM 0 H THR A 17 -6.323 3.418 2.068 1.00 0.00 H new ATOM 0 HA THR A 17 -4.400 4.563 3.828 1.00 0.00 H new ATOM 0 HB THR A 17 -5.475 1.773 3.491 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.855 2.455 5.373 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.998 1.344 5.924 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.523 1.607 4.964 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.154 2.908 6.001 1.00 0.00 H new ATOM 255 N LEU A 18 -3.306 2.592 1.529 1.00 0.00 N ATOM 256 CA LEU A 18 -2.076 2.196 0.847 1.00 0.00 C ATOM 257 C LEU A 18 -1.420 3.358 0.137 1.00 0.00 C ATOM 258 O LEU A 18 -0.223 3.313 -0.199 1.00 0.00 O ATOM 259 CB LEU A 18 -2.359 1.031 -0.145 1.00 0.00 C ATOM 260 CG LEU A 18 -2.638 1.368 -1.634 1.00 0.00 C ATOM 261 CD1 LEU A 18 -1.564 0.733 -2.529 1.00 0.00 C ATOM 262 CD2 LEU A 18 -4.032 0.908 -2.095 1.00 0.00 C ATOM 0 H LEU A 18 -4.158 2.402 1.001 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.376 1.850 1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.504 0.356 -0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.217 0.476 0.234 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.607 2.454 -1.724 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.769 0.976 -3.572 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.584 1.121 -2.252 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.576 -0.349 -2.399 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.173 1.169 -3.144 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.117 -0.172 -1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.795 1.400 -1.493 1.00 0.00 H new ATOM 274 N GLU A 19 -2.174 4.406 -0.132 1.00 0.00 N ATOM 275 CA GLU A 19 -1.618 5.632 -0.704 1.00 0.00 C ATOM 276 C GLU A 19 -1.262 6.649 0.357 1.00 0.00 C ATOM 277 O GLU A 19 -1.286 7.867 0.120 1.00 0.00 O ATOM 278 CB GLU A 19 -2.657 6.214 -1.705 1.00 0.00 C ATOM 279 CG GLU A 19 -2.124 7.183 -2.812 1.00 0.00 C ATOM 280 CD GLU A 19 -2.233 6.744 -4.274 1.00 0.00 C ATOM 281 OE1 GLU A 19 -1.372 6.080 -4.836 1.00 0.00 O ATOM 282 OE2 GLU A 19 -3.375 7.161 -4.888 1.00 0.00 O ATOM 0 H GLU A 19 -3.180 4.440 0.035 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.687 5.393 -1.219 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.154 5.379 -2.199 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.418 6.743 -1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.654 8.130 -2.709 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.073 7.382 -2.602 1.00 0.00 H new ATOM 289 N ASP A 20 -0.902 6.179 1.535 1.00 0.00 N ATOM 290 CA ASP A 20 -0.365 7.037 2.591 1.00 0.00 C ATOM 291 C ASP A 20 0.705 6.307 3.372 1.00 0.00 C ATOM 292 O ASP A 20 1.769 6.850 3.697 1.00 0.00 O ATOM 293 CB ASP A 20 -1.506 7.554 3.505 1.00 0.00 C ATOM 294 CG ASP A 20 -1.423 9.022 3.947 1.00 0.00 C ATOM 295 OD1 ASP A 20 -0.846 9.882 3.296 1.00 0.00 O ATOM 296 OD2 ASP A 20 -2.038 9.252 5.146 1.00 0.00 O ATOM 0 H ASP A 20 -0.970 5.195 1.794 1.00 0.00 H new ATOM 0 HA ASP A 20 0.104 7.909 2.136 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.452 7.408 2.984 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.535 6.931 4.399 1.00 0.00 H new ATOM 301 N LYS A 21 0.444 5.045 3.662 1.00 0.00 N ATOM 302 CA LYS A 21 1.442 4.161 4.256 1.00 0.00 C ATOM 303 C LYS A 21 2.603 3.952 3.309 1.00 0.00 C ATOM 304 O LYS A 21 3.776 3.999 3.699 1.00 0.00 O ATOM 305 CB LYS A 21 0.787 2.801 4.622 1.00 0.00 C ATOM 306 CG LYS A 21 -0.238 2.889 5.781 1.00 0.00 C ATOM 307 CD LYS A 21 -1.296 1.778 5.773 1.00 0.00 C ATOM 308 CE LYS A 21 -0.700 0.516 6.411 1.00 0.00 C ATOM 309 NZ LYS A 21 -1.101 -0.668 5.631 1.00 0.00 N ATOM 0 H LYS A 21 -0.459 4.602 3.495 1.00 0.00 H new ATOM 0 HA LYS A 21 1.827 4.626 5.164 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.289 2.400 3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.570 2.094 4.895 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.299 2.856 6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.741 3.855 5.733 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.181 2.097 6.324 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.615 1.569 4.752 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.387 0.591 6.444 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.044 0.419 7.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.696 -1.523 6.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.138 -0.742 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.752 -0.576 4.656 1.00 0.00 H new ATOM 323 N ALA A 22 2.288 3.681 2.056 1.00 0.00 N ATOM 324 CA ALA A 22 3.303 3.346 1.060 1.00 0.00 C ATOM 325 C ALA A 22 4.363 4.419 0.951 1.00 0.00 C ATOM 326 O ALA A 22 5.522 4.147 0.596 1.00 0.00 O ATOM 327 CB ALA A 22 2.578 3.096 -0.274 1.00 0.00 C ATOM 0 H ALA A 22 1.333 3.685 1.697 1.00 0.00 H new ATOM 0 HA ALA A 22 3.842 2.447 1.358 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.308 2.843 -1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.874 2.272 -0.157 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.038 3.996 -0.569 1.00 0.00 H new ATOM 333 N ARG A 23 3.993 5.657 1.218 1.00 0.00 N ATOM 334 CA ARG A 23 4.881 6.796 0.996 1.00 0.00 C ATOM 335 C ARG A 23 6.021 6.805 1.988 1.00 0.00 C ATOM 336 O ARG A 23 7.205 6.806 1.619 1.00 0.00 O ATOM 337 CB ARG A 23 4.044 8.103 1.080 1.00 0.00 C ATOM 338 CG ARG A 23 3.747 8.777 -0.286 1.00 0.00 C ATOM 339 CD ARG A 23 2.271 8.674 -0.696 1.00 0.00 C ATOM 340 NE ARG A 23 1.904 9.921 -1.415 1.00 0.00 N ATOM 341 CZ ARG A 23 1.248 10.950 -0.889 1.00 0.00 C ATOM 342 NH1 ARG A 23 0.839 11.010 0.343 1.00 0.00 N ATOM 343 NH2 ARG A 23 1.004 11.956 -1.656 1.00 0.00 N ATOM 0 H ARG A 23 3.077 5.907 1.592 1.00 0.00 H new ATOM 0 HA ARG A 23 5.331 6.719 0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.097 7.880 1.572 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.572 8.816 1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.032 9.828 -0.236 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.365 8.315 -1.055 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.113 7.805 -1.335 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.640 8.542 0.183 1.00 0.00 H new ATOM 0 HE ARG A 23 2.179 9.993 -2.395 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.017 10.232 0.978 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.340 11.836 0.675 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.312 11.943 -2.628 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.503 12.766 -1.291 1.00 0.00 H new ATOM 357 N GLU A 24 5.691 6.839 3.265 1.00 0.00 N ATOM 358 CA GLU A 24 6.690 6.932 4.326 1.00 0.00 C ATOM 359 C GLU A 24 7.563 5.698 4.355 1.00 0.00 C ATOM 360 O GLU A 24 8.777 5.751 4.590 1.00 0.00 O ATOM 361 CB GLU A 24 5.953 7.130 5.680 1.00 0.00 C ATOM 362 CG GLU A 24 4.826 8.215 5.721 1.00 0.00 C ATOM 363 CD GLU A 24 3.697 8.057 6.742 1.00 0.00 C ATOM 364 OE1 GLU A 24 4.043 8.435 8.004 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.588 7.630 6.449 1.00 0.00 O ATOM 0 H GLU A 24 4.729 6.803 3.601 1.00 0.00 H new ATOM 0 HA GLU A 24 7.346 7.782 4.141 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.515 6.175 5.971 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.696 7.384 6.436 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.301 9.180 5.899 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.373 8.260 4.731 1.00 0.00 H new ATOM 372 N LEU A 25 6.945 4.551 4.140 1.00 0.00 N ATOM 373 CA LEU A 25 7.617 3.259 4.251 1.00 0.00 C ATOM 374 C LEU A 25 8.537 3.015 3.077 1.00 0.00 C ATOM 375 O LEU A 25 9.464 2.194 3.139 1.00 0.00 O ATOM 376 CB LEU A 25 6.571 2.114 4.395 1.00 0.00 C ATOM 377 CG LEU A 25 6.619 0.922 3.398 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.184 -0.370 4.105 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.744 1.154 2.155 1.00 0.00 C ATOM 0 H LEU A 25 5.960 4.484 3.883 1.00 0.00 H new ATOM 0 HA LEU A 25 8.235 3.273 5.149 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.666 1.706 5.401 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.580 2.562 4.325 1.00 0.00 H new ATOM 0 HG LEU A 25 7.650 0.833 3.056 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.220 -1.200 3.400 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.856 -0.572 4.939 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.166 -0.255 4.479 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.815 0.291 1.494 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.707 1.292 2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.089 2.044 1.628 1.00 0.00 H new ATOM 391 N ILE A 26 8.285 3.695 1.974 1.00 0.00 N ATOM 392 CA ILE A 26 9.189 3.681 0.827 1.00 0.00 C ATOM 393 C ILE A 26 10.537 4.256 1.192 1.00 0.00 C ATOM 394 O ILE A 26 11.582 3.860 0.656 1.00 0.00 O ATOM 395 CB ILE A 26 8.551 4.419 -0.420 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.924 3.468 -1.490 1.00 0.00 C ATOM 397 CG2 ILE A 26 9.559 5.366 -1.144 1.00 0.00 C ATOM 398 CD1 ILE A 26 6.693 4.017 -2.239 1.00 0.00 C ATOM 0 H ILE A 26 7.454 4.271 1.843 1.00 0.00 H new ATOM 0 HA ILE A 26 9.346 2.642 0.537 1.00 0.00 H new ATOM 0 HB ILE A 26 7.746 5.001 0.029 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.692 3.222 -2.224 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.641 2.537 -0.999 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.066 5.844 -1.990 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.906 6.129 -0.447 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.411 4.787 -1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.342 3.274 -2.956 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.899 4.235 -1.524 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.966 4.930 -2.767 1.00 0.00 H new ATOM 410 N SER A 27 10.539 5.221 2.093 1.00 0.00 N ATOM 411 CA SER A 27 11.780 5.749 2.654 1.00 0.00 C ATOM 412 C SER A 27 12.450 4.716 3.532 1.00 0.00 C ATOM 413 O SER A 27 13.677 4.555 3.539 1.00 0.00 O ATOM 414 CB SER A 27 11.526 7.071 3.418 1.00 0.00 C ATOM 415 OG SER A 27 12.260 7.156 4.645 1.00 0.00 O ATOM 0 H SER A 27 9.693 5.660 2.457 1.00 0.00 H new ATOM 0 HA SER A 27 12.459 5.976 1.832 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.797 7.912 2.779 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.461 7.163 3.631 1.00 0.00 H new ATOM 0 HG SER A 27 12.064 8.010 5.085 1.00 0.00 H new ATOM 421 N ARG A 28 11.644 3.979 4.273 1.00 0.00 N ATOM 422 CA ARG A 28 12.122 2.837 5.049 1.00 0.00 C ATOM 423 C ARG A 28 12.630 1.717 4.171 1.00 0.00 C ATOM 424 O ARG A 28 13.448 0.883 4.600 1.00 0.00 O ATOM 425 CB ARG A 28 10.966 2.344 5.967 1.00 0.00 C ATOM 426 CG ARG A 28 11.284 1.073 6.800 1.00 0.00 C ATOM 427 CD ARG A 28 10.027 0.254 7.122 1.00 0.00 C ATOM 428 NE ARG A 28 10.405 -0.833 8.061 1.00 0.00 N ATOM 429 CZ ARG A 28 11.210 -1.848 7.779 1.00 0.00 C ATOM 430 NH1 ARG A 28 11.787 -2.029 6.628 1.00 0.00 N ATOM 431 NH2 ARG A 28 11.429 -2.708 8.710 1.00 0.00 N ATOM 0 H ARG A 28 10.642 4.150 4.358 1.00 0.00 H new ATOM 0 HA ARG A 28 12.971 3.157 5.653 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.697 3.149 6.650 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.091 2.145 5.348 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.990 0.449 6.251 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.772 1.364 7.730 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.263 0.891 7.567 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.602 -0.164 6.209 1.00 0.00 H new ATOM 0 HE ARG A 28 10.012 -0.795 9.002 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.632 -1.365 5.870 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.395 -2.835 6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.990 -2.594 9.623 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.042 -3.504 8.535 1.00 0.00 H new ATOM 445 N ILE A 29 12.186 1.668 2.930 1.00 0.00 N ATOM 446 CA ILE A 29 12.480 0.544 2.043 1.00 0.00 C ATOM 447 C ILE A 29 13.824 0.728 1.375 1.00 0.00 C ATOM 448 O ILE A 29 14.535 -0.233 1.053 1.00 0.00 O ATOM 449 CB ILE A 29 11.322 0.318 0.988 1.00 0.00 C ATOM 450 CG1 ILE A 29 10.170 -0.625 1.467 1.00 0.00 C ATOM 451 CG2 ILE A 29 11.847 -0.218 -0.380 1.00 0.00 C ATOM 452 CD1 ILE A 29 10.497 -1.553 2.655 1.00 0.00 C ATOM 0 H ILE A 29 11.615 2.398 2.504 1.00 0.00 H new ATOM 0 HA ILE A 29 12.533 -0.360 2.649 1.00 0.00 H new ATOM 0 HB ILE A 29 10.909 1.320 0.868 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.314 -0.008 1.740 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.861 -1.244 0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.009 -0.354 -1.063 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.550 0.498 -0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.350 -1.173 -0.228 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.623 -2.158 2.896 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.328 -2.206 2.388 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.772 -0.952 3.522 1.00 0.00 H new ATOM 464 N LYS A 30 14.197 1.978 1.165 1.00 0.00 N ATOM 465 CA LYS A 30 15.532 2.313 0.678 1.00 0.00 C ATOM 466 C LYS A 30 16.595 1.680 1.546 1.00 0.00 C ATOM 467 O LYS A 30 17.638 1.213 1.070 1.00 0.00 O ATOM 468 CB LYS A 30 15.699 3.857 0.636 1.00 0.00 C ATOM 469 CG LYS A 30 15.324 4.480 -0.732 1.00 0.00 C ATOM 470 CD LYS A 30 13.930 4.111 -1.246 1.00 0.00 C ATOM 471 CE LYS A 30 13.731 4.709 -2.645 1.00 0.00 C ATOM 472 NZ LYS A 30 13.159 6.062 -2.522 1.00 0.00 N ATOM 0 H LYS A 30 13.594 2.785 1.324 1.00 0.00 H new ATOM 0 HA LYS A 30 15.651 1.917 -0.331 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.078 4.303 1.413 1.00 0.00 H new ATOM 0 HB3 LYS A 30 16.733 4.110 0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 30 15.391 5.565 -0.652 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.062 4.169 -1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.818 3.027 -1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.167 4.488 -0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.683 4.751 -3.173 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.068 4.074 -3.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.023 6.469 -3.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.242 6.008 -2.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.807 6.665 -1.976 1.00 0.00 H new ATOM 486 N GLN A 31 16.358 1.680 2.845 1.00 0.00 N ATOM 487 CA GLN A 31 17.303 1.133 3.815 1.00 0.00 C ATOM 488 C GLN A 31 17.010 -0.318 4.117 1.00 0.00 C ATOM 489 O GLN A 31 16.988 -0.749 5.280 1.00 0.00 O ATOM 490 CB GLN A 31 17.230 1.986 5.102 1.00 0.00 C ATOM 491 CG GLN A 31 18.597 2.339 5.777 1.00 0.00 C ATOM 492 CD GLN A 31 18.616 2.768 7.249 1.00 0.00 C ATOM 493 OE1 GLN A 31 19.461 3.541 7.671 1.00 0.00 O ATOM 494 NE2 GLN A 31 17.699 2.324 8.071 1.00 0.00 N ATOM 0 H GLN A 31 15.507 2.058 3.262 1.00 0.00 H new ATOM 0 HA GLN A 31 18.309 1.172 3.398 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.714 2.917 4.867 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.616 1.456 5.830 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.245 1.468 5.681 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.053 3.141 5.196 1.00 0.00 H new ATOM 0 HE21 GLN A 31 16.984 1.677 7.737 1.00 0.00 H new ATOM 0 HE22 GLN A 31 17.699 2.625 9.046 1.00 0.00 H new ATOM 503 N SER A 32 16.792 -1.106 3.081 1.00 0.00 N ATOM 504 CA SER A 32 16.635 -2.551 3.226 1.00 0.00 C ATOM 505 C SER A 32 16.684 -3.239 1.882 1.00 0.00 C ATOM 506 O SER A 32 15.881 -4.129 1.573 1.00 0.00 O ATOM 507 CB SER A 32 15.331 -2.890 3.992 1.00 0.00 C ATOM 508 OG SER A 32 15.369 -4.181 4.610 1.00 0.00 O ATOM 0 H SER A 32 16.718 -0.771 2.120 1.00 0.00 H new ATOM 0 HA SER A 32 17.471 -2.927 3.816 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.156 -2.132 4.756 1.00 0.00 H new ATOM 0 HB3 SER A 32 14.488 -2.847 3.302 1.00 0.00 H new ATOM 0 HG SER A 32 14.525 -4.344 5.080 1.00 0.00 H new ATOM 514 N GLU A 33 17.615 -2.816 1.048 1.00 0.00 N ATOM 515 CA GLU A 33 17.688 -3.277 -0.337 1.00 0.00 C ATOM 516 C GLU A 33 19.050 -3.845 -0.666 1.00 0.00 C ATOM 517 O GLU A 33 19.538 -3.751 -1.801 1.00 0.00 O ATOM 518 CB GLU A 33 17.343 -2.076 -1.263 1.00 0.00 C ATOM 519 CG GLU A 33 16.011 -2.159 -2.078 1.00 0.00 C ATOM 520 CD GLU A 33 16.085 -2.104 -3.606 1.00 0.00 C ATOM 521 OE1 GLU A 33 16.820 -1.333 -4.209 1.00 0.00 O ATOM 522 OE2 GLU A 33 15.259 -2.990 -4.228 1.00 0.00 O ATOM 0 H GLU A 33 18.341 -2.147 1.304 1.00 0.00 H new ATOM 0 HA GLU A 33 16.973 -4.086 -0.490 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.307 -1.176 -0.649 1.00 0.00 H new ATOM 0 HB3 GLU A 33 18.163 -1.948 -1.969 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.512 -3.088 -1.804 1.00 0.00 H new ATOM 0 HG3 GLU A 33 15.369 -1.343 -1.748 1.00 0.00 H new ATOM 529 N LEU A 34 19.700 -4.421 0.328 1.00 0.00 N ATOM 530 CA LEU A 34 21.017 -5.029 0.158 1.00 0.00 C ATOM 531 C LEU A 34 21.050 -5.944 -1.044 1.00 0.00 C ATOM 532 O LEU A 34 22.043 -6.018 -1.780 1.00 0.00 O ATOM 533 CB LEU A 34 21.432 -5.795 1.447 1.00 0.00 C ATOM 534 CG LEU A 34 20.429 -6.816 2.050 1.00 0.00 C ATOM 535 CD1 LEU A 34 21.178 -7.852 2.900 1.00 0.00 C ATOM 536 CD2 LEU A 34 19.334 -6.146 2.896 1.00 0.00 C ATOM 0 H LEU A 34 19.334 -4.483 1.278 1.00 0.00 H new ATOM 0 HA LEU A 34 21.736 -4.229 -0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 34 22.360 -6.326 1.234 1.00 0.00 H new ATOM 0 HB3 LEU A 34 21.657 -5.056 2.216 1.00 0.00 H new ATOM 0 HG LEU A 34 19.935 -7.306 1.211 1.00 0.00 H new ATOM 0 HD11 LEU A 34 20.466 -8.563 3.318 1.00 0.00 H new ATOM 0 HD12 LEU A 34 21.897 -8.383 2.276 1.00 0.00 H new ATOM 0 HD13 LEU A 34 21.704 -7.346 3.710 1.00 0.00 H new ATOM 0 HD21 LEU A 34 18.662 -6.908 3.291 1.00 0.00 H new ATOM 0 HD22 LEU A 34 19.793 -5.603 3.722 1.00 0.00 H new ATOM 0 HD23 LEU A 34 18.769 -5.451 2.275 1.00 0.00 H new ATOM 548 N SER A 35 19.952 -6.637 -1.281 1.00 0.00 N ATOM 549 CA SER A 35 19.896 -7.669 -2.312 1.00 0.00 C ATOM 550 C SER A 35 21.033 -8.653 -2.164 1.00 0.00 C ATOM 551 O SER A 35 21.595 -9.151 -3.151 1.00 0.00 O ATOM 552 CB SER A 35 19.876 -7.034 -3.725 1.00 0.00 C ATOM 553 OG SER A 35 18.612 -6.447 -4.054 1.00 0.00 O ATOM 0 H SER A 35 19.078 -6.506 -0.772 1.00 0.00 H new ATOM 0 HA SER A 35 18.967 -8.225 -2.183 1.00 0.00 H new ATOM 0 HB2 SER A 35 20.652 -6.271 -3.786 1.00 0.00 H new ATOM 0 HB3 SER A 35 20.120 -7.797 -4.464 1.00 0.00 H new ATOM 0 HG SER A 35 18.655 -6.060 -4.953 1.00 0.00 H new ATOM 559 N ALA A 36 21.414 -8.933 -0.932 1.00 0.00 N ATOM 560 CA ALA A 36 22.390 -9.982 -0.646 1.00 0.00 C ATOM 561 C ALA A 36 23.737 -9.641 -1.239 1.00 0.00 C ATOM 562 O ALA A 36 24.318 -10.402 -2.024 1.00 0.00 O ATOM 563 CB ALA A 36 21.820 -11.306 -1.183 1.00 0.00 C ATOM 0 H ALA A 36 21.064 -8.449 -0.105 1.00 0.00 H new ATOM 0 HA ALA A 36 22.558 -10.077 0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 36 22.526 -12.113 -0.985 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.874 -11.522 -0.687 1.00 0.00 H new ATOM 0 HB3 ALA A 36 21.656 -11.222 -2.257 1.00 0.00 H new ATOM 569 N LYS A 37 24.271 -8.497 -0.850 1.00 0.00 N ATOM 570 CA LYS A 37 25.619 -8.101 -1.247 1.00 0.00 C ATOM 571 C LYS A 37 25.700 -7.875 -2.738 1.00 0.00 C ATOM 572 O LYS A 37 26.700 -8.197 -3.394 1.00 0.00 O ATOM 573 CB LYS A 37 26.631 -9.189 -0.794 1.00 0.00 C ATOM 574 CG LYS A 37 27.955 -8.607 -0.240 1.00 0.00 C ATOM 575 CD LYS A 37 28.654 -9.478 0.807 1.00 0.00 C ATOM 576 CE LYS A 37 30.146 -9.582 0.464 1.00 0.00 C ATOM 577 NZ LYS A 37 30.880 -8.497 1.139 1.00 0.00 N ATOM 0 H LYS A 37 23.792 -7.820 -0.256 1.00 0.00 H new ATOM 0 HA LYS A 37 25.869 -7.158 -0.761 1.00 0.00 H new ATOM 0 HB2 LYS A 37 26.167 -9.809 -0.027 1.00 0.00 H new ATOM 0 HB3 LYS A 37 26.855 -9.840 -1.639 1.00 0.00 H new ATOM 0 HG2 LYS A 37 28.640 -8.445 -1.072 1.00 0.00 H new ATOM 0 HG3 LYS A 37 27.750 -7.631 0.199 1.00 0.00 H new ATOM 0 HD2 LYS A 37 28.526 -9.047 1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 37 28.204 -10.471 0.830 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.536 -10.550 0.778 1.00 0.00 H new ATOM 0 HE3 LYS A 37 30.288 -9.516 -0.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 31.892 -8.566 0.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 30.513 -7.578 0.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 30.754 -8.580 2.168 1.00 0.00 H new ATOM 591 N MET A 38 24.636 -7.339 -3.305 1.00 0.00 N ATOM 592 CA MET A 38 24.629 -6.920 -4.706 1.00 0.00 C ATOM 593 C MET A 38 25.244 -5.548 -4.854 1.00 0.00 C ATOM 594 O MET A 38 26.088 -5.285 -5.765 1.00 0.00 O ATOM 595 CB MET A 38 23.172 -6.963 -5.250 1.00 0.00 C ATOM 596 CG MET A 38 22.811 -5.941 -6.350 1.00 0.00 C ATOM 597 SD MET A 38 22.218 -6.804 -7.816 1.00 0.00 S ATOM 598 CE MET A 38 23.623 -6.492 -8.893 1.00 0.00 C ATOM 599 OXT MET A 38 24.866 -4.675 -4.013 1.00 0.00 O ATOM 0 H MET A 38 23.755 -7.180 -2.817 1.00 0.00 H new ATOM 0 HA MET A 38 25.236 -7.607 -5.296 1.00 0.00 H new ATOM 0 HB2 MET A 38 22.984 -7.963 -5.640 1.00 0.00 H new ATOM 0 HB3 MET A 38 22.491 -6.815 -4.412 1.00 0.00 H new ATOM 0 HG2 MET A 38 22.045 -5.256 -5.986 1.00 0.00 H new ATOM 0 HG3 MET A 38 23.684 -5.339 -6.600 1.00 0.00 H new ATOM 0 HE1 MET A 38 23.446 -6.953 -9.865 1.00 0.00 H new ATOM 0 HE2 MET A 38 23.753 -5.417 -9.019 1.00 0.00 H new ATOM 0 HE3 MET A 38 24.523 -6.916 -8.449 1.00 0.00 H new TER 609 MET A 38