USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=6 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+ 127:sc= 0.0541 (180deg=0) USER MOD Single : A 5 SER OG : rot 91:sc= 0.193 USER MOD Single : A 6 SER OG : rot 68:sc= 1.09 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= -0.0426 K(o=-0.043,f=-2!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -8.08! C(o=-8.1!,f=-12!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -23.804 19.141 3.562 1.00 0.00 N ATOM 2 CA ALA A 1 -22.571 18.448 4.030 1.00 0.00 C ATOM 3 C ALA A 1 -22.380 17.152 3.237 1.00 0.00 C ATOM 4 O ALA A 1 -23.339 16.548 2.800 1.00 0.00 O ATOM 5 CB ALA A 1 -22.705 18.120 5.519 1.00 0.00 C ATOM 0 H1 ALA A 1 -24.417 19.346 4.377 1.00 0.00 H new ATOM 0 H2 ALA A 1 -23.544 20.031 3.091 1.00 0.00 H new ATOM 0 H3 ALA A 1 -24.312 18.530 2.891 1.00 0.00 H new ATOM 0 HA ALA A 1 -21.709 19.097 3.876 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -21.803 17.613 5.862 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -22.840 19.042 6.084 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -23.567 17.471 5.672 1.00 0.00 H new ATOM 13 N PRO A 2 -21.140 16.764 3.076 1.00 0.00 N ATOM 14 CA PRO A 2 -20.782 15.539 2.338 1.00 0.00 C ATOM 15 C PRO A 2 -21.036 14.301 3.204 1.00 0.00 C ATOM 16 O PRO A 2 -20.327 14.042 4.156 1.00 0.00 O ATOM 17 CB PRO A 2 -19.286 15.710 2.055 1.00 0.00 C ATOM 18 CG PRO A 2 -18.752 16.708 3.109 1.00 0.00 C ATOM 19 CD PRO A 2 -19.984 17.511 3.615 1.00 0.00 C ATOM 0 HA PRO A 2 -21.368 15.400 1.429 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -18.766 14.755 2.126 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -19.123 16.087 1.045 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -18.266 16.182 3.931 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -18.007 17.373 2.672 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -20.011 17.558 4.704 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -19.968 18.539 3.252 1.00 0.00 H new ATOM 27 N ASP A 3 -22.042 13.536 2.880 1.00 0.00 N ATOM 28 CA ASP A 3 -22.340 12.317 3.683 1.00 0.00 C ATOM 29 C ASP A 3 -21.362 11.203 3.304 1.00 0.00 C ATOM 30 O ASP A 3 -20.666 11.287 2.311 1.00 0.00 O ATOM 31 CB ASP A 3 -23.771 11.858 3.401 1.00 0.00 C ATOM 32 CG ASP A 3 -24.062 10.578 4.186 1.00 0.00 C ATOM 33 OD1 ASP A 3 -23.941 10.610 5.400 1.00 0.00 O ATOM 34 OD2 ASP A 3 -24.401 9.587 3.561 1.00 0.00 O ATOM 0 H ASP A 3 -22.670 13.702 2.094 1.00 0.00 H new ATOM 0 HA ASP A 3 -22.234 12.546 4.743 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -24.477 12.639 3.684 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -23.903 11.680 2.334 1.00 0.00 H new ATOM 39 N VAL A 4 -21.304 10.160 4.086 1.00 0.00 N ATOM 40 CA VAL A 4 -20.371 9.042 3.769 1.00 0.00 C ATOM 41 C VAL A 4 -20.841 8.329 2.499 1.00 0.00 C ATOM 42 O VAL A 4 -20.158 7.476 1.968 1.00 0.00 O ATOM 43 CB VAL A 4 -20.350 8.050 4.933 1.00 0.00 C ATOM 44 CG1 VAL A 4 -21.719 7.380 5.059 1.00 0.00 C ATOM 45 CG2 VAL A 4 -19.283 6.984 4.673 1.00 0.00 C ATOM 0 H VAL A 4 -21.862 10.034 4.930 1.00 0.00 H new ATOM 0 HA VAL A 4 -19.368 9.439 3.612 1.00 0.00 H new ATOM 0 HB VAL A 4 -20.119 8.579 5.857 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -21.703 6.673 5.889 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -22.480 8.139 5.243 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -21.951 6.850 4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -19.267 6.276 5.502 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -19.515 6.455 3.748 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -18.307 7.461 4.584 1.00 0.00 H new ATOM 55 N SER A 5 -21.999 8.672 2.006 1.00 0.00 N ATOM 56 CA SER A 5 -22.506 8.013 0.770 1.00 0.00 C ATOM 57 C SER A 5 -21.993 8.772 -0.455 1.00 0.00 C ATOM 58 O SER A 5 -22.710 8.975 -1.415 1.00 0.00 O ATOM 59 CB SER A 5 -24.035 8.024 0.775 1.00 0.00 C ATOM 60 OG SER A 5 -24.507 7.149 1.791 1.00 0.00 O ATOM 0 H SER A 5 -22.616 9.380 2.405 1.00 0.00 H new ATOM 0 HA SER A 5 -22.153 6.982 0.735 1.00 0.00 H new ATOM 0 HB2 SER A 5 -24.402 9.035 0.950 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.416 7.710 -0.197 1.00 0.00 H new ATOM 0 HG SER A 5 -24.624 7.650 2.625 1.00 0.00 H new ATOM 66 N SER A 6 -20.753 9.182 -0.426 1.00 0.00 N ATOM 67 CA SER A 6 -20.172 9.923 -1.578 1.00 0.00 C ATOM 68 C SER A 6 -18.949 10.709 -1.106 1.00 0.00 C ATOM 69 O SER A 6 -18.728 11.835 -1.508 1.00 0.00 O ATOM 70 CB SER A 6 -21.207 10.890 -2.155 1.00 0.00 C ATOM 71 OG SER A 6 -21.832 10.291 -3.282 1.00 0.00 O ATOM 0 H SER A 6 -20.114 9.033 0.355 1.00 0.00 H new ATOM 0 HA SER A 6 -19.879 9.213 -2.351 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.953 11.136 -1.399 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.727 11.824 -2.445 1.00 0.00 H new ATOM 0 HG SER A 6 -22.381 9.535 -2.988 1.00 0.00 H new ATOM 77 N ALA A 7 -18.152 10.124 -0.256 1.00 0.00 N ATOM 78 CA ALA A 7 -16.942 10.835 0.244 1.00 0.00 C ATOM 79 C ALA A 7 -15.880 9.811 0.646 1.00 0.00 C ATOM 80 O ALA A 7 -15.020 10.079 1.462 1.00 0.00 O ATOM 81 CB ALA A 7 -17.315 11.686 1.458 1.00 0.00 C ATOM 0 H ALA A 7 -18.286 9.183 0.115 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.548 11.479 -0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.430 12.206 1.824 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.072 12.416 1.172 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.709 11.044 2.245 1.00 0.00 H new ATOM 87 N LEU A 8 -15.934 8.640 0.078 1.00 0.00 N ATOM 88 CA LEU A 8 -14.929 7.595 0.423 1.00 0.00 C ATOM 89 C LEU A 8 -14.234 7.112 -0.853 1.00 0.00 C ATOM 90 O LEU A 8 -13.339 6.292 -0.810 1.00 0.00 O ATOM 91 CB LEU A 8 -15.633 6.415 1.097 1.00 0.00 C ATOM 92 CG LEU A 8 -15.987 6.788 2.537 1.00 0.00 C ATOM 93 CD1 LEU A 8 -16.835 5.676 3.159 1.00 0.00 C ATOM 94 CD2 LEU A 8 -14.702 6.962 3.349 1.00 0.00 C ATOM 0 H LEU A 8 -16.631 8.360 -0.612 1.00 0.00 H new ATOM 0 HA LEU A 8 -14.188 8.015 1.103 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -16.536 6.153 0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -14.987 5.537 1.086 1.00 0.00 H new ATOM 0 HG LEU A 8 -16.550 7.721 2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -17.087 5.942 4.186 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -17.751 5.550 2.581 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -16.272 4.743 3.154 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -14.954 7.228 4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -14.139 6.029 3.343 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -14.097 7.754 2.907 1.00 0.00 H new ATOM 106 N ASP A 9 -14.637 7.614 -1.988 1.00 0.00 N ATOM 107 CA ASP A 9 -14.001 7.186 -3.263 1.00 0.00 C ATOM 108 C ASP A 9 -12.588 7.762 -3.346 1.00 0.00 C ATOM 109 O ASP A 9 -11.736 7.248 -4.043 1.00 0.00 O ATOM 110 CB ASP A 9 -14.833 7.710 -4.429 1.00 0.00 C ATOM 111 CG ASP A 9 -14.271 7.170 -5.746 1.00 0.00 C ATOM 112 OD1 ASP A 9 -13.251 7.676 -6.184 1.00 0.00 O ATOM 113 OD2 ASP A 9 -14.871 6.259 -6.294 1.00 0.00 O ATOM 0 H ASP A 9 -15.382 8.304 -2.086 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.949 6.098 -3.304 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -15.873 7.404 -4.313 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -14.821 8.800 -4.437 1.00 0.00 H new ATOM 118 N LYS A 10 -12.333 8.825 -2.636 1.00 0.00 N ATOM 119 CA LYS A 10 -10.977 9.436 -2.667 1.00 0.00 C ATOM 120 C LYS A 10 -10.019 8.566 -1.858 1.00 0.00 C ATOM 121 O LYS A 10 -9.056 8.034 -2.373 1.00 0.00 O ATOM 122 CB LYS A 10 -11.040 10.830 -2.043 1.00 0.00 C ATOM 123 CG LYS A 10 -11.089 11.885 -3.149 1.00 0.00 C ATOM 124 CD LYS A 10 -9.820 12.738 -3.098 1.00 0.00 C ATOM 125 CE LYS A 10 -9.607 13.418 -4.452 1.00 0.00 C ATOM 126 NZ LYS A 10 -10.350 14.710 -4.481 1.00 0.00 N ATOM 0 H LYS A 10 -13.008 9.298 -2.034 1.00 0.00 H new ATOM 0 HA LYS A 10 -10.628 9.510 -3.697 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -11.920 10.915 -1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.170 10.995 -1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.177 11.403 -4.123 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.969 12.516 -3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.905 13.488 -2.312 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.960 12.115 -2.853 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.544 13.593 -4.620 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.954 12.769 -5.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.206 15.173 -5.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.364 14.530 -4.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.999 15.329 -3.723 1.00 0.00 H new ATOM 140 N LEU A 11 -10.279 8.421 -0.590 1.00 0.00 N ATOM 141 CA LEU A 11 -9.388 7.585 0.264 1.00 0.00 C ATOM 142 C LEU A 11 -9.260 6.187 -0.344 1.00 0.00 C ATOM 143 O LEU A 11 -8.178 5.646 -0.444 1.00 0.00 O ATOM 144 CB LEU A 11 -9.979 7.488 1.675 1.00 0.00 C ATOM 145 CG LEU A 11 -9.087 6.614 2.566 1.00 0.00 C ATOM 146 CD1 LEU A 11 -9.329 5.138 2.248 1.00 0.00 C ATOM 147 CD2 LEU A 11 -7.613 6.953 2.321 1.00 0.00 C ATOM 0 H LEU A 11 -11.071 8.845 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.400 8.042 0.319 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.072 8.484 2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.983 7.066 1.628 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.332 6.806 3.611 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.694 4.520 2.883 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.375 4.893 2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.091 4.948 1.201 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.985 6.329 2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.366 6.769 1.275 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.437 8.003 2.556 1.00 0.00 H new ATOM 159 N LYS A 12 -10.349 5.595 -0.754 1.00 0.00 N ATOM 160 CA LYS A 12 -10.264 4.238 -1.358 1.00 0.00 C ATOM 161 C LYS A 12 -9.226 4.262 -2.478 1.00 0.00 C ATOM 162 O LYS A 12 -8.521 3.300 -2.709 1.00 0.00 O ATOM 163 CB LYS A 12 -11.627 3.845 -1.928 1.00 0.00 C ATOM 164 CG LYS A 12 -11.544 2.442 -2.531 1.00 0.00 C ATOM 165 CD LYS A 12 -12.892 2.073 -3.155 1.00 0.00 C ATOM 166 CE LYS A 12 -12.668 1.112 -4.324 1.00 0.00 C ATOM 167 NZ LYS A 12 -12.575 1.887 -5.594 1.00 0.00 N ATOM 0 H LYS A 12 -11.287 5.991 -0.697 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.973 3.511 -0.600 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.382 3.870 -1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.935 4.562 -2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.759 2.405 -3.287 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.278 1.719 -1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.536 1.609 -2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.402 2.972 -3.502 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.754 0.539 -4.168 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.487 0.396 -4.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.423 1.234 -6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.458 2.415 -5.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.779 2.554 -5.536 1.00 0.00 H new ATOM 181 N GLU A 13 -9.123 5.363 -3.168 1.00 0.00 N ATOM 182 CA GLU A 13 -8.127 5.465 -4.268 1.00 0.00 C ATOM 183 C GLU A 13 -6.730 5.632 -3.664 1.00 0.00 C ATOM 184 O GLU A 13 -5.747 5.173 -4.210 1.00 0.00 O ATOM 185 CB GLU A 13 -8.454 6.678 -5.142 1.00 0.00 C ATOM 186 CG GLU A 13 -7.515 6.706 -6.349 1.00 0.00 C ATOM 187 CD GLU A 13 -7.474 8.119 -6.932 1.00 0.00 C ATOM 188 OE1 GLU A 13 -8.442 8.506 -7.566 1.00 0.00 O ATOM 189 OE2 GLU A 13 -6.475 8.792 -6.735 1.00 0.00 O ATOM 0 H GLU A 13 -9.688 6.199 -3.016 1.00 0.00 H new ATOM 0 HA GLU A 13 -8.159 4.562 -4.878 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -9.491 6.630 -5.475 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.347 7.596 -4.564 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.514 6.395 -6.051 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.857 5.999 -7.105 1.00 0.00 H new ATOM 196 N PHE A 14 -6.637 6.291 -2.539 1.00 0.00 N ATOM 197 CA PHE A 14 -5.307 6.494 -1.900 1.00 0.00 C ATOM 198 C PHE A 14 -4.718 5.144 -1.485 1.00 0.00 C ATOM 199 O PHE A 14 -3.541 4.893 -1.650 1.00 0.00 O ATOM 200 CB PHE A 14 -5.463 7.381 -0.664 1.00 0.00 C ATOM 201 CG PHE A 14 -4.114 7.580 -0.014 1.00 0.00 C ATOM 202 CD1 PHE A 14 -3.029 8.030 -0.777 1.00 0.00 C ATOM 203 CD2 PHE A 14 -3.948 7.314 1.350 1.00 0.00 C ATOM 204 CE1 PHE A 14 -1.779 8.215 -0.174 1.00 0.00 C ATOM 205 CE2 PHE A 14 -2.698 7.499 1.952 1.00 0.00 C ATOM 206 CZ PHE A 14 -1.613 7.949 1.190 1.00 0.00 C ATOM 0 H PHE A 14 -7.426 6.697 -2.036 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.638 6.975 -2.613 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -5.889 8.344 -0.946 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.155 6.921 0.042 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -3.157 8.234 -1.830 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -4.784 6.966 1.938 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.942 8.563 -0.762 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.570 7.295 3.005 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.648 8.091 1.655 1.00 0.00 H new ATOM 216 N GLY A 15 -5.527 4.271 -0.952 1.00 0.00 N ATOM 217 CA GLY A 15 -5.011 2.938 -0.532 1.00 0.00 C ATOM 218 C GLY A 15 -4.969 2.010 -1.747 1.00 0.00 C ATOM 219 O GLY A 15 -4.669 0.838 -1.640 1.00 0.00 O ATOM 0 H GLY A 15 -6.522 4.423 -0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.015 3.039 -0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.651 2.514 0.242 1.00 0.00 H new ATOM 223 N ASN A 16 -5.282 2.529 -2.900 1.00 0.00 N ATOM 224 CA ASN A 16 -5.278 1.702 -4.127 1.00 0.00 C ATOM 225 C ASN A 16 -3.980 1.932 -4.909 1.00 0.00 C ATOM 226 O ASN A 16 -3.227 1.015 -5.167 1.00 0.00 O ATOM 227 CB ASN A 16 -6.471 2.111 -4.985 1.00 0.00 C ATOM 228 CG ASN A 16 -6.763 1.022 -6.018 1.00 0.00 C ATOM 229 OD1 ASN A 16 -6.007 0.081 -6.157 1.00 0.00 O ATOM 230 ND2 ASN A 16 -7.836 1.110 -6.756 1.00 0.00 N ATOM 0 H ASN A 16 -5.543 3.505 -3.041 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.345 0.646 -3.864 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.346 2.272 -4.355 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.263 3.055 -5.488 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.039 0.389 -7.449 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.471 1.900 -6.640 1.00 0.00 H new ATOM 237 N THR A 17 -3.721 3.151 -5.294 1.00 0.00 N ATOM 238 CA THR A 17 -2.483 3.456 -6.066 1.00 0.00 C ATOM 239 C THR A 17 -1.240 3.076 -5.237 1.00 0.00 C ATOM 240 O THR A 17 -1.155 1.977 -4.728 1.00 0.00 O ATOM 241 CB THR A 17 -2.488 4.950 -6.417 1.00 0.00 C ATOM 242 OG1 THR A 17 -1.387 5.249 -7.266 1.00 0.00 O ATOM 243 CG2 THR A 17 -2.405 5.785 -5.136 1.00 0.00 C ATOM 0 H THR A 17 -4.319 3.956 -5.105 1.00 0.00 H new ATOM 0 HA THR A 17 -2.452 2.874 -6.987 1.00 0.00 H new ATOM 0 HB THR A 17 -3.414 5.193 -6.938 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.395 6.203 -7.489 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.409 6.845 -5.391 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.262 5.562 -4.500 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.485 5.544 -4.603 1.00 0.00 H new ATOM 251 N LEU A 18 -0.280 3.967 -5.122 1.00 0.00 N ATOM 252 CA LEU A 18 0.976 3.690 -4.352 1.00 0.00 C ATOM 253 C LEU A 18 0.767 2.601 -3.291 1.00 0.00 C ATOM 254 O LEU A 18 1.593 1.737 -3.132 1.00 0.00 O ATOM 255 CB LEU A 18 1.427 4.986 -3.671 1.00 0.00 C ATOM 256 CG LEU A 18 2.495 4.681 -2.618 1.00 0.00 C ATOM 257 CD1 LEU A 18 3.359 5.923 -2.393 1.00 0.00 C ATOM 258 CD2 LEU A 18 1.816 4.289 -1.303 1.00 0.00 C ATOM 0 H LEU A 18 -0.317 4.896 -5.540 1.00 0.00 H new ATOM 0 HA LEU A 18 1.735 3.331 -5.047 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.824 5.677 -4.414 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.573 5.477 -3.203 1.00 0.00 H new ATOM 0 HG LEU A 18 3.122 3.859 -2.964 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.120 5.706 -1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.842 6.205 -3.329 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.732 6.745 -2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.576 4.071 -0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.189 5.111 -0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.199 3.405 -1.462 1.00 0.00 H new ATOM 270 N GLU A 19 -0.313 2.636 -2.560 1.00 0.00 N ATOM 271 CA GLU A 19 -0.535 1.591 -1.512 1.00 0.00 C ATOM 272 C GLU A 19 -0.293 0.196 -2.095 1.00 0.00 C ATOM 273 O GLU A 19 0.645 -0.483 -1.731 1.00 0.00 O ATOM 274 CB GLU A 19 -1.970 1.679 -0.994 1.00 0.00 C ATOM 275 CG GLU A 19 -1.992 1.337 0.497 1.00 0.00 C ATOM 276 CD GLU A 19 -3.430 1.053 0.937 1.00 0.00 C ATOM 277 OE1 GLU A 19 -3.972 0.047 0.509 1.00 0.00 O ATOM 278 OE2 GLU A 19 -3.964 1.846 1.694 1.00 0.00 O ATOM 0 H GLU A 19 -1.049 3.337 -2.639 1.00 0.00 H new ATOM 0 HA GLU A 19 0.163 1.762 -0.693 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.366 2.682 -1.155 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.611 0.991 -1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.363 0.468 0.690 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.580 2.163 1.076 1.00 0.00 H new ATOM 285 N ASP A 20 -1.134 -0.242 -2.987 1.00 0.00 N ATOM 286 CA ASP A 20 -0.945 -1.598 -3.581 1.00 0.00 C ATOM 287 C ASP A 20 0.518 -1.767 -3.989 1.00 0.00 C ATOM 288 O ASP A 20 1.043 -2.862 -4.032 1.00 0.00 O ATOM 289 CB ASP A 20 -1.839 -1.749 -4.812 1.00 0.00 C ATOM 290 CG ASP A 20 -2.591 -3.079 -4.738 1.00 0.00 C ATOM 291 OD1 ASP A 20 -2.813 -3.551 -3.636 1.00 0.00 O ATOM 292 OD2 ASP A 20 -2.933 -3.603 -5.786 1.00 0.00 O ATOM 0 H ASP A 20 -1.942 0.276 -3.331 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.213 -2.359 -2.848 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.547 -0.922 -4.864 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.236 -1.710 -5.719 1.00 0.00 H new ATOM 297 N LYS A 21 1.178 -0.684 -4.287 1.00 0.00 N ATOM 298 CA LYS A 21 2.612 -0.762 -4.692 1.00 0.00 C ATOM 299 C LYS A 21 3.460 -1.127 -3.472 1.00 0.00 C ATOM 300 O LYS A 21 4.322 -1.981 -3.530 1.00 0.00 O ATOM 301 CB LYS A 21 3.061 0.596 -5.247 1.00 0.00 C ATOM 302 CG LYS A 21 4.401 0.436 -5.967 1.00 0.00 C ATOM 303 CD LYS A 21 5.419 1.413 -5.374 1.00 0.00 C ATOM 304 CE LYS A 21 5.911 2.363 -6.467 1.00 0.00 C ATOM 305 NZ LYS A 21 7.342 2.077 -6.767 1.00 0.00 N ATOM 0 H LYS A 21 0.786 0.257 -4.268 1.00 0.00 H new ATOM 0 HA LYS A 21 2.736 -1.523 -5.462 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.311 0.985 -5.935 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.156 1.319 -4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.761 -0.588 -5.864 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.278 0.625 -7.033 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.964 1.980 -4.562 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.260 0.865 -4.948 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.308 2.242 -7.367 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.796 3.397 -6.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.677 2.723 -7.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.911 2.214 -5.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.439 1.094 -7.093 1.00 0.00 H new ATOM 319 N ALA A 22 3.207 -0.490 -2.366 1.00 0.00 N ATOM 320 CA ALA A 22 3.971 -0.790 -1.128 1.00 0.00 C ATOM 321 C ALA A 22 3.889 -2.287 -0.856 1.00 0.00 C ATOM 322 O ALA A 22 4.878 -2.938 -0.581 1.00 0.00 O ATOM 323 CB ALA A 22 3.354 -0.015 0.040 1.00 0.00 C ATOM 0 H ALA A 22 2.495 0.234 -2.267 1.00 0.00 H new ATOM 0 HA ALA A 22 5.014 -0.495 -1.244 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.909 -0.230 0.953 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.398 1.054 -0.169 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.314 -0.317 0.168 1.00 0.00 H new ATOM 329 N TRP A 23 2.715 -2.841 -0.949 1.00 0.00 N ATOM 330 CA TRP A 23 2.551 -4.284 -0.722 1.00 0.00 C ATOM 331 C TRP A 23 3.246 -5.035 -1.856 1.00 0.00 C ATOM 332 O TRP A 23 3.787 -6.107 -1.670 1.00 0.00 O ATOM 333 CB TRP A 23 1.061 -4.581 -0.734 1.00 0.00 C ATOM 334 CG TRP A 23 0.607 -4.900 0.647 1.00 0.00 C ATOM 335 CD1 TRP A 23 0.111 -4.005 1.529 1.00 0.00 C ATOM 336 CD2 TRP A 23 0.603 -6.184 1.315 1.00 0.00 C ATOM 337 NE1 TRP A 23 -0.202 -4.668 2.704 1.00 0.00 N ATOM 338 CE2 TRP A 23 0.085 -6.018 2.619 1.00 0.00 C ATOM 339 CE3 TRP A 23 0.997 -7.464 0.911 1.00 0.00 C ATOM 340 CZ2 TRP A 23 -0.038 -7.095 3.497 1.00 0.00 C ATOM 341 CZ3 TRP A 23 0.878 -8.555 1.788 1.00 0.00 C ATOM 342 CH2 TRP A 23 0.360 -8.370 3.080 1.00 0.00 C ATOM 0 H TRP A 23 1.856 -2.341 -1.176 1.00 0.00 H new ATOM 0 HA TRP A 23 2.986 -4.593 0.228 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.511 -3.722 -1.120 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.852 -5.418 -1.400 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.020 -2.948 1.348 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.595 -4.216 3.530 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.395 -7.614 -0.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.437 -6.946 4.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.186 -9.539 1.467 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.269 -9.211 3.751 1.00 0.00 H new ATOM 353 N GLU A 24 3.243 -4.465 -3.031 1.00 0.00 N ATOM 354 CA GLU A 24 3.908 -5.118 -4.183 1.00 0.00 C ATOM 355 C GLU A 24 5.410 -5.184 -3.911 1.00 0.00 C ATOM 356 O GLU A 24 6.117 -6.016 -4.446 1.00 0.00 O ATOM 357 CB GLU A 24 3.654 -4.290 -5.439 1.00 0.00 C ATOM 358 CG GLU A 24 4.241 -5.007 -6.656 1.00 0.00 C ATOM 359 CD GLU A 24 3.573 -6.374 -6.814 1.00 0.00 C ATOM 360 OE1 GLU A 24 2.558 -6.593 -6.173 1.00 0.00 O ATOM 361 OE2 GLU A 24 4.087 -7.178 -7.574 1.00 0.00 O ATOM 0 H GLU A 24 2.804 -3.568 -3.238 1.00 0.00 H new ATOM 0 HA GLU A 24 3.514 -6.124 -4.325 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.583 -4.138 -5.576 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.105 -3.303 -5.333 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.086 -4.409 -7.554 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.318 -5.128 -6.536 1.00 0.00 H new ATOM 368 N VAL A 25 5.899 -4.307 -3.077 1.00 0.00 N ATOM 369 CA VAL A 25 7.346 -4.301 -2.755 1.00 0.00 C ATOM 370 C VAL A 25 7.634 -5.396 -1.727 1.00 0.00 C ATOM 371 O VAL A 25 8.731 -5.910 -1.643 1.00 0.00 O ATOM 372 CB VAL A 25 7.713 -2.928 -2.186 1.00 0.00 C ATOM 373 CG1 VAL A 25 9.007 -3.021 -1.382 1.00 0.00 C ATOM 374 CG2 VAL A 25 7.902 -1.937 -3.337 1.00 0.00 C ATOM 0 H VAL A 25 5.349 -3.590 -2.603 1.00 0.00 H new ATOM 0 HA VAL A 25 7.939 -4.492 -3.649 1.00 0.00 H new ATOM 0 HB VAL A 25 6.911 -2.588 -1.531 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.258 -2.039 -0.982 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.875 -3.724 -0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.813 -3.366 -2.029 1.00 0.00 H new ATOM 0 HG21 VAL A 25 8.163 -0.958 -2.935 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.702 -2.286 -3.990 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.976 -1.860 -3.906 1.00 0.00 H new ATOM 384 N ILE A 26 6.657 -5.762 -0.947 1.00 0.00 N ATOM 385 CA ILE A 26 6.880 -6.829 0.062 1.00 0.00 C ATOM 386 C ILE A 26 7.332 -8.098 -0.658 1.00 0.00 C ATOM 387 O ILE A 26 7.968 -8.959 -0.086 1.00 0.00 O ATOM 388 CB ILE A 26 5.578 -7.102 0.810 1.00 0.00 C ATOM 389 CG1 ILE A 26 5.162 -5.842 1.568 1.00 0.00 C ATOM 390 CG2 ILE A 26 5.787 -8.248 1.801 1.00 0.00 C ATOM 391 CD1 ILE A 26 3.692 -5.956 1.972 1.00 0.00 C ATOM 0 H ILE A 26 5.716 -5.369 -0.965 1.00 0.00 H new ATOM 0 HA ILE A 26 7.643 -6.515 0.774 1.00 0.00 H new ATOM 0 HB ILE A 26 4.799 -7.378 0.100 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.785 -5.714 2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.312 -4.962 0.943 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.856 -8.442 2.335 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.090 -9.145 1.261 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.564 -7.975 2.515 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.393 -5.058 2.513 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.076 -6.064 1.079 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.557 -6.828 2.613 1.00 0.00 H new ATOM 403 N ASN A 27 7.002 -8.213 -1.915 1.00 0.00 N ATOM 404 CA ASN A 27 7.403 -9.421 -2.688 1.00 0.00 C ATOM 405 C ASN A 27 8.852 -9.281 -3.155 1.00 0.00 C ATOM 406 O ASN A 27 9.547 -10.258 -3.337 1.00 0.00 O ATOM 407 CB ASN A 27 6.487 -9.574 -3.905 1.00 0.00 C ATOM 408 CG ASN A 27 6.509 -11.027 -4.382 1.00 0.00 C ATOM 409 OD1 ASN A 27 6.174 -11.928 -3.639 1.00 0.00 O ATOM 410 ND2 ASN A 27 6.893 -11.295 -5.600 1.00 0.00 N ATOM 0 H ASN A 27 6.470 -7.520 -2.441 1.00 0.00 H new ATOM 0 HA ASN A 27 7.315 -10.301 -2.051 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.470 -9.281 -3.647 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.816 -8.912 -4.706 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.912 -12.261 -5.928 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.174 -10.539 -6.224 1.00 0.00 H new ATOM 417 N ARG A 28 9.321 -8.078 -3.349 1.00 0.00 N ATOM 418 CA ARG A 28 10.730 -7.906 -3.801 1.00 0.00 C ATOM 419 C ARG A 28 11.663 -8.072 -2.600 1.00 0.00 C ATOM 420 O ARG A 28 12.789 -8.504 -2.728 1.00 0.00 O ATOM 421 CB ARG A 28 10.917 -6.516 -4.421 1.00 0.00 C ATOM 422 CG ARG A 28 10.657 -5.429 -3.372 1.00 0.00 C ATOM 423 CD ARG A 28 11.726 -4.340 -3.494 1.00 0.00 C ATOM 424 NE ARG A 28 13.063 -4.942 -3.261 1.00 0.00 N ATOM 425 CZ ARG A 28 13.985 -4.268 -2.630 1.00 0.00 C ATOM 426 NH1 ARG A 28 13.698 -3.655 -1.515 1.00 0.00 N ATOM 427 NH2 ARG A 28 15.195 -4.206 -3.116 1.00 0.00 N ATOM 0 H ARG A 28 8.795 -7.215 -3.215 1.00 0.00 H new ATOM 0 HA ARG A 28 10.966 -8.658 -4.554 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.929 -6.418 -4.814 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.235 -6.390 -5.262 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.666 -4.999 -3.516 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.675 -5.862 -2.372 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.686 -3.884 -4.483 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.539 -3.547 -2.770 1.00 0.00 H new ATOM 0 HE ARG A 28 13.261 -5.885 -3.595 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.752 -3.702 -1.136 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.419 -3.128 -1.022 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.419 -4.684 -3.989 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.916 -3.679 -2.623 1.00 0.00 H new ATOM 441 N ILE A 29 11.186 -7.728 -1.437 1.00 0.00 N ATOM 442 CA ILE A 29 12.006 -7.840 -0.195 1.00 0.00 C ATOM 443 C ILE A 29 11.832 -9.225 0.414 1.00 0.00 C ATOM 444 O ILE A 29 12.635 -9.710 1.183 1.00 0.00 O ATOM 445 CB ILE A 29 11.483 -6.793 0.787 1.00 0.00 C ATOM 446 CG1 ILE A 29 11.972 -5.409 0.358 1.00 0.00 C ATOM 447 CG2 ILE A 29 11.964 -7.086 2.211 1.00 0.00 C ATOM 448 CD1 ILE A 29 11.104 -4.334 1.013 1.00 0.00 C ATOM 0 H ILE A 29 10.244 -7.366 -1.291 1.00 0.00 H new ATOM 0 HA ILE A 29 13.062 -7.684 -0.416 1.00 0.00 H new ATOM 0 HB ILE A 29 10.393 -6.825 0.780 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.015 -5.275 0.646 1.00 0.00 H new ATOM 0 HG13 ILE A 29 11.927 -5.316 -0.727 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.577 -6.326 2.889 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.604 -8.067 2.522 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.054 -7.075 2.237 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.453 -3.348 0.707 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.067 -4.464 0.703 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.172 -4.422 2.097 1.00 0.00 H new ATOM 460 N LYS A 30 10.760 -9.830 0.090 1.00 0.00 N ATOM 461 CA LYS A 30 10.441 -11.174 0.645 1.00 0.00 C ATOM 462 C LYS A 30 10.985 -12.274 -0.263 1.00 0.00 C ATOM 463 O LYS A 30 11.318 -13.350 0.192 1.00 0.00 O ATOM 464 CB LYS A 30 8.924 -11.327 0.770 1.00 0.00 C ATOM 465 CG LYS A 30 8.420 -10.478 1.938 1.00 0.00 C ATOM 466 CD LYS A 30 8.706 -11.201 3.256 1.00 0.00 C ATOM 467 CE LYS A 30 7.720 -12.358 3.429 1.00 0.00 C ATOM 468 NZ LYS A 30 6.638 -11.951 4.369 1.00 0.00 N ATOM 0 H LYS A 30 10.061 -9.456 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 30 10.907 -11.265 1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.439 -11.016 -0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.665 -12.374 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.910 -9.504 1.931 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.350 -10.297 1.835 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.729 -11.577 3.262 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.617 -10.506 4.091 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.294 -12.634 2.465 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.238 -13.237 3.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.967 -12.737 4.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.053 -11.708 5.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.138 -11.124 3.985 1.00 0.00 H new ATOM 482 N GLN A 31 11.069 -12.032 -1.539 1.00 0.00 N ATOM 483 CA GLN A 31 11.581 -13.094 -2.439 1.00 0.00 C ATOM 484 C GLN A 31 13.107 -13.166 -2.342 1.00 0.00 C ATOM 485 O GLN A 31 13.680 -14.237 -2.358 1.00 0.00 O ATOM 486 CB GLN A 31 11.123 -12.824 -3.888 1.00 0.00 C ATOM 487 CG GLN A 31 12.271 -12.271 -4.741 1.00 0.00 C ATOM 488 CD GLN A 31 13.205 -13.414 -5.141 1.00 0.00 C ATOM 489 OE1 GLN A 31 13.112 -14.504 -4.611 1.00 0.00 O ATOM 490 NE2 GLN A 31 14.109 -13.211 -6.060 1.00 0.00 N ATOM 0 H GLN A 31 10.809 -11.156 -1.992 1.00 0.00 H new ATOM 0 HA GLN A 31 11.175 -14.058 -2.132 1.00 0.00 H new ATOM 0 HB2 GLN A 31 10.749 -13.747 -4.332 1.00 0.00 H new ATOM 0 HB3 GLN A 31 10.296 -12.114 -3.884 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.874 -11.783 -5.631 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.822 -11.515 -4.182 1.00 0.00 H new ATOM 0 HE21 GLN A 31 14.187 -12.297 -6.505 1.00 0.00 H new ATOM 0 HE22 GLN A 31 14.737 -13.967 -6.333 1.00 0.00 H new ATOM 499 N SER A 32 13.780 -12.049 -2.265 1.00 0.00 N ATOM 500 CA SER A 32 15.249 -12.103 -2.198 1.00 0.00 C ATOM 501 C SER A 32 15.739 -11.019 -1.254 1.00 0.00 C ATOM 502 O SER A 32 16.613 -11.229 -0.440 1.00 0.00 O ATOM 503 CB SER A 32 15.754 -11.837 -3.597 1.00 0.00 C ATOM 504 OG SER A 32 17.025 -12.447 -3.779 1.00 0.00 O ATOM 0 H SER A 32 13.371 -11.115 -2.246 1.00 0.00 H new ATOM 0 HA SER A 32 15.604 -13.067 -1.834 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.046 -12.227 -4.328 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.829 -10.763 -3.767 1.00 0.00 H new ATOM 0 HG SER A 32 17.345 -12.272 -4.689 1.00 0.00 H new ATOM 510 N GLU A 33 15.185 -9.853 -1.390 1.00 0.00 N ATOM 511 CA GLU A 33 15.598 -8.716 -0.539 1.00 0.00 C ATOM 512 C GLU A 33 14.995 -8.810 0.867 1.00 0.00 C ATOM 513 O GLU A 33 14.174 -8.006 1.250 1.00 0.00 O ATOM 514 CB GLU A 33 15.194 -7.391 -1.190 1.00 0.00 C ATOM 515 CG GLU A 33 16.329 -6.896 -2.088 1.00 0.00 C ATOM 516 CD GLU A 33 16.876 -5.576 -1.540 1.00 0.00 C ATOM 517 OE1 GLU A 33 16.576 -5.261 -0.400 1.00 0.00 O ATOM 518 OE2 GLU A 33 17.585 -4.903 -2.270 1.00 0.00 O ATOM 0 H GLU A 33 14.452 -9.638 -2.066 1.00 0.00 H new ATOM 0 HA GLU A 33 16.683 -8.757 -0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 33 14.284 -7.524 -1.776 1.00 0.00 H new ATOM 0 HB3 GLU A 33 14.973 -6.649 -0.423 1.00 0.00 H new ATOM 0 HG2 GLU A 33 17.124 -7.641 -2.131 1.00 0.00 H new ATOM 0 HG3 GLU A 33 15.967 -6.757 -3.106 1.00 0.00 H new ATOM 525 N PHE A 34 15.415 -9.769 1.650 1.00 0.00 N ATOM 526 CA PHE A 34 14.875 -9.897 3.029 1.00 0.00 C ATOM 527 C PHE A 34 16.027 -9.960 4.041 1.00 0.00 C ATOM 528 O PHE A 34 16.086 -10.868 4.846 1.00 0.00 O ATOM 529 CB PHE A 34 14.062 -11.185 3.117 1.00 0.00 C ATOM 530 CG PHE A 34 13.086 -11.108 4.272 1.00 0.00 C ATOM 531 CD1 PHE A 34 13.256 -10.149 5.281 1.00 0.00 C ATOM 532 CD2 PHE A 34 12.009 -12.001 4.333 1.00 0.00 C ATOM 533 CE1 PHE A 34 12.349 -10.086 6.347 1.00 0.00 C ATOM 534 CE2 PHE A 34 11.104 -11.937 5.399 1.00 0.00 C ATOM 535 CZ PHE A 34 11.274 -10.979 6.405 1.00 0.00 C ATOM 0 H PHE A 34 16.110 -10.469 1.390 1.00 0.00 H new ATOM 0 HA PHE A 34 14.248 -9.035 3.256 1.00 0.00 H new ATOM 0 HB2 PHE A 34 13.521 -11.347 2.184 1.00 0.00 H new ATOM 0 HB3 PHE A 34 14.729 -12.037 3.251 1.00 0.00 H new ATOM 0 HD1 PHE A 34 14.086 -9.459 5.236 1.00 0.00 H new ATOM 0 HD2 PHE A 34 11.876 -12.740 3.557 1.00 0.00 H new ATOM 0 HE1 PHE A 34 12.480 -9.348 7.124 1.00 0.00 H new ATOM 0 HE2 PHE A 34 10.274 -12.627 5.445 1.00 0.00 H new ATOM 0 HZ PHE A 34 10.575 -10.929 7.227 1.00 0.00 H new ATOM 545 N PRO A 35 16.905 -8.990 3.980 1.00 0.00 N ATOM 546 CA PRO A 35 18.059 -8.910 4.895 1.00 0.00 C ATOM 547 C PRO A 35 17.606 -8.471 6.290 1.00 0.00 C ATOM 548 O PRO A 35 18.068 -8.979 7.292 1.00 0.00 O ATOM 549 CB PRO A 35 18.957 -7.849 4.254 1.00 0.00 C ATOM 550 CG PRO A 35 18.038 -6.995 3.351 1.00 0.00 C ATOM 551 CD PRO A 35 16.832 -7.885 3.001 1.00 0.00 C ATOM 0 HA PRO A 35 18.567 -9.866 5.027 1.00 0.00 H new ATOM 0 HB2 PRO A 35 19.436 -7.233 5.015 1.00 0.00 H new ATOM 0 HB3 PRO A 35 19.753 -8.313 3.672 1.00 0.00 H new ATOM 0 HG2 PRO A 35 17.717 -6.090 3.867 1.00 0.00 H new ATOM 0 HG3 PRO A 35 18.563 -6.679 2.450 1.00 0.00 H new ATOM 0 HD2 PRO A 35 15.894 -7.337 3.087 1.00 0.00 H new ATOM 0 HD3 PRO A 35 16.893 -8.254 1.977 1.00 0.00 H new ATOM 559 N ALA A 36 16.705 -7.529 6.363 1.00 0.00 N ATOM 560 CA ALA A 36 16.224 -7.059 7.692 1.00 0.00 C ATOM 561 C ALA A 36 17.420 -6.627 8.543 1.00 0.00 C ATOM 562 O ALA A 36 18.558 -6.886 8.208 1.00 0.00 O ATOM 563 CB ALA A 36 15.481 -8.196 8.397 1.00 0.00 C ATOM 0 H ALA A 36 16.282 -7.065 5.559 1.00 0.00 H new ATOM 0 HA ALA A 36 15.550 -6.213 7.556 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.129 -7.852 9.370 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.629 -8.505 7.791 1.00 0.00 H new ATOM 0 HB3 ALA A 36 16.155 -9.042 8.533 1.00 0.00 H new ATOM 569 N LYS A 37 17.171 -5.968 9.642 1.00 0.00 N ATOM 570 CA LYS A 37 18.290 -5.519 10.512 1.00 0.00 C ATOM 571 C LYS A 37 19.159 -6.720 10.889 1.00 0.00 C ATOM 572 O LYS A 37 18.723 -7.624 11.574 1.00 0.00 O ATOM 573 CB LYS A 37 17.713 -4.887 11.777 1.00 0.00 C ATOM 574 CG LYS A 37 18.852 -4.465 12.706 1.00 0.00 C ATOM 575 CD LYS A 37 18.750 -5.236 14.024 1.00 0.00 C ATOM 576 CE LYS A 37 18.742 -4.250 15.193 1.00 0.00 C ATOM 577 NZ LYS A 37 19.527 -4.818 16.326 1.00 0.00 N ATOM 0 H LYS A 37 16.238 -5.722 9.974 1.00 0.00 H new ATOM 0 HA LYS A 37 18.900 -4.788 9.981 1.00 0.00 H new ATOM 0 HB2 LYS A 37 17.103 -4.022 11.517 1.00 0.00 H new ATOM 0 HB3 LYS A 37 17.060 -5.597 12.285 1.00 0.00 H new ATOM 0 HG2 LYS A 37 19.814 -4.661 12.232 1.00 0.00 H new ATOM 0 HG3 LYS A 37 18.802 -3.393 12.895 1.00 0.00 H new ATOM 0 HD2 LYS A 37 17.841 -5.838 14.036 1.00 0.00 H new ATOM 0 HD3 LYS A 37 19.590 -5.924 14.121 1.00 0.00 H new ATOM 0 HE2 LYS A 37 19.169 -3.297 14.882 1.00 0.00 H new ATOM 0 HE3 LYS A 37 17.718 -4.052 15.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 19.522 -4.148 17.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 19.100 -5.717 16.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 20.507 -4.985 16.020 1.00 0.00 H new ATOM 591 N THR A 38 20.388 -6.737 10.448 1.00 0.00 N ATOM 592 CA THR A 38 21.283 -7.880 10.782 1.00 0.00 C ATOM 593 C THR A 38 21.446 -7.974 12.301 1.00 0.00 C ATOM 594 O THR A 38 20.833 -8.849 12.890 1.00 0.00 O ATOM 595 CB THR A 38 22.653 -7.661 10.135 1.00 0.00 C ATOM 596 OG1 THR A 38 22.493 -7.511 8.731 1.00 0.00 O ATOM 597 CG2 THR A 38 23.554 -8.863 10.423 1.00 0.00 C ATOM 598 OXT THR A 38 22.181 -7.169 12.849 1.00 0.00 O ATOM 0 H THR A 38 20.810 -6.009 9.871 1.00 0.00 H new ATOM 0 HA THR A 38 20.846 -8.805 10.405 1.00 0.00 H new ATOM 0 HB THR A 38 23.110 -6.761 10.547 1.00 0.00 H new ATOM 0 HG1 THR A 38 23.369 -7.369 8.315 1.00 0.00 H new ATOM 0 HG21 THR A 38 24.529 -8.706 9.962 1.00 0.00 H new ATOM 0 HG22 THR A 38 23.676 -8.976 11.500 1.00 0.00 H new ATOM 0 HG23 THR A 38 23.100 -9.765 10.013 1.00 0.00 H new TER 606 THR A 38