USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 389 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 GLN : amide:sc= -0.0112 X(o=-1.4,f=-1) USER MOD Set 1.2: A 48 THR OG1 : rot 180:sc= -1.42! USER MOD Single : A 1 ARG N :NH3+ 136:sc= 0.0514 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -165:sc= -0.03 (180deg=-0.259) USER MOD Single : A 6 SER OG : rot 140:sc= -0.0202 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00129) USER MOD Single : A 11 GLN :FLIP amide:sc= 0 F(o=-0.67,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.406 X(o=-0.41,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.0927 K(o=-0.093,f=-1.8) USER MOD Single : A 19 SER OG : rot 78:sc= 0.86 USER MOD Single : A 21 GLN : amide:sc= -0.155 K(o=-0.15,f=-2.1) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.86 K(o=-1.9,f=-6.3!) USER MOD Single : A 31 GLN : amide:sc= -0.034 K(o=-0.034,f=-0.72) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-2.3!) USER MOD Single : A 35 GLN : amide:sc= -0.328 X(o=-0.33,f=-0.16) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 41 LYS NZ :NH3+ -155:sc= 1.23 (180deg=0.887) USER MOD Single : A 43 GLN :FLIP amide:sc= -0.601 F(o=-2.6!,f=-0.6) USER MOD Single : A 44 HIS : no HD1:sc= -0.012 X(o=-0.012,f=-0.057) USER MOD Single : A 49 ASN :FLIP amide:sc= -0.587 F(o=-1.3,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.907 6.898 -3.312 1.00 0.00 N ATOM 2 CA ARG A 1 11.625 6.443 -4.681 1.00 0.00 C ATOM 3 C ARG A 1 10.870 5.130 -4.644 1.00 0.00 C ATOM 4 O ARG A 1 11.081 4.315 -3.738 1.00 0.00 O ATOM 5 CB ARG A 1 12.921 6.291 -5.507 1.00 0.00 C ATOM 6 CG ARG A 1 13.954 5.342 -4.913 1.00 0.00 C ATOM 7 CD ARG A 1 15.144 5.160 -5.844 1.00 0.00 C ATOM 8 NE ARG A 1 16.179 4.303 -5.249 1.00 0.00 N ATOM 9 CZ ARG A 1 17.026 3.509 -5.934 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.930 3.392 -7.257 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.959 2.823 -5.284 1.00 0.00 N ATOM 0 H1 ARG A 1 12.889 7.237 -3.254 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.258 7.672 -3.063 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.774 6.108 -2.649 1.00 0.00 H new ATOM 0 HA ARG A 1 11.010 7.200 -5.167 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.659 5.940 -6.505 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.377 7.274 -5.624 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.297 5.730 -3.954 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.491 4.374 -4.718 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.806 4.723 -6.784 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.572 6.134 -6.081 1.00 0.00 H new ATOM 0 HE ARG A 1 16.264 4.310 -4.233 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.209 3.906 -7.764 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.577 2.788 -7.764 1.00 0.00 H new ATOM 0 HH21 ARG A 1 18.033 2.898 -4.269 1.00 0.00 H new ATOM 0 HH22 ARG A 1 18.601 2.221 -5.799 1.00 0.00 H new ATOM 27 N GLY A 2 9.998 4.925 -5.605 1.00 0.00 N ATOM 28 CA GLY A 2 9.224 3.718 -5.667 1.00 0.00 C ATOM 29 C GLY A 2 7.896 3.956 -6.354 1.00 0.00 C ATOM 30 O GLY A 2 7.676 5.039 -6.904 1.00 0.00 O ATOM 0 H GLY A 2 9.810 5.588 -6.357 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.783 2.952 -6.204 1.00 0.00 H new ATOM 0 HA3 GLY A 2 9.053 3.340 -4.659 1.00 0.00 H new ATOM 34 N PRO A 3 6.997 2.970 -6.353 1.00 0.00 N ATOM 35 CA PRO A 3 5.680 3.105 -6.958 1.00 0.00 C ATOM 36 C PRO A 3 4.656 3.695 -5.982 1.00 0.00 C ATOM 37 O PRO A 3 5.025 4.311 -4.964 1.00 0.00 O ATOM 38 CB PRO A 3 5.323 1.652 -7.285 1.00 0.00 C ATOM 39 CG PRO A 3 5.968 0.856 -6.204 1.00 0.00 C ATOM 40 CD PRO A 3 7.204 1.622 -5.789 1.00 0.00 C ATOM 0 HA PRO A 3 5.676 3.777 -7.816 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.243 1.502 -7.298 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.697 1.363 -8.267 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.290 0.726 -5.360 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.230 -0.141 -6.559 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.307 1.655 -4.704 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.110 1.160 -6.182 1.00 0.00 H new ATOM 48 N ASP A 4 3.386 3.524 -6.320 1.00 0.00 N ATOM 49 CA ASP A 4 2.259 3.952 -5.489 1.00 0.00 C ATOM 50 C ASP A 4 2.394 3.382 -4.102 1.00 0.00 C ATOM 51 O ASP A 4 2.751 2.206 -3.954 1.00 0.00 O ATOM 52 CB ASP A 4 0.912 3.431 -6.049 1.00 0.00 C ATOM 53 CG ASP A 4 0.531 3.966 -7.402 1.00 0.00 C ATOM 54 OD1 ASP A 4 0.923 3.366 -8.423 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.202 4.972 -7.473 1.00 0.00 O ATOM 0 H ASP A 4 3.100 3.078 -7.192 1.00 0.00 H new ATOM 0 HA ASP A 4 2.270 5.042 -5.481 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.957 2.343 -6.106 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.122 3.681 -5.341 1.00 0.00 H new ATOM 60 N LYS A 5 2.090 4.177 -3.093 1.00 0.00 N ATOM 61 CA LYS A 5 2.088 3.709 -1.709 1.00 0.00 C ATOM 62 C LYS A 5 1.107 2.556 -1.562 1.00 0.00 C ATOM 63 O LYS A 5 1.358 1.601 -0.836 1.00 0.00 O ATOM 64 CB LYS A 5 1.718 4.837 -0.741 1.00 0.00 C ATOM 65 CG LYS A 5 2.748 5.945 -0.640 1.00 0.00 C ATOM 66 CD LYS A 5 2.284 7.033 0.315 1.00 0.00 C ATOM 67 CE LYS A 5 3.360 8.086 0.544 1.00 0.00 C ATOM 68 NZ LYS A 5 4.573 7.521 1.189 1.00 0.00 N ATOM 0 H LYS A 5 1.838 5.159 -3.202 1.00 0.00 H new ATOM 0 HA LYS A 5 3.094 3.370 -1.461 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.768 5.270 -1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.563 4.411 0.250 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.697 5.534 -0.296 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.925 6.373 -1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.389 7.510 -0.085 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.007 6.584 1.269 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.634 8.535 -0.410 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.958 8.884 1.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.165 8.295 1.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.291 6.901 1.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.114 6.972 0.491 1.00 0.00 H new ATOM 82 N SER A 6 0.025 2.635 -2.319 1.00 0.00 N ATOM 83 CA SER A 6 -0.990 1.602 -2.359 1.00 0.00 C ATOM 84 C SER A 6 -0.376 0.284 -2.847 1.00 0.00 C ATOM 85 O SER A 6 -0.667 -0.793 -2.327 1.00 0.00 O ATOM 86 CB SER A 6 -2.073 2.021 -3.340 1.00 0.00 C ATOM 87 OG SER A 6 -2.491 3.347 -3.098 1.00 0.00 O ATOM 0 H SER A 6 -0.173 3.428 -2.929 1.00 0.00 H new ATOM 0 HA SER A 6 -1.405 1.464 -1.360 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.698 1.935 -4.360 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.925 1.347 -3.256 1.00 0.00 H new ATOM 0 HG SER A 6 -2.630 3.807 -3.952 1.00 0.00 H new ATOM 93 N TYR A 7 0.512 0.394 -3.821 1.00 0.00 N ATOM 94 CA TYR A 7 1.109 -0.762 -4.436 1.00 0.00 C ATOM 95 C TYR A 7 2.216 -1.283 -3.546 1.00 0.00 C ATOM 96 O TYR A 7 2.451 -2.476 -3.470 1.00 0.00 O ATOM 97 CB TYR A 7 1.646 -0.415 -5.824 1.00 0.00 C ATOM 98 CG TYR A 7 1.916 -1.618 -6.688 1.00 0.00 C ATOM 99 CD1 TYR A 7 3.181 -2.163 -6.795 1.00 0.00 C ATOM 100 CD2 TYR A 7 0.884 -2.213 -7.399 1.00 0.00 C ATOM 101 CE1 TYR A 7 3.410 -3.270 -7.589 1.00 0.00 C ATOM 102 CE2 TYR A 7 1.099 -3.312 -8.189 1.00 0.00 C ATOM 103 CZ TYR A 7 2.361 -3.838 -8.284 1.00 0.00 C ATOM 104 OH TYR A 7 2.579 -4.943 -9.078 1.00 0.00 O ATOM 0 H TYR A 7 0.833 1.285 -4.200 1.00 0.00 H new ATOM 0 HA TYR A 7 0.353 -1.538 -4.557 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.929 0.231 -6.330 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.568 0.157 -5.715 1.00 0.00 H new ATOM 0 HD1 TYR A 7 4.001 -1.718 -6.251 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.112 -1.801 -7.328 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.403 -3.688 -7.666 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.280 -3.760 -8.732 1.00 0.00 H new ATOM 0 HH TYR A 7 1.736 -5.217 -9.495 1.00 0.00 H new ATOM 114 N LYS A 8 2.888 -0.372 -2.867 1.00 0.00 N ATOM 115 CA LYS A 8 3.926 -0.732 -1.925 1.00 0.00 C ATOM 116 C LYS A 8 3.320 -1.514 -0.770 1.00 0.00 C ATOM 117 O LYS A 8 3.872 -2.537 -0.349 1.00 0.00 O ATOM 118 CB LYS A 8 4.670 0.504 -1.424 1.00 0.00 C ATOM 119 CG LYS A 8 5.478 1.213 -2.504 1.00 0.00 C ATOM 120 CD LYS A 8 6.171 2.468 -1.985 1.00 0.00 C ATOM 121 CE LYS A 8 7.119 2.185 -0.821 1.00 0.00 C ATOM 122 NZ LYS A 8 8.228 1.270 -1.171 1.00 0.00 N ATOM 0 H LYS A 8 2.730 0.632 -2.953 1.00 0.00 H new ATOM 0 HA LYS A 8 4.656 -1.363 -2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.949 1.205 -1.003 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.340 0.211 -0.615 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.226 0.527 -2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.819 1.481 -3.330 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.730 2.931 -2.798 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.417 3.188 -1.666 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.535 3.127 -0.464 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.551 1.755 0.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.841 1.135 -0.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.840 0.352 -1.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.783 1.679 -1.949 1.00 0.00 H new ATOM 136 N ARG A 9 2.167 -1.038 -0.291 1.00 0.00 N ATOM 137 CA ARG A 9 1.395 -1.733 0.734 1.00 0.00 C ATOM 138 C ARG A 9 1.005 -3.104 0.241 1.00 0.00 C ATOM 139 O ARG A 9 1.166 -4.087 0.948 1.00 0.00 O ATOM 140 CB ARG A 9 0.129 -0.955 1.107 1.00 0.00 C ATOM 141 CG ARG A 9 0.371 0.300 1.917 1.00 0.00 C ATOM 142 CD ARG A 9 -0.935 1.000 2.270 1.00 0.00 C ATOM 143 NE ARG A 9 -1.861 0.147 3.056 1.00 0.00 N ATOM 144 CZ ARG A 9 -2.884 0.615 3.803 1.00 0.00 C ATOM 145 NH1 ARG A 9 -3.059 1.926 3.953 1.00 0.00 N ATOM 146 NH2 ARG A 9 -3.717 -0.230 4.406 1.00 0.00 N ATOM 0 H ARG A 9 1.747 -0.163 -0.604 1.00 0.00 H new ATOM 0 HA ARG A 9 2.023 -1.818 1.621 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.397 -0.684 0.192 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.532 -1.613 1.671 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.907 0.046 2.831 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.008 0.981 1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.714 1.904 2.838 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.431 1.314 1.352 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.715 -0.862 3.030 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.419 2.581 3.503 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.833 2.276 4.518 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.584 -1.236 4.305 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.488 0.129 4.969 1.00 0.00 H new ATOM 160 N LEU A 10 0.521 -3.154 -0.990 1.00 0.00 N ATOM 161 CA LEU A 10 0.105 -4.393 -1.616 1.00 0.00 C ATOM 162 C LEU A 10 1.235 -5.420 -1.658 1.00 0.00 C ATOM 163 O LEU A 10 1.042 -6.578 -1.271 1.00 0.00 O ATOM 164 CB LEU A 10 -0.425 -4.130 -3.030 1.00 0.00 C ATOM 165 CG LEU A 10 -0.853 -5.367 -3.814 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.890 -6.153 -3.038 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.382 -4.972 -5.178 1.00 0.00 C ATOM 0 H LEU A 10 0.406 -2.332 -1.583 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.697 -4.810 -1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.277 -3.454 -2.959 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.348 -3.611 -3.598 1.00 0.00 H new ATOM 0 HG LEU A 10 0.018 -6.006 -3.960 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.184 -7.032 -3.611 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.469 -6.467 -2.083 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.764 -5.526 -2.861 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.683 -5.866 -5.724 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.242 -4.313 -5.058 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.602 -4.452 -5.734 1.00 0.00 H new ATOM 179 N GLN A 11 2.392 -4.989 -2.115 1.00 0.00 N ATOM 180 CA GLN A 11 3.559 -5.851 -2.227 1.00 0.00 C ATOM 181 C GLN A 11 3.942 -6.464 -0.892 1.00 0.00 C ATOM 182 O GLN A 11 4.058 -7.692 -0.778 1.00 0.00 O ATOM 183 CB GLN A 11 4.740 -5.097 -2.825 1.00 0.00 C ATOM 184 CG GLN A 11 4.532 -4.653 -4.257 1.00 0.00 C ATOM 185 CD GLN A 11 5.704 -3.869 -4.784 1.00 0.00 C ATOM 186 OE1 GLN A 11 5.673 -2.576 -4.598 1.00 0.00 O flip ATOM 187 NE2 GLN A 11 6.641 -4.427 -5.358 1.00 0.00 N flip ATOM 0 H GLN A 11 2.554 -4.030 -2.421 1.00 0.00 H new ATOM 0 HA GLN A 11 3.290 -6.666 -2.899 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.945 -4.220 -2.211 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.624 -5.733 -2.778 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.369 -5.527 -4.887 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.631 -4.043 -4.319 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.631 -5.439 -5.485 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.426 -3.877 -5.706 1.00 0.00 H new ATOM 196 N GLU A 12 4.087 -5.627 0.129 1.00 0.00 N ATOM 197 CA GLU A 12 4.477 -6.120 1.437 1.00 0.00 C ATOM 198 C GLU A 12 3.394 -6.977 2.047 1.00 0.00 C ATOM 199 O GLU A 12 3.678 -8.000 2.662 1.00 0.00 O ATOM 200 CB GLU A 12 4.895 -4.998 2.382 1.00 0.00 C ATOM 201 CG GLU A 12 3.874 -3.916 2.609 1.00 0.00 C ATOM 202 CD GLU A 12 4.386 -2.837 3.520 1.00 0.00 C ATOM 203 OE1 GLU A 12 4.360 -3.013 4.753 1.00 0.00 O ATOM 204 OE2 GLU A 12 4.861 -1.799 3.029 1.00 0.00 O ATOM 0 H GLU A 12 3.942 -4.619 0.075 1.00 0.00 H new ATOM 0 HA GLU A 12 5.356 -6.747 1.286 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.151 -5.437 3.346 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.802 -4.538 1.990 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.592 -3.478 1.652 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.972 -4.353 3.037 1.00 0.00 H new ATOM 211 N CYS A 13 2.162 -6.562 1.850 1.00 0.00 N ATOM 212 CA CYS A 13 1.010 -7.290 2.344 1.00 0.00 C ATOM 213 C CYS A 13 0.984 -8.710 1.801 1.00 0.00 C ATOM 214 O CYS A 13 0.954 -9.669 2.578 1.00 0.00 O ATOM 215 CB CYS A 13 -0.298 -6.568 2.026 1.00 0.00 C ATOM 216 SG CYS A 13 -1.767 -7.310 2.822 1.00 0.00 S ATOM 0 H CYS A 13 1.928 -5.709 1.342 1.00 0.00 H new ATOM 0 HA CYS A 13 1.104 -7.339 3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.213 -5.528 2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.446 -6.563 0.946 1.00 0.00 H new ATOM 221 N GLN A 14 1.075 -8.851 0.470 1.00 0.00 N ATOM 222 CA GLN A 14 1.038 -10.168 -0.152 1.00 0.00 C ATOM 223 C GLN A 14 2.189 -11.022 0.316 1.00 0.00 C ATOM 224 O GLN A 14 1.982 -12.168 0.691 1.00 0.00 O ATOM 225 CB GLN A 14 1.007 -10.102 -1.677 1.00 0.00 C ATOM 226 CG GLN A 14 -0.219 -9.412 -2.234 1.00 0.00 C ATOM 227 CD GLN A 14 -0.294 -9.486 -3.740 1.00 0.00 C ATOM 228 OE1 GLN A 14 -0.889 -10.410 -4.302 1.00 0.00 O ATOM 229 NE2 GLN A 14 0.324 -8.549 -4.403 1.00 0.00 N ATOM 0 H GLN A 14 1.173 -8.074 -0.184 1.00 0.00 H new ATOM 0 HA GLN A 14 0.104 -10.631 0.166 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.897 -9.579 -2.027 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.055 -11.115 -2.076 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.113 -9.867 -1.807 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.215 -8.367 -1.925 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.805 -7.802 -3.902 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.327 -8.563 -5.423 1.00 0.00 H new ATOM 238 N ARG A 15 3.392 -10.445 0.345 1.00 0.00 N ATOM 239 CA ARG A 15 4.580 -11.156 0.806 1.00 0.00 C ATOM 240 C ARG A 15 4.422 -11.664 2.224 1.00 0.00 C ATOM 241 O ARG A 15 4.792 -12.804 2.533 1.00 0.00 O ATOM 242 CB ARG A 15 5.821 -10.286 0.687 1.00 0.00 C ATOM 243 CG ARG A 15 6.271 -10.049 -0.743 1.00 0.00 C ATOM 244 CD ARG A 15 6.558 -11.367 -1.450 1.00 0.00 C ATOM 245 NE ARG A 15 7.420 -12.235 -0.637 1.00 0.00 N ATOM 246 CZ ARG A 15 7.407 -13.571 -0.649 1.00 0.00 C ATOM 247 NH1 ARG A 15 6.670 -14.231 -1.531 1.00 0.00 N ATOM 248 NH2 ARG A 15 8.135 -14.237 0.224 1.00 0.00 N ATOM 0 H ARG A 15 3.567 -9.483 0.053 1.00 0.00 H new ATOM 0 HA ARG A 15 4.702 -12.023 0.157 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.625 -9.324 1.160 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.635 -10.754 1.241 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.500 -9.502 -1.285 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.166 -9.427 -0.748 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.620 -11.880 -1.662 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.038 -11.170 -2.409 1.00 0.00 H new ATOM 0 HE ARG A 15 8.084 -11.780 -0.011 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.106 -13.719 -2.209 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.667 -15.251 -1.532 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.704 -13.733 0.904 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.129 -15.257 0.220 1.00 0.00 H new ATOM 262 N ARG A 16 3.848 -10.839 3.076 1.00 0.00 N ATOM 263 CA ARG A 16 3.592 -11.233 4.444 1.00 0.00 C ATOM 264 C ARG A 16 2.595 -12.334 4.506 1.00 0.00 C ATOM 265 O ARG A 16 2.810 -13.316 5.193 1.00 0.00 O ATOM 266 CB ARG A 16 3.144 -10.084 5.309 1.00 0.00 C ATOM 267 CG ARG A 16 4.227 -9.098 5.636 1.00 0.00 C ATOM 268 CD ARG A 16 3.698 -8.033 6.559 1.00 0.00 C ATOM 269 NE ARG A 16 3.098 -8.620 7.767 1.00 0.00 N ATOM 270 CZ ARG A 16 2.454 -7.950 8.715 1.00 0.00 C ATOM 271 NH1 ARG A 16 2.326 -6.624 8.644 1.00 0.00 N ATOM 272 NH2 ARG A 16 1.920 -8.621 9.726 1.00 0.00 N ATOM 0 H ARG A 16 3.550 -9.891 2.844 1.00 0.00 H new ATOM 0 HA ARG A 16 4.543 -11.587 4.841 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.332 -9.560 4.805 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.738 -10.482 6.239 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.067 -9.611 6.104 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.603 -8.642 4.720 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.507 -7.360 6.843 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.954 -7.433 6.036 1.00 0.00 H new ATOM 0 HE ARG A 16 3.184 -9.629 7.887 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.725 -6.115 7.856 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.829 -6.120 9.378 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.007 -9.636 9.767 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.422 -8.122 10.463 1.00 0.00 H new ATOM 286 N CYS A 17 1.528 -12.192 3.772 1.00 0.00 N ATOM 287 CA CYS A 17 0.507 -13.212 3.709 1.00 0.00 C ATOM 288 C CYS A 17 1.093 -14.543 3.235 1.00 0.00 C ATOM 289 O CYS A 17 0.749 -15.587 3.747 1.00 0.00 O ATOM 290 CB CYS A 17 -0.635 -12.780 2.797 1.00 0.00 C ATOM 291 SG CYS A 17 -1.551 -11.303 3.354 1.00 0.00 S ATOM 0 H CYS A 17 1.337 -11.370 3.200 1.00 0.00 H new ATOM 0 HA CYS A 17 0.111 -13.351 4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.232 -12.586 1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.336 -13.609 2.701 1.00 0.00 H new ATOM 296 N GLN A 18 2.010 -14.485 2.279 1.00 0.00 N ATOM 297 CA GLN A 18 2.656 -15.682 1.740 1.00 0.00 C ATOM 298 C GLN A 18 3.580 -16.347 2.761 1.00 0.00 C ATOM 299 O GLN A 18 3.863 -17.548 2.673 1.00 0.00 O ATOM 300 CB GLN A 18 3.441 -15.355 0.465 1.00 0.00 C ATOM 301 CG GLN A 18 2.578 -14.818 -0.658 1.00 0.00 C ATOM 302 CD GLN A 18 3.350 -14.583 -1.943 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.879 -13.498 -2.180 1.00 0.00 O ATOM 304 NE2 GLN A 18 3.425 -15.579 -2.783 1.00 0.00 N ATOM 0 H GLN A 18 2.328 -13.614 1.855 1.00 0.00 H new ATOM 0 HA GLN A 18 1.860 -16.386 1.499 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.212 -14.622 0.701 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.951 -16.255 0.121 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.767 -15.520 -0.852 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.120 -13.881 -0.340 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.977 -16.468 -2.561 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.932 -15.468 -3.661 1.00 0.00 H new ATOM 313 N SER A 19 4.042 -15.586 3.709 1.00 0.00 N ATOM 314 CA SER A 19 4.942 -16.096 4.708 1.00 0.00 C ATOM 315 C SER A 19 4.184 -16.499 5.982 1.00 0.00 C ATOM 316 O SER A 19 4.325 -17.624 6.474 1.00 0.00 O ATOM 317 CB SER A 19 5.998 -15.036 5.009 1.00 0.00 C ATOM 318 OG SER A 19 6.620 -14.610 3.797 1.00 0.00 O ATOM 0 H SER A 19 3.809 -14.599 3.814 1.00 0.00 H new ATOM 0 HA SER A 19 5.430 -16.994 4.329 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.538 -14.184 5.510 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.747 -15.440 5.690 1.00 0.00 H new ATOM 0 HG SER A 19 6.027 -13.988 3.326 1.00 0.00 H new ATOM 324 N GLU A 20 3.354 -15.599 6.481 1.00 0.00 N ATOM 325 CA GLU A 20 2.632 -15.817 7.711 1.00 0.00 C ATOM 326 C GLU A 20 1.430 -16.724 7.509 1.00 0.00 C ATOM 327 O GLU A 20 1.015 -17.419 8.437 1.00 0.00 O ATOM 328 CB GLU A 20 2.152 -14.487 8.284 1.00 0.00 C ATOM 329 CG GLU A 20 3.249 -13.474 8.546 1.00 0.00 C ATOM 330 CD GLU A 20 2.710 -12.222 9.190 1.00 0.00 C ATOM 331 OE1 GLU A 20 2.418 -12.249 10.410 1.00 0.00 O ATOM 332 OE2 GLU A 20 2.548 -11.197 8.504 1.00 0.00 O ATOM 0 H GLU A 20 3.165 -14.698 6.041 1.00 0.00 H new ATOM 0 HA GLU A 20 3.320 -16.301 8.404 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.430 -14.050 7.594 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.624 -14.679 9.218 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.007 -13.918 9.191 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.740 -13.218 7.607 1.00 0.00 H new ATOM 339 N GLN A 21 0.885 -16.763 6.313 1.00 0.00 N ATOM 340 CA GLN A 21 -0.294 -17.554 6.071 1.00 0.00 C ATOM 341 C GLN A 21 -0.046 -18.542 4.956 1.00 0.00 C ATOM 342 O GLN A 21 1.016 -18.531 4.329 1.00 0.00 O ATOM 343 CB GLN A 21 -1.508 -16.668 5.742 1.00 0.00 C ATOM 344 CG GLN A 21 -1.863 -15.657 6.827 1.00 0.00 C ATOM 345 CD GLN A 21 -2.081 -16.295 8.194 1.00 0.00 C ATOM 346 OE1 GLN A 21 -2.505 -17.450 8.306 1.00 0.00 O ATOM 347 NE2 GLN A 21 -1.780 -15.565 9.230 1.00 0.00 N ATOM 0 H GLN A 21 1.239 -16.259 5.500 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.520 -18.103 6.985 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.310 -16.132 4.814 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.372 -17.308 5.563 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.065 -14.918 6.901 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.767 -15.122 6.535 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.432 -14.615 9.101 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -1.892 -15.944 10.171 1.00 0.00 H new ATOM 356 N GLN A 22 -1.010 -19.389 4.726 1.00 0.00 N ATOM 357 CA GLN A 22 -0.946 -20.399 3.705 1.00 0.00 C ATOM 358 C GLN A 22 -2.343 -20.841 3.408 1.00 0.00 C ATOM 359 O GLN A 22 -3.258 -20.499 4.167 1.00 0.00 O ATOM 360 CB GLN A 22 -0.101 -21.588 4.172 1.00 0.00 C ATOM 361 CG GLN A 22 -0.583 -22.229 5.467 1.00 0.00 C ATOM 362 CD GLN A 22 0.378 -23.260 6.005 1.00 0.00 C ATOM 363 OE1 GLN A 22 0.302 -24.441 5.677 1.00 0.00 O ATOM 364 NE2 GLN A 22 1.275 -22.834 6.844 1.00 0.00 N ATOM 0 H GLN A 22 -1.882 -19.397 5.255 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.477 -19.993 2.809 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.093 -22.344 3.387 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.929 -21.257 4.306 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.732 -21.452 6.217 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.552 -22.697 5.296 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.310 -21.846 7.095 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.944 -23.488 7.251 1.00 0.00 H new ATOM 373 N GLY A 23 -2.497 -21.545 2.313 1.00 0.00 N ATOM 374 CA GLY A 23 -3.769 -22.111 1.893 1.00 0.00 C ATOM 375 C GLY A 23 -4.947 -21.153 1.941 1.00 0.00 C ATOM 376 O GLY A 23 -4.942 -20.090 1.295 1.00 0.00 O ATOM 0 H GLY A 23 -1.730 -21.748 1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.665 -22.483 0.874 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.993 -22.970 2.525 1.00 0.00 H new ATOM 380 N GLN A 24 -5.927 -21.514 2.755 1.00 0.00 N ATOM 381 CA GLN A 24 -7.155 -20.755 2.897 1.00 0.00 C ATOM 382 C GLN A 24 -6.876 -19.391 3.496 1.00 0.00 C ATOM 383 O GLN A 24 -7.360 -18.391 3.003 1.00 0.00 O ATOM 384 CB GLN A 24 -8.183 -21.523 3.744 1.00 0.00 C ATOM 385 CG GLN A 24 -8.600 -22.857 3.142 1.00 0.00 C ATOM 386 CD GLN A 24 -9.594 -23.615 4.002 1.00 0.00 C ATOM 387 OE1 GLN A 24 -9.218 -24.421 4.866 1.00 0.00 O ATOM 388 NE2 GLN A 24 -10.855 -23.370 3.794 1.00 0.00 N ATOM 0 H GLN A 24 -5.890 -22.349 3.339 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.579 -20.611 1.903 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.766 -21.697 4.736 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.069 -20.901 3.876 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.038 -22.684 2.159 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.714 -23.474 2.992 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.133 -22.701 3.076 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.566 -23.847 4.349 1.00 0.00 H new ATOM 397 N ARG A 25 -6.041 -19.353 4.520 1.00 0.00 N ATOM 398 CA ARG A 25 -5.685 -18.108 5.165 1.00 0.00 C ATOM 399 C ARG A 25 -4.963 -17.179 4.218 1.00 0.00 C ATOM 400 O ARG A 25 -5.120 -15.966 4.297 1.00 0.00 O ATOM 401 CB ARG A 25 -4.823 -18.377 6.369 1.00 0.00 C ATOM 402 CG ARG A 25 -5.530 -19.131 7.457 1.00 0.00 C ATOM 403 CD ARG A 25 -6.660 -18.320 8.056 1.00 0.00 C ATOM 404 NE ARG A 25 -6.212 -17.048 8.641 1.00 0.00 N ATOM 405 CZ ARG A 25 -6.901 -15.896 8.562 1.00 0.00 C ATOM 406 NH1 ARG A 25 -7.949 -15.794 7.740 1.00 0.00 N ATOM 407 NH2 ARG A 25 -6.516 -14.842 9.269 1.00 0.00 N ATOM 0 H ARG A 25 -5.596 -20.178 4.922 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.609 -17.621 5.478 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.945 -18.943 6.058 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.466 -17.428 6.769 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.925 -20.064 7.056 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.818 -19.396 8.239 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.402 -18.116 7.284 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.156 -18.912 8.825 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.322 -17.039 9.139 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.229 -16.592 7.169 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.469 -14.918 7.683 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.697 -14.905 9.873 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.039 -13.969 9.208 1.00 0.00 H new ATOM 421 N LEU A 26 -4.182 -17.749 3.314 1.00 0.00 N ATOM 422 CA LEU A 26 -3.456 -16.949 2.356 1.00 0.00 C ATOM 423 C LEU A 26 -4.394 -16.231 1.428 1.00 0.00 C ATOM 424 O LEU A 26 -4.337 -15.009 1.343 1.00 0.00 O ATOM 425 CB LEU A 26 -2.435 -17.754 1.559 1.00 0.00 C ATOM 426 CG LEU A 26 -1.760 -16.989 0.412 1.00 0.00 C ATOM 427 CD1 LEU A 26 -1.044 -15.763 0.913 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.819 -17.858 -0.364 1.00 0.00 C ATOM 0 H LEU A 26 -4.039 -18.755 3.228 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.899 -16.214 2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.664 -18.111 2.241 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.929 -18.634 1.148 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.556 -16.672 -0.262 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.578 -15.246 0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.758 -15.097 1.398 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.277 -16.057 1.630 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.364 -17.276 -1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.040 -18.234 0.299 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.368 -18.697 -0.791 1.00 0.00 H new ATOM 440 N GLN A 27 -5.269 -16.978 0.761 1.00 0.00 N ATOM 441 CA GLN A 27 -6.208 -16.393 -0.190 1.00 0.00 C ATOM 442 C GLN A 27 -7.074 -15.315 0.462 1.00 0.00 C ATOM 443 O GLN A 27 -7.356 -14.291 -0.160 1.00 0.00 O ATOM 444 CB GLN A 27 -7.057 -17.462 -0.904 1.00 0.00 C ATOM 445 CG GLN A 27 -7.815 -18.385 0.020 1.00 0.00 C ATOM 446 CD GLN A 27 -8.649 -19.397 -0.715 1.00 0.00 C ATOM 447 OE1 GLN A 27 -9.816 -19.147 -1.017 1.00 0.00 O ATOM 448 NE2 GLN A 27 -8.077 -20.532 -1.013 1.00 0.00 N ATOM 0 H GLN A 27 -5.347 -17.990 0.862 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.613 -15.904 -0.962 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.769 -16.962 -1.561 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.404 -18.061 -1.539 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.107 -18.905 0.665 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.461 -17.792 0.668 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.107 -20.700 -0.745 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.600 -21.250 -1.514 1.00 0.00 H new ATOM 457 N GLU A 28 -7.443 -15.530 1.726 1.00 0.00 N ATOM 458 CA GLU A 28 -8.209 -14.547 2.489 1.00 0.00 C ATOM 459 C GLU A 28 -7.356 -13.282 2.726 1.00 0.00 C ATOM 460 O GLU A 28 -7.789 -12.144 2.439 1.00 0.00 O ATOM 461 CB GLU A 28 -8.626 -15.128 3.853 1.00 0.00 C ATOM 462 CG GLU A 28 -9.487 -16.378 3.801 1.00 0.00 C ATOM 463 CD GLU A 28 -9.858 -16.870 5.184 1.00 0.00 C ATOM 464 OE1 GLU A 28 -10.997 -16.617 5.631 1.00 0.00 O ATOM 465 OE2 GLU A 28 -9.022 -17.481 5.872 1.00 0.00 O ATOM 0 H GLU A 28 -7.222 -16.381 2.243 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.101 -14.292 1.917 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.724 -15.354 4.422 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.167 -14.359 4.405 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.395 -16.169 3.235 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.953 -17.164 3.268 1.00 0.00 H new ATOM 472 N CYS A 29 -6.144 -13.504 3.221 1.00 0.00 N ATOM 473 CA CYS A 29 -5.193 -12.450 3.576 1.00 0.00 C ATOM 474 C CYS A 29 -4.820 -11.607 2.357 1.00 0.00 C ATOM 475 O CYS A 29 -5.028 -10.385 2.345 1.00 0.00 O ATOM 476 CB CYS A 29 -3.926 -13.088 4.199 1.00 0.00 C ATOM 477 SG CYS A 29 -2.702 -11.924 4.915 1.00 0.00 S ATOM 0 H CYS A 29 -5.784 -14.443 3.392 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.663 -11.788 4.304 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.240 -13.779 4.981 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.428 -13.680 3.431 1.00 0.00 H new ATOM 482 N GLN A 30 -4.332 -12.267 1.306 1.00 0.00 N ATOM 483 CA GLN A 30 -3.862 -11.576 0.110 1.00 0.00 C ATOM 484 C GLN A 30 -5.013 -10.871 -0.624 1.00 0.00 C ATOM 485 O GLN A 30 -4.797 -9.862 -1.300 1.00 0.00 O ATOM 486 CB GLN A 30 -3.075 -12.534 -0.809 1.00 0.00 C ATOM 487 CG GLN A 30 -3.902 -13.673 -1.367 1.00 0.00 C ATOM 488 CD GLN A 30 -3.097 -14.761 -2.058 1.00 0.00 C ATOM 489 OE1 GLN A 30 -3.515 -15.903 -2.086 1.00 0.00 O ATOM 490 NE2 GLN A 30 -1.926 -14.447 -2.553 1.00 0.00 N ATOM 0 H GLN A 30 -4.253 -13.283 1.261 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.171 -10.793 0.422 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.656 -11.963 -1.638 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.235 -12.948 -0.251 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.472 -14.122 -0.554 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.623 -13.267 -2.076 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.599 -13.481 -2.517 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.341 -15.168 -2.975 1.00 0.00 H new ATOM 499 N GLN A 31 -6.237 -11.382 -0.449 1.00 0.00 N ATOM 500 CA GLN A 31 -7.427 -10.752 -1.014 1.00 0.00 C ATOM 501 C GLN A 31 -7.609 -9.377 -0.394 1.00 0.00 C ATOM 502 O GLN A 31 -7.872 -8.388 -1.097 1.00 0.00 O ATOM 503 CB GLN A 31 -8.668 -11.599 -0.737 1.00 0.00 C ATOM 504 CG GLN A 31 -9.960 -11.036 -1.309 1.00 0.00 C ATOM 505 CD GLN A 31 -9.934 -10.926 -2.815 1.00 0.00 C ATOM 506 OE1 GLN A 31 -9.267 -11.689 -3.497 1.00 0.00 O ATOM 507 NE2 GLN A 31 -10.672 -10.002 -3.342 1.00 0.00 N ATOM 0 H GLN A 31 -6.426 -12.233 0.082 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.298 -10.663 -2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.509 -12.597 -1.146 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.782 -11.711 0.341 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.792 -11.673 -1.010 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.143 -10.051 -0.880 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.217 -9.381 -2.744 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.709 -9.895 -4.356 1.00 0.00 H new ATOM 516 N ARG A 32 -7.430 -9.312 0.923 1.00 0.00 N ATOM 517 CA ARG A 32 -7.540 -8.059 1.653 1.00 0.00 C ATOM 518 C ARG A 32 -6.489 -7.073 1.198 1.00 0.00 C ATOM 519 O ARG A 32 -6.755 -5.873 1.128 1.00 0.00 O ATOM 520 CB ARG A 32 -7.427 -8.263 3.151 1.00 0.00 C ATOM 521 CG ARG A 32 -8.613 -8.931 3.794 1.00 0.00 C ATOM 522 CD ARG A 32 -8.401 -9.047 5.285 1.00 0.00 C ATOM 523 NE ARG A 32 -7.325 -9.979 5.613 1.00 0.00 N ATOM 524 CZ ARG A 32 -6.210 -9.684 6.281 1.00 0.00 C ATOM 525 NH1 ARG A 32 -5.890 -8.423 6.528 1.00 0.00 N ATOM 526 NH2 ARG A 32 -5.394 -10.656 6.668 1.00 0.00 N ATOM 0 H ARG A 32 -7.207 -10.119 1.506 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.530 -7.657 1.436 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.538 -8.860 3.355 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.275 -7.293 3.624 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.517 -8.357 3.591 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.761 -9.921 3.362 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.168 -8.065 5.696 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.325 -9.379 5.758 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.437 -10.944 5.302 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.498 -7.670 6.206 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.035 -8.205 7.040 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.620 -11.627 6.454 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.540 -10.432 7.179 1.00 0.00 H new ATOM 540 N CYS A 33 -5.310 -7.580 0.874 1.00 0.00 N ATOM 541 CA CYS A 33 -4.219 -6.752 0.376 1.00 0.00 C ATOM 542 C CYS A 33 -4.649 -6.039 -0.896 1.00 0.00 C ATOM 543 O CYS A 33 -4.403 -4.830 -1.067 1.00 0.00 O ATOM 544 CB CYS A 33 -2.995 -7.610 0.080 1.00 0.00 C ATOM 545 SG CYS A 33 -2.459 -8.639 1.466 1.00 0.00 S ATOM 0 H CYS A 33 -5.081 -8.571 0.948 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.966 -6.017 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.214 -8.253 -0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.172 -6.959 -0.215 1.00 0.00 H new ATOM 550 N GLN A 34 -5.327 -6.786 -1.770 1.00 0.00 N ATOM 551 CA GLN A 34 -5.825 -6.253 -3.027 1.00 0.00 C ATOM 552 C GLN A 34 -6.882 -5.201 -2.756 1.00 0.00 C ATOM 553 O GLN A 34 -6.933 -4.168 -3.422 1.00 0.00 O ATOM 554 CB GLN A 34 -6.433 -7.364 -3.884 1.00 0.00 C ATOM 555 CG GLN A 34 -5.475 -8.482 -4.248 1.00 0.00 C ATOM 556 CD GLN A 34 -6.131 -9.539 -5.112 1.00 0.00 C ATOM 557 OE1 GLN A 34 -6.710 -10.494 -4.613 1.00 0.00 O ATOM 558 NE2 GLN A 34 -6.043 -9.387 -6.401 1.00 0.00 N ATOM 0 H GLN A 34 -5.542 -7.772 -1.622 1.00 0.00 H new ATOM 0 HA GLN A 34 -4.988 -5.809 -3.565 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.282 -7.791 -3.351 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.822 -6.924 -4.802 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.617 -8.065 -4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -5.096 -8.944 -3.337 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.553 -8.580 -6.787 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.464 -10.075 -7.026 1.00 0.00 H new ATOM 567 N GLN A 35 -7.711 -5.458 -1.753 1.00 0.00 N ATOM 568 CA GLN A 35 -8.779 -4.540 -1.411 1.00 0.00 C ATOM 569 C GLN A 35 -8.212 -3.227 -0.881 1.00 0.00 C ATOM 570 O GLN A 35 -8.690 -2.147 -1.255 1.00 0.00 O ATOM 571 CB GLN A 35 -9.782 -5.141 -0.417 1.00 0.00 C ATOM 572 CG GLN A 35 -10.447 -6.447 -0.863 1.00 0.00 C ATOM 573 CD GLN A 35 -10.917 -6.423 -2.306 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.028 -6.000 -2.616 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.105 -6.943 -3.183 1.00 0.00 N ATOM 0 H GLN A 35 -7.662 -6.291 -1.167 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.330 -4.341 -2.330 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.269 -5.319 0.528 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.561 -4.404 -0.223 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.742 -7.268 -0.732 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.299 -6.652 -0.215 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.189 -7.285 -2.891 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.385 -7.008 -4.162 1.00 0.00 H new ATOM 584 N GLU A 36 -7.172 -3.328 -0.033 1.00 0.00 N ATOM 585 CA GLU A 36 -6.467 -2.155 0.501 1.00 0.00 C ATOM 586 C GLU A 36 -5.967 -1.303 -0.640 1.00 0.00 C ATOM 587 O GLU A 36 -6.191 -0.101 -0.665 1.00 0.00 O ATOM 588 CB GLU A 36 -5.252 -2.558 1.338 1.00 0.00 C ATOM 589 CG GLU A 36 -5.536 -3.287 2.634 1.00 0.00 C ATOM 590 CD GLU A 36 -4.259 -3.628 3.361 1.00 0.00 C ATOM 591 OE1 GLU A 36 -3.822 -2.858 4.231 1.00 0.00 O ATOM 592 OE2 GLU A 36 -3.645 -4.654 3.052 1.00 0.00 O ATOM 0 H GLU A 36 -6.801 -4.219 0.297 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.174 -1.611 1.127 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.610 -3.190 0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.684 -1.657 1.571 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.166 -2.667 3.272 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.094 -4.200 2.426 1.00 0.00 H new ATOM 599 N TYR A 37 -5.312 -1.963 -1.583 1.00 0.00 N ATOM 600 CA TYR A 37 -4.728 -1.344 -2.768 1.00 0.00 C ATOM 601 C TYR A 37 -5.727 -0.449 -3.504 1.00 0.00 C ATOM 602 O TYR A 37 -5.444 0.721 -3.762 1.00 0.00 O ATOM 603 CB TYR A 37 -4.188 -2.439 -3.706 1.00 0.00 C ATOM 604 CG TYR A 37 -3.694 -1.934 -5.044 1.00 0.00 C ATOM 605 CD1 TYR A 37 -4.398 -2.204 -6.215 1.00 0.00 C ATOM 606 CD2 TYR A 37 -2.547 -1.178 -5.134 1.00 0.00 C ATOM 607 CE1 TYR A 37 -3.957 -1.729 -7.432 1.00 0.00 C ATOM 608 CE2 TYR A 37 -2.099 -0.701 -6.340 1.00 0.00 C ATOM 609 CZ TYR A 37 -2.806 -0.978 -7.488 1.00 0.00 C ATOM 610 OH TYR A 37 -2.363 -0.490 -8.699 1.00 0.00 O ATOM 0 H TYR A 37 -5.167 -2.972 -1.546 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.909 -0.702 -2.444 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.372 -2.959 -3.204 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.975 -3.173 -3.878 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.302 -2.794 -6.169 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -1.988 -0.956 -4.237 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.511 -1.945 -8.334 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.196 -0.111 -6.388 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.538 0.021 -8.564 1.00 0.00 H new ATOM 620 N GLN A 38 -6.891 -0.995 -3.799 1.00 0.00 N ATOM 621 CA GLN A 38 -7.925 -0.277 -4.548 1.00 0.00 C ATOM 622 C GLN A 38 -8.412 0.944 -3.770 1.00 0.00 C ATOM 623 O GLN A 38 -8.640 2.022 -4.341 1.00 0.00 O ATOM 624 CB GLN A 38 -9.110 -1.197 -4.830 1.00 0.00 C ATOM 625 CG GLN A 38 -8.738 -2.504 -5.499 1.00 0.00 C ATOM 626 CD GLN A 38 -9.943 -3.347 -5.820 1.00 0.00 C ATOM 627 OE1 GLN A 38 -10.393 -4.155 -5.003 1.00 0.00 O ATOM 628 NE2 GLN A 38 -10.460 -3.197 -7.009 1.00 0.00 N ATOM 0 H GLN A 38 -7.154 -1.944 -3.531 1.00 0.00 H new ATOM 0 HA GLN A 38 -7.487 0.054 -5.490 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.618 -1.415 -3.890 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -9.823 -0.668 -5.463 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.189 -2.296 -6.417 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.068 -3.065 -4.847 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.060 -2.518 -7.657 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -11.264 -3.758 -7.290 1.00 0.00 H new ATOM 637 N ARG A 39 -8.526 0.774 -2.470 1.00 0.00 N ATOM 638 CA ARG A 39 -9.021 1.811 -1.588 1.00 0.00 C ATOM 639 C ARG A 39 -7.978 2.911 -1.395 1.00 0.00 C ATOM 640 O ARG A 39 -8.313 4.100 -1.347 1.00 0.00 O ATOM 641 CB ARG A 39 -9.450 1.205 -0.246 1.00 0.00 C ATOM 642 CG ARG A 39 -10.599 0.213 -0.375 1.00 0.00 C ATOM 643 CD ARG A 39 -10.902 -0.490 0.939 1.00 0.00 C ATOM 644 NE ARG A 39 -11.969 -1.502 0.791 1.00 0.00 N ATOM 645 CZ ARG A 39 -11.994 -2.702 1.409 1.00 0.00 C ATOM 646 NH1 ARG A 39 -10.988 -3.073 2.185 1.00 0.00 N ATOM 647 NH2 ARG A 39 -13.022 -3.533 1.235 1.00 0.00 N ATOM 0 H ARG A 39 -8.277 -0.092 -1.992 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.895 2.270 -2.049 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.595 0.704 0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.746 2.008 0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.491 0.736 -0.719 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -10.352 -0.530 -1.134 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.997 -0.969 1.311 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.202 0.247 1.684 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.748 -1.276 0.173 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.190 -2.451 2.318 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.011 -3.980 2.650 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -13.798 -3.264 0.631 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.032 -4.438 1.706 1.00 0.00 H new ATOM 661 N GLU A 40 -6.724 2.520 -1.325 1.00 0.00 N ATOM 662 CA GLU A 40 -5.644 3.467 -1.134 1.00 0.00 C ATOM 663 C GLU A 40 -5.321 4.248 -2.389 1.00 0.00 C ATOM 664 O GLU A 40 -4.808 5.368 -2.306 1.00 0.00 O ATOM 665 CB GLU A 40 -4.408 2.812 -0.541 1.00 0.00 C ATOM 666 CG GLU A 40 -4.599 2.394 0.897 1.00 0.00 C ATOM 667 CD GLU A 40 -5.011 3.561 1.764 1.00 0.00 C ATOM 668 OE1 GLU A 40 -4.180 4.450 2.018 1.00 0.00 O ATOM 669 OE2 GLU A 40 -6.170 3.604 2.220 1.00 0.00 O ATOM 0 H GLU A 40 -6.425 1.548 -1.398 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.004 4.193 -0.405 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.145 1.938 -1.137 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.569 3.505 -0.605 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.357 1.613 0.952 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.672 1.966 1.278 1.00 0.00 H new ATOM 676 N LYS A 41 -5.592 3.663 -3.553 1.00 0.00 N ATOM 677 CA LYS A 41 -5.450 4.384 -4.800 1.00 0.00 C ATOM 678 C LYS A 41 -6.326 5.622 -4.779 1.00 0.00 C ATOM 679 O LYS A 41 -5.858 6.721 -5.071 1.00 0.00 O ATOM 680 CB LYS A 41 -5.797 3.505 -6.001 1.00 0.00 C ATOM 681 CG LYS A 41 -4.731 2.475 -6.397 1.00 0.00 C ATOM 682 CD LYS A 41 -3.442 3.133 -6.925 1.00 0.00 C ATOM 683 CE LYS A 41 -3.733 4.071 -8.095 1.00 0.00 C ATOM 684 NZ LYS A 41 -2.506 4.569 -8.762 1.00 0.00 N ATOM 0 H LYS A 41 -5.908 2.698 -3.651 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.406 4.681 -4.903 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.726 2.976 -5.786 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.989 4.151 -6.858 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.491 1.855 -5.533 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.137 1.813 -7.162 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.961 3.690 -6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.741 2.361 -7.242 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.350 3.549 -8.826 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.314 4.920 -7.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.709 5.476 -9.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.757 4.705 -8.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.191 3.877 -9.471 1.00 0.00 H new ATOM 698 N GLY A 42 -7.583 5.437 -4.401 1.00 0.00 N ATOM 699 CA GLY A 42 -8.507 6.545 -4.264 1.00 0.00 C ATOM 700 C GLY A 42 -8.982 7.100 -5.586 1.00 0.00 C ATOM 701 O GLY A 42 -10.141 6.941 -5.947 1.00 0.00 O ATOM 0 H GLY A 42 -7.984 4.525 -4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.371 6.218 -3.685 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.025 7.341 -3.697 1.00 0.00 H new ATOM 705 N GLN A 43 -8.090 7.731 -6.298 1.00 0.00 N ATOM 706 CA GLN A 43 -8.394 8.356 -7.560 1.00 0.00 C ATOM 707 C GLN A 43 -8.155 7.373 -8.676 1.00 0.00 C ATOM 708 O GLN A 43 -7.291 6.493 -8.559 1.00 0.00 O ATOM 709 CB GLN A 43 -7.502 9.588 -7.807 1.00 0.00 C ATOM 710 CG GLN A 43 -7.561 10.681 -6.747 1.00 0.00 C ATOM 711 CD GLN A 43 -6.842 10.343 -5.461 1.00 0.00 C ATOM 712 OE1 GLN A 43 -5.788 9.582 -5.549 1.00 0.00 O flip ATOM 713 NE2 GLN A 43 -7.214 10.796 -4.393 1.00 0.00 N flip ATOM 0 H GLN A 43 -7.115 7.828 -6.015 1.00 0.00 H new ATOM 0 HA GLN A 43 -9.437 8.671 -7.532 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -6.469 9.252 -7.896 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.779 10.025 -8.766 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.132 11.594 -7.160 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.606 10.894 -6.520 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.043 11.389 -4.352 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -6.697 10.582 -3.540 1.00 0.00 H new ATOM 722 N HIS A 44 -8.882 7.509 -9.749 1.00 0.00 N ATOM 723 CA HIS A 44 -8.674 6.655 -10.914 1.00 0.00 C ATOM 724 C HIS A 44 -7.700 7.330 -11.878 1.00 0.00 C ATOM 725 O HIS A 44 -7.182 6.718 -12.812 1.00 0.00 O ATOM 726 CB HIS A 44 -10.015 6.291 -11.600 1.00 0.00 C ATOM 727 CG HIS A 44 -10.842 7.459 -12.074 1.00 0.00 C ATOM 728 ND1 HIS A 44 -11.816 8.067 -11.316 1.00 0.00 N ATOM 729 CD2 HIS A 44 -10.836 8.109 -13.259 1.00 0.00 C ATOM 730 CE1 HIS A 44 -12.365 9.042 -12.043 1.00 0.00 C ATOM 731 NE2 HIS A 44 -11.803 9.114 -13.240 1.00 0.00 N ATOM 0 H HIS A 44 -9.626 8.198 -9.854 1.00 0.00 H new ATOM 0 HA HIS A 44 -8.234 5.713 -10.587 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -9.803 5.649 -12.455 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -10.613 5.705 -10.902 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -10.184 7.885 -14.091 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -13.161 9.686 -11.701 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -12.030 9.767 -13.990 1.00 0.00 H new ATOM 739 N GLN A 45 -7.451 8.594 -11.614 1.00 0.00 N ATOM 740 CA GLN A 45 -6.546 9.394 -12.397 1.00 0.00 C ATOM 741 C GLN A 45 -5.114 9.154 -11.963 1.00 0.00 C ATOM 742 O GLN A 45 -4.845 8.864 -10.783 1.00 0.00 O ATOM 743 CB GLN A 45 -6.894 10.861 -12.251 1.00 0.00 C ATOM 744 CG GLN A 45 -8.245 11.234 -12.822 1.00 0.00 C ATOM 745 CD GLN A 45 -8.595 12.694 -12.605 1.00 0.00 C ATOM 746 OE1 GLN A 45 -9.765 13.039 -12.480 1.00 0.00 O ATOM 747 NE2 GLN A 45 -7.611 13.554 -12.580 1.00 0.00 N ATOM 0 H GLN A 45 -7.879 9.098 -10.838 1.00 0.00 H new ATOM 0 HA GLN A 45 -6.644 9.107 -13.444 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.873 11.125 -11.194 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.126 11.457 -12.744 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -8.254 11.018 -13.890 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.012 10.610 -12.364 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.649 13.232 -12.687 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.805 14.547 -12.453 1.00 0.00 H new ATOM 756 N GLY A 46 -4.208 9.281 -12.897 1.00 0.00 N ATOM 757 CA GLY A 46 -2.820 9.035 -12.628 1.00 0.00 C ATOM 758 C GLY A 46 -2.082 10.270 -12.169 1.00 0.00 C ATOM 759 O GLY A 46 -1.531 11.010 -12.982 1.00 0.00 O ATOM 0 H GLY A 46 -4.412 9.556 -13.858 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.735 8.262 -11.864 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.344 8.647 -13.529 1.00 0.00 H new ATOM 763 N GLU A 47 -2.123 10.517 -10.869 1.00 0.00 N ATOM 764 CA GLU A 47 -1.376 11.597 -10.190 1.00 0.00 C ATOM 765 C GLU A 47 -1.820 13.013 -10.567 1.00 0.00 C ATOM 766 O GLU A 47 -1.231 14.000 -10.118 1.00 0.00 O ATOM 767 CB GLU A 47 0.137 11.421 -10.333 1.00 0.00 C ATOM 768 CG GLU A 47 0.644 10.116 -9.750 1.00 0.00 C ATOM 769 CD GLU A 47 2.148 10.000 -9.754 1.00 0.00 C ATOM 770 OE1 GLU A 47 2.738 9.634 -10.796 1.00 0.00 O ATOM 771 OE2 GLU A 47 2.769 10.240 -8.698 1.00 0.00 O ATOM 0 H GLU A 47 -2.690 9.963 -10.227 1.00 0.00 H new ATOM 0 HA GLU A 47 -1.632 11.492 -9.136 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.404 11.468 -11.389 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.641 12.252 -9.840 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.283 10.020 -8.726 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.222 9.286 -10.316 1.00 0.00 H new ATOM 778 N THR A 48 -2.855 13.109 -11.346 1.00 0.00 N ATOM 779 CA THR A 48 -3.427 14.383 -11.733 1.00 0.00 C ATOM 780 C THR A 48 -4.433 14.847 -10.674 1.00 0.00 C ATOM 781 O THR A 48 -4.840 16.018 -10.619 1.00 0.00 O ATOM 782 CB THR A 48 -4.109 14.248 -13.099 1.00 0.00 C ATOM 783 OG1 THR A 48 -4.834 13.001 -13.132 1.00 0.00 O ATOM 784 CG2 THR A 48 -3.090 14.273 -14.224 1.00 0.00 C ATOM 0 H THR A 48 -3.338 12.302 -11.740 1.00 0.00 H new ATOM 0 HA THR A 48 -2.635 15.128 -11.808 1.00 0.00 H new ATOM 0 HB THR A 48 -4.788 15.089 -13.240 1.00 0.00 H new ATOM 0 HG1 THR A 48 -5.277 12.903 -14.001 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.602 14.175 -15.181 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.544 15.216 -14.199 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.391 13.446 -14.100 1.00 0.00 H new ATOM 792 N ASN A 49 -4.780 13.927 -9.827 1.00 0.00 N ATOM 793 CA ASN A 49 -5.705 14.113 -8.761 1.00 0.00 C ATOM 794 C ASN A 49 -5.177 13.268 -7.648 1.00 0.00 C ATOM 795 O ASN A 49 -4.753 12.133 -7.944 1.00 0.00 O ATOM 796 CB ASN A 49 -7.115 13.664 -9.190 1.00 0.00 C ATOM 797 CG ASN A 49 -8.187 13.819 -8.113 1.00 0.00 C ATOM 798 OD1 ASN A 49 -8.032 14.780 -7.236 1.00 0.00 O flip ATOM 799 ND2 ASN A 49 -9.168 13.056 -8.090 1.00 0.00 N flip ATOM 800 OXT ASN A 49 -5.086 13.732 -6.498 1.00 0.00 O ATOM 0 H ASN A 49 -4.404 12.980 -9.866 1.00 0.00 H new ATOM 0 HA ASN A 49 -5.798 15.157 -8.463 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -7.414 14.238 -10.067 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -7.072 12.618 -9.494 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -9.257 12.318 -8.789 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -9.884 13.168 -7.372 1.00 0.00 H new TER 807 ASN A 49