USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 303 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 ALA N :NH3+ -110:sc= -0.168 (180deg=-0.198) USER MOD Single : A 5 SER OG : rot 135:sc= -12.8! USER MOD Single : A 6 SER OG : rot 99:sc= 0.292 USER MOD Single : A 10 LYS NZ :NH3+ -121:sc= -9.46! (180deg=-9.7!) USER MOD Single : A 12 LYS NZ :NH3+ -179:sc= -6.88! (180deg=-7!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.183 USER MOD Single : A 21 LYS NZ :NH3+ 162:sc= -11! (180deg=-11.2!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -153:sc= -33.9! (180deg=-33.9!) USER MOD Single : A 31 GLN : amide:sc= -5.15! C(o=-5.2!,f=-11!) USER MOD Single : A 32 SER OG : rot -10:sc= 0.578 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= -8.94! (180deg=-8.94!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 26.490 -5.820 5.366 1.00 6.26 N ATOM 2 CA ALA A 1 25.632 -5.740 5.288 1.00 5.54 C ATOM 3 C ALA A 1 25.038 -4.912 5.138 1.00 4.62 C ATOM 4 O ALA A 1 25.251 -4.540 5.305 1.00 4.55 O ATOM 5 CB ALA A 1 25.530 -6.322 5.849 1.00 5.48 C ATOM 0 H1 ALA A 1 26.872 -6.297 4.524 1.00 6.26 H new ATOM 0 H2 ALA A 1 26.920 -4.877 5.455 1.00 6.26 H new ATOM 0 H3 ALA A 1 26.711 -6.383 6.212 1.00 6.26 H new ATOM 0 HA ALA A 1 25.178 -5.735 4.297 1.00 5.54 H new ATOM 0 HB1 ALA A 1 24.465 -6.490 6.010 1.00 5.48 H new ATOM 0 HB2 ALA A 1 25.995 -7.246 5.504 1.00 5.48 H new ATOM 0 HB3 ALA A 1 25.993 -6.010 6.785 1.00 5.48 H new ATOM 13 N PRO A 2 24.308 -4.649 4.827 1.00 4.23 N ATOM 14 CA PRO A 2 23.663 -3.864 4.646 1.00 3.43 C ATOM 15 C PRO A 2 23.277 -3.846 5.143 1.00 2.59 C ATOM 16 O PRO A 2 22.826 -4.253 5.365 1.00 2.82 O ATOM 17 CB PRO A 2 23.037 -3.727 4.163 1.00 3.80 C ATOM 18 CG PRO A 2 23.171 -4.542 4.256 1.00 4.63 C ATOM 19 CD PRO A 2 24.059 -5.110 4.628 1.00 4.91 C ATOM 0 HA PRO A 2 24.485 -3.263 4.258 1.00 3.43 H new ATOM 0 HB2 PRO A 2 22.131 -3.284 4.575 1.00 3.80 H new ATOM 0 HB3 PRO A 2 23.203 -3.265 3.190 1.00 3.80 H new ATOM 0 HG2 PRO A 2 22.355 -4.874 4.898 1.00 4.63 H new ATOM 0 HG3 PRO A 2 22.986 -4.957 3.265 1.00 4.63 H new ATOM 0 HD2 PRO A 2 23.825 -5.855 5.389 1.00 4.91 H new ATOM 0 HD3 PRO A 2 24.622 -5.619 3.846 1.00 4.91 H new ATOM 27 N ASP A 3 23.452 -3.376 5.318 1.00 2.28 N ATOM 28 CA ASP A 3 23.096 -3.333 5.800 1.00 2.40 C ATOM 29 C ASP A 3 22.235 -2.700 5.830 1.00 1.97 C ATOM 30 O ASP A 3 22.003 -2.234 5.300 1.00 1.91 O ATOM 31 CB ASP A 3 23.655 -3.135 5.999 1.00 3.40 C ATOM 32 CG ASP A 3 23.468 -3.330 6.498 1.00 4.29 C ATOM 33 OD1 ASP A 3 23.379 -3.352 6.564 1.00 4.83 O ATOM 34 OD2 ASP A 3 23.416 -3.453 6.805 1.00 4.80 O ATOM 0 HA ASP A 3 22.462 -4.112 6.224 1.00 2.40 H new ATOM 0 HB2 ASP A 3 24.526 -3.636 5.577 1.00 3.40 H new ATOM 0 HB3 ASP A 3 23.842 -2.063 5.935 1.00 3.40 H new ATOM 39 N VAL A 4 21.762 -2.682 6.450 1.00 2.37 N ATOM 40 CA VAL A 4 20.917 -2.078 6.525 1.00 2.66 C ATOM 41 C VAL A 4 21.332 -0.818 6.446 1.00 2.71 C ATOM 42 O VAL A 4 21.126 -0.308 6.153 1.00 3.00 O ATOM 43 CB VAL A 4 20.450 -2.471 7.417 1.00 3.68 C ATOM 44 CG1 VAL A 4 21.027 -2.046 8.013 1.00 4.40 C ATOM 45 CG2 VAL A 4 19.576 -2.304 7.486 1.00 4.19 C ATOM 0 HA VAL A 4 20.147 -2.083 5.753 1.00 2.66 H new ATOM 0 HB VAL A 4 20.373 -3.552 7.534 1.00 3.68 H new ATOM 0 HG11 VAL A 4 20.746 -2.300 9.035 1.00 4.40 H new ATOM 0 HG12 VAL A 4 22.050 -2.374 7.826 1.00 4.40 H new ATOM 0 HG13 VAL A 4 20.961 -0.967 7.876 1.00 4.40 H new ATOM 0 HG21 VAL A 4 19.195 -2.736 8.411 1.00 4.19 H new ATOM 0 HG22 VAL A 4 19.411 -1.227 7.494 1.00 4.19 H new ATOM 0 HG23 VAL A 4 19.053 -2.745 6.637 1.00 4.19 H new ATOM 55 N SER A 5 21.919 -0.313 6.696 1.00 2.90 N ATOM 56 CA SER A 5 22.344 0.910 6.623 1.00 3.15 C ATOM 57 C SER A 5 22.613 1.269 5.584 1.00 2.49 C ATOM 58 O SER A 5 23.398 1.893 5.376 1.00 2.82 O ATOM 59 CB SER A 5 23.365 1.066 7.287 1.00 3.88 C ATOM 60 OG SER A 5 23.372 0.990 7.807 1.00 4.70 O ATOM 0 HA SER A 5 21.493 1.483 6.991 1.00 3.15 H new ATOM 0 HB2 SER A 5 24.121 0.406 6.862 1.00 3.88 H new ATOM 0 HB3 SER A 5 23.701 2.088 7.113 1.00 3.88 H new ATOM 0 HG SER A 5 24.167 0.471 8.051 1.00 4.70 H new ATOM 66 N SER A 6 21.954 0.875 4.931 1.00 1.78 N ATOM 67 CA SER A 6 22.143 1.173 3.895 1.00 1.57 C ATOM 68 C SER A 6 21.549 0.277 3.102 1.00 1.31 C ATOM 69 O SER A 6 21.994 0.025 2.379 1.00 1.76 O ATOM 70 CB SER A 6 23.471 1.346 3.841 1.00 1.95 C ATOM 71 OG SER A 6 24.023 2.125 3.417 1.00 2.21 O ATOM 0 HA SER A 6 21.714 2.108 3.536 1.00 1.57 H new ATOM 0 HB2 SER A 6 23.797 1.310 4.880 1.00 1.95 H new ATOM 0 HB3 SER A 6 23.848 0.445 3.357 1.00 1.95 H new ATOM 0 HG SER A 6 24.284 2.760 4.117 1.00 2.21 H new ATOM 77 N ALA A 7 20.548 -0.209 3.233 1.00 1.09 N ATOM 78 CA ALA A 7 19.925 -1.095 2.488 1.00 1.21 C ATOM 79 C ALA A 7 18.478 -1.060 2.548 1.00 1.12 C ATOM 80 O ALA A 7 17.781 -1.817 2.293 1.00 1.42 O ATOM 81 CB ALA A 7 20.370 -2.267 2.877 1.00 1.51 C ATOM 0 H ALA A 7 19.977 0.033 4.043 1.00 1.09 H new ATOM 0 HA ALA A 7 20.140 -0.870 1.443 1.00 1.21 H new ATOM 0 HB1 ALA A 7 19.888 -3.051 2.293 1.00 1.51 H new ATOM 0 HB2 ALA A 7 21.449 -2.314 2.728 1.00 1.51 H new ATOM 0 HB3 ALA A 7 20.143 -2.410 3.933 1.00 1.51 H new ATOM 87 N LEU A 8 18.024 -0.186 2.884 1.00 1.18 N ATOM 88 CA LEU A 8 16.623 -0.097 2.965 1.00 1.44 C ATOM 89 C LEU A 8 16.021 1.009 2.201 1.00 1.24 C ATOM 90 O LEU A 8 14.830 1.193 2.141 1.00 1.24 O ATOM 91 CB LEU A 8 16.299 0.059 4.261 1.00 1.96 C ATOM 92 CG LEU A 8 16.683 0.162 4.973 1.00 2.31 C ATOM 93 CD1 LEU A 8 16.054 0.475 5.591 1.00 2.91 C ATOM 94 CD2 LEU A 8 17.272 -0.482 5.414 1.00 2.71 C ATOM 0 HA LEU A 8 16.228 -1.012 2.524 1.00 1.44 H new ATOM 0 HB2 LEU A 8 15.629 0.918 4.231 1.00 1.96 H new ATOM 0 HB3 LEU A 8 15.683 -0.819 4.454 1.00 1.96 H new ATOM 0 HG LEU A 8 17.476 0.823 4.623 1.00 2.31 H new ATOM 0 HD11 LEU A 8 16.536 0.624 6.557 1.00 2.91 H new ATOM 0 HD12 LEU A 8 15.641 1.421 5.242 1.00 2.91 H new ATOM 0 HD13 LEU A 8 15.251 -0.255 5.695 1.00 2.91 H new ATOM 0 HD21 LEU A 8 17.635 -0.060 6.351 1.00 2.71 H new ATOM 0 HD22 LEU A 8 16.720 -1.399 5.619 1.00 2.71 H new ATOM 0 HD23 LEU A 8 18.118 -0.705 4.764 1.00 2.71 H new ATOM 106 N ASP A 9 16.835 1.748 1.615 1.00 1.17 N ATOM 107 CA ASP A 9 16.313 2.840 0.856 1.00 1.22 C ATOM 108 C ASP A 9 15.589 2.354 -0.326 1.00 1.19 C ATOM 109 O ASP A 9 14.724 2.980 -0.856 1.00 1.26 O ATOM 110 CB ASP A 9 17.471 3.654 0.463 1.00 1.42 C ATOM 111 CG ASP A 9 16.945 4.834 -0.237 1.00 1.68 C ATOM 112 OD1 ASP A 9 16.653 5.224 -0.455 1.00 2.18 O ATOM 113 OD2 ASP A 9 16.843 5.329 -0.542 1.00 2.00 O ATOM 0 H ASP A 9 17.850 1.648 1.624 1.00 1.17 H new ATOM 0 HA ASP A 9 15.601 3.423 1.439 1.00 1.22 H new ATOM 0 HB2 ASP A 9 18.050 3.950 1.338 1.00 1.42 H new ATOM 0 HB3 ASP A 9 18.140 3.087 -0.185 1.00 1.42 H new ATOM 118 N LYS A 10 15.935 1.239 -0.740 1.00 1.24 N ATOM 119 CA LYS A 10 15.270 0.705 -1.884 1.00 1.45 C ATOM 120 C LYS A 10 13.897 0.243 -1.535 1.00 1.38 C ATOM 121 O LYS A 10 12.893 0.693 -2.020 1.00 1.38 O ATOM 122 CB LYS A 10 16.098 -0.410 -2.366 1.00 1.73 C ATOM 123 CG LYS A 10 16.925 0.018 -3.483 1.00 2.00 C ATOM 124 CD LYS A 10 16.500 -0.697 -4.674 1.00 2.38 C ATOM 125 CE LYS A 10 16.803 -0.445 -5.519 1.00 2.76 C ATOM 126 NZ LYS A 10 16.712 -0.703 -6.071 1.00 3.36 N ATOM 0 H LYS A 10 16.665 0.654 -0.333 1.00 1.24 H new ATOM 0 HA LYS A 10 15.152 1.464 -2.658 1.00 1.45 H new ATOM 0 HB2 LYS A 10 16.730 -0.778 -1.558 1.00 1.73 H new ATOM 0 HB3 LYS A 10 15.460 -1.238 -2.674 1.00 1.73 H new ATOM 0 HG2 LYS A 10 16.831 1.093 -3.633 1.00 2.00 H new ATOM 0 HG3 LYS A 10 17.976 -0.184 -3.275 1.00 2.00 H new ATOM 0 HD2 LYS A 10 16.776 -1.742 -4.534 1.00 2.38 H new ATOM 0 HD3 LYS A 10 15.411 -0.656 -4.700 1.00 2.38 H new ATOM 0 HE2 LYS A 10 16.452 0.580 -5.638 1.00 2.76 H new ATOM 0 HE3 LYS A 10 17.887 -0.401 -5.416 1.00 2.76 H new ATOM 0 HZ1 LYS A 10 17.629 -0.958 -6.490 1.00 3.36 H new ATOM 0 HZ2 LYS A 10 16.131 -1.559 -5.963 1.00 3.36 H new ATOM 0 HZ3 LYS A 10 16.222 -0.028 -6.693 1.00 3.36 H new ATOM 140 N LEU A 11 13.849 -0.660 -0.696 1.00 1.43 N ATOM 141 CA LEU A 11 12.548 -1.163 -0.308 1.00 1.53 C ATOM 142 C LEU A 11 11.644 -0.078 0.125 1.00 1.28 C ATOM 143 O LEU A 11 10.471 -0.052 -0.172 1.00 1.26 O ATOM 144 CB LEU A 11 12.777 -2.108 0.774 1.00 1.78 C ATOM 145 CG LEU A 11 11.485 -2.734 1.112 1.00 2.03 C ATOM 146 CD1 LEU A 11 10.902 -2.888 1.213 1.00 2.15 C ATOM 147 CD2 LEU A 11 11.162 -2.990 1.113 1.00 2.81 C ATOM 0 H LEU A 11 14.652 -1.094 -0.241 1.00 1.43 H new ATOM 0 HA LEU A 11 12.058 -1.640 -1.157 1.00 1.53 H new ATOM 0 HB2 LEU A 11 13.500 -2.865 0.472 1.00 1.78 H new ATOM 0 HB3 LEU A 11 13.193 -1.599 1.643 1.00 1.78 H new ATOM 0 HG LEU A 11 12.450 -2.231 1.181 1.00 2.03 H new ATOM 0 HD11 LEU A 11 10.858 -3.898 1.621 1.00 2.15 H new ATOM 0 HD12 LEU A 11 10.459 -2.190 1.923 1.00 2.15 H new ATOM 0 HD13 LEU A 11 10.348 -2.851 0.275 1.00 2.15 H new ATOM 0 HD21 LEU A 11 10.443 -2.666 1.865 1.00 2.81 H new ATOM 0 HD22 LEU A 11 10.688 -2.982 0.131 1.00 2.81 H new ATOM 0 HD23 LEU A 11 11.499 -4.000 1.345 1.00 2.81 H new ATOM 159 N LYS A 12 12.171 0.821 0.822 1.00 1.16 N ATOM 160 CA LYS A 12 11.324 1.895 1.256 1.00 1.10 C ATOM 161 C LYS A 12 10.595 2.474 0.103 1.00 0.94 C ATOM 162 O LYS A 12 9.458 2.858 0.168 1.00 0.92 O ATOM 163 CB LYS A 12 12.196 2.900 1.898 1.00 1.21 C ATOM 164 CG LYS A 12 11.326 4.010 2.328 1.00 1.41 C ATOM 165 CD LYS A 12 11.777 4.798 2.724 1.00 1.99 C ATOM 166 CE LYS A 12 11.760 5.624 2.916 1.00 2.57 C ATOM 167 NZ LYS A 12 11.871 6.132 3.000 1.00 3.37 N ATOM 0 H LYS A 12 13.148 0.865 1.113 1.00 1.16 H new ATOM 0 HA LYS A 12 10.572 1.543 1.962 1.00 1.10 H new ATOM 0 HB2 LYS A 12 12.720 2.468 2.750 1.00 1.21 H new ATOM 0 HB3 LYS A 12 12.956 3.253 1.201 1.00 1.21 H new ATOM 0 HG2 LYS A 12 10.749 4.345 1.466 1.00 1.41 H new ATOM 0 HG3 LYS A 12 10.614 3.623 3.057 1.00 1.41 H new ATOM 0 HD2 LYS A 12 11.997 4.394 3.712 1.00 1.99 H new ATOM 0 HD3 LYS A 12 12.706 4.771 2.155 1.00 1.99 H new ATOM 0 HE2 LYS A 12 10.907 5.836 2.272 1.00 2.57 H new ATOM 0 HE3 LYS A 12 11.369 5.462 3.921 1.00 2.57 H new ATOM 0 HZ1 LYS A 12 11.026 6.616 3.365 1.00 3.37 H new ATOM 0 HZ2 LYS A 12 12.641 6.209 3.694 1.00 3.37 H new ATOM 0 HZ3 LYS A 12 12.165 6.575 2.106 1.00 3.37 H new ATOM 181 N GLU A 13 11.240 2.532 -0.957 1.00 0.97 N ATOM 182 CA GLU A 13 10.590 3.074 -2.123 1.00 1.07 C ATOM 183 C GLU A 13 9.565 2.128 -2.643 1.00 1.08 C ATOM 184 O GLU A 13 8.558 2.487 -3.197 1.00 1.10 O ATOM 185 CB GLU A 13 11.639 3.313 -3.130 1.00 1.35 C ATOM 186 CG GLU A 13 11.607 4.457 -3.575 1.00 1.80 C ATOM 187 CD GLU A 13 11.622 4.677 -4.075 1.00 2.56 C ATOM 188 OE1 GLU A 13 11.664 4.704 -4.247 1.00 3.24 O ATOM 189 OE2 GLU A 13 11.590 4.814 -4.276 1.00 3.09 O ATOM 0 H GLU A 13 12.205 2.227 -1.084 1.00 0.97 H new ATOM 0 HA GLU A 13 10.072 4.002 -1.879 1.00 1.07 H new ATOM 0 HB2 GLU A 13 12.616 3.126 -2.685 1.00 1.35 H new ATOM 0 HB3 GLU A 13 11.521 2.604 -3.949 1.00 1.35 H new ATOM 0 HG2 GLU A 13 10.688 4.862 -3.152 1.00 1.80 H new ATOM 0 HG3 GLU A 13 12.436 4.946 -3.063 1.00 1.80 H new ATOM 196 N PHE A 14 9.816 0.920 -2.470 1.00 1.21 N ATOM 197 CA PHE A 14 8.861 -0.050 -2.955 1.00 1.41 C ATOM 198 C PHE A 14 7.543 0.078 -2.262 1.00 1.27 C ATOM 199 O PHE A 14 6.483 0.020 -2.830 1.00 1.33 O ATOM 200 CB PHE A 14 9.439 -1.381 -2.726 1.00 1.71 C ATOM 201 CG PHE A 14 8.484 -2.372 -3.251 1.00 1.96 C ATOM 202 CD1 PHE A 14 8.156 -2.706 -3.902 1.00 2.42 C ATOM 203 CD2 PHE A 14 7.925 -2.957 -3.087 1.00 2.32 C ATOM 204 CE1 PHE A 14 7.270 -3.625 -4.389 1.00 2.66 C ATOM 205 CE2 PHE A 14 7.039 -3.876 -3.573 1.00 2.55 C ATOM 206 CZ PHE A 14 6.712 -4.210 -4.224 1.00 2.48 C ATOM 0 H PHE A 14 10.645 0.543 -2.011 1.00 1.21 H new ATOM 0 HA PHE A 14 8.670 0.116 -4.015 1.00 1.41 H new ATOM 0 HB2 PHE A 14 10.402 -1.473 -3.228 1.00 1.71 H new ATOM 0 HB3 PHE A 14 9.617 -1.545 -1.663 1.00 1.71 H new ATOM 0 HD1 PHE A 14 8.606 -2.225 -4.758 1.00 2.42 H new ATOM 0 HD2 PHE A 14 7.870 -3.026 -2.011 1.00 2.32 H new ATOM 0 HE1 PHE A 14 7.324 -3.555 -5.465 1.00 2.66 H new ATOM 0 HE2 PHE A 14 6.588 -4.356 -2.717 1.00 2.55 H new ATOM 0 HZ PHE A 14 6.014 -4.934 -4.618 1.00 2.48 H new ATOM 216 N GLY A 15 7.598 0.255 -1.042 1.00 1.18 N ATOM 217 CA GLY A 15 6.348 0.392 -0.317 1.00 1.21 C ATOM 218 C GLY A 15 5.812 1.750 -0.486 1.00 1.00 C ATOM 219 O GLY A 15 4.815 2.124 -0.026 1.00 1.23 O ATOM 0 H GLY A 15 8.450 0.315 -0.485 1.00 1.18 H new ATOM 0 HA2 GLY A 15 5.626 -0.340 -0.680 1.00 1.21 H new ATOM 0 HA3 GLY A 15 6.508 0.185 0.741 1.00 1.21 H new ATOM 223 N ASN A 16 6.478 2.492 -1.140 1.00 0.76 N ATOM 224 CA ASN A 16 6.038 3.827 -1.346 1.00 0.85 C ATOM 225 C ASN A 16 5.190 3.909 -2.580 1.00 0.84 C ATOM 226 O ASN A 16 4.060 4.312 -2.565 1.00 0.87 O ATOM 227 CB ASN A 16 7.268 4.675 -1.465 1.00 1.04 C ATOM 228 CG ASN A 16 6.877 6.088 -1.321 1.00 1.34 C ATOM 229 OD1 ASN A 16 6.333 6.676 -1.177 1.00 1.34 O ATOM 230 ND2 ASN A 16 7.132 6.662 -1.356 1.00 2.18 N ATOM 0 H ASN A 16 7.365 2.250 -1.581 1.00 0.76 H new ATOM 0 HA ASN A 16 5.421 4.176 -0.518 1.00 0.85 H new ATOM 0 HB2 ASN A 16 7.992 4.402 -0.697 1.00 1.04 H new ATOM 0 HB3 ASN A 16 7.749 4.511 -2.429 1.00 1.04 H new ATOM 0 HD21 ASN A 16 6.554 7.487 -1.195 1.00 2.18 H new ATOM 0 HD22 ASN A 16 8.123 6.767 -1.573 1.00 2.18 H new ATOM 237 N THR A 17 5.733 3.535 -3.650 1.00 0.95 N ATOM 238 CA THR A 17 4.976 3.590 -4.893 1.00 1.12 C ATOM 239 C THR A 17 3.722 2.741 -4.820 1.00 0.94 C ATOM 240 O THR A 17 2.932 2.887 -3.962 1.00 0.76 O ATOM 241 CB THR A 17 5.897 3.148 -5.971 1.00 1.39 C ATOM 242 OG1 THR A 17 5.238 3.244 -7.182 1.00 1.62 O ATOM 243 CG2 THR A 17 6.324 1.768 -5.732 1.00 1.37 C ATOM 0 H THR A 17 6.687 3.184 -3.732 1.00 0.95 H new ATOM 0 HA THR A 17 4.623 4.602 -5.092 1.00 1.12 H new ATOM 0 HB THR A 17 6.784 3.782 -5.985 1.00 1.39 H new ATOM 0 HG1 THR A 17 5.836 2.957 -7.903 1.00 1.62 H new ATOM 0 HG21 THR A 17 6.999 1.453 -6.528 1.00 1.37 H new ATOM 0 HG22 THR A 17 6.840 1.707 -4.774 1.00 1.37 H new ATOM 0 HG23 THR A 17 5.452 1.115 -5.716 1.00 1.37 H new ATOM 251 N LEU A 18 3.532 1.879 -5.722 1.00 1.11 N ATOM 252 CA LEU A 18 2.337 1.016 -5.749 1.00 1.07 C ATOM 253 C LEU A 18 1.731 0.853 -4.405 1.00 0.77 C ATOM 254 O LEU A 18 0.547 0.884 -4.264 1.00 0.69 O ATOM 255 CB LEU A 18 2.754 -0.301 -6.269 1.00 1.35 C ATOM 256 CG LEU A 18 1.667 -1.297 -6.020 1.00 1.39 C ATOM 257 CD1 LEU A 18 1.646 -2.283 -6.902 1.00 1.78 C ATOM 258 CD2 LEU A 18 1.799 -1.875 -4.840 1.00 1.45 C ATOM 0 H LEU A 18 4.181 1.715 -6.491 1.00 1.11 H new ATOM 0 HA LEU A 18 1.579 1.477 -6.382 1.00 1.07 H new ATOM 0 HB2 LEU A 18 2.964 -0.234 -7.337 1.00 1.35 H new ATOM 0 HB3 LEU A 18 3.675 -0.622 -5.783 1.00 1.35 H new ATOM 0 HG LEU A 18 0.750 -0.712 -6.088 1.00 1.39 H new ATOM 0 HD11 LEU A 18 0.833 -2.969 -6.662 1.00 1.78 H new ATOM 0 HD12 LEU A 18 1.493 -1.874 -7.901 1.00 1.78 H new ATOM 0 HD13 LEU A 18 2.594 -2.819 -6.871 1.00 1.78 H new ATOM 0 HD21 LEU A 18 0.991 -2.592 -4.694 1.00 1.45 H new ATOM 0 HD22 LEU A 18 2.757 -2.393 -4.794 1.00 1.45 H new ATOM 0 HD23 LEU A 18 1.757 -1.118 -4.057 1.00 1.45 H new ATOM 270 N GLU A 19 2.517 0.670 -3.421 1.00 0.70 N ATOM 271 CA GLU A 19 1.944 0.501 -2.104 1.00 0.65 C ATOM 272 C GLU A 19 0.969 1.590 -1.815 1.00 0.52 C ATOM 273 O GLU A 19 -0.211 1.380 -1.682 1.00 0.54 O ATOM 274 CB GLU A 19 3.061 0.509 -1.096 1.00 0.77 C ATOM 275 CG GLU A 19 2.801 -0.485 -0.115 1.00 1.16 C ATOM 276 CD GLU A 19 3.725 -0.274 1.036 1.00 1.38 C ATOM 277 OE1 GLU A 19 3.963 0.071 1.585 1.00 1.52 O ATOM 278 OE2 GLU A 19 4.179 -0.463 1.350 1.00 2.03 O ATOM 0 H GLU A 19 3.535 0.630 -3.473 1.00 0.70 H new ATOM 0 HA GLU A 19 1.407 -0.446 -2.052 1.00 0.65 H new ATOM 0 HB2 GLU A 19 4.014 0.314 -1.588 1.00 0.77 H new ATOM 0 HB3 GLU A 19 3.139 1.490 -0.627 1.00 0.77 H new ATOM 0 HG2 GLU A 19 1.764 -0.426 0.217 1.00 1.16 H new ATOM 0 HG3 GLU A 19 2.945 -1.479 -0.537 1.00 1.16 H new ATOM 285 N ASP A 20 1.449 2.749 -1.712 1.00 0.61 N ATOM 286 CA ASP A 20 0.538 3.843 -1.430 1.00 0.82 C ATOM 287 C ASP A 20 -0.670 3.767 -2.333 1.00 0.74 C ATOM 288 O ASP A 20 -1.738 4.219 -2.039 1.00 0.88 O ATOM 289 CB ASP A 20 1.268 5.117 -1.646 1.00 1.10 C ATOM 290 CG ASP A 20 1.243 5.916 -0.449 1.00 1.41 C ATOM 291 OD1 ASP A 20 1.021 6.300 -0.024 1.00 1.85 O ATOM 292 OD2 ASP A 20 1.447 6.131 0.023 1.00 1.90 O ATOM 0 H ASP A 20 2.433 2.998 -1.809 1.00 0.61 H new ATOM 0 HA ASP A 20 0.187 3.783 -0.400 1.00 0.82 H new ATOM 0 HB2 ASP A 20 2.299 4.909 -1.931 1.00 1.10 H new ATOM 0 HB3 ASP A 20 0.814 5.669 -2.469 1.00 1.10 H new ATOM 297 N LYS A 21 -0.503 3.193 -3.433 1.00 0.63 N ATOM 298 CA LYS A 21 -1.632 3.073 -4.368 1.00 0.72 C ATOM 299 C LYS A 21 -2.632 2.086 -3.858 1.00 0.55 C ATOM 300 O LYS A 21 -3.821 2.295 -3.874 1.00 0.59 O ATOM 301 CB LYS A 21 -1.100 2.629 -5.678 1.00 0.94 C ATOM 302 CG LYS A 21 -2.172 2.823 -6.715 1.00 1.18 C ATOM 303 CD LYS A 21 -1.936 2.712 -7.662 1.00 1.93 C ATOM 304 CE LYS A 21 -2.235 2.652 -8.565 1.00 2.42 C ATOM 305 NZ LYS A 21 -1.941 2.341 -8.891 1.00 3.28 N ATOM 0 H LYS A 21 0.376 2.786 -3.753 1.00 0.63 H new ATOM 0 HA LYS A 21 -2.133 4.035 -4.470 1.00 0.72 H new ATOM 0 HB2 LYS A 21 -0.210 3.202 -5.940 1.00 0.94 H new ATOM 0 HB3 LYS A 21 -0.802 1.581 -5.631 1.00 0.94 H new ATOM 0 HG2 LYS A 21 -2.979 2.125 -6.491 1.00 1.18 H new ATOM 0 HG3 LYS A 21 -2.575 3.828 -6.590 1.00 1.18 H new ATOM 0 HD2 LYS A 21 -1.215 3.523 -7.764 1.00 1.93 H new ATOM 0 HD3 LYS A 21 -1.367 1.785 -7.599 1.00 1.93 H new ATOM 0 HE2 LYS A 21 -3.258 2.277 -8.564 1.00 2.42 H new ATOM 0 HE3 LYS A 21 -2.265 3.658 -8.984 1.00 2.42 H new ATOM 0 HZ1 LYS A 21 -2.498 2.100 -9.736 1.00 3.28 H new ATOM 0 HZ2 LYS A 21 -1.082 2.852 -9.177 1.00 3.28 H new ATOM 0 HZ3 LYS A 21 -1.674 1.469 -8.391 1.00 3.28 H new ATOM 319 N ALA A 22 -2.150 1.019 -3.394 1.00 0.53 N ATOM 320 CA ALA A 22 -3.048 0.011 -2.864 1.00 0.69 C ATOM 321 C ALA A 22 -3.908 0.614 -1.823 1.00 0.66 C ATOM 322 O ALA A 22 -5.102 0.437 -1.784 1.00 0.73 O ATOM 323 CB ALA A 22 -2.207 -1.074 -2.282 1.00 0.95 C ATOM 0 H ALA A 22 -1.157 0.790 -3.355 1.00 0.53 H new ATOM 0 HA ALA A 22 -3.693 -0.391 -3.645 1.00 0.69 H new ATOM 0 HB1 ALA A 22 -2.850 -1.853 -1.872 1.00 0.95 H new ATOM 0 HB2 ALA A 22 -1.573 -1.499 -3.060 1.00 0.95 H new ATOM 0 HB3 ALA A 22 -1.583 -0.664 -1.488 1.00 0.95 H new ATOM 329 N TRP A 23 -3.309 1.342 -0.986 1.00 0.72 N ATOM 330 CA TRP A 23 -4.066 1.977 0.037 1.00 0.97 C ATOM 331 C TRP A 23 -4.983 2.977 -0.582 1.00 0.93 C ATOM 332 O TRP A 23 -6.070 3.220 -0.137 1.00 1.09 O ATOM 333 CB TRP A 23 -3.069 2.627 0.927 1.00 1.20 C ATOM 334 CG TRP A 23 -3.019 2.052 2.106 1.00 1.60 C ATOM 335 CD1 TRP A 23 -2.181 1.199 2.326 1.00 1.89 C ATOM 336 CD2 TRP A 23 -3.829 2.267 3.223 1.00 1.94 C ATOM 337 NE1 TRP A 23 -2.427 0.885 3.520 1.00 2.44 N ATOM 338 CE2 TRP A 23 -3.439 1.520 4.112 1.00 2.43 C ATOM 339 CE3 TRP A 23 -4.854 3.034 3.543 1.00 1.98 C ATOM 340 CZ2 TRP A 23 -4.054 1.538 5.289 1.00 2.85 C ATOM 341 CZ3 TRP A 23 -5.479 3.056 4.726 1.00 2.36 C ATOM 342 CH2 TRP A 23 -5.079 2.309 5.598 1.00 2.76 C ATOM 0 H TRP A 23 -2.305 1.524 -0.972 1.00 0.72 H new ATOM 0 HA TRP A 23 -4.686 1.280 0.601 1.00 0.97 H new ATOM 0 HB2 TRP A 23 -2.085 2.586 0.461 1.00 1.20 H new ATOM 0 HB3 TRP A 23 -3.321 3.681 1.047 1.00 1.20 H new ATOM 0 HD1 TRP A 23 -1.420 0.810 1.666 1.00 1.89 H new ATOM 0 HE1 TRP A 23 -1.879 0.179 4.011 1.00 2.44 H new ATOM 0 HE3 TRP A 23 -5.222 3.705 2.781 1.00 1.98 H new ATOM 0 HZ2 TRP A 23 -3.686 0.869 6.053 1.00 2.85 H new ATOM 0 HZ3 TRP A 23 -6.314 3.718 4.901 1.00 2.36 H new ATOM 0 HH2 TRP A 23 -5.539 2.278 6.575 1.00 2.76 H new ATOM 353 N GLU A 24 -4.547 3.548 -1.619 1.00 0.81 N ATOM 354 CA GLU A 24 -5.380 4.520 -2.293 1.00 0.97 C ATOM 355 C GLU A 24 -6.631 3.859 -2.806 1.00 0.83 C ATOM 356 O GLU A 24 -7.652 4.449 -2.999 1.00 1.00 O ATOM 357 CB GLU A 24 -4.596 5.085 -3.415 1.00 1.07 C ATOM 358 CG GLU A 24 -5.412 6.147 -4.067 1.00 1.37 C ATOM 359 CD GLU A 24 -5.191 6.738 -4.286 1.00 2.31 C ATOM 360 OE1 GLU A 24 -5.174 6.504 -4.200 1.00 3.16 O ATOM 361 OE2 GLU A 24 -5.043 7.413 -4.535 1.00 2.67 O ATOM 0 H GLU A 24 -3.633 3.384 -2.041 1.00 0.81 H new ATOM 0 HA GLU A 24 -5.678 5.312 -1.606 1.00 0.97 H new ATOM 0 HB2 GLU A 24 -3.656 5.499 -3.051 1.00 1.07 H new ATOM 0 HB3 GLU A 24 -4.344 4.305 -4.133 1.00 1.07 H new ATOM 0 HG2 GLU A 24 -5.876 5.670 -4.930 1.00 1.37 H new ATOM 0 HG3 GLU A 24 -6.211 6.377 -3.362 1.00 1.37 H new ATOM 368 N VAL A 25 -6.553 2.630 -3.027 1.00 0.61 N ATOM 369 CA VAL A 25 -7.720 1.909 -3.524 1.00 0.62 C ATOM 370 C VAL A 25 -8.688 1.667 -2.417 1.00 0.71 C ATOM 371 O VAL A 25 -9.872 1.523 -2.612 1.00 0.77 O ATOM 372 CB VAL A 25 -7.232 0.630 -4.084 1.00 0.72 C ATOM 373 CG1 VAL A 25 -8.358 -0.350 -4.103 1.00 0.93 C ATOM 374 CG2 VAL A 25 -6.738 0.849 -5.455 1.00 0.91 C ATOM 0 H VAL A 25 -5.717 2.063 -2.887 1.00 0.61 H new ATOM 0 HA VAL A 25 -8.241 2.487 -4.288 1.00 0.62 H new ATOM 0 HB VAL A 25 -6.418 0.242 -3.471 1.00 0.72 H new ATOM 0 HG11 VAL A 25 -8.009 -1.297 -4.514 1.00 0.93 H new ATOM 0 HG12 VAL A 25 -8.721 -0.507 -3.087 1.00 0.93 H new ATOM 0 HG13 VAL A 25 -9.168 0.038 -4.721 1.00 0.93 H new ATOM 0 HG21 VAL A 25 -6.378 -0.094 -5.867 1.00 0.91 H new ATOM 0 HG22 VAL A 25 -7.547 1.232 -6.077 1.00 0.91 H new ATOM 0 HG23 VAL A 25 -5.922 1.572 -5.437 1.00 0.91 H new ATOM 384 N ILE A 26 -8.194 1.629 -1.256 1.00 0.86 N ATOM 385 CA ILE A 26 -9.088 1.410 -0.141 1.00 1.13 C ATOM 386 C ILE A 26 -10.102 2.506 -0.088 1.00 1.22 C ATOM 387 O ILE A 26 -11.141 2.395 0.490 1.00 1.39 O ATOM 388 CB ILE A 26 -8.266 1.395 1.099 1.00 1.38 C ATOM 389 CG1 ILE A 26 -7.266 0.289 1.043 1.00 1.37 C ATOM 390 CG2 ILE A 26 -9.185 1.206 2.254 1.00 1.71 C ATOM 391 CD1 ILE A 26 -6.176 0.508 2.049 1.00 1.58 C ATOM 0 H ILE A 26 -7.207 1.740 -1.024 1.00 0.86 H new ATOM 0 HA ILE A 26 -9.620 0.464 -0.247 1.00 1.13 H new ATOM 0 HB ILE A 26 -7.720 2.333 1.203 1.00 1.38 H new ATOM 0 HG12 ILE A 26 -7.759 -0.664 1.236 1.00 1.37 H new ATOM 0 HG13 ILE A 26 -6.838 0.230 0.042 1.00 1.37 H new ATOM 0 HG21 ILE A 26 -8.609 1.191 3.179 1.00 1.71 H new ATOM 0 HG22 ILE A 26 -9.902 2.026 2.287 1.00 1.71 H new ATOM 0 HG23 ILE A 26 -9.719 0.262 2.144 1.00 1.71 H new ATOM 0 HD11 ILE A 26 -5.458 -0.310 1.991 1.00 1.58 H new ATOM 0 HD12 ILE A 26 -5.670 1.450 1.838 1.00 1.58 H new ATOM 0 HD13 ILE A 26 -6.606 0.543 3.050 1.00 1.58 H new ATOM 403 N ASN A 27 -9.799 3.567 -0.688 1.00 1.19 N ATOM 404 CA ASN A 27 -10.735 4.681 -0.679 1.00 1.40 C ATOM 405 C ASN A 27 -11.740 4.548 -1.787 1.00 1.28 C ATOM 406 O ASN A 27 -12.813 5.082 -1.750 1.00 1.45 O ATOM 407 CB ASN A 27 -9.950 5.937 -0.841 1.00 1.58 C ATOM 408 CG ASN A 27 -10.650 6.992 -0.302 1.00 2.04 C ATOM 409 OD1 ASN A 27 -11.004 7.464 -0.169 1.00 2.32 O ATOM 410 ND2 ASN A 27 -10.867 7.385 0.015 1.00 2.70 N ATOM 0 H ASN A 27 -8.930 3.726 -1.198 1.00 1.19 H new ATOM 0 HA ASN A 27 -11.287 4.693 0.261 1.00 1.40 H new ATOM 0 HB2 ASN A 27 -8.983 5.839 -0.348 1.00 1.58 H new ATOM 0 HB3 ASN A 27 -9.752 6.120 -1.897 1.00 1.58 H new ATOM 0 HD21 ASN A 27 -11.561 8.026 -0.370 1.00 2.70 H new ATOM 0 HD22 ASN A 27 -10.576 7.474 0.989 1.00 2.70 H new ATOM 417 N ARG A 28 -11.408 3.837 -2.769 1.00 1.05 N ATOM 418 CA ARG A 28 -12.357 3.673 -3.866 1.00 1.05 C ATOM 419 C ARG A 28 -13.235 2.502 -3.607 1.00 1.00 C ATOM 420 O ARG A 28 -14.266 2.338 -4.187 1.00 1.11 O ATOM 421 CB ARG A 28 -11.586 3.474 -5.117 1.00 1.05 C ATOM 422 CG ARG A 28 -10.935 2.149 -5.115 1.00 0.94 C ATOM 423 CD ARG A 28 -11.239 1.450 -6.331 1.00 1.16 C ATOM 424 NE ARG A 28 -12.531 1.246 -6.340 1.00 1.48 N ATOM 425 CZ ARG A 28 -12.934 0.254 -6.799 1.00 1.87 C ATOM 426 NH1 ARG A 28 -12.916 -0.445 -7.047 1.00 2.26 N ATOM 427 NH2 ARG A 28 -13.355 -0.039 -7.009 1.00 2.46 N ATOM 0 H ARG A 28 -10.517 3.352 -2.875 1.00 1.05 H new ATOM 0 HA ARG A 28 -12.989 4.556 -3.956 1.00 1.05 H new ATOM 0 HB2 ARG A 28 -12.249 3.559 -5.978 1.00 1.05 H new ATOM 0 HB3 ARG A 28 -10.833 4.256 -5.216 1.00 1.05 H new ATOM 0 HG2 ARG A 28 -9.856 2.265 -5.013 1.00 0.94 H new ATOM 0 HG3 ARG A 28 -11.276 1.569 -4.258 1.00 0.94 H new ATOM 0 HD2 ARG A 28 -10.935 2.035 -7.199 1.00 1.16 H new ATOM 0 HD3 ARG A 28 -10.699 0.505 -6.378 1.00 1.16 H new ATOM 0 HE ARG A 28 -13.171 1.940 -5.954 1.00 1.48 H new ATOM 0 HH11 ARG A 28 -12.044 -0.973 -7.020 1.00 2.26 H new ATOM 0 HH12 ARG A 28 -13.763 -0.878 -7.415 1.00 2.26 H new ATOM 0 HH21 ARG A 28 -14.281 0.381 -7.085 1.00 2.46 H new ATOM 0 HH22 ARG A 28 -13.204 -0.999 -7.320 1.00 2.46 H new ATOM 441 N ILE A 29 -12.817 1.686 -2.740 1.00 0.96 N ATOM 442 CA ILE A 29 -13.596 0.510 -2.427 1.00 1.11 C ATOM 443 C ILE A 29 -14.300 0.695 -1.140 1.00 1.31 C ATOM 444 O ILE A 29 -15.341 0.163 -0.901 1.00 1.50 O ATOM 445 CB ILE A 29 -12.628 -0.620 -2.311 1.00 1.18 C ATOM 446 CG1 ILE A 29 -12.192 -1.032 -3.664 1.00 1.19 C ATOM 447 CG2 ILE A 29 -13.297 -1.761 -1.629 1.00 1.46 C ATOM 448 CD1 ILE A 29 -10.905 -1.816 -3.566 1.00 1.29 C ATOM 0 H ILE A 29 -11.946 1.783 -2.219 1.00 0.96 H new ATOM 0 HA ILE A 29 -14.344 0.319 -3.196 1.00 1.11 H new ATOM 0 HB ILE A 29 -11.758 -0.308 -1.733 1.00 1.18 H new ATOM 0 HG12 ILE A 29 -12.964 -1.639 -4.136 1.00 1.19 H new ATOM 0 HG13 ILE A 29 -12.047 -0.154 -4.293 1.00 1.19 H new ATOM 0 HG21 ILE A 29 -12.598 -2.592 -1.539 1.00 1.46 H new ATOM 0 HG22 ILE A 29 -13.622 -1.451 -0.636 1.00 1.46 H new ATOM 0 HG23 ILE A 29 -14.162 -2.076 -2.212 1.00 1.46 H new ATOM 0 HD11 ILE A 29 -10.586 -2.118 -4.564 1.00 1.29 H new ATOM 0 HD12 ILE A 29 -10.134 -1.194 -3.111 1.00 1.29 H new ATOM 0 HD13 ILE A 29 -11.065 -2.702 -2.952 1.00 1.29 H new ATOM 460 N LYS A 30 -13.714 1.432 -0.308 1.00 1.36 N ATOM 461 CA LYS A 30 -14.307 1.656 0.986 1.00 1.66 C ATOM 462 C LYS A 30 -15.494 2.561 0.868 1.00 1.74 C ATOM 463 O LYS A 30 -16.474 2.421 1.485 1.00 2.02 O ATOM 464 CB LYS A 30 -13.266 2.253 1.887 1.00 1.79 C ATOM 465 CG LYS A 30 -13.610 2.270 3.049 1.00 2.22 C ATOM 466 CD LYS A 30 -13.603 2.482 3.657 1.00 2.72 C ATOM 467 CE LYS A 30 -13.422 2.545 4.655 1.00 3.08 C ATOM 468 NZ LYS A 30 -13.357 2.337 5.488 1.00 3.54 N ATOM 0 H LYS A 30 -12.824 1.904 -0.469 1.00 1.36 H new ATOM 0 HA LYS A 30 -14.655 0.712 1.406 1.00 1.66 H new ATOM 0 HB2 LYS A 30 -12.341 1.684 1.794 1.00 1.79 H new ATOM 0 HB3 LYS A 30 -13.049 3.270 1.561 1.00 1.79 H new ATOM 0 HG2 LYS A 30 -14.681 2.375 2.876 1.00 2.22 H new ATOM 0 HG3 LYS A 30 -13.424 1.218 3.265 1.00 2.22 H new ATOM 0 HD2 LYS A 30 -13.204 3.468 3.418 1.00 2.72 H new ATOM 0 HD3 LYS A 30 -14.685 2.587 3.742 1.00 2.72 H new ATOM 0 HE2 LYS A 30 -12.392 2.887 4.553 1.00 3.08 H new ATOM 0 HE3 LYS A 30 -14.037 3.430 4.817 1.00 3.08 H new ATOM 0 HZ1 LYS A 30 -13.455 3.194 6.069 1.00 3.54 H new ATOM 0 HZ2 LYS A 30 -14.108 1.663 5.737 1.00 3.54 H new ATOM 0 HZ3 LYS A 30 -12.429 1.903 5.666 1.00 3.54 H new ATOM 482 N GLN A 31 -15.418 3.490 0.089 1.00 1.59 N ATOM 483 CA GLN A 31 -16.552 4.394 -0.047 1.00 1.75 C ATOM 484 C GLN A 31 -17.661 3.830 -0.680 1.00 1.48 C ATOM 485 O GLN A 31 -18.786 4.165 -0.444 1.00 1.59 O ATOM 486 CB GLN A 31 -16.151 5.488 -0.735 1.00 1.92 C ATOM 487 CG GLN A 31 -16.288 5.317 -2.044 1.00 1.74 C ATOM 488 CD GLN A 31 -17.586 5.856 -2.282 1.00 1.82 C ATOM 489 OE1 GLN A 31 -18.330 5.535 -2.156 1.00 2.13 O ATOM 490 NE2 GLN A 31 -17.892 6.667 -2.624 1.00 2.07 N ATOM 0 H GLN A 31 -14.611 3.703 -0.497 1.00 1.59 H new ATOM 0 HA GLN A 31 -16.878 4.645 0.962 1.00 1.75 H new ATOM 0 HB2 GLN A 31 -16.734 6.353 -0.417 1.00 1.92 H new ATOM 0 HB3 GLN A 31 -15.108 5.703 -0.502 1.00 1.92 H new ATOM 0 HG2 GLN A 31 -15.518 5.845 -2.607 1.00 1.74 H new ATOM 0 HG3 GLN A 31 -16.225 4.266 -2.326 1.00 1.74 H new ATOM 0 HE21 GLN A 31 -17.225 7.382 -2.915 1.00 2.07 H new ATOM 0 HE22 GLN A 31 -18.894 6.840 -2.707 1.00 2.07 H new ATOM 499 N SER A 32 -17.352 2.975 -1.479 1.00 1.28 N ATOM 500 CA SER A 32 -18.390 2.395 -2.108 1.00 1.42 C ATOM 501 C SER A 32 -18.627 1.368 -1.561 1.00 2.03 C ATOM 502 O SER A 32 -19.536 0.871 -1.783 1.00 2.45 O ATOM 503 CB SER A 32 -17.951 2.168 -3.183 1.00 1.72 C ATOM 504 OG SER A 32 -19.044 1.866 -3.777 1.00 2.21 O ATOM 0 H SER A 32 -16.413 2.657 -1.719 1.00 1.28 H new ATOM 0 HA SER A 32 -19.298 2.997 -2.127 1.00 1.42 H new ATOM 0 HB2 SER A 32 -17.453 3.030 -3.627 1.00 1.72 H new ATOM 0 HB3 SER A 32 -17.231 1.350 -3.181 1.00 1.72 H new ATOM 0 HG SER A 32 -19.762 1.776 -3.116 1.00 2.21 H new ATOM 510 N GLU A 33 -17.816 1.052 -0.851 1.00 2.32 N ATOM 511 CA GLU A 33 -17.980 0.073 -0.288 1.00 3.16 C ATOM 512 C GLU A 33 -17.796 -1.171 0.109 1.00 2.48 C ATOM 513 O GLU A 33 -17.688 -2.008 0.629 1.00 3.08 O ATOM 514 CB GLU A 33 -18.355 0.082 -0.442 1.00 4.25 C ATOM 515 CG GLU A 33 -18.582 1.088 -1.028 1.00 4.84 C ATOM 516 CD GLU A 33 -19.065 0.934 -0.896 1.00 6.21 C ATOM 517 OE1 GLU A 33 -19.227 0.752 -0.745 1.00 6.75 O ATOM 518 OE2 GLU A 33 -19.265 1.002 -0.947 1.00 6.89 O ATOM 0 H GLU A 33 -16.948 1.552 -0.659 1.00 2.32 H new ATOM 0 HA GLU A 33 -17.169 0.153 0.435 1.00 3.16 H new ATOM 0 HB2 GLU A 33 -18.488 -0.765 -1.115 1.00 4.25 H new ATOM 0 HB3 GLU A 33 -19.078 -0.036 0.365 1.00 4.25 H new ATOM 0 HG2 GLU A 33 -18.215 2.017 -0.591 1.00 4.84 H new ATOM 0 HG3 GLU A 33 -18.337 1.116 -2.090 1.00 4.84 H new ATOM 525 N PHE A 34 -17.745 -1.293 -0.131 1.00 1.35 N ATOM 526 CA PHE A 34 -17.544 -2.479 0.200 1.00 0.92 C ATOM 527 C PHE A 34 -18.381 -2.998 1.088 1.00 0.97 C ATOM 528 O PHE A 34 -17.995 -3.329 1.976 1.00 1.31 O ATOM 529 CB PHE A 34 -16.278 -2.432 0.563 1.00 1.19 C ATOM 530 CG PHE A 34 -15.887 -3.716 1.001 1.00 1.48 C ATOM 531 CD1 PHE A 34 -15.988 -4.234 0.968 1.00 2.47 C ATOM 532 CD2 PHE A 34 -15.422 -4.386 1.441 1.00 1.41 C ATOM 533 CE1 PHE A 34 -15.626 -5.425 1.374 1.00 2.86 C ATOM 534 CE2 PHE A 34 -15.059 -5.577 1.847 1.00 1.69 C ATOM 535 CZ PHE A 34 -15.161 -6.097 1.814 1.00 2.26 C ATOM 0 HA PHE A 34 -17.744 -3.185 -0.606 1.00 0.92 H new ATOM 0 HB2 PHE A 34 -15.656 -2.112 -0.273 1.00 1.19 H new ATOM 0 HB3 PHE A 34 -16.140 -1.702 1.361 1.00 1.19 H new ATOM 0 HD1 PHE A 34 -16.827 -4.360 0.300 1.00 2.47 H new ATOM 0 HD2 PHE A 34 -14.698 -3.785 1.972 1.00 1.41 H new ATOM 0 HE1 PHE A 34 -16.351 -6.025 0.844 1.00 2.86 H new ATOM 0 HE2 PHE A 34 -14.219 -5.452 2.514 1.00 1.69 H new ATOM 0 HZ PHE A 34 -14.974 -7.131 2.064 1.00 2.26 H new ATOM 545 N PRO A 35 -19.511 -3.050 0.826 1.00 1.23 N ATOM 546 CA PRO A 35 -20.431 -3.521 1.589 1.00 1.74 C ATOM 547 C PRO A 35 -20.565 -4.830 1.662 1.00 1.76 C ATOM 548 O PRO A 35 -21.034 -5.334 2.140 1.00 2.41 O ATOM 549 CB PRO A 35 -21.547 -3.075 1.098 1.00 2.22 C ATOM 550 CG PRO A 35 -21.320 -2.796 -0.110 1.00 2.09 C ATOM 551 CD PRO A 35 -19.977 -2.639 -0.250 1.00 1.52 C ATOM 0 HA PRO A 35 -20.161 -3.209 2.598 1.00 1.74 H new ATOM 0 HB2 PRO A 35 -22.335 -3.824 1.182 1.00 2.22 H new ATOM 0 HB3 PRO A 35 -21.886 -2.194 1.643 1.00 2.22 H new ATOM 0 HG2 PRO A 35 -21.683 -3.591 -0.761 1.00 2.09 H new ATOM 0 HG3 PRO A 35 -21.844 -1.885 -0.398 1.00 2.09 H new ATOM 0 HD2 PRO A 35 -19.594 -3.212 -1.095 1.00 1.52 H new ATOM 0 HD3 PRO A 35 -19.714 -1.596 -0.426 1.00 1.52 H new ATOM 559 N ALA A 36 -20.159 -5.383 1.192 1.00 1.59 N ATOM 560 CA ALA A 36 -20.267 -6.657 1.234 1.00 2.08 C ATOM 561 C ALA A 36 -20.916 -7.197 1.714 1.00 2.33 C ATOM 562 O ALA A 36 -20.890 -7.523 2.014 1.00 2.90 O ATOM 563 CB ALA A 36 -19.507 -6.831 1.501 1.00 2.98 C ATOM 0 HA ALA A 36 -20.684 -6.939 0.267 1.00 2.08 H new ATOM 0 HB1 ALA A 36 -19.396 -7.910 1.605 1.00 2.98 H new ATOM 0 HB2 ALA A 36 -18.775 -6.458 0.784 1.00 2.98 H new ATOM 0 HB3 ALA A 36 -19.343 -6.355 2.468 1.00 2.98 H new ATOM 569 N LYS A 37 -21.499 -7.292 1.790 1.00 2.65 N ATOM 570 CA LYS A 37 -22.148 -7.809 2.249 1.00 3.43 C ATOM 571 C LYS A 37 -22.323 -8.716 2.277 1.00 3.64 C ATOM 572 O LYS A 37 -22.208 -9.007 2.316 1.00 4.26 O ATOM 573 CB LYS A 37 -22.761 -7.896 2.218 1.00 4.15 C ATOM 574 CG LYS A 37 -23.439 -8.461 2.678 1.00 5.04 C ATOM 575 CD LYS A 37 -23.942 -8.117 2.706 1.00 5.87 C ATOM 576 CE LYS A 37 -24.284 -8.311 3.027 1.00 6.76 C ATOM 577 NZ LYS A 37 -24.459 -8.376 2.805 1.00 7.59 N ATOM 0 HA LYS A 37 -21.557 -7.119 2.852 1.00 3.43 H new ATOM 0 HB2 LYS A 37 -23.152 -6.889 2.363 1.00 4.15 H new ATOM 0 HB3 LYS A 37 -22.913 -8.149 1.169 1.00 4.15 H new ATOM 0 HG2 LYS A 37 -23.623 -9.383 2.126 1.00 5.04 H new ATOM 0 HG3 LYS A 37 -23.102 -8.748 3.674 1.00 5.04 H new ATOM 0 HD2 LYS A 37 -23.676 -7.108 3.023 1.00 5.87 H new ATOM 0 HD3 LYS A 37 -24.382 -8.033 1.712 1.00 5.87 H new ATOM 0 HE2 LYS A 37 -23.936 -9.170 3.601 1.00 6.76 H new ATOM 0 HE3 LYS A 37 -24.697 -7.598 3.740 1.00 6.76 H new ATOM 0 HZ1 LYS A 37 -25.324 -8.827 3.165 1.00 7.59 H new ATOM 0 HZ2 LYS A 37 -24.709 -7.506 2.294 1.00 7.59 H new ATOM 0 HZ3 LYS A 37 -23.972 -9.029 2.159 1.00 7.59 H new ATOM 591 N THR A 38 -22.601 -9.166 2.259 1.00 3.64 N ATOM 592 CA THR A 38 -22.783 -10.053 2.284 1.00 4.30 C ATOM 593 C THR A 38 -22.942 -10.522 2.177 1.00 4.57 C ATOM 594 O THR A 38 -23.347 -10.611 1.877 1.00 4.72 O ATOM 595 CB THR A 38 -23.076 -10.375 2.374 1.00 4.89 C ATOM 596 OG1 THR A 38 -23.283 -9.984 2.555 1.00 5.22 O ATOM 597 CG2 THR A 38 -22.863 -10.932 2.716 1.00 5.43 C ATOM 598 OXT THR A 38 -22.656 -10.785 2.397 1.00 5.05 O ATOM 0 HA THR A 38 -21.961 -9.339 2.323 1.00 4.30 H new ATOM 0 HB THR A 38 -23.593 -11.081 1.724 1.00 4.89 H new ATOM 0 HG21 THR A 38 -23.700 -11.617 2.852 1.00 5.43 H new ATOM 0 HG22 THR A 38 -22.076 -11.429 2.148 1.00 5.43 H new ATOM 0 HG23 THR A 38 -22.475 -10.635 3.690 1.00 5.43 H new TER 606 THR A 38