USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 495 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0064 F(o=-1.1!,f=-0.0064) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= -0.213 F(o=-2.4,f=-0.21) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.0088) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 31:sc= 0.384 USER MOD Single : A 54 GLN :FLIP amide:sc= 1.11 F(o=-0.29,f=1.1) USER MOD Single : A 58 SER OG : rot 32:sc= 0.176 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 9.519 6.604 -5.771 1.00 0.00 N ATOM 23 CA PHE A 2 8.459 5.896 -5.063 1.00 0.00 C ATOM 24 C PHE A 2 8.620 6.060 -3.553 1.00 0.00 C ATOM 25 O PHE A 2 9.734 6.010 -3.030 1.00 0.00 O ATOM 26 CB PHE A 2 8.466 4.412 -5.437 1.00 0.00 C ATOM 27 CG PHE A 2 8.630 4.167 -6.909 1.00 0.00 C ATOM 28 CD1 PHE A 2 7.534 4.198 -7.756 1.00 0.00 C ATOM 29 CD2 PHE A 2 9.881 3.906 -7.447 1.00 0.00 C ATOM 30 CE1 PHE A 2 7.682 3.973 -9.112 1.00 0.00 C ATOM 31 CE2 PHE A 2 10.035 3.680 -8.802 1.00 0.00 C ATOM 32 CZ PHE A 2 8.933 3.714 -9.635 1.00 0.00 C ATOM 0 HA PHE A 2 7.502 6.327 -5.359 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.274 3.914 -4.901 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.534 3.957 -5.102 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.553 4.400 -7.352 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.745 3.879 -6.800 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.820 4.000 -9.762 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.015 3.477 -9.209 1.00 0.00 H new ATOM 0 HZ PHE A 2 9.050 3.538 -10.694 1.00 0.00 H new ATOM 42 N ASP A 3 7.502 6.256 -2.860 1.00 0.00 N ATOM 43 CA ASP A 3 7.518 6.436 -1.411 1.00 0.00 C ATOM 44 C ASP A 3 6.828 5.273 -0.703 1.00 0.00 C ATOM 45 O ASP A 3 5.621 5.085 -0.835 1.00 0.00 O ATOM 46 CB ASP A 3 6.832 7.749 -1.036 1.00 0.00 C ATOM 47 CG ASP A 3 7.024 8.105 0.426 1.00 0.00 C ATOM 48 OD1 ASP A 3 6.198 7.677 1.256 1.00 0.00 O ATOM 49 OD2 ASP A 3 8.004 8.814 0.739 1.00 0.00 O ATOM 0 H ASP A 3 6.573 6.294 -3.279 1.00 0.00 H new ATOM 0 HA ASP A 3 8.559 6.466 -1.088 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.227 8.553 -1.658 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.766 7.673 -1.252 1.00 0.00 H new ATOM 54 N ILE A 4 7.603 4.506 0.059 1.00 0.00 N ATOM 55 CA ILE A 4 7.071 3.362 0.789 1.00 0.00 C ATOM 56 C ILE A 4 6.479 3.780 2.131 1.00 0.00 C ATOM 57 O ILE A 4 7.171 4.332 2.986 1.00 0.00 O ATOM 58 CB ILE A 4 8.166 2.307 1.038 1.00 0.00 C ATOM 59 CG1 ILE A 4 8.942 2.026 -0.250 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.549 1.028 1.580 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.182 1.183 -0.040 1.00 0.00 C ATOM 0 H ILE A 4 8.604 4.658 0.186 1.00 0.00 H new ATOM 0 HA ILE A 4 6.283 2.933 0.169 1.00 0.00 H new ATOM 0 HB ILE A 4 8.864 2.697 1.779 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.285 1.520 -0.957 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.230 2.974 -0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.333 0.290 1.752 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.038 1.240 2.519 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.833 0.635 0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.681 1.025 -0.996 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.860 1.696 0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.900 0.220 0.386 1.00 0.00 H new ATOM 73 N TYR A 5 5.189 3.508 2.304 1.00 0.00 N ATOM 74 CA TYR A 5 4.486 3.837 3.539 1.00 0.00 C ATOM 75 C TYR A 5 4.417 2.617 4.451 1.00 0.00 C ATOM 76 O TYR A 5 4.496 1.479 3.985 1.00 0.00 O ATOM 77 CB TYR A 5 3.072 4.334 3.231 1.00 0.00 C ATOM 78 CG TYR A 5 3.034 5.655 2.494 1.00 0.00 C ATOM 79 CD1 TYR A 5 3.294 5.722 1.131 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.732 6.835 3.162 1.00 0.00 C ATOM 81 CE1 TYR A 5 3.256 6.927 0.455 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.693 8.044 2.494 1.00 0.00 C ATOM 83 CZ TYR A 5 2.954 8.085 1.141 1.00 0.00 C ATOM 84 OH TYR A 5 2.913 9.286 0.471 1.00 0.00 O ATOM 0 H TYR A 5 4.606 3.057 1.599 1.00 0.00 H new ATOM 0 HA TYR A 5 5.037 4.629 4.047 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.555 3.582 2.636 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.521 4.435 4.166 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.530 4.817 0.590 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.524 6.807 4.221 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.462 6.962 -0.605 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.459 8.952 3.029 1.00 0.00 H new ATOM 0 HH TYR A 5 2.685 10.003 1.099 1.00 0.00 H new ATOM 94 N VAL A 6 4.268 2.855 5.749 1.00 0.00 N ATOM 95 CA VAL A 6 4.185 1.769 6.719 1.00 0.00 C ATOM 96 C VAL A 6 2.779 1.659 7.304 1.00 0.00 C ATOM 97 O VAL A 6 2.182 2.657 7.706 1.00 0.00 O ATOM 98 CB VAL A 6 5.204 1.955 7.863 1.00 0.00 C ATOM 99 CG1 VAL A 6 4.990 3.287 8.567 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.118 0.800 8.852 1.00 0.00 C ATOM 0 H VAL A 6 4.202 3.789 6.154 1.00 0.00 H new ATOM 0 HA VAL A 6 4.421 0.848 6.186 1.00 0.00 H new ATOM 0 HB VAL A 6 6.204 1.959 7.430 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.720 3.396 9.369 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.113 4.100 7.852 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.984 3.320 8.985 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.844 0.950 9.651 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.115 0.759 9.277 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.333 -0.136 8.337 1.00 0.00 H new ATOM 110 N VAL A 7 2.255 0.438 7.339 1.00 0.00 N ATOM 111 CA VAL A 7 0.921 0.192 7.875 1.00 0.00 C ATOM 112 C VAL A 7 0.982 -0.109 9.370 1.00 0.00 C ATOM 113 O VAL A 7 1.595 -1.091 9.790 1.00 0.00 O ATOM 114 CB VAL A 7 0.235 -0.982 7.149 1.00 0.00 C ATOM 115 CG1 VAL A 7 -1.205 -1.136 7.617 1.00 0.00 C ATOM 116 CG2 VAL A 7 0.295 -0.786 5.643 1.00 0.00 C ATOM 0 H VAL A 7 2.734 -0.397 7.002 1.00 0.00 H new ATOM 0 HA VAL A 7 0.337 1.098 7.713 1.00 0.00 H new ATOM 0 HB VAL A 7 0.771 -1.899 7.396 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.671 -1.970 7.092 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.220 -1.328 8.690 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.757 -0.220 7.405 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.194 -1.624 5.147 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.214 0.140 5.376 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.336 -0.733 5.324 1.00 0.00 H new ATOM 126 N THR A 8 0.343 0.741 10.168 1.00 0.00 N ATOM 127 CA THR A 8 0.329 0.565 11.617 1.00 0.00 C ATOM 128 C THR A 8 -1.096 0.547 12.157 1.00 0.00 C ATOM 129 O THR A 8 -1.330 0.839 13.329 1.00 0.00 O ATOM 130 CB THR A 8 1.117 1.682 12.325 1.00 0.00 C ATOM 131 OG1 THR A 8 0.525 2.956 12.041 1.00 0.00 O ATOM 132 CG2 THR A 8 2.571 1.681 11.879 1.00 0.00 C ATOM 0 H THR A 8 -0.171 1.557 9.837 1.00 0.00 H new ATOM 0 HA THR A 8 0.804 -0.394 11.822 1.00 0.00 H new ATOM 0 HB THR A 8 1.082 1.498 13.399 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.031 3.661 12.496 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.109 2.478 12.392 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.026 0.721 12.123 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.621 1.843 10.802 1.00 0.00 H new ATOM 140 N ALA A 9 -2.044 0.195 11.296 1.00 0.00 N ATOM 141 CA ALA A 9 -3.448 0.139 11.687 1.00 0.00 C ATOM 142 C ALA A 9 -4.076 -1.192 11.289 1.00 0.00 C ATOM 143 O ALA A 9 -5.300 -1.317 11.245 1.00 0.00 O ATOM 144 CB ALA A 9 -4.213 1.294 11.061 1.00 0.00 C ATOM 0 H ALA A 9 -1.866 -0.056 10.323 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.503 0.225 12.772 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.260 1.242 11.360 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.786 2.238 11.398 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.142 1.231 9.975 1.00 0.00 H new ATOM 150 N ASP A 10 -3.227 -2.181 11.008 1.00 0.00 N ATOM 151 CA ASP A 10 -3.683 -3.513 10.613 1.00 0.00 C ATOM 152 C ASP A 10 -4.416 -3.473 9.273 1.00 0.00 C ATOM 153 O ASP A 10 -3.853 -3.830 8.239 1.00 0.00 O ATOM 154 CB ASP A 10 -4.590 -4.114 11.691 1.00 0.00 C ATOM 155 CG ASP A 10 -3.888 -4.244 13.028 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.233 -5.283 13.256 1.00 0.00 O ATOM 157 OD2 ASP A 10 -3.991 -3.307 13.846 1.00 0.00 O ATOM 0 H ASP A 10 -2.213 -2.083 11.047 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.802 -4.145 10.501 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.475 -3.489 11.807 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.934 -5.096 11.367 1.00 0.00 H new ATOM 162 N TYR A 11 -5.676 -3.041 9.303 1.00 0.00 N ATOM 163 CA TYR A 11 -6.492 -2.951 8.096 1.00 0.00 C ATOM 164 C TYR A 11 -6.688 -4.330 7.472 1.00 0.00 C ATOM 165 O TYR A 11 -5.926 -4.741 6.596 1.00 0.00 O ATOM 166 CB TYR A 11 -5.847 -2.003 7.080 1.00 0.00 C ATOM 167 CG TYR A 11 -6.796 -1.518 6.006 1.00 0.00 C ATOM 168 CD1 TYR A 11 -7.115 -2.320 4.916 1.00 0.00 C ATOM 169 CD2 TYR A 11 -7.372 -0.256 6.083 1.00 0.00 C ATOM 170 CE1 TYR A 11 -7.981 -1.877 3.934 1.00 0.00 C ATOM 171 CE2 TYR A 11 -8.240 0.193 5.105 1.00 0.00 C ATOM 172 CZ TYR A 11 -8.540 -0.621 4.034 1.00 0.00 C ATOM 173 OH TYR A 11 -9.403 -0.177 3.058 1.00 0.00 O ATOM 0 H TYR A 11 -6.154 -2.747 10.155 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.468 -2.554 8.377 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.441 -1.141 7.609 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.007 -2.511 6.606 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.679 -3.305 4.835 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.138 0.385 6.920 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.218 -2.512 3.093 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.681 1.176 5.180 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.709 0.727 3.279 1.00 0.00 H new ATOM 183 N LEU A 12 -7.703 -5.047 7.943 1.00 0.00 N ATOM 184 CA LEU A 12 -8.000 -6.381 7.434 1.00 0.00 C ATOM 185 C LEU A 12 -9.386 -6.427 6.786 1.00 0.00 C ATOM 186 O LEU A 12 -10.392 -6.185 7.452 1.00 0.00 O ATOM 187 CB LEU A 12 -7.918 -7.409 8.565 1.00 0.00 C ATOM 188 CG LEU A 12 -6.524 -7.606 9.166 1.00 0.00 C ATOM 189 CD1 LEU A 12 -6.593 -8.513 10.384 1.00 0.00 C ATOM 190 CD2 LEU A 12 -5.570 -8.180 8.127 1.00 0.00 C ATOM 0 H LEU A 12 -8.334 -4.726 8.677 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.258 -6.625 6.673 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.600 -7.106 9.360 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.273 -8.368 8.189 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.145 -6.634 9.481 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.593 -8.642 10.799 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.242 -8.064 11.136 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.993 -9.484 10.092 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.584 -8.313 8.572 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.945 -9.143 7.781 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.497 -7.495 7.282 1.00 0.00 H new ATOM 202 N PRO A 13 -9.462 -6.738 5.475 1.00 0.00 N ATOM 203 CA PRO A 13 -10.741 -6.816 4.755 1.00 0.00 C ATOM 204 C PRO A 13 -11.679 -7.860 5.352 1.00 0.00 C ATOM 205 O PRO A 13 -11.258 -8.968 5.686 1.00 0.00 O ATOM 206 CB PRO A 13 -10.337 -7.220 3.333 1.00 0.00 C ATOM 207 CG PRO A 13 -8.900 -6.848 3.219 1.00 0.00 C ATOM 208 CD PRO A 13 -8.320 -7.030 4.590 1.00 0.00 C ATOM 0 HA PRO A 13 -11.287 -5.874 4.804 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.482 -8.288 3.170 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.940 -6.699 2.589 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.389 -7.479 2.492 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.789 -5.818 2.881 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.943 -8.042 4.738 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.487 -6.351 4.769 1.00 0.00 H new ATOM 216 N LEU A 14 -12.951 -7.499 5.482 1.00 0.00 N ATOM 217 CA LEU A 14 -13.949 -8.405 6.035 1.00 0.00 C ATOM 218 C LEU A 14 -14.952 -8.836 4.965 1.00 0.00 C ATOM 219 O LEU A 14 -15.899 -8.113 4.655 1.00 0.00 O ATOM 220 CB LEU A 14 -14.678 -7.748 7.214 1.00 0.00 C ATOM 221 CG LEU A 14 -15.288 -6.371 6.933 1.00 0.00 C ATOM 222 CD1 LEU A 14 -16.440 -6.099 7.888 1.00 0.00 C ATOM 223 CD2 LEU A 14 -14.233 -5.281 7.054 1.00 0.00 C ATOM 0 H LEU A 14 -13.315 -6.585 5.212 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.432 -9.295 6.395 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.473 -8.417 7.544 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -13.977 -7.652 8.043 1.00 0.00 H new ATOM 0 HG LEU A 14 -15.671 -6.367 5.912 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -16.864 -5.117 7.677 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -17.208 -6.861 7.758 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -16.075 -6.123 8.915 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -14.687 -4.311 6.851 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.821 -5.284 8.063 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.435 -5.466 6.335 1.00 0.00 H new ATOM 235 N GLY A 15 -14.727 -10.017 4.396 1.00 0.00 N ATOM 236 CA GLY A 15 -15.618 -10.528 3.370 1.00 0.00 C ATOM 237 C GLY A 15 -14.977 -10.542 1.995 1.00 0.00 C ATOM 238 O GLY A 15 -13.969 -11.214 1.783 1.00 0.00 O ATOM 0 H GLY A 15 -13.944 -10.629 4.627 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -15.927 -11.540 3.633 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.520 -9.917 3.340 1.00 0.00 H new ATOM 242 N ALA A 16 -15.565 -9.801 1.061 1.00 0.00 N ATOM 243 CA ALA A 16 -15.046 -9.733 -0.299 1.00 0.00 C ATOM 244 C ALA A 16 -14.817 -8.288 -0.730 1.00 0.00 C ATOM 245 O ALA A 16 -15.767 -7.540 -0.955 1.00 0.00 O ATOM 246 CB ALA A 16 -15.995 -10.427 -1.264 1.00 0.00 C ATOM 0 H ALA A 16 -16.401 -9.239 1.222 1.00 0.00 H new ATOM 0 HA ALA A 16 -14.085 -10.248 -0.318 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.593 -10.367 -2.275 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.104 -11.473 -0.978 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -16.969 -9.938 -1.231 1.00 0.00 H new ATOM 252 N GLU A 17 -13.549 -7.905 -0.843 1.00 0.00 N ATOM 253 CA GLU A 17 -13.193 -6.549 -1.250 1.00 0.00 C ATOM 254 C GLU A 17 -12.898 -6.487 -2.746 1.00 0.00 C ATOM 255 O GLU A 17 -12.347 -7.426 -3.320 1.00 0.00 O ATOM 256 CB GLU A 17 -11.987 -6.049 -0.448 1.00 0.00 C ATOM 257 CG GLU A 17 -10.944 -7.120 -0.162 1.00 0.00 C ATOM 258 CD GLU A 17 -10.230 -7.598 -1.411 1.00 0.00 C ATOM 259 OE1 GLU A 17 -9.405 -6.833 -1.953 1.00 0.00 O ATOM 260 OE2 GLU A 17 -10.492 -8.740 -1.846 1.00 0.00 O ATOM 0 H GLU A 17 -12.751 -8.513 -0.659 1.00 0.00 H new ATOM 0 HA GLU A 17 -14.044 -5.900 -1.044 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.514 -5.233 -0.994 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.339 -5.638 0.498 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.210 -6.727 0.541 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.426 -7.969 0.322 1.00 0.00 H new ATOM 267 N GLN A 18 -13.277 -5.377 -3.373 1.00 0.00 N ATOM 268 CA GLN A 18 -13.055 -5.192 -4.804 1.00 0.00 C ATOM 269 C GLN A 18 -12.031 -4.091 -5.066 1.00 0.00 C ATOM 270 O GLN A 18 -12.050 -3.045 -4.414 1.00 0.00 O ATOM 271 CB GLN A 18 -14.373 -4.859 -5.508 1.00 0.00 C ATOM 272 CG GLN A 18 -15.061 -3.618 -4.962 1.00 0.00 C ATOM 273 CD GLN A 18 -16.394 -3.346 -5.632 1.00 0.00 C ATOM 274 OE1 GLN A 18 -17.075 -4.406 -6.054 1.00 0.00 O flip ATOM 275 NE2 GLN A 18 -16.811 -2.195 -5.766 1.00 0.00 N flip ATOM 0 H GLN A 18 -13.739 -4.592 -2.913 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.662 -6.126 -5.205 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -14.181 -4.719 -6.572 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -15.049 -5.709 -5.415 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -15.215 -3.735 -3.889 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -14.408 -2.756 -5.098 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -16.256 -1.409 -5.428 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -17.711 -2.028 -6.215 1.00 0.00 H new ATOM 284 N ASP A 19 -11.140 -4.336 -6.024 1.00 0.00 N ATOM 285 CA ASP A 19 -10.105 -3.371 -6.387 1.00 0.00 C ATOM 286 C ASP A 19 -9.257 -2.983 -5.177 1.00 0.00 C ATOM 287 O ASP A 19 -8.570 -1.960 -5.193 1.00 0.00 O ATOM 288 CB ASP A 19 -10.737 -2.121 -7.003 1.00 0.00 C ATOM 289 CG ASP A 19 -11.503 -2.428 -8.276 1.00 0.00 C ATOM 290 OD1 ASP A 19 -10.877 -2.441 -9.357 1.00 0.00 O ATOM 291 OD2 ASP A 19 -12.729 -2.655 -8.191 1.00 0.00 O ATOM 0 H ASP A 19 -11.114 -5.200 -6.566 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.453 -3.843 -7.122 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.410 -1.663 -6.279 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.957 -1.391 -7.219 1.00 0.00 H new ATOM 296 N ALA A 20 -9.304 -3.805 -4.133 1.00 0.00 N ATOM 297 CA ALA A 20 -8.540 -3.544 -2.919 1.00 0.00 C ATOM 298 C ALA A 20 -7.451 -4.594 -2.716 1.00 0.00 C ATOM 299 O ALA A 20 -7.432 -5.621 -3.393 1.00 0.00 O ATOM 300 CB ALA A 20 -9.465 -3.504 -1.713 1.00 0.00 C ATOM 0 H ALA A 20 -9.863 -4.657 -4.104 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.056 -2.573 -3.027 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.882 -3.308 -0.813 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.203 -2.713 -1.846 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.975 -4.462 -1.614 1.00 0.00 H new ATOM 306 N ILE A 21 -6.546 -4.325 -1.780 1.00 0.00 N ATOM 307 CA ILE A 21 -5.455 -5.246 -1.484 1.00 0.00 C ATOM 308 C ILE A 21 -5.272 -5.412 0.023 1.00 0.00 C ATOM 309 O ILE A 21 -5.211 -4.431 0.766 1.00 0.00 O ATOM 310 CB ILE A 21 -4.129 -4.769 -2.114 1.00 0.00 C ATOM 311 CG1 ILE A 21 -2.977 -5.689 -1.698 1.00 0.00 C ATOM 312 CG2 ILE A 21 -3.840 -3.327 -1.719 1.00 0.00 C ATOM 313 CD1 ILE A 21 -1.687 -5.423 -2.443 1.00 0.00 C ATOM 0 H ILE A 21 -6.547 -3.477 -1.214 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.722 -6.209 -1.919 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.225 -4.812 -3.199 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.799 -5.573 -0.629 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.274 -6.725 -1.862 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.902 -3.007 -2.172 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.649 -2.685 -2.068 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.762 -3.256 -0.634 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.917 -6.112 -2.095 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.848 -5.567 -3.511 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.366 -4.398 -2.260 1.00 0.00 H new ATOM 325 N THR A 22 -5.191 -6.664 0.467 1.00 0.00 N ATOM 326 CA THR A 22 -5.021 -6.966 1.885 1.00 0.00 C ATOM 327 C THR A 22 -3.719 -6.388 2.430 1.00 0.00 C ATOM 328 O THR A 22 -2.724 -6.282 1.713 1.00 0.00 O ATOM 329 CB THR A 22 -5.041 -8.485 2.144 1.00 0.00 C ATOM 330 OG1 THR A 22 -4.906 -8.745 3.546 1.00 0.00 O ATOM 331 CG2 THR A 22 -3.919 -9.183 1.386 1.00 0.00 C ATOM 0 H THR A 22 -5.240 -7.486 -0.135 1.00 0.00 H new ATOM 0 HA THR A 22 -5.861 -6.502 2.402 1.00 0.00 H new ATOM 0 HB THR A 22 -5.995 -8.876 1.790 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.921 -9.712 3.702 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.956 -10.254 1.586 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.039 -9.009 0.317 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.958 -8.786 1.712 1.00 0.00 H new ATOM 339 N LEU A 23 -3.737 -6.016 3.708 1.00 0.00 N ATOM 340 CA LEU A 23 -2.564 -5.448 4.364 1.00 0.00 C ATOM 341 C LEU A 23 -2.486 -5.904 5.818 1.00 0.00 C ATOM 342 O LEU A 23 -3.486 -6.322 6.401 1.00 0.00 O ATOM 343 CB LEU A 23 -2.604 -3.919 4.300 1.00 0.00 C ATOM 344 CG LEU A 23 -2.468 -3.320 2.899 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.659 -1.812 2.944 1.00 0.00 C ATOM 346 CD2 LEU A 23 -1.113 -3.667 2.299 1.00 0.00 C ATOM 0 H LEU A 23 -4.555 -6.099 4.311 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.677 -5.802 3.838 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.544 -3.578 4.733 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.803 -3.524 4.925 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.245 -3.748 2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.559 -1.402 1.939 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.651 -1.582 3.332 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.904 -1.369 3.593 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.034 -3.233 1.302 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.321 -3.267 2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.012 -4.750 2.232 1.00 0.00 H new ATOM 358 N ARG A 24 -1.292 -5.822 6.399 1.00 0.00 N ATOM 359 CA ARG A 24 -1.091 -6.224 7.788 1.00 0.00 C ATOM 360 C ARG A 24 -0.315 -5.161 8.557 1.00 0.00 C ATOM 361 O ARG A 24 0.450 -4.393 7.972 1.00 0.00 O ATOM 362 CB ARG A 24 -0.342 -7.558 7.856 1.00 0.00 C ATOM 363 CG ARG A 24 -1.025 -8.686 7.101 1.00 0.00 C ATOM 364 CD ARG A 24 -0.299 -10.006 7.306 1.00 0.00 C ATOM 365 NE ARG A 24 1.119 -9.909 6.970 1.00 0.00 N ATOM 366 CZ ARG A 24 2.091 -10.422 7.719 1.00 0.00 C ATOM 367 NH1 ARG A 24 1.799 -11.063 8.844 1.00 0.00 N ATOM 368 NH2 ARG A 24 3.357 -10.294 7.344 1.00 0.00 N ATOM 0 H ARG A 24 -0.452 -5.482 5.931 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.073 -6.340 8.247 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.662 -7.421 7.454 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.231 -7.848 8.901 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.057 -8.780 7.439 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.058 -8.448 6.038 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.405 -10.320 8.344 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.765 -10.776 6.691 1.00 0.00 H new ATOM 0 HE ARG A 24 1.378 -9.421 6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.827 -11.163 9.136 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.547 -11.455 9.416 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.586 -9.802 6.480 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.102 -10.688 7.919 1.00 0.00 H new ATOM 382 N GLU A 25 -0.520 -5.120 9.870 1.00 0.00 N ATOM 383 CA GLU A 25 0.165 -4.154 10.720 1.00 0.00 C ATOM 384 C GLU A 25 1.671 -4.397 10.705 1.00 0.00 C ATOM 385 O GLU A 25 2.188 -5.202 11.480 1.00 0.00 O ATOM 386 CB GLU A 25 -0.365 -4.238 12.154 1.00 0.00 C ATOM 387 CG GLU A 25 0.291 -3.252 13.106 1.00 0.00 C ATOM 388 CD GLU A 25 -0.228 -3.377 14.525 1.00 0.00 C ATOM 389 OE1 GLU A 25 0.301 -4.222 15.278 1.00 0.00 O ATOM 390 OE2 GLU A 25 -1.161 -2.629 14.885 1.00 0.00 O ATOM 0 H GLU A 25 -1.155 -5.744 10.368 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.030 -3.155 10.329 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.440 -4.061 12.145 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.212 -5.250 12.530 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.369 -3.412 13.102 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.118 -2.237 12.748 1.00 0.00 H new ATOM 397 N GLY A 26 2.368 -3.701 9.813 1.00 0.00 N ATOM 398 CA GLY A 26 3.807 -3.853 9.708 1.00 0.00 C ATOM 399 C GLY A 26 4.258 -4.151 8.291 1.00 0.00 C ATOM 400 O GLY A 26 5.344 -4.690 8.078 1.00 0.00 O ATOM 0 H GLY A 26 1.960 -3.033 9.159 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.292 -2.941 10.056 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.133 -4.658 10.366 1.00 0.00 H new ATOM 404 N GLN A 27 3.420 -3.801 7.320 1.00 0.00 N ATOM 405 CA GLN A 27 3.727 -4.030 5.921 1.00 0.00 C ATOM 406 C GLN A 27 4.204 -2.745 5.248 1.00 0.00 C ATOM 407 O GLN A 27 3.763 -1.649 5.596 1.00 0.00 O ATOM 408 CB GLN A 27 2.484 -4.558 5.214 1.00 0.00 C ATOM 409 CG GLN A 27 2.585 -6.020 4.809 1.00 0.00 C ATOM 410 CD GLN A 27 3.809 -6.327 3.958 1.00 0.00 C ATOM 411 OE1 GLN A 27 4.235 -5.366 3.145 1.00 0.00 O flip ATOM 412 NE2 GLN A 27 4.361 -7.425 4.028 1.00 0.00 N flip ATOM 0 H GLN A 27 2.518 -3.355 7.483 1.00 0.00 H new ATOM 0 HA GLN A 27 4.530 -4.764 5.854 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.622 -4.431 5.869 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.300 -3.956 4.324 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.612 -6.637 5.707 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.688 -6.299 4.257 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.003 -8.136 4.665 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.177 -7.624 3.449 1.00 0.00 H new ATOM 421 N TYR A 28 5.106 -2.892 4.284 1.00 0.00 N ATOM 422 CA TYR A 28 5.649 -1.749 3.558 1.00 0.00 C ATOM 423 C TYR A 28 5.216 -1.790 2.095 1.00 0.00 C ATOM 424 O TYR A 28 5.191 -2.855 1.477 1.00 0.00 O ATOM 425 CB TYR A 28 7.176 -1.744 3.654 1.00 0.00 C ATOM 426 CG TYR A 28 7.694 -1.935 5.061 1.00 0.00 C ATOM 427 CD1 TYR A 28 7.803 -0.860 5.935 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.071 -3.193 5.517 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.274 -1.033 7.223 1.00 0.00 C ATOM 430 CE2 TYR A 28 8.541 -3.374 6.803 1.00 0.00 C ATOM 431 CZ TYR A 28 8.642 -2.291 7.652 1.00 0.00 C ATOM 432 OH TYR A 28 9.110 -2.469 8.934 1.00 0.00 O ATOM 0 H TYR A 28 5.478 -3.794 3.986 1.00 0.00 H new ATOM 0 HA TYR A 28 5.262 -0.835 4.009 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.574 -2.535 3.019 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.553 -0.800 3.262 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.515 0.126 5.603 1.00 0.00 H new ATOM 0 HD2 TYR A 28 7.995 -4.043 4.855 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.353 -0.187 7.890 1.00 0.00 H new ATOM 0 HE2 TYR A 28 8.828 -4.358 7.142 1.00 0.00 H new ATOM 0 HH TYR A 28 9.324 -3.415 9.076 1.00 0.00 H new ATOM 442 N VAL A 29 4.877 -0.627 1.541 1.00 0.00 N ATOM 443 CA VAL A 29 4.439 -0.551 0.151 1.00 0.00 C ATOM 444 C VAL A 29 4.600 0.857 -0.428 1.00 0.00 C ATOM 445 O VAL A 29 4.067 1.827 0.108 1.00 0.00 O ATOM 446 CB VAL A 29 2.967 -0.992 0.016 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.089 -0.251 1.015 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.467 -0.777 -1.403 1.00 0.00 C ATOM 0 H VAL A 29 4.897 0.268 2.030 1.00 0.00 H new ATOM 0 HA VAL A 29 5.078 -1.228 -0.416 1.00 0.00 H new ATOM 0 HB VAL A 29 2.910 -2.058 0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.055 -0.577 0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.429 -0.466 2.028 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.153 0.821 0.831 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.427 -1.095 -1.474 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.542 0.280 -1.659 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.073 -1.362 -2.095 1.00 0.00 H new ATOM 458 N GLU A 30 5.336 0.952 -1.535 1.00 0.00 N ATOM 459 CA GLU A 30 5.566 2.226 -2.211 1.00 0.00 C ATOM 460 C GLU A 30 4.337 2.659 -3.009 1.00 0.00 C ATOM 461 O GLU A 30 3.537 1.828 -3.438 1.00 0.00 O ATOM 462 CB GLU A 30 6.780 2.117 -3.136 1.00 0.00 C ATOM 463 CG GLU A 30 6.665 1.005 -4.164 1.00 0.00 C ATOM 464 CD GLU A 30 7.933 0.826 -4.976 1.00 0.00 C ATOM 465 OE1 GLU A 30 8.906 0.257 -4.439 1.00 0.00 O ATOM 466 OE2 GLU A 30 7.953 1.253 -6.149 1.00 0.00 O ATOM 0 H GLU A 30 5.786 0.154 -1.985 1.00 0.00 H new ATOM 0 HA GLU A 30 5.759 2.982 -1.450 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.918 3.066 -3.654 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.672 1.951 -2.532 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.428 0.070 -3.657 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.835 1.222 -4.837 1.00 0.00 H new ATOM 473 N VAL A 31 4.199 3.969 -3.202 1.00 0.00 N ATOM 474 CA VAL A 31 3.070 4.528 -3.937 1.00 0.00 C ATOM 475 C VAL A 31 3.381 4.667 -5.427 1.00 0.00 C ATOM 476 O VAL A 31 4.514 4.956 -5.812 1.00 0.00 O ATOM 477 CB VAL A 31 2.662 5.903 -3.373 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.775 6.922 -3.571 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.370 6.381 -4.013 1.00 0.00 C ATOM 0 H VAL A 31 4.860 4.665 -2.857 1.00 0.00 H new ATOM 0 HA VAL A 31 2.241 3.831 -3.815 1.00 0.00 H new ATOM 0 HB VAL A 31 2.492 5.796 -2.302 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.464 7.884 -3.165 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.674 6.584 -3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.986 7.028 -4.635 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.098 7.353 -3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.508 6.468 -5.091 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.575 5.665 -3.806 1.00 0.00 H new ATOM 489 N LEU A 32 2.363 4.453 -6.259 1.00 0.00 N ATOM 490 CA LEU A 32 2.518 4.546 -7.707 1.00 0.00 C ATOM 491 C LEU A 32 1.900 5.830 -8.261 1.00 0.00 C ATOM 492 O LEU A 32 2.598 6.817 -8.495 1.00 0.00 O ATOM 493 CB LEU A 32 1.869 3.338 -8.388 1.00 0.00 C ATOM 494 CG LEU A 32 2.545 1.991 -8.126 1.00 0.00 C ATOM 495 CD1 LEU A 32 1.735 0.867 -8.755 1.00 0.00 C ATOM 496 CD2 LEU A 32 3.969 1.992 -8.666 1.00 0.00 C ATOM 0 H LEU A 32 1.420 4.213 -5.953 1.00 0.00 H new ATOM 0 HA LEU A 32 3.587 4.561 -7.919 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.831 3.273 -8.061 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.854 3.514 -9.464 1.00 0.00 H new ATOM 0 HG LEU A 32 2.590 1.828 -7.049 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.226 -0.087 -8.562 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.734 0.854 -8.323 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.664 1.028 -9.831 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.433 1.025 -8.470 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.951 2.175 -9.740 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.544 2.777 -8.175 1.00 0.00 H new ATOM 508 N ASP A 33 0.586 5.805 -8.465 1.00 0.00 N ATOM 509 CA ASP A 33 -0.136 6.951 -9.012 1.00 0.00 C ATOM 510 C ASP A 33 -0.222 8.103 -8.013 1.00 0.00 C ATOM 511 O ASP A 33 0.532 9.072 -8.107 1.00 0.00 O ATOM 512 CB ASP A 33 -1.542 6.526 -9.443 1.00 0.00 C ATOM 513 CG ASP A 33 -2.325 7.660 -10.075 1.00 0.00 C ATOM 514 OD1 ASP A 33 -1.932 8.114 -11.170 1.00 0.00 O ATOM 515 OD2 ASP A 33 -3.331 8.093 -9.475 1.00 0.00 O ATOM 0 H ASP A 33 -0.004 4.999 -8.259 1.00 0.00 H new ATOM 0 HA ASP A 33 0.421 7.308 -9.878 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.467 5.702 -10.152 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -2.087 6.152 -8.576 1.00 0.00 H new ATOM 520 N ALA A 34 -1.151 7.994 -7.064 1.00 0.00 N ATOM 521 CA ALA A 34 -1.349 9.030 -6.051 1.00 0.00 C ATOM 522 C ALA A 34 -1.774 10.348 -6.689 1.00 0.00 C ATOM 523 O ALA A 34 -1.662 11.409 -6.074 1.00 0.00 O ATOM 524 CB ALA A 34 -0.086 9.226 -5.226 1.00 0.00 C ATOM 0 H ALA A 34 -1.780 7.196 -6.976 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.149 8.698 -5.389 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.256 10.001 -4.479 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.172 8.292 -4.727 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.733 9.526 -5.880 1.00 0.00 H new ATOM 530 N ALA A 35 -2.264 10.273 -7.922 1.00 0.00 N ATOM 531 CA ALA A 35 -2.710 11.460 -8.641 1.00 0.00 C ATOM 532 C ALA A 35 -4.102 11.886 -8.183 1.00 0.00 C ATOM 533 O ALA A 35 -4.534 13.010 -8.442 1.00 0.00 O ATOM 534 CB ALA A 35 -2.699 11.204 -10.140 1.00 0.00 C ATOM 0 H ALA A 35 -2.362 9.402 -8.444 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.018 12.273 -8.419 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.034 12.099 -10.664 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.687 10.954 -10.459 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.368 10.375 -10.372 1.00 0.00 H new ATOM 540 N HIS A 36 -4.797 10.980 -7.504 1.00 0.00 N ATOM 541 CA HIS A 36 -6.140 11.259 -7.005 1.00 0.00 C ATOM 542 C HIS A 36 -6.087 11.727 -5.549 1.00 0.00 C ATOM 543 O HIS A 36 -5.629 10.992 -4.677 1.00 0.00 O ATOM 544 CB HIS A 36 -7.018 10.012 -7.122 1.00 0.00 C ATOM 545 CG HIS A 36 -7.310 9.620 -8.537 1.00 0.00 C ATOM 546 ND1 HIS A 36 -6.848 8.451 -9.105 1.00 0.00 N ATOM 547 CD2 HIS A 36 -8.023 10.248 -9.501 1.00 0.00 C ATOM 548 CE1 HIS A 36 -7.264 8.379 -10.357 1.00 0.00 C ATOM 549 NE2 HIS A 36 -7.978 9.456 -10.622 1.00 0.00 N ATOM 0 H HIS A 36 -4.453 10.045 -7.286 1.00 0.00 H new ATOM 0 HA HIS A 36 -6.573 12.055 -7.611 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -6.525 9.181 -6.617 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -7.959 10.189 -6.600 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -8.532 11.196 -9.406 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -7.055 7.575 -11.047 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -8.424 9.666 -11.515 1.00 0.00 H new ATOM 558 N PRO A 37 -6.557 12.959 -5.265 1.00 0.00 N ATOM 559 CA PRO A 37 -6.547 13.518 -3.904 1.00 0.00 C ATOM 560 C PRO A 37 -7.211 12.605 -2.876 1.00 0.00 C ATOM 561 O PRO A 37 -6.902 12.671 -1.687 1.00 0.00 O ATOM 562 CB PRO A 37 -7.347 14.813 -4.059 1.00 0.00 C ATOM 563 CG PRO A 37 -7.149 15.199 -5.466 1.00 0.00 C ATOM 564 CD PRO A 37 -7.135 13.910 -6.236 1.00 0.00 C ATOM 0 HA PRO A 37 -5.532 13.656 -3.532 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -8.402 14.658 -3.834 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.987 15.586 -3.380 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.950 15.853 -5.810 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -6.214 15.744 -5.596 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.137 13.613 -6.547 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.530 13.984 -7.140 1.00 0.00 H new ATOM 572 N LEU A 38 -8.123 11.754 -3.339 1.00 0.00 N ATOM 573 CA LEU A 38 -8.829 10.838 -2.447 1.00 0.00 C ATOM 574 C LEU A 38 -7.978 9.613 -2.115 1.00 0.00 C ATOM 575 O LEU A 38 -7.241 9.612 -1.128 1.00 0.00 O ATOM 576 CB LEU A 38 -10.159 10.404 -3.069 1.00 0.00 C ATOM 577 CG LEU A 38 -11.181 11.527 -3.265 1.00 0.00 C ATOM 578 CD1 LEU A 38 -12.406 11.010 -4.004 1.00 0.00 C ATOM 579 CD2 LEU A 38 -11.583 12.124 -1.923 1.00 0.00 C ATOM 0 H LEU A 38 -8.390 11.679 -4.321 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.029 11.370 -1.517 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.957 9.945 -4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -10.604 9.635 -2.438 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.719 12.310 -3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -13.122 11.822 -4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.108 10.629 -4.981 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -12.868 10.209 -3.427 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -12.310 12.921 -2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -12.026 11.349 -1.298 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -10.702 12.531 -1.427 1.00 0.00 H new ATOM 591 N ARG A 39 -8.080 8.575 -2.940 1.00 0.00 N ATOM 592 CA ARG A 39 -7.323 7.347 -2.720 1.00 0.00 C ATOM 593 C ARG A 39 -6.086 7.295 -3.612 1.00 0.00 C ATOM 594 O ARG A 39 -6.089 7.813 -4.729 1.00 0.00 O ATOM 595 CB ARG A 39 -8.210 6.128 -2.980 1.00 0.00 C ATOM 596 CG ARG A 39 -7.521 4.807 -2.720 1.00 0.00 C ATOM 597 CD ARG A 39 -8.323 3.945 -1.763 1.00 0.00 C ATOM 598 NE ARG A 39 -9.714 3.802 -2.188 1.00 0.00 N ATOM 599 CZ ARG A 39 -10.624 3.103 -1.516 1.00 0.00 C ATOM 600 NH1 ARG A 39 -10.296 2.494 -0.385 1.00 0.00 N ATOM 601 NH2 ARG A 39 -11.866 3.015 -1.973 1.00 0.00 N ATOM 0 H ARG A 39 -8.679 8.560 -3.766 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.993 7.335 -1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.097 6.195 -2.350 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.551 6.152 -4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.382 4.276 -3.662 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.529 4.987 -2.306 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.863 2.959 -1.691 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.292 4.385 -0.766 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.003 4.265 -3.050 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.343 2.561 -0.028 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -10.997 1.959 0.128 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.124 3.484 -2.841 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.563 2.478 -1.456 1.00 0.00 H new ATOM 615 N TRP A 40 -5.029 6.663 -3.108 1.00 0.00 N ATOM 616 CA TRP A 40 -3.780 6.539 -3.852 1.00 0.00 C ATOM 617 C TRP A 40 -3.507 5.086 -4.227 1.00 0.00 C ATOM 618 O TRP A 40 -3.740 4.176 -3.433 1.00 0.00 O ATOM 619 CB TRP A 40 -2.610 7.083 -3.025 1.00 0.00 C ATOM 620 CG TRP A 40 -2.719 8.546 -2.700 1.00 0.00 C ATOM 621 CD1 TRP A 40 -3.543 9.462 -3.288 1.00 0.00 C ATOM 622 CD2 TRP A 40 -1.969 9.261 -1.710 1.00 0.00 C ATOM 623 NE1 TRP A 40 -3.355 10.699 -2.723 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.393 10.603 -1.752 1.00 0.00 C ATOM 625 CE3 TRP A 40 -0.982 8.897 -0.789 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -1.865 11.579 -0.911 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -0.457 9.867 0.045 1.00 0.00 C ATOM 628 CH2 TRP A 40 -0.901 11.194 -0.021 1.00 0.00 C ATOM 0 H TRP A 40 -5.013 6.228 -2.185 1.00 0.00 H new ATOM 0 HA TRP A 40 -3.878 7.123 -4.767 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.543 6.519 -2.095 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.682 6.911 -3.570 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.242 9.245 -4.083 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.851 11.551 -2.984 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.636 7.876 -0.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.205 12.603 -0.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.307 9.597 0.759 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.473 11.928 0.645 1.00 0.00 H new ATOM 639 N LEU A 41 -3.013 4.876 -5.445 1.00 0.00 N ATOM 640 CA LEU A 41 -2.695 3.535 -5.922 1.00 0.00 C ATOM 641 C LEU A 41 -1.310 3.119 -5.436 1.00 0.00 C ATOM 642 O LEU A 41 -0.372 3.912 -5.471 1.00 0.00 O ATOM 643 CB LEU A 41 -2.756 3.484 -7.452 1.00 0.00 C ATOM 644 CG LEU A 41 -2.359 2.146 -8.080 1.00 0.00 C ATOM 645 CD1 LEU A 41 -3.277 1.034 -7.596 1.00 0.00 C ATOM 646 CD2 LEU A 41 -2.390 2.240 -9.598 1.00 0.00 C ATOM 0 H LEU A 41 -2.825 5.618 -6.119 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.432 2.839 -5.522 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.771 3.727 -7.767 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.104 4.261 -7.851 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.341 1.910 -7.770 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.979 0.091 -8.054 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.206 0.950 -6.512 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.305 1.264 -7.875 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.105 1.280 -10.028 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.396 2.500 -9.926 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.691 3.008 -9.929 1.00 0.00 H new ATOM 658 N VAL A 42 -1.187 1.875 -4.979 1.00 0.00 N ATOM 659 CA VAL A 42 0.090 1.373 -4.480 1.00 0.00 C ATOM 660 C VAL A 42 0.312 -0.087 -4.861 1.00 0.00 C ATOM 661 O VAL A 42 -0.635 -0.812 -5.166 1.00 0.00 O ATOM 662 CB VAL A 42 0.177 1.499 -2.944 1.00 0.00 C ATOM 663 CG1 VAL A 42 0.003 2.946 -2.509 1.00 0.00 C ATOM 664 CG2 VAL A 42 -0.858 0.609 -2.274 1.00 0.00 C ATOM 0 H VAL A 42 -1.951 1.200 -4.944 1.00 0.00 H new ATOM 0 HA VAL A 42 0.864 1.985 -4.944 1.00 0.00 H new ATOM 0 HB VAL A 42 1.167 1.168 -2.632 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.068 3.010 -1.423 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.787 3.557 -2.956 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.971 3.310 -2.836 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.780 0.712 -1.192 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.856 0.906 -2.596 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.680 -0.430 -2.553 1.00 0.00 H new ATOM 674 N ARG A 43 1.574 -0.509 -4.840 1.00 0.00 N ATOM 675 CA ARG A 43 1.933 -1.887 -5.162 1.00 0.00 C ATOM 676 C ARG A 43 2.977 -2.402 -4.174 1.00 0.00 C ATOM 677 O ARG A 43 4.038 -1.800 -4.006 1.00 0.00 O ATOM 678 CB ARG A 43 2.456 -1.996 -6.600 1.00 0.00 C ATOM 679 CG ARG A 43 3.773 -1.275 -6.838 1.00 0.00 C ATOM 680 CD ARG A 43 4.340 -1.592 -8.213 1.00 0.00 C ATOM 681 NE ARG A 43 5.657 -0.995 -8.411 1.00 0.00 N ATOM 682 CZ ARG A 43 6.455 -1.287 -9.433 1.00 0.00 C ATOM 683 NH1 ARG A 43 6.068 -2.161 -10.354 1.00 0.00 N ATOM 684 NH2 ARG A 43 7.641 -0.704 -9.537 1.00 0.00 N ATOM 0 H ARG A 43 2.367 0.086 -4.602 1.00 0.00 H new ATOM 0 HA ARG A 43 1.037 -2.503 -5.082 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.580 -3.049 -6.851 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.705 -1.593 -7.280 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.623 -0.200 -6.744 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.492 -1.564 -6.071 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.409 -2.673 -8.336 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.657 -1.227 -8.980 1.00 0.00 H new ATOM 0 HE ARG A 43 5.984 -0.314 -7.725 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.156 -2.611 -10.279 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.683 -2.383 -11.137 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.942 -0.031 -8.832 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.253 -0.929 -10.322 1.00 0.00 H new ATOM 698 N THR A 44 2.668 -3.510 -3.510 1.00 0.00 N ATOM 699 CA THR A 44 3.581 -4.087 -2.531 1.00 0.00 C ATOM 700 C THR A 44 4.785 -4.734 -3.207 1.00 0.00 C ATOM 701 O THR A 44 4.688 -5.232 -4.329 1.00 0.00 O ATOM 702 CB THR A 44 2.875 -5.131 -1.648 1.00 0.00 C ATOM 703 OG1 THR A 44 2.503 -6.269 -2.436 1.00 0.00 O ATOM 704 CG2 THR A 44 1.637 -4.536 -0.995 1.00 0.00 C ATOM 0 H THR A 44 1.796 -4.025 -3.631 1.00 0.00 H new ATOM 0 HA THR A 44 3.924 -3.266 -1.902 1.00 0.00 H new ATOM 0 HB THR A 44 3.568 -5.442 -0.866 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.056 -6.929 -1.866 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.154 -5.291 -0.376 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.925 -3.688 -0.374 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.944 -4.202 -1.767 1.00 0.00 H new ATOM 712 N LYS A 45 5.920 -4.719 -2.515 1.00 0.00 N ATOM 713 CA LYS A 45 7.149 -5.301 -3.042 1.00 0.00 C ATOM 714 C LYS A 45 7.118 -6.828 -2.943 1.00 0.00 C ATOM 715 O LYS A 45 6.917 -7.377 -1.860 1.00 0.00 O ATOM 716 CB LYS A 45 8.361 -4.755 -2.283 1.00 0.00 C ATOM 717 CG LYS A 45 8.527 -3.248 -2.407 1.00 0.00 C ATOM 718 CD LYS A 45 9.741 -2.753 -1.636 1.00 0.00 C ATOM 719 CE LYS A 45 11.038 -3.259 -2.250 1.00 0.00 C ATOM 720 NZ LYS A 45 12.234 -2.758 -1.517 1.00 0.00 N ATOM 0 H LYS A 45 6.014 -4.309 -1.586 1.00 0.00 H new ATOM 0 HA LYS A 45 7.230 -5.025 -4.093 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.268 -5.017 -1.229 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.262 -5.243 -2.654 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.628 -2.978 -3.458 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.631 -2.751 -2.035 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.745 -1.663 -1.623 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.675 -3.084 -0.600 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.040 -4.349 -2.246 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.093 -2.944 -3.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 13.096 -3.126 -1.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 12.246 -1.718 -1.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.195 -3.080 -0.529 1.00 0.00 H new ATOM 734 N PRO A 46 7.318 -7.537 -4.073 1.00 0.00 N ATOM 735 CA PRO A 46 7.305 -9.002 -4.094 1.00 0.00 C ATOM 736 C PRO A 46 8.609 -9.608 -3.582 1.00 0.00 C ATOM 737 O PRO A 46 9.507 -8.892 -3.137 1.00 0.00 O ATOM 738 CB PRO A 46 7.117 -9.321 -5.574 1.00 0.00 C ATOM 739 CG PRO A 46 7.773 -8.187 -6.284 1.00 0.00 C ATOM 740 CD PRO A 46 7.562 -6.973 -5.418 1.00 0.00 C ATOM 0 HA PRO A 46 6.532 -9.414 -3.446 1.00 0.00 H new ATOM 0 HB2 PRO A 46 7.577 -10.274 -5.837 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.061 -9.395 -5.834 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.836 -8.381 -6.430 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.337 -8.041 -7.272 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.435 -6.320 -5.426 1.00 0.00 H new ATOM 0 HD3 PRO A 46 6.716 -6.378 -5.762 1.00 0.00 H new ATOM 806 N PRO A 51 4.439 -12.629 -8.296 1.00 0.00 N ATOM 807 CA PRO A 51 3.705 -11.568 -8.994 1.00 0.00 C ATOM 808 C PRO A 51 3.403 -10.381 -8.086 1.00 0.00 C ATOM 809 O PRO A 51 2.741 -10.527 -7.058 1.00 0.00 O ATOM 810 CB PRO A 51 2.398 -12.251 -9.428 1.00 0.00 C ATOM 811 CG PRO A 51 2.344 -13.530 -8.657 1.00 0.00 C ATOM 812 CD PRO A 51 3.767 -13.929 -8.432 1.00 0.00 C ATOM 0 HA PRO A 51 4.281 -11.159 -9.824 1.00 0.00 H new ATOM 0 HB2 PRO A 51 1.535 -11.623 -9.208 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.390 -12.439 -10.502 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.821 -13.394 -7.710 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.805 -14.298 -9.211 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.881 -14.541 -7.537 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.164 -14.507 -9.267 1.00 0.00 H new ATOM 820 N SER A 52 3.896 -9.208 -8.470 1.00 0.00 N ATOM 821 CA SER A 52 3.682 -7.994 -7.691 1.00 0.00 C ATOM 822 C SER A 52 2.223 -7.557 -7.752 1.00 0.00 C ATOM 823 O SER A 52 1.685 -7.301 -8.830 1.00 0.00 O ATOM 824 CB SER A 52 4.586 -6.871 -8.204 1.00 0.00 C ATOM 825 OG SER A 52 4.337 -6.602 -9.572 1.00 0.00 O ATOM 0 H SER A 52 4.447 -9.073 -9.317 1.00 0.00 H new ATOM 0 HA SER A 52 3.933 -8.209 -6.652 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.419 -5.968 -7.616 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.631 -7.151 -8.069 1.00 0.00 H new ATOM 0 HG SER A 52 3.394 -6.778 -9.774 1.00 0.00 H new ATOM 831 N ARG A 53 1.590 -7.469 -6.586 1.00 0.00 N ATOM 832 CA ARG A 53 0.193 -7.063 -6.503 1.00 0.00 C ATOM 833 C ARG A 53 0.069 -5.557 -6.304 1.00 0.00 C ATOM 834 O ARG A 53 0.975 -4.912 -5.775 1.00 0.00 O ATOM 835 CB ARG A 53 -0.508 -7.797 -5.358 1.00 0.00 C ATOM 836 CG ARG A 53 -0.767 -9.267 -5.642 1.00 0.00 C ATOM 837 CD ARG A 53 -1.774 -9.446 -6.766 1.00 0.00 C ATOM 838 NE ARG A 53 -2.130 -10.847 -6.969 1.00 0.00 N ATOM 839 CZ ARG A 53 -2.809 -11.291 -8.022 1.00 0.00 C ATOM 840 NH1 ARG A 53 -3.195 -10.446 -8.969 1.00 0.00 N ATOM 841 NH2 ARG A 53 -3.101 -12.580 -8.129 1.00 0.00 N ATOM 0 H ARG A 53 2.024 -7.674 -5.686 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.288 -7.326 -7.445 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.100 -7.712 -4.457 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.457 -7.304 -5.149 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.169 -9.758 -5.909 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -1.137 -9.754 -4.739 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.674 -8.873 -6.540 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.361 -9.040 -7.690 1.00 0.00 H new ATOM 0 HE ARG A 53 -1.841 -11.524 -6.263 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.971 -9.454 -8.890 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.716 -10.788 -9.776 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -2.805 -13.232 -7.403 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -3.622 -12.919 -8.937 1.00 0.00 H new ATOM 855 N GLN A 54 -1.061 -5.005 -6.730 1.00 0.00 N ATOM 856 CA GLN A 54 -1.314 -3.576 -6.602 1.00 0.00 C ATOM 857 C GLN A 54 -2.796 -3.309 -6.361 1.00 0.00 C ATOM 858 O GLN A 54 -3.654 -3.812 -7.086 1.00 0.00 O ATOM 859 CB GLN A 54 -0.837 -2.839 -7.858 1.00 0.00 C ATOM 860 CG GLN A 54 -1.446 -3.367 -9.147 1.00 0.00 C ATOM 861 CD GLN A 54 -2.501 -2.439 -9.717 1.00 0.00 C ATOM 862 OE1 GLN A 54 -2.075 -1.517 -10.573 1.00 0.00 O flip ATOM 863 NE2 GLN A 54 -3.683 -2.551 -9.396 1.00 0.00 N flip ATOM 0 H GLN A 54 -1.819 -5.528 -7.169 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.756 -3.204 -5.743 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -1.078 -1.780 -7.760 1.00 0.00 H new ATOM 0 HB3 GLN A 54 0.248 -2.915 -7.922 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.657 -3.511 -9.885 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -1.890 -4.345 -8.961 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.965 -3.274 -8.735 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.381 -1.921 -9.791 1.00 0.00 H new ATOM 872 N GLY A 55 -3.091 -2.524 -5.329 1.00 0.00 N ATOM 873 CA GLY A 55 -4.469 -2.208 -5.010 1.00 0.00 C ATOM 874 C GLY A 55 -4.616 -0.857 -4.337 1.00 0.00 C ATOM 875 O GLY A 55 -3.653 -0.321 -3.789 1.00 0.00 O ATOM 0 H GLY A 55 -2.400 -2.102 -4.709 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.062 -2.221 -5.924 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.874 -2.981 -4.357 1.00 0.00 H new ATOM 879 N TRP A 56 -5.826 -0.307 -4.382 1.00 0.00 N ATOM 880 CA TRP A 56 -6.101 0.986 -3.770 1.00 0.00 C ATOM 881 C TRP A 56 -6.177 0.859 -2.252 1.00 0.00 C ATOM 882 O TRP A 56 -6.801 -0.065 -1.729 1.00 0.00 O ATOM 883 CB TRP A 56 -7.410 1.563 -4.314 1.00 0.00 C ATOM 884 CG TRP A 56 -7.384 1.806 -5.792 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.790 0.948 -6.772 1.00 0.00 C ATOM 886 CD2 TRP A 56 -6.927 2.988 -6.455 1.00 0.00 C ATOM 887 NE1 TRP A 56 -7.612 1.526 -8.007 1.00 0.00 N ATOM 888 CE2 TRP A 56 -7.084 2.780 -7.838 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.401 4.205 -6.012 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -6.733 3.744 -8.780 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -6.054 5.159 -6.947 1.00 0.00 C ATOM 892 CH2 TRP A 56 -6.221 4.926 -8.318 1.00 0.00 C ATOM 0 H TRP A 56 -6.631 -0.738 -4.836 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.284 1.663 -4.020 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -8.225 0.878 -4.080 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.625 2.501 -3.803 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.192 -0.040 -6.603 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -7.836 1.093 -8.903 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.269 4.395 -4.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -6.860 3.565 -9.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -5.646 6.102 -6.615 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -5.940 5.694 -9.024 1.00 0.00 H new ATOM 903 N VAL A 57 -5.537 1.790 -1.549 1.00 0.00 N ATOM 904 CA VAL A 57 -5.532 1.776 -0.091 1.00 0.00 C ATOM 905 C VAL A 57 -5.786 3.167 0.479 1.00 0.00 C ATOM 906 O VAL A 57 -5.645 4.171 -0.219 1.00 0.00 O ATOM 907 CB VAL A 57 -4.195 1.246 0.462 1.00 0.00 C ATOM 908 CG1 VAL A 57 -3.973 -0.196 0.034 1.00 0.00 C ATOM 909 CG2 VAL A 57 -3.041 2.127 0.010 1.00 0.00 C ATOM 0 H VAL A 57 -5.016 2.562 -1.966 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.337 1.109 0.217 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.238 1.275 1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.024 -0.552 0.434 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.784 -0.817 0.415 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.952 -0.253 -1.054 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.106 1.736 0.411 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.994 2.135 -1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.195 3.143 0.374 1.00 0.00 H new ATOM 919 N SER A 58 -6.160 3.216 1.753 1.00 0.00 N ATOM 920 CA SER A 58 -6.430 4.482 2.424 1.00 0.00 C ATOM 921 C SER A 58 -5.132 5.112 2.932 1.00 0.00 C ATOM 922 O SER A 58 -4.490 4.571 3.832 1.00 0.00 O ATOM 923 CB SER A 58 -7.395 4.264 3.592 1.00 0.00 C ATOM 924 OG SER A 58 -6.894 3.291 4.493 1.00 0.00 O ATOM 0 H SER A 58 -6.283 2.393 2.342 1.00 0.00 H new ATOM 0 HA SER A 58 -6.887 5.161 1.704 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.552 5.205 4.119 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.366 3.946 3.211 1.00 0.00 H new ATOM 0 HG SER A 58 -5.915 3.327 4.502 1.00 0.00 H new ATOM 930 N PRO A 59 -4.724 6.268 2.367 1.00 0.00 N ATOM 931 CA PRO A 59 -3.492 6.950 2.780 1.00 0.00 C ATOM 932 C PRO A 59 -3.593 7.540 4.183 1.00 0.00 C ATOM 933 O PRO A 59 -2.603 8.015 4.739 1.00 0.00 O ATOM 934 CB PRO A 59 -3.335 8.064 1.742 1.00 0.00 C ATOM 935 CG PRO A 59 -4.716 8.325 1.254 1.00 0.00 C ATOM 936 CD PRO A 59 -5.424 6.999 1.291 1.00 0.00 C ATOM 0 HA PRO A 59 -2.645 6.265 2.822 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.896 8.958 2.185 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.679 7.756 0.928 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.222 9.055 1.885 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.703 8.732 0.243 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.485 7.116 1.509 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -5.350 6.477 0.337 1.00 0.00 H new ATOM 944 N ALA A 60 -4.794 7.504 4.749 1.00 0.00 N ATOM 945 CA ALA A 60 -5.026 8.036 6.088 1.00 0.00 C ATOM 946 C ALA A 60 -4.301 7.209 7.145 1.00 0.00 C ATOM 947 O ALA A 60 -3.738 7.753 8.095 1.00 0.00 O ATOM 948 CB ALA A 60 -6.516 8.087 6.384 1.00 0.00 C ATOM 0 H ALA A 60 -5.623 7.112 4.302 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.625 9.049 6.123 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -6.674 8.486 7.386 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.010 8.730 5.655 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -6.934 7.082 6.323 1.00 0.00 H new ATOM 954 N TYR A 61 -4.320 5.891 6.975 1.00 0.00 N ATOM 955 CA TYR A 61 -3.664 4.988 7.915 1.00 0.00 C ATOM 956 C TYR A 61 -2.242 4.670 7.464 1.00 0.00 C ATOM 957 O TYR A 61 -1.610 3.746 7.978 1.00 0.00 O ATOM 958 CB TYR A 61 -4.469 3.694 8.058 1.00 0.00 C ATOM 959 CG TYR A 61 -5.878 3.906 8.567 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.131 4.071 9.923 1.00 0.00 C ATOM 961 CD2 TYR A 61 -6.955 3.942 7.690 1.00 0.00 C ATOM 962 CE1 TYR A 61 -7.417 4.265 10.391 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.244 4.135 8.150 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.470 4.296 9.500 1.00 0.00 C ATOM 965 OH TYR A 61 -9.751 4.490 9.963 1.00 0.00 O ATOM 0 H TYR A 61 -4.783 5.424 6.195 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.615 5.486 8.883 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.513 3.196 7.090 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -3.944 3.023 8.738 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -5.309 4.047 10.623 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.782 3.817 6.631 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -7.597 4.392 11.448 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.070 4.160 7.455 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.376 4.487 9.208 1.00 0.00 H new ATOM 975 N LEU A 62 -1.742 5.444 6.505 1.00 0.00 N ATOM 976 CA LEU A 62 -0.393 5.245 5.984 1.00 0.00 C ATOM 977 C LEU A 62 0.552 6.338 6.471 1.00 0.00 C ATOM 978 O LEU A 62 0.163 7.500 6.598 1.00 0.00 O ATOM 979 CB LEU A 62 -0.412 5.217 4.453 1.00 0.00 C ATOM 980 CG LEU A 62 -0.432 3.819 3.826 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.635 3.026 4.315 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.441 3.918 2.307 1.00 0.00 C ATOM 0 H LEU A 62 -2.251 6.215 6.073 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.029 4.287 6.355 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.288 5.766 4.106 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.465 5.750 4.085 1.00 0.00 H new ATOM 0 HG LEU A 62 0.471 3.293 4.134 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.629 2.037 3.857 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.587 2.924 5.399 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.551 3.548 4.039 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.455 2.916 1.877 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.327 4.464 1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.453 4.444 1.971 1.00 0.00 H new ATOM 994 N ASP A 63 1.796 5.955 6.743 1.00 0.00 N ATOM 995 CA ASP A 63 2.806 6.895 7.211 1.00 0.00 C ATOM 996 C ASP A 63 4.032 6.857 6.306 1.00 0.00 C ATOM 997 O ASP A 63 4.679 5.819 6.164 1.00 0.00 O ATOM 998 CB ASP A 63 3.209 6.571 8.651 1.00 0.00 C ATOM 999 CG ASP A 63 4.248 7.533 9.192 1.00 0.00 C ATOM 1000 OD1 ASP A 63 5.455 7.265 9.013 1.00 0.00 O ATOM 1001 OD2 ASP A 63 3.855 8.556 9.792 1.00 0.00 O ATOM 0 H ASP A 63 2.129 4.996 6.646 1.00 0.00 H new ATOM 0 HA ASP A 63 2.380 7.898 7.181 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.325 6.600 9.288 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.601 5.555 8.696 1.00 0.00 H new ATOM 1006 N ARG A 64 4.345 7.996 5.694 1.00 0.00 N ATOM 1007 CA ARG A 64 5.492 8.093 4.798 1.00 0.00 C ATOM 1008 C ARG A 64 6.772 7.642 5.497 1.00 0.00 C ATOM 1009 O ARG A 64 7.013 7.985 6.654 1.00 0.00 O ATOM 1010 CB ARG A 64 5.647 9.526 4.275 1.00 0.00 C ATOM 1011 CG ARG A 64 6.164 10.518 5.309 1.00 0.00 C ATOM 1012 CD ARG A 64 5.138 10.791 6.398 1.00 0.00 C ATOM 1013 NE ARG A 64 5.638 11.731 7.397 1.00 0.00 N ATOM 1014 CZ ARG A 64 5.029 11.976 8.553 1.00 0.00 C ATOM 1015 NH1 ARG A 64 3.894 11.357 8.854 1.00 0.00 N ATOM 1016 NH2 ARG A 64 5.551 12.843 9.409 1.00 0.00 N ATOM 0 H ARG A 64 3.820 8.864 5.803 1.00 0.00 H new ATOM 0 HA ARG A 64 5.315 7.430 3.951 1.00 0.00 H new ATOM 0 HB2 ARG A 64 6.328 9.518 3.424 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.681 9.873 3.907 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.077 10.129 5.760 1.00 0.00 H new ATOM 0 HG3 ARG A 64 6.426 11.454 4.815 1.00 0.00 H new ATOM 0 HD2 ARG A 64 4.229 11.190 5.948 1.00 0.00 H new ATOM 0 HD3 ARG A 64 4.868 9.854 6.885 1.00 0.00 H new ATOM 0 HE ARG A 64 6.505 12.229 7.196 1.00 0.00 H new ATOM 0 HH11 ARG A 64 3.487 10.691 8.197 1.00 0.00 H new ATOM 0 HH12 ARG A 64 3.429 11.547 9.742 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.421 13.324 9.181 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.082 13.030 10.295 1.00 0.00 H new ATOM 1030 N ARG A 65 7.584 6.866 4.786 1.00 0.00 N ATOM 1031 CA ARG A 65 8.838 6.365 5.338 1.00 0.00 C ATOM 1032 C ARG A 65 9.929 6.336 4.271 1.00 0.00 C ATOM 1033 O ARG A 65 9.741 5.773 3.193 1.00 0.00 O ATOM 1034 CB ARG A 65 8.640 4.964 5.920 1.00 0.00 C ATOM 1035 CG ARG A 65 9.901 4.370 6.529 1.00 0.00 C ATOM 1036 CD ARG A 65 10.335 5.133 7.770 1.00 0.00 C ATOM 1037 NE ARG A 65 9.328 5.079 8.827 1.00 0.00 N ATOM 1038 CZ ARG A 65 9.528 5.535 10.060 1.00 0.00 C ATOM 1039 NH1 ARG A 65 10.694 6.074 10.391 1.00 0.00 N ATOM 1040 NH2 ARG A 65 8.561 5.450 10.963 1.00 0.00 N ATOM 0 H ARG A 65 7.397 6.571 3.828 1.00 0.00 H new ATOM 0 HA ARG A 65 9.151 7.040 6.134 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.863 5.004 6.683 1.00 0.00 H new ATOM 0 HB3 ARG A 65 8.280 4.301 5.133 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.725 3.326 6.786 1.00 0.00 H new ATOM 0 HG3 ARG A 65 10.704 4.385 5.792 1.00 0.00 H new ATOM 0 HD2 ARG A 65 11.272 4.718 8.141 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.529 6.173 7.507 1.00 0.00 H new ATOM 0 HE ARG A 65 8.421 4.668 8.607 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.440 6.140 9.699 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.844 6.423 11.338 1.00 0.00 H new ATOM 0 HH21 ARG A 65 7.664 5.035 10.712 1.00 0.00 H new ATOM 0 HH22 ARG A 65 8.714 5.800 11.909 1.00 0.00 H new ATOM 1054 N LEU A 66 11.069 6.946 4.584 1.00 0.00 N ATOM 1055 CA LEU A 66 12.192 6.991 3.656 1.00 0.00 C ATOM 1056 C LEU A 66 13.377 6.199 4.202 1.00 0.00 C ATOM 1057 O LEU A 66 13.712 6.303 5.382 1.00 0.00 O ATOM 1058 CB LEU A 66 12.613 8.440 3.388 1.00 0.00 C ATOM 1059 CG LEU A 66 11.530 9.333 2.779 1.00 0.00 C ATOM 1060 CD1 LEU A 66 10.564 9.817 3.852 1.00 0.00 C ATOM 1061 CD2 LEU A 66 12.159 10.514 2.056 1.00 0.00 C ATOM 0 H LEU A 66 11.238 7.416 5.474 1.00 0.00 H new ATOM 0 HA LEU A 66 11.871 6.538 2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.942 8.885 4.327 1.00 0.00 H new ATOM 0 HB3 LEU A 66 13.474 8.433 2.719 1.00 0.00 H new ATOM 0 HG LEU A 66 10.968 8.743 2.055 1.00 0.00 H new ATOM 0 HD11 LEU A 66 9.802 10.450 3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 66 10.087 8.959 4.326 1.00 0.00 H new ATOM 0 HD13 LEU A 66 11.110 10.389 4.602 1.00 0.00 H new ATOM 0 HD21 LEU A 66 11.375 11.139 1.629 1.00 0.00 H new ATOM 0 HD22 LEU A 66 12.747 11.101 2.761 1.00 0.00 H new ATOM 0 HD23 LEU A 66 12.807 10.149 1.259 1.00 0.00 H new