USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 481 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 65 MET CE :methyl -112:sc= -2.15! (180deg=-4.93!) USER MOD Set 1.2: A 68 GLN : amide:sc=-0.00636 K(o=-2.2,f=-4) USER MOD Set 2.1: A 38 ASN : amide:sc= 0.532 X(o=1.1,f=1.4) USER MOD Set 2.2: A 39 SER OG : rot 180:sc= 0.538 USER MOD Single : A 31 THR OG1 : rot 83:sc= 1.23 USER MOD Single : A 34 LYS NZ :NH3+ -169:sc= 1.07 (180deg=0.955) USER MOD Single : A 37 GLN : amide:sc=-0.00575 K(o=-0.0057,f=-1.7!) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -116:sc= -0.179 (180deg=-0.675) USER MOD Single : A 55 LYS NZ :NH3+ 166:sc= -0.025 (180deg=-0.233) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot -169:sc= -0.795 USER MOD Single : A 69 GLN : amide:sc= -0.214 X(o=-0.21,f=-0.26) USER MOD Single : A 70 SER OG : rot -83:sc= 0.36 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0.0109 USER MOD Single : B 104 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 107 GLN : amide:sc= 0 K(o=0,f=-1.8) USER MOD Single : B 112 SER OG : rot 68:sc= 0.811 USER MOD ----------------------------------------------------------------- ATOM 65 N PRO A 24 -9.225 -6.193 -4.689 1.00 0.00 N ATOM 66 CA PRO A 24 -7.935 -6.372 -5.368 1.00 0.00 C ATOM 67 C PRO A 24 -7.994 -5.965 -6.841 1.00 0.00 C ATOM 68 O PRO A 24 -8.615 -6.641 -7.666 1.00 0.00 O ATOM 69 CB PRO A 24 -7.653 -7.874 -5.224 1.00 0.00 C ATOM 70 CG PRO A 24 -8.967 -8.492 -4.894 1.00 0.00 C ATOM 71 CD PRO A 24 -9.719 -7.455 -4.116 1.00 0.00 C ATOM 0 HA PRO A 24 -7.156 -5.744 -4.935 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.245 -8.287 -6.146 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.921 -8.063 -4.439 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.507 -8.770 -5.799 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.836 -9.402 -4.308 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.797 -7.560 -4.239 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.512 -7.522 -3.048 1.00 0.00 H new ATOM 79 N ARG A 25 -7.346 -4.853 -7.160 1.00 0.00 N ATOM 80 CA ARG A 25 -7.388 -4.284 -8.499 1.00 0.00 C ATOM 81 C ARG A 25 -5.999 -3.847 -8.944 1.00 0.00 C ATOM 82 O ARG A 25 -5.233 -3.274 -8.171 1.00 0.00 O ATOM 83 CB ARG A 25 -8.336 -3.084 -8.533 1.00 0.00 C ATOM 84 CG ARG A 25 -9.809 -3.459 -8.533 1.00 0.00 C ATOM 85 CD ARG A 25 -10.696 -2.223 -8.542 1.00 0.00 C ATOM 86 NE ARG A 25 -12.088 -2.543 -8.859 1.00 0.00 N ATOM 87 CZ ARG A 25 -13.119 -1.736 -8.609 1.00 0.00 C ATOM 88 NH1 ARG A 25 -12.933 -0.579 -7.981 1.00 0.00 N ATOM 89 NH2 ARG A 25 -14.341 -2.091 -8.982 1.00 0.00 N ATOM 0 H ARG A 25 -6.778 -4.322 -6.500 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.751 -5.052 -9.182 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.133 -2.449 -7.670 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.123 -2.491 -9.422 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.030 -4.073 -9.406 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.032 -4.063 -7.653 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.650 -1.738 -7.567 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.314 -1.509 -9.272 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.282 -3.442 -9.300 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.996 -0.303 -7.687 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.727 0.033 -7.793 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.491 -2.980 -9.459 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.131 -1.475 -8.792 1.00 0.00 H new ATOM 103 N GLU A 26 -5.699 -4.117 -10.209 1.00 0.00 N ATOM 104 CA GLU A 26 -4.424 -3.748 -10.814 1.00 0.00 C ATOM 105 C GLU A 26 -4.197 -2.225 -10.814 1.00 0.00 C ATOM 106 O GLU A 26 -3.076 -1.781 -10.573 1.00 0.00 O ATOM 107 CB GLU A 26 -4.341 -4.294 -12.239 1.00 0.00 C ATOM 108 CG GLU A 26 -2.997 -4.050 -12.906 1.00 0.00 C ATOM 109 CD GLU A 26 -2.952 -4.568 -14.326 1.00 0.00 C ATOM 110 OE1 GLU A 26 -3.156 -3.770 -15.265 1.00 0.00 O ATOM 111 OE2 GLU A 26 -2.722 -5.777 -14.512 1.00 0.00 O ATOM 0 H GLU A 26 -6.334 -4.599 -10.846 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.635 -4.192 -10.207 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.539 -5.366 -12.221 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.125 -3.835 -12.841 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.784 -2.981 -12.906 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.213 -4.532 -12.322 1.00 0.00 H new ATOM 118 N PRO A 27 -5.232 -1.393 -11.112 1.00 0.00 N ATOM 119 CA PRO A 27 -5.121 0.065 -10.985 1.00 0.00 C ATOM 120 C PRO A 27 -4.583 0.493 -9.615 1.00 0.00 C ATOM 121 O PRO A 27 -3.902 1.515 -9.496 1.00 0.00 O ATOM 122 CB PRO A 27 -6.559 0.575 -11.180 1.00 0.00 C ATOM 123 CG PRO A 27 -7.425 -0.637 -11.221 1.00 0.00 C ATOM 124 CD PRO A 27 -6.548 -1.774 -11.652 1.00 0.00 C ATOM 0 HA PRO A 27 -4.418 0.473 -11.711 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -6.852 1.236 -10.364 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.647 1.149 -12.103 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -7.862 -0.834 -10.242 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -8.252 -0.499 -11.918 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.891 -2.726 -11.247 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -6.525 -1.879 -12.737 1.00 0.00 H new ATOM 132 N LEU A 28 -4.878 -0.298 -8.585 1.00 0.00 N ATOM 133 CA LEU A 28 -4.364 -0.032 -7.249 1.00 0.00 C ATOM 134 C LEU A 28 -2.865 -0.255 -7.214 1.00 0.00 C ATOM 135 O LEU A 28 -2.127 0.550 -6.659 1.00 0.00 O ATOM 136 CB LEU A 28 -5.024 -0.937 -6.213 1.00 0.00 C ATOM 137 CG LEU A 28 -6.530 -0.768 -6.050 1.00 0.00 C ATOM 138 CD1 LEU A 28 -7.048 -1.773 -5.038 1.00 0.00 C ATOM 139 CD2 LEU A 28 -6.869 0.652 -5.617 1.00 0.00 C ATOM 0 H LEU A 28 -5.470 -1.126 -8.653 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.593 1.006 -7.007 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.820 -1.974 -6.481 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.550 -0.759 -5.248 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.012 -0.949 -7.010 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.125 -1.651 -4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.833 -2.783 -5.386 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.559 -1.608 -4.078 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.949 0.751 -5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.386 0.867 -4.664 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.515 1.356 -6.370 1.00 0.00 H new ATOM 151 N ILE A 29 -2.429 -1.355 -7.819 1.00 0.00 N ATOM 152 CA ILE A 29 -1.011 -1.692 -7.889 1.00 0.00 C ATOM 153 C ILE A 29 -0.239 -0.578 -8.587 1.00 0.00 C ATOM 154 O ILE A 29 0.781 -0.106 -8.086 1.00 0.00 O ATOM 155 CB ILE A 29 -0.781 -3.015 -8.654 1.00 0.00 C ATOM 156 CG1 ILE A 29 -1.619 -4.147 -8.048 1.00 0.00 C ATOM 157 CG2 ILE A 29 0.700 -3.386 -8.654 1.00 0.00 C ATOM 158 CD1 ILE A 29 -1.288 -4.443 -6.601 1.00 0.00 C ATOM 0 H ILE A 29 -3.042 -2.033 -8.271 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.653 -1.811 -6.866 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.099 -2.870 -9.686 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.675 -3.886 -8.124 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.471 -5.052 -8.638 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.841 -4.320 -9.197 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.273 -2.595 -9.137 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.045 -3.508 -7.627 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.921 -5.254 -6.242 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.241 -4.736 -6.520 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.463 -3.552 -5.998 1.00 0.00 H new ATOM 170 N ALA A 30 -0.749 -0.158 -9.742 1.00 0.00 N ATOM 171 CA ALA A 30 -0.128 0.910 -10.520 1.00 0.00 C ATOM 172 C ALA A 30 -0.015 2.192 -9.702 1.00 0.00 C ATOM 173 O ALA A 30 1.045 2.824 -9.658 1.00 0.00 O ATOM 174 CB ALA A 30 -0.914 1.166 -11.798 1.00 0.00 C ATOM 0 H ALA A 30 -1.595 -0.544 -10.161 1.00 0.00 H new ATOM 0 HA ALA A 30 0.879 0.588 -10.786 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.436 1.965 -12.365 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.936 0.257 -12.400 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.933 1.459 -11.546 1.00 0.00 H new ATOM 180 N THR A 31 -1.107 2.566 -9.044 1.00 0.00 N ATOM 181 CA THR A 31 -1.127 3.752 -8.198 1.00 0.00 C ATOM 182 C THR A 31 -0.175 3.590 -7.007 1.00 0.00 C ATOM 183 O THR A 31 0.480 4.546 -6.586 1.00 0.00 O ATOM 184 CB THR A 31 -2.553 4.036 -7.688 1.00 0.00 C ATOM 185 OG1 THR A 31 -3.463 4.094 -8.796 1.00 0.00 O ATOM 186 CG2 THR A 31 -2.609 5.349 -6.924 1.00 0.00 C ATOM 0 H THR A 31 -1.993 2.062 -9.081 1.00 0.00 H new ATOM 0 HA THR A 31 -0.793 4.595 -8.803 1.00 0.00 H new ATOM 0 HB THR A 31 -2.839 3.228 -7.014 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.739 3.186 -9.041 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.627 5.524 -6.576 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.936 5.301 -6.068 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.304 6.165 -7.580 1.00 0.00 H new ATOM 194 N ALA A 32 -0.090 2.369 -6.488 1.00 0.00 N ATOM 195 CA ALA A 32 0.756 2.076 -5.341 1.00 0.00 C ATOM 196 C ALA A 32 2.230 2.172 -5.700 1.00 0.00 C ATOM 197 O ALA A 32 2.986 2.834 -5.008 1.00 0.00 O ATOM 198 CB ALA A 32 0.435 0.703 -4.770 1.00 0.00 C ATOM 0 H ALA A 32 -0.601 1.563 -6.848 1.00 0.00 H new ATOM 0 HA ALA A 32 0.548 2.826 -4.578 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.080 0.505 -3.914 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -0.608 0.675 -4.454 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.603 -0.057 -5.533 1.00 0.00 H new ATOM 204 N VAL A 33 2.632 1.524 -6.789 1.00 0.00 N ATOM 205 CA VAL A 33 4.025 1.563 -7.231 1.00 0.00 C ATOM 206 C VAL A 33 4.472 3.008 -7.464 1.00 0.00 C ATOM 207 O VAL A 33 5.576 3.398 -7.073 1.00 0.00 O ATOM 208 CB VAL A 33 4.232 0.737 -8.522 1.00 0.00 C ATOM 209 CG1 VAL A 33 5.657 0.874 -9.038 1.00 0.00 C ATOM 210 CG2 VAL A 33 3.891 -0.728 -8.284 1.00 0.00 C ATOM 0 H VAL A 33 2.016 0.967 -7.381 1.00 0.00 H new ATOM 0 HA VAL A 33 4.633 1.121 -6.441 1.00 0.00 H new ATOM 0 HB VAL A 33 3.557 1.131 -9.282 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.774 0.283 -9.946 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.865 1.921 -9.257 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.354 0.516 -8.280 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.043 -1.291 -9.205 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.536 -1.129 -7.502 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.849 -0.813 -7.975 1.00 0.00 H new ATOM 220 N LYS A 34 3.594 3.797 -8.084 1.00 0.00 N ATOM 221 CA LYS A 34 3.837 5.225 -8.278 1.00 0.00 C ATOM 222 C LYS A 34 4.043 5.905 -6.933 1.00 0.00 C ATOM 223 O LYS A 34 4.986 6.667 -6.744 1.00 0.00 O ATOM 224 CB LYS A 34 2.654 5.864 -9.030 1.00 0.00 C ATOM 225 CG LYS A 34 2.706 7.390 -9.123 1.00 0.00 C ATOM 226 CD LYS A 34 2.041 8.072 -7.925 1.00 0.00 C ATOM 227 CE LYS A 34 0.557 7.754 -7.849 1.00 0.00 C ATOM 228 NZ LYS A 34 -0.174 8.235 -9.047 1.00 0.00 N ATOM 0 H LYS A 34 2.705 3.469 -8.461 1.00 0.00 H new ATOM 0 HA LYS A 34 4.739 5.355 -8.875 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.618 5.453 -10.039 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.727 5.575 -8.534 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.745 7.712 -9.190 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.213 7.712 -10.040 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.530 7.750 -7.006 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.179 9.151 -7.998 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.421 6.677 -7.749 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.133 8.213 -6.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.198 8.169 -8.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.083 9.225 -9.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.080 7.649 -9.867 1.00 0.00 H new ATOM 242 N PHE A 35 3.140 5.612 -6.007 1.00 0.00 N ATOM 243 CA PHE A 35 3.189 6.167 -4.666 1.00 0.00 C ATOM 244 C PHE A 35 4.525 5.846 -3.997 1.00 0.00 C ATOM 245 O PHE A 35 5.255 6.742 -3.567 1.00 0.00 O ATOM 246 CB PHE A 35 2.038 5.597 -3.842 1.00 0.00 C ATOM 247 CG PHE A 35 1.957 6.187 -2.477 1.00 0.00 C ATOM 248 CD1 PHE A 35 1.472 7.467 -2.298 1.00 0.00 C ATOM 249 CD2 PHE A 35 2.367 5.464 -1.375 1.00 0.00 C ATOM 250 CE1 PHE A 35 1.400 8.020 -1.046 1.00 0.00 C ATOM 251 CE2 PHE A 35 2.299 6.011 -0.114 1.00 0.00 C ATOM 252 CZ PHE A 35 1.813 7.291 0.055 1.00 0.00 C ATOM 0 H PHE A 35 2.354 4.982 -6.167 1.00 0.00 H new ATOM 0 HA PHE A 35 3.092 7.251 -4.727 1.00 0.00 H new ATOM 0 HB2 PHE A 35 1.099 5.775 -4.366 1.00 0.00 H new ATOM 0 HB3 PHE A 35 2.157 4.517 -3.759 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.146 8.039 -3.154 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.744 4.460 -1.503 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.021 9.023 -0.919 1.00 0.00 H new ATOM 0 HE2 PHE A 35 2.626 5.439 0.742 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.755 7.723 1.043 1.00 0.00 H new ATOM 262 N LEU A 36 4.844 4.558 -3.959 1.00 0.00 N ATOM 263 CA LEU A 36 6.020 4.050 -3.264 1.00 0.00 C ATOM 264 C LEU A 36 7.299 4.684 -3.793 1.00 0.00 C ATOM 265 O LEU A 36 8.078 5.262 -3.032 1.00 0.00 O ATOM 266 CB LEU A 36 6.106 2.529 -3.419 1.00 0.00 C ATOM 267 CG LEU A 36 4.820 1.767 -3.091 1.00 0.00 C ATOM 268 CD1 LEU A 36 4.966 0.297 -3.440 1.00 0.00 C ATOM 269 CD2 LEU A 36 4.441 1.931 -1.627 1.00 0.00 C ATOM 0 H LEU A 36 4.290 3.832 -4.413 1.00 0.00 H new ATOM 0 HA LEU A 36 5.918 4.310 -2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.393 2.300 -4.445 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.903 2.159 -2.775 1.00 0.00 H new ATOM 0 HG LEU A 36 4.018 2.190 -3.696 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.041 -0.228 -3.199 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.175 0.195 -4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.787 -0.133 -2.867 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.524 1.378 -1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.243 1.545 -0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.284 2.987 -1.408 1.00 0.00 H new ATOM 281 N GLN A 37 7.501 4.591 -5.099 1.00 0.00 N ATOM 282 CA GLN A 37 8.750 5.028 -5.707 1.00 0.00 C ATOM 283 C GLN A 37 8.663 6.471 -6.198 1.00 0.00 C ATOM 284 O GLN A 37 9.448 6.896 -7.045 1.00 0.00 O ATOM 285 CB GLN A 37 9.132 4.097 -6.858 1.00 0.00 C ATOM 286 CG GLN A 37 9.329 2.653 -6.421 1.00 0.00 C ATOM 287 CD GLN A 37 9.683 1.736 -7.573 1.00 0.00 C ATOM 288 OE1 GLN A 37 8.804 1.184 -8.231 1.00 0.00 O ATOM 289 NE2 GLN A 37 10.972 1.552 -7.814 1.00 0.00 N ATOM 0 H GLN A 37 6.818 4.218 -5.758 1.00 0.00 H new ATOM 0 HA GLN A 37 9.525 4.986 -4.941 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.355 4.136 -7.621 1.00 0.00 H new ATOM 0 HB3 GLN A 37 10.051 4.459 -7.320 1.00 0.00 H new ATOM 0 HG2 GLN A 37 10.119 2.609 -5.671 1.00 0.00 H new ATOM 0 HG3 GLN A 37 8.417 2.295 -5.944 1.00 0.00 H new ATOM 0 HE21 GLN A 37 11.671 2.029 -7.244 1.00 0.00 H new ATOM 0 HE22 GLN A 37 11.266 0.933 -8.569 1.00 0.00 H new ATOM 298 N ASN A 38 7.709 7.225 -5.665 1.00 0.00 N ATOM 299 CA ASN A 38 7.611 8.645 -5.980 1.00 0.00 C ATOM 300 C ASN A 38 8.815 9.379 -5.410 1.00 0.00 C ATOM 301 O ASN A 38 9.532 10.072 -6.133 1.00 0.00 O ATOM 302 CB ASN A 38 6.324 9.255 -5.417 1.00 0.00 C ATOM 303 CG ASN A 38 6.119 10.698 -5.854 1.00 0.00 C ATOM 304 OD1 ASN A 38 5.489 10.966 -6.877 1.00 0.00 O ATOM 305 ND2 ASN A 38 6.648 11.642 -5.084 1.00 0.00 N ATOM 0 H ASN A 38 6.999 6.881 -5.019 1.00 0.00 H new ATOM 0 HA ASN A 38 7.590 8.750 -7.065 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.472 8.657 -5.740 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.351 9.210 -4.328 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.538 12.625 -5.334 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.164 11.384 -4.243 1.00 0.00 H new ATOM 312 N SER A 39 9.045 9.203 -4.111 1.00 0.00 N ATOM 313 CA SER A 39 10.168 9.849 -3.448 1.00 0.00 C ATOM 314 C SER A 39 10.346 9.363 -2.009 1.00 0.00 C ATOM 315 O SER A 39 11.287 8.635 -1.700 1.00 0.00 O ATOM 316 CB SER A 39 9.965 11.368 -3.464 1.00 0.00 C ATOM 317 OG SER A 39 8.659 11.708 -3.012 1.00 0.00 O ATOM 0 H SER A 39 8.470 8.621 -3.502 1.00 0.00 H new ATOM 0 HA SER A 39 11.074 9.585 -3.994 1.00 0.00 H new ATOM 0 HB2 SER A 39 10.711 11.846 -2.828 1.00 0.00 H new ATOM 0 HB3 SER A 39 10.116 11.749 -4.474 1.00 0.00 H new ATOM 0 HG SER A 39 8.550 12.682 -3.028 1.00 0.00 H new ATOM 323 N ARG A 40 9.410 9.729 -1.147 1.00 0.00 N ATOM 324 CA ARG A 40 9.590 9.562 0.290 1.00 0.00 C ATOM 325 C ARG A 40 9.064 8.219 0.793 1.00 0.00 C ATOM 326 O ARG A 40 9.481 7.744 1.843 1.00 0.00 O ATOM 327 CB ARG A 40 8.882 10.703 1.021 1.00 0.00 C ATOM 328 CG ARG A 40 9.234 10.810 2.498 1.00 0.00 C ATOM 329 CD ARG A 40 8.491 11.962 3.153 1.00 0.00 C ATOM 330 NE ARG A 40 8.684 13.214 2.422 1.00 0.00 N ATOM 331 CZ ARG A 40 7.724 14.114 2.222 1.00 0.00 C ATOM 332 NH1 ARG A 40 6.504 13.910 2.699 1.00 0.00 N ATOM 333 NH2 ARG A 40 7.974 15.214 1.531 1.00 0.00 N ATOM 0 H ARG A 40 8.518 10.144 -1.416 1.00 0.00 H new ATOM 0 HA ARG A 40 10.660 9.583 0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.131 11.644 0.530 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.805 10.569 0.924 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.984 9.877 3.004 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.308 10.955 2.610 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.427 11.729 3.201 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.838 12.082 4.179 1.00 0.00 H new ATOM 0 HE ARG A 40 9.610 13.409 2.042 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.297 13.060 3.223 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.773 14.604 2.542 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.906 15.375 1.149 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.235 15.901 1.380 1.00 0.00 H new ATOM 347 N VAL A 41 8.165 7.602 0.042 1.00 0.00 N ATOM 348 CA VAL A 41 7.499 6.390 0.510 1.00 0.00 C ATOM 349 C VAL A 41 8.471 5.219 0.623 1.00 0.00 C ATOM 350 O VAL A 41 8.329 4.372 1.504 1.00 0.00 O ATOM 351 CB VAL A 41 6.328 6.001 -0.400 1.00 0.00 C ATOM 352 CG1 VAL A 41 5.573 4.807 0.170 1.00 0.00 C ATOM 353 CG2 VAL A 41 5.398 7.183 -0.578 1.00 0.00 C ATOM 0 H VAL A 41 7.880 7.914 -0.886 1.00 0.00 H new ATOM 0 HA VAL A 41 7.110 6.616 1.503 1.00 0.00 H new ATOM 0 HB VAL A 41 6.724 5.714 -1.374 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.747 4.549 -0.492 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.249 3.956 0.255 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.182 5.060 1.156 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.569 6.899 -1.226 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.011 7.491 0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.944 8.011 -1.030 1.00 0.00 H new ATOM 363 N ARG A 42 9.460 5.174 -0.258 1.00 0.00 N ATOM 364 CA ARG A 42 10.502 4.152 -0.181 1.00 0.00 C ATOM 365 C ARG A 42 11.293 4.296 1.119 1.00 0.00 C ATOM 366 O ARG A 42 11.819 3.317 1.655 1.00 0.00 O ATOM 367 CB ARG A 42 11.459 4.267 -1.371 1.00 0.00 C ATOM 368 CG ARG A 42 10.841 3.893 -2.707 1.00 0.00 C ATOM 369 CD ARG A 42 10.601 2.398 -2.817 1.00 0.00 C ATOM 370 NE ARG A 42 11.849 1.634 -2.805 1.00 0.00 N ATOM 371 CZ ARG A 42 12.001 0.444 -3.380 1.00 0.00 C ATOM 372 NH1 ARG A 42 10.993 -0.110 -4.047 1.00 0.00 N ATOM 373 NH2 ARG A 42 13.164 -0.191 -3.303 1.00 0.00 N ATOM 0 H ARG A 42 9.566 5.829 -1.033 1.00 0.00 H new ATOM 0 HA ARG A 42 10.019 3.175 -0.204 1.00 0.00 H new ATOM 0 HB2 ARG A 42 11.828 5.291 -1.428 1.00 0.00 H new ATOM 0 HB3 ARG A 42 12.323 3.627 -1.191 1.00 0.00 H new ATOM 0 HG2 ARG A 42 9.897 4.423 -2.832 1.00 0.00 H new ATOM 0 HG3 ARG A 42 11.498 4.216 -3.515 1.00 0.00 H new ATOM 0 HD2 ARG A 42 9.970 2.072 -1.991 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.056 2.186 -3.737 1.00 0.00 H new ATOM 0 HE ARG A 42 12.653 2.039 -2.326 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.100 0.378 -4.119 1.00 0.00 H new ATOM 0 HH12 ARG A 42 11.113 -1.023 -4.487 1.00 0.00 H new ATOM 0 HH21 ARG A 42 13.945 0.233 -2.802 1.00 0.00 H new ATOM 0 HH22 ARG A 42 13.277 -1.103 -3.745 1.00 0.00 H new ATOM 387 N GLN A 43 11.358 5.524 1.620 1.00 0.00 N ATOM 388 CA GLN A 43 12.093 5.829 2.842 1.00 0.00 C ATOM 389 C GLN A 43 11.141 5.820 4.041 1.00 0.00 C ATOM 390 O GLN A 43 11.563 5.931 5.193 1.00 0.00 O ATOM 391 CB GLN A 43 12.776 7.197 2.695 1.00 0.00 C ATOM 392 CG GLN A 43 13.817 7.505 3.764 1.00 0.00 C ATOM 393 CD GLN A 43 14.525 8.826 3.521 1.00 0.00 C ATOM 394 OE1 GLN A 43 14.672 9.268 2.378 1.00 0.00 O ATOM 395 NE2 GLN A 43 14.977 9.464 4.589 1.00 0.00 N ATOM 0 H GLN A 43 10.905 6.332 1.193 1.00 0.00 H new ATOM 0 HA GLN A 43 12.858 5.071 3.011 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.254 7.246 1.717 1.00 0.00 H new ATOM 0 HB3 GLN A 43 12.012 7.974 2.716 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.334 7.529 4.741 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.553 6.702 3.792 1.00 0.00 H new ATOM 0 HE21 GLN A 43 14.836 9.067 5.518 1.00 0.00 H new ATOM 0 HE22 GLN A 43 15.466 10.353 4.483 1.00 0.00 H new ATOM 404 N SER A 44 9.854 5.678 3.755 1.00 0.00 N ATOM 405 CA SER A 44 8.829 5.629 4.786 1.00 0.00 C ATOM 406 C SER A 44 8.773 4.231 5.402 1.00 0.00 C ATOM 407 O SER A 44 8.837 3.227 4.690 1.00 0.00 O ATOM 408 CB SER A 44 7.467 5.997 4.181 1.00 0.00 C ATOM 409 OG SER A 44 6.441 5.994 5.161 1.00 0.00 O ATOM 0 H SER A 44 9.493 5.594 2.805 1.00 0.00 H new ATOM 0 HA SER A 44 9.074 6.346 5.569 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.528 6.983 3.720 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.217 5.290 3.390 1.00 0.00 H new ATOM 0 HG SER A 44 5.588 6.234 4.742 1.00 0.00 H new ATOM 415 N PRO A 45 8.662 4.154 6.736 1.00 0.00 N ATOM 416 CA PRO A 45 8.569 2.878 7.458 1.00 0.00 C ATOM 417 C PRO A 45 7.381 2.042 6.989 1.00 0.00 C ATOM 418 O PRO A 45 6.307 2.573 6.683 1.00 0.00 O ATOM 419 CB PRO A 45 8.379 3.302 8.918 1.00 0.00 C ATOM 420 CG PRO A 45 8.919 4.689 8.987 1.00 0.00 C ATOM 421 CD PRO A 45 8.628 5.307 7.651 1.00 0.00 C ATOM 0 HA PRO A 45 9.447 2.253 7.297 1.00 0.00 H new ATOM 0 HB2 PRO A 45 7.328 3.272 9.204 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.913 2.636 9.596 1.00 0.00 H new ATOM 0 HG2 PRO A 45 8.446 5.253 9.790 1.00 0.00 H new ATOM 0 HG3 PRO A 45 9.990 4.682 9.190 1.00 0.00 H new ATOM 0 HD2 PRO A 45 7.657 5.803 7.639 1.00 0.00 H new ATOM 0 HD3 PRO A 45 9.372 6.057 7.383 1.00 0.00 H new ATOM 429 N LEU A 46 7.582 0.731 6.945 1.00 0.00 N ATOM 430 CA LEU A 46 6.569 -0.192 6.458 1.00 0.00 C ATOM 431 C LEU A 46 5.388 -0.261 7.407 1.00 0.00 C ATOM 432 O LEU A 46 4.313 -0.707 7.021 1.00 0.00 O ATOM 433 CB LEU A 46 7.155 -1.583 6.227 1.00 0.00 C ATOM 434 CG LEU A 46 8.090 -1.684 5.027 1.00 0.00 C ATOM 435 CD1 LEU A 46 9.463 -2.171 5.454 1.00 0.00 C ATOM 436 CD2 LEU A 46 7.489 -2.603 3.975 1.00 0.00 C ATOM 0 H LEU A 46 8.447 0.281 7.244 1.00 0.00 H new ATOM 0 HA LEU A 46 6.212 0.189 5.501 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.698 -1.888 7.122 1.00 0.00 H new ATOM 0 HB3 LEU A 46 6.337 -2.291 6.095 1.00 0.00 H new ATOM 0 HG LEU A 46 8.210 -0.692 4.592 1.00 0.00 H new ATOM 0 HD11 LEU A 46 10.114 -2.236 4.582 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.889 -1.472 6.174 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.373 -3.155 5.913 1.00 0.00 H new ATOM 0 HD21 LEU A 46 8.164 -2.669 3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.343 -3.596 4.400 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.529 -2.203 3.648 1.00 0.00 H new ATOM 448 N ALA A 47 5.596 0.157 8.649 1.00 0.00 N ATOM 449 CA ALA A 47 4.498 0.291 9.598 1.00 0.00 C ATOM 450 C ALA A 47 3.387 1.158 9.006 1.00 0.00 C ATOM 451 O ALA A 47 2.205 0.845 9.142 1.00 0.00 O ATOM 452 CB ALA A 47 4.995 0.875 10.911 1.00 0.00 C ATOM 0 H ALA A 47 6.511 0.408 9.022 1.00 0.00 H new ATOM 0 HA ALA A 47 4.091 -0.700 9.800 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.161 0.968 11.607 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.753 0.218 11.338 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.428 1.859 10.731 1.00 0.00 H new ATOM 458 N THR A 48 3.776 2.246 8.347 1.00 0.00 N ATOM 459 CA THR A 48 2.830 3.061 7.604 1.00 0.00 C ATOM 460 C THR A 48 2.364 2.328 6.349 1.00 0.00 C ATOM 461 O THR A 48 1.170 2.151 6.135 1.00 0.00 O ATOM 462 CB THR A 48 3.441 4.415 7.185 1.00 0.00 C ATOM 463 OG1 THR A 48 3.790 5.181 8.347 1.00 0.00 O ATOM 464 CG2 THR A 48 2.467 5.209 6.305 1.00 0.00 C ATOM 0 H THR A 48 4.739 2.580 8.315 1.00 0.00 H new ATOM 0 HA THR A 48 1.985 3.248 8.267 1.00 0.00 H new ATOM 0 HB THR A 48 4.342 4.216 6.604 1.00 0.00 H new ATOM 0 HG1 THR A 48 4.178 6.037 8.070 1.00 0.00 H new ATOM 0 HG21 THR A 48 2.922 6.159 6.024 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.239 4.636 5.406 1.00 0.00 H new ATOM 0 HG23 THR A 48 1.547 5.397 6.859 1.00 0.00 H new ATOM 472 N ARG A 49 3.326 1.875 5.547 1.00 0.00 N ATOM 473 CA ARG A 49 3.042 1.348 4.213 1.00 0.00 C ATOM 474 C ARG A 49 2.108 0.136 4.245 1.00 0.00 C ATOM 475 O ARG A 49 1.293 -0.044 3.343 1.00 0.00 O ATOM 476 CB ARG A 49 4.344 0.987 3.487 1.00 0.00 C ATOM 477 CG ARG A 49 5.355 2.126 3.440 1.00 0.00 C ATOM 478 CD ARG A 49 6.372 1.947 2.317 1.00 0.00 C ATOM 479 NE ARG A 49 7.195 0.744 2.462 1.00 0.00 N ATOM 480 CZ ARG A 49 8.524 0.734 2.299 1.00 0.00 C ATOM 481 NH1 ARG A 49 9.188 1.867 2.127 1.00 0.00 N ATOM 482 NH2 ARG A 49 9.198 -0.407 2.328 1.00 0.00 N ATOM 0 H ARG A 49 4.314 1.862 5.800 1.00 0.00 H new ATOM 0 HA ARG A 49 2.528 2.139 3.667 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.799 0.129 3.981 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.108 0.680 2.468 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.829 3.071 3.305 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.877 2.186 4.395 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.845 1.905 1.364 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.022 2.821 2.284 1.00 0.00 H new ATOM 0 HE ARG A 49 6.731 -0.133 2.700 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.687 2.755 2.118 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.200 1.851 2.004 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.704 -1.287 2.475 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.210 -0.405 2.203 1.00 0.00 H new ATOM 496 N ARG A 50 2.221 -0.688 5.280 1.00 0.00 N ATOM 497 CA ARG A 50 1.390 -1.880 5.392 1.00 0.00 C ATOM 498 C ARG A 50 -0.064 -1.519 5.617 1.00 0.00 C ATOM 499 O ARG A 50 -0.928 -1.911 4.837 1.00 0.00 O ATOM 500 CB ARG A 50 1.887 -2.803 6.500 1.00 0.00 C ATOM 501 CG ARG A 50 2.695 -3.963 5.959 1.00 0.00 C ATOM 502 CD ARG A 50 4.111 -3.973 6.496 1.00 0.00 C ATOM 503 NE ARG A 50 4.174 -4.459 7.869 1.00 0.00 N ATOM 504 CZ ARG A 50 5.278 -4.951 8.425 1.00 0.00 C ATOM 505 NH1 ARG A 50 6.384 -5.045 7.702 1.00 0.00 N ATOM 506 NH2 ARG A 50 5.268 -5.378 9.685 1.00 0.00 N ATOM 0 H ARG A 50 2.876 -0.554 6.050 1.00 0.00 H new ATOM 0 HA ARG A 50 1.466 -2.415 4.445 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.498 -2.232 7.199 1.00 0.00 H new ATOM 0 HB3 ARG A 50 1.035 -3.186 7.061 1.00 0.00 H new ATOM 0 HG2 ARG A 50 2.203 -4.900 6.220 1.00 0.00 H new ATOM 0 HG3 ARG A 50 2.721 -3.909 4.871 1.00 0.00 H new ATOM 0 HD2 ARG A 50 4.735 -4.602 5.861 1.00 0.00 H new ATOM 0 HD3 ARG A 50 4.523 -2.965 6.450 1.00 0.00 H new ATOM 0 HE ARG A 50 3.326 -4.420 8.434 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.384 -4.742 6.728 1.00 0.00 H new ATOM 0 HH12 ARG A 50 7.236 -5.421 8.119 1.00 0.00 H new ATOM 0 HH21 ARG A 50 4.409 -5.330 10.233 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.119 -5.754 10.103 1.00 0.00 H new ATOM 520 N ALA A 51 -0.326 -0.760 6.668 1.00 0.00 N ATOM 521 CA ALA A 51 -1.677 -0.315 6.955 1.00 0.00 C ATOM 522 C ALA A 51 -2.206 0.504 5.788 1.00 0.00 C ATOM 523 O ALA A 51 -3.330 0.313 5.347 1.00 0.00 O ATOM 524 CB ALA A 51 -1.711 0.498 8.243 1.00 0.00 C ATOM 0 H ALA A 51 0.377 -0.441 7.334 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.316 -1.187 7.091 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.732 0.823 8.441 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.359 -0.117 9.071 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.066 1.371 8.139 1.00 0.00 H new ATOM 530 N PHE A 52 -1.354 1.378 5.272 1.00 0.00 N ATOM 531 CA PHE A 52 -1.699 2.268 4.175 1.00 0.00 C ATOM 532 C PHE A 52 -2.325 1.523 2.994 1.00 0.00 C ATOM 533 O PHE A 52 -3.509 1.700 2.714 1.00 0.00 O ATOM 534 CB PHE A 52 -0.458 3.030 3.725 1.00 0.00 C ATOM 535 CG PHE A 52 -0.704 3.937 2.568 1.00 0.00 C ATOM 536 CD1 PHE A 52 -0.176 3.641 1.330 1.00 0.00 C ATOM 537 CD2 PHE A 52 -1.461 5.084 2.718 1.00 0.00 C ATOM 538 CE1 PHE A 52 -0.392 4.471 0.259 1.00 0.00 C ATOM 539 CE2 PHE A 52 -1.685 5.919 1.649 1.00 0.00 C ATOM 540 CZ PHE A 52 -1.145 5.611 0.415 1.00 0.00 C ATOM 0 H PHE A 52 -0.397 1.490 5.606 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.450 2.968 4.541 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.078 3.616 4.562 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.320 2.315 3.457 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.414 2.746 1.201 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.880 5.326 3.683 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.029 4.229 -0.706 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -2.280 6.812 1.773 1.00 0.00 H new ATOM 0 HZ PHE A 52 -1.314 6.266 -0.427 1.00 0.00 H new ATOM 550 N LEU A 53 -1.549 0.676 2.319 1.00 0.00 N ATOM 551 CA LEU A 53 -2.039 -0.005 1.119 1.00 0.00 C ATOM 552 C LEU A 53 -3.256 -0.870 1.431 1.00 0.00 C ATOM 553 O LEU A 53 -4.218 -0.905 0.661 1.00 0.00 O ATOM 554 CB LEU A 53 -0.947 -0.864 0.470 1.00 0.00 C ATOM 555 CG LEU A 53 0.031 -0.123 -0.457 1.00 0.00 C ATOM 556 CD1 LEU A 53 1.027 0.705 0.336 1.00 0.00 C ATOM 557 CD2 LEU A 53 0.761 -1.110 -1.353 1.00 0.00 C ATOM 0 H LEU A 53 -0.589 0.446 2.578 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.331 0.773 0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -0.373 -1.345 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -1.428 -1.657 -0.102 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.550 0.558 -1.079 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.703 1.215 -0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.492 1.443 0.934 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.601 0.052 0.993 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.450 -0.571 -2.003 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.320 -1.815 -0.738 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.038 -1.653 -1.961 1.00 0.00 H new ATOM 569 N LYS A 54 -3.222 -1.543 2.573 1.00 0.00 N ATOM 570 CA LYS A 54 -4.313 -2.418 2.980 1.00 0.00 C ATOM 571 C LYS A 54 -5.608 -1.629 3.188 1.00 0.00 C ATOM 572 O LYS A 54 -6.695 -2.099 2.850 1.00 0.00 O ATOM 573 CB LYS A 54 -3.924 -3.179 4.253 1.00 0.00 C ATOM 574 CG LYS A 54 -2.858 -4.235 4.019 1.00 0.00 C ATOM 575 CD LYS A 54 -2.306 -4.790 5.327 1.00 0.00 C ATOM 576 CE LYS A 54 -1.140 -5.757 5.103 1.00 0.00 C ATOM 577 NZ LYS A 54 -1.592 -7.075 4.574 1.00 0.00 N ATOM 0 H LYS A 54 -2.448 -1.499 3.236 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.495 -3.138 2.182 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.565 -2.468 4.997 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -4.812 -3.655 4.669 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.278 -5.049 3.428 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.044 -3.805 3.436 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -1.975 -3.965 5.958 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.102 -5.303 5.866 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.431 -5.312 4.405 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.610 -5.908 6.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.380 -7.819 5.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.617 -7.046 4.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -1.095 -7.281 3.684 1.00 0.00 H new ATOM 591 N LYS A 55 -5.484 -0.427 3.734 1.00 0.00 N ATOM 592 CA LYS A 55 -6.637 0.437 3.970 1.00 0.00 C ATOM 593 C LYS A 55 -7.087 1.130 2.688 1.00 0.00 C ATOM 594 O LYS A 55 -8.260 1.472 2.535 1.00 0.00 O ATOM 595 CB LYS A 55 -6.300 1.475 5.038 1.00 0.00 C ATOM 596 CG LYS A 55 -5.980 0.850 6.386 1.00 0.00 C ATOM 597 CD LYS A 55 -5.472 1.885 7.377 1.00 0.00 C ATOM 598 CE LYS A 55 -6.554 2.889 7.747 1.00 0.00 C ATOM 599 NZ LYS A 55 -7.696 2.245 8.453 1.00 0.00 N ATOM 0 H LYS A 55 -4.593 -0.025 4.024 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.460 -0.187 4.318 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.448 2.068 4.706 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.140 2.160 5.150 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.873 0.370 6.786 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.230 0.070 6.257 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.118 1.383 8.278 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.619 2.411 6.949 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.126 3.665 8.382 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.917 3.380 6.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.290 2.977 8.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -8.264 1.702 7.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.333 1.606 9.189 1.00 0.00 H new ATOM 613 N LYS A 56 -6.150 1.337 1.771 1.00 0.00 N ATOM 614 CA LYS A 56 -6.451 2.002 0.511 1.00 0.00 C ATOM 615 C LYS A 56 -7.316 1.124 -0.382 1.00 0.00 C ATOM 616 O LYS A 56 -8.053 1.626 -1.230 1.00 0.00 O ATOM 617 CB LYS A 56 -5.166 2.386 -0.223 1.00 0.00 C ATOM 618 CG LYS A 56 -4.350 3.482 0.458 1.00 0.00 C ATOM 619 CD LYS A 56 -4.997 4.857 0.340 1.00 0.00 C ATOM 620 CE LYS A 56 -6.188 5.027 1.275 1.00 0.00 C ATOM 621 NZ LYS A 56 -6.854 6.343 1.094 1.00 0.00 N ATOM 0 H LYS A 56 -5.176 1.054 1.877 1.00 0.00 H new ATOM 0 HA LYS A 56 -7.007 2.910 0.745 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.543 1.498 -0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -5.422 2.714 -1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.224 3.234 1.512 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.354 3.515 0.017 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.254 5.624 0.561 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -5.322 5.014 -0.688 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -6.908 4.229 1.094 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -5.855 4.928 2.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -7.659 6.418 1.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -6.175 7.106 1.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -7.195 6.428 0.115 1.00 0.00 H new ATOM 635 N GLY A 57 -7.236 -0.184 -0.186 1.00 0.00 N ATOM 636 CA GLY A 57 -8.062 -1.087 -0.959 1.00 0.00 C ATOM 637 C GLY A 57 -7.303 -2.290 -1.472 1.00 0.00 C ATOM 638 O GLY A 57 -7.862 -3.122 -2.185 1.00 0.00 O ATOM 0 H GLY A 57 -6.618 -0.633 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -8.895 -1.426 -0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.489 -0.547 -1.804 1.00 0.00 H new ATOM 642 N LEU A 58 -6.035 -2.390 -1.117 1.00 0.00 N ATOM 643 CA LEU A 58 -5.230 -3.520 -1.540 1.00 0.00 C ATOM 644 C LEU A 58 -5.271 -4.619 -0.498 1.00 0.00 C ATOM 645 O LEU A 58 -5.007 -4.382 0.680 1.00 0.00 O ATOM 646 CB LEU A 58 -3.779 -3.105 -1.786 1.00 0.00 C ATOM 647 CG LEU A 58 -3.558 -2.210 -3.002 1.00 0.00 C ATOM 648 CD1 LEU A 58 -3.745 -0.742 -2.645 1.00 0.00 C ATOM 649 CD2 LEU A 58 -2.179 -2.460 -3.588 1.00 0.00 C ATOM 0 H LEU A 58 -5.543 -1.707 -0.541 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.649 -3.891 -2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.411 -2.586 -0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.175 -4.005 -1.902 1.00 0.00 H new ATOM 0 HG LEU A 58 -4.305 -2.459 -3.756 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.581 -0.128 -3.531 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -4.758 -0.584 -2.276 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.029 -0.462 -1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.030 -1.817 -4.455 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -1.419 -2.239 -2.838 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.096 -3.504 -3.892 1.00 0.00 H new ATOM 661 N THR A 59 -5.619 -5.822 -0.929 1.00 0.00 N ATOM 662 CA THR A 59 -5.588 -6.967 -0.047 1.00 0.00 C ATOM 663 C THR A 59 -4.148 -7.339 0.270 1.00 0.00 C ATOM 664 O THR A 59 -3.212 -6.769 -0.297 1.00 0.00 O ATOM 665 CB THR A 59 -6.314 -8.184 -0.652 1.00 0.00 C ATOM 666 OG1 THR A 59 -6.054 -8.255 -2.057 1.00 0.00 O ATOM 667 CG2 THR A 59 -7.813 -8.115 -0.411 1.00 0.00 C ATOM 0 H THR A 59 -5.924 -6.025 -1.881 1.00 0.00 H new ATOM 0 HA THR A 59 -6.111 -6.688 0.868 1.00 0.00 H new ATOM 0 HB THR A 59 -5.934 -9.080 -0.161 1.00 0.00 H new ATOM 0 HG1 THR A 59 -6.649 -8.918 -2.467 1.00 0.00 H new ATOM 0 HG21 THR A 59 -8.293 -8.989 -0.851 1.00 0.00 H new ATOM 0 HG22 THR A 59 -8.009 -8.095 0.661 1.00 0.00 H new ATOM 0 HG23 THR A 59 -8.214 -7.211 -0.870 1.00 0.00 H new ATOM 675 N ASP A 60 -3.974 -8.285 1.167 1.00 0.00 N ATOM 676 CA ASP A 60 -2.646 -8.708 1.592 1.00 0.00 C ATOM 677 C ASP A 60 -1.817 -9.150 0.387 1.00 0.00 C ATOM 678 O ASP A 60 -0.663 -8.748 0.222 1.00 0.00 O ATOM 679 CB ASP A 60 -2.786 -9.836 2.612 1.00 0.00 C ATOM 680 CG ASP A 60 -3.900 -9.545 3.599 1.00 0.00 C ATOM 681 OD1 ASP A 60 -5.029 -10.031 3.374 1.00 0.00 O ATOM 682 OD2 ASP A 60 -3.669 -8.782 4.560 1.00 0.00 O ATOM 0 H ASP A 60 -4.739 -8.783 1.623 1.00 0.00 H new ATOM 0 HA ASP A 60 -2.124 -7.873 2.059 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.989 -10.774 2.096 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.846 -9.965 3.148 1.00 0.00 H new ATOM 687 N GLU A 61 -2.444 -9.936 -0.475 1.00 0.00 N ATOM 688 CA GLU A 61 -1.820 -10.397 -1.709 1.00 0.00 C ATOM 689 C GLU A 61 -1.341 -9.214 -2.560 1.00 0.00 C ATOM 690 O GLU A 61 -0.235 -9.227 -3.094 1.00 0.00 O ATOM 691 CB GLU A 61 -2.832 -11.237 -2.495 1.00 0.00 C ATOM 692 CG GLU A 61 -4.068 -10.448 -2.902 1.00 0.00 C ATOM 693 CD GLU A 61 -5.261 -11.319 -3.216 1.00 0.00 C ATOM 694 OE1 GLU A 61 -6.339 -11.070 -2.635 1.00 0.00 O ATOM 695 OE2 GLU A 61 -5.131 -12.263 -4.021 1.00 0.00 O ATOM 0 H GLU A 61 -3.398 -10.272 -0.341 1.00 0.00 H new ATOM 0 HA GLU A 61 -0.948 -11.002 -1.461 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -2.350 -11.634 -3.388 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -3.136 -12.091 -1.890 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -4.331 -9.760 -2.098 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -3.831 -9.841 -3.776 1.00 0.00 H new ATOM 702 N GLU A 62 -2.175 -8.181 -2.641 1.00 0.00 N ATOM 703 CA GLU A 62 -1.915 -7.034 -3.500 1.00 0.00 C ATOM 704 C GLU A 62 -0.793 -6.170 -2.948 1.00 0.00 C ATOM 705 O GLU A 62 -0.026 -5.576 -3.708 1.00 0.00 O ATOM 706 CB GLU A 62 -3.181 -6.189 -3.660 1.00 0.00 C ATOM 707 CG GLU A 62 -4.316 -6.905 -4.370 1.00 0.00 C ATOM 708 CD GLU A 62 -4.009 -7.192 -5.824 1.00 0.00 C ATOM 709 OE1 GLU A 62 -3.289 -8.175 -6.103 1.00 0.00 O ATOM 710 OE2 GLU A 62 -4.495 -6.443 -6.695 1.00 0.00 O ATOM 0 H GLU A 62 -3.046 -8.117 -2.115 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.608 -7.416 -4.474 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.523 -5.876 -2.674 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.933 -5.283 -4.214 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -4.526 -7.843 -3.856 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.219 -6.297 -4.307 1.00 0.00 H new ATOM 717 N ILE A 63 -0.689 -6.090 -1.628 1.00 0.00 N ATOM 718 CA ILE A 63 0.317 -5.235 -1.031 1.00 0.00 C ATOM 719 C ILE A 63 1.715 -5.798 -1.265 1.00 0.00 C ATOM 720 O ILE A 63 2.656 -5.036 -1.502 1.00 0.00 O ATOM 721 CB ILE A 63 0.076 -4.957 0.471 1.00 0.00 C ATOM 722 CG1 ILE A 63 1.018 -3.850 0.934 1.00 0.00 C ATOM 723 CG2 ILE A 63 0.269 -6.208 1.319 1.00 0.00 C ATOM 724 CD1 ILE A 63 0.775 -3.393 2.349 1.00 0.00 C ATOM 0 H ILE A 63 -1.277 -6.596 -0.966 1.00 0.00 H new ATOM 0 HA ILE A 63 0.235 -4.271 -1.533 1.00 0.00 H new ATOM 0 HB ILE A 63 -0.959 -4.640 0.599 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.046 -4.202 0.848 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.916 -2.996 0.264 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.090 -5.968 2.367 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -0.433 -6.977 0.998 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.288 -6.575 1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.484 -2.605 2.604 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.241 -3.009 2.438 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.906 -4.234 3.030 1.00 0.00 H new ATOM 736 N ASP A 64 1.865 -7.125 -1.240 1.00 0.00 N ATOM 737 CA ASP A 64 3.158 -7.698 -1.590 1.00 0.00 C ATOM 738 C ASP A 64 3.342 -7.639 -3.092 1.00 0.00 C ATOM 739 O ASP A 64 4.456 -7.587 -3.563 1.00 0.00 O ATOM 740 CB ASP A 64 3.365 -9.151 -1.157 1.00 0.00 C ATOM 741 CG ASP A 64 2.556 -9.584 0.046 1.00 0.00 C ATOM 742 OD1 ASP A 64 1.731 -10.514 -0.092 1.00 0.00 O ATOM 743 OD2 ASP A 64 2.767 -9.027 1.141 1.00 0.00 O ATOM 0 H ASP A 64 1.138 -7.796 -0.991 1.00 0.00 H new ATOM 0 HA ASP A 64 3.889 -7.099 -1.047 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.118 -9.802 -1.995 1.00 0.00 H new ATOM 0 HB3 ASP A 64 4.422 -9.301 -0.938 1.00 0.00 H new ATOM 748 N MET A 65 2.246 -7.669 -3.844 1.00 0.00 N ATOM 749 CA MET A 65 2.326 -7.521 -5.296 1.00 0.00 C ATOM 750 C MET A 65 2.962 -6.186 -5.655 1.00 0.00 C ATOM 751 O MET A 65 3.931 -6.133 -6.409 1.00 0.00 O ATOM 752 CB MET A 65 0.942 -7.627 -5.952 1.00 0.00 C ATOM 753 CG MET A 65 0.403 -9.048 -6.091 1.00 0.00 C ATOM 754 SD MET A 65 1.409 -10.092 -7.173 1.00 0.00 S ATOM 755 CE MET A 65 2.668 -10.669 -6.034 1.00 0.00 C ATOM 0 H MET A 65 1.302 -7.793 -3.479 1.00 0.00 H new ATOM 0 HA MET A 65 2.945 -8.334 -5.676 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.233 -7.041 -5.367 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.990 -7.174 -6.942 1.00 0.00 H new ATOM 0 HG2 MET A 65 0.348 -9.507 -5.104 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.614 -9.007 -6.480 1.00 0.00 H new ATOM 0 HE1 MET A 65 3.631 -10.237 -6.306 1.00 0.00 H new ATOM 0 HE2 MET A 65 2.408 -10.366 -5.020 1.00 0.00 H new ATOM 0 HE3 MET A 65 2.732 -11.756 -6.082 1.00 0.00 H new ATOM 765 N ALA A 66 2.429 -5.113 -5.083 1.00 0.00 N ATOM 766 CA ALA A 66 2.933 -3.774 -5.343 1.00 0.00 C ATOM 767 C ALA A 66 4.379 -3.630 -4.871 1.00 0.00 C ATOM 768 O ALA A 66 5.217 -3.056 -5.569 1.00 0.00 O ATOM 769 CB ALA A 66 2.037 -2.738 -4.673 1.00 0.00 C ATOM 0 H ALA A 66 1.644 -5.147 -4.433 1.00 0.00 H new ATOM 0 HA ALA A 66 2.919 -3.603 -6.419 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.423 -1.739 -4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 66 1.025 -2.822 -5.069 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.022 -2.912 -3.597 1.00 0.00 H new ATOM 775 N PHE A 67 4.674 -4.174 -3.695 1.00 0.00 N ATOM 776 CA PHE A 67 6.022 -4.101 -3.138 1.00 0.00 C ATOM 777 C PHE A 67 6.991 -5.025 -3.868 1.00 0.00 C ATOM 778 O PHE A 67 8.187 -4.746 -3.940 1.00 0.00 O ATOM 779 CB PHE A 67 6.014 -4.397 -1.635 1.00 0.00 C ATOM 780 CG PHE A 67 5.681 -3.180 -0.817 1.00 0.00 C ATOM 781 CD1 PHE A 67 6.318 -1.983 -1.097 1.00 0.00 C ATOM 782 CD2 PHE A 67 4.747 -3.217 0.214 1.00 0.00 C ATOM 783 CE1 PHE A 67 6.042 -0.846 -0.377 1.00 0.00 C ATOM 784 CE2 PHE A 67 4.467 -2.071 0.940 1.00 0.00 C ATOM 785 CZ PHE A 67 5.119 -0.886 0.640 1.00 0.00 C ATOM 0 H PHE A 67 4.001 -4.669 -3.110 1.00 0.00 H new ATOM 0 HA PHE A 67 6.374 -3.080 -3.284 1.00 0.00 H new ATOM 0 HB2 PHE A 67 5.288 -5.183 -1.425 1.00 0.00 H new ATOM 0 HB3 PHE A 67 6.991 -4.777 -1.336 1.00 0.00 H new ATOM 0 HD1 PHE A 67 7.044 -1.942 -1.895 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.239 -4.141 0.449 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.550 0.078 -0.610 1.00 0.00 H new ATOM 0 HE2 PHE A 67 3.741 -2.101 1.739 1.00 0.00 H new ATOM 0 HZ PHE A 67 4.901 0.008 1.206 1.00 0.00 H new ATOM 795 N GLN A 68 6.477 -6.118 -4.412 1.00 0.00 N ATOM 796 CA GLN A 68 7.297 -7.055 -5.161 1.00 0.00 C ATOM 797 C GLN A 68 7.698 -6.438 -6.495 1.00 0.00 C ATOM 798 O GLN A 68 8.832 -6.581 -6.948 1.00 0.00 O ATOM 799 CB GLN A 68 6.553 -8.370 -5.404 1.00 0.00 C ATOM 800 CG GLN A 68 7.434 -9.479 -5.963 1.00 0.00 C ATOM 801 CD GLN A 68 6.704 -10.802 -6.051 1.00 0.00 C ATOM 802 OE1 GLN A 68 5.797 -11.077 -5.266 1.00 0.00 O ATOM 803 NE2 GLN A 68 7.097 -11.637 -6.998 1.00 0.00 N ATOM 0 H GLN A 68 5.493 -6.377 -4.348 1.00 0.00 H new ATOM 0 HA GLN A 68 8.189 -7.271 -4.573 1.00 0.00 H new ATOM 0 HB2 GLN A 68 6.113 -8.707 -4.465 1.00 0.00 H new ATOM 0 HB3 GLN A 68 5.730 -8.189 -6.095 1.00 0.00 H new ATOM 0 HG2 GLN A 68 7.787 -9.195 -6.954 1.00 0.00 H new ATOM 0 HG3 GLN A 68 8.315 -9.594 -5.331 1.00 0.00 H new ATOM 0 HE21 GLN A 68 7.853 -11.372 -7.630 1.00 0.00 H new ATOM 0 HE22 GLN A 68 6.644 -12.546 -7.097 1.00 0.00 H new ATOM 812 N GLN A 69 6.748 -5.742 -7.117 1.00 0.00 N ATOM 813 CA GLN A 69 6.987 -5.087 -8.398 1.00 0.00 C ATOM 814 C GLN A 69 7.927 -3.900 -8.240 1.00 0.00 C ATOM 815 O GLN A 69 8.793 -3.670 -9.082 1.00 0.00 O ATOM 816 CB GLN A 69 5.669 -4.622 -9.023 1.00 0.00 C ATOM 817 CG GLN A 69 4.723 -5.758 -9.376 1.00 0.00 C ATOM 818 CD GLN A 69 5.363 -6.789 -10.282 1.00 0.00 C ATOM 819 OE1 GLN A 69 5.932 -7.778 -9.817 1.00 0.00 O ATOM 820 NE2 GLN A 69 5.284 -6.558 -11.580 1.00 0.00 N ATOM 0 H GLN A 69 5.804 -5.618 -6.752 1.00 0.00 H new ATOM 0 HA GLN A 69 7.456 -5.817 -9.058 1.00 0.00 H new ATOM 0 HB2 GLN A 69 5.168 -3.946 -8.330 1.00 0.00 H new ATOM 0 HB3 GLN A 69 5.887 -4.050 -9.925 1.00 0.00 H new ATOM 0 HG2 GLN A 69 4.387 -6.244 -8.460 1.00 0.00 H new ATOM 0 HG3 GLN A 69 3.838 -5.350 -9.864 1.00 0.00 H new ATOM 0 HE21 GLN A 69 4.803 -5.726 -11.922 1.00 0.00 H new ATOM 0 HE22 GLN A 69 5.704 -7.212 -12.241 1.00 0.00 H new ATOM 829 N SER A 70 7.750 -3.147 -7.164 1.00 0.00 N ATOM 830 CA SER A 70 8.596 -1.992 -6.905 1.00 0.00 C ATOM 831 C SER A 70 9.949 -2.424 -6.343 1.00 0.00 C ATOM 832 O SER A 70 10.941 -1.702 -6.451 1.00 0.00 O ATOM 833 CB SER A 70 7.895 -1.022 -5.951 1.00 0.00 C ATOM 834 OG SER A 70 7.436 -1.689 -4.789 1.00 0.00 O ATOM 0 H SER A 70 7.032 -3.314 -6.459 1.00 0.00 H new ATOM 0 HA SER A 70 8.774 -1.478 -7.849 1.00 0.00 H new ATOM 0 HB2 SER A 70 8.583 -0.225 -5.668 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.054 -0.552 -6.460 1.00 0.00 H new ATOM 0 HG SER A 70 6.572 -2.112 -4.974 1.00 0.00 H new ATOM 840 N GLY A 71 9.974 -3.601 -5.728 1.00 0.00 N ATOM 841 CA GLY A 71 11.217 -4.171 -5.256 1.00 0.00 C ATOM 842 C GLY A 71 11.759 -3.479 -4.024 1.00 0.00 C ATOM 843 O GLY A 71 12.760 -2.765 -4.100 1.00 0.00 O ATOM 0 H GLY A 71 9.148 -4.172 -5.548 1.00 0.00 H new ATOM 0 HA2 GLY A 71 11.064 -5.227 -5.034 1.00 0.00 H new ATOM 0 HA3 GLY A 71 11.960 -4.117 -6.052 1.00 0.00 H new ATOM 847 N THR A 72 11.090 -3.666 -2.895 1.00 0.00 N ATOM 848 CA THR A 72 11.582 -3.141 -1.631 1.00 0.00 C ATOM 849 C THR A 72 12.516 -4.147 -0.971 1.00 0.00 C ATOM 850 O THR A 72 13.666 -3.824 -0.663 1.00 0.00 O ATOM 851 CB THR A 72 10.425 -2.796 -0.674 1.00 0.00 C ATOM 852 OG1 THR A 72 9.472 -3.868 -0.644 1.00 0.00 O ATOM 853 CG2 THR A 72 9.738 -1.508 -1.100 1.00 0.00 C ATOM 0 H THR A 72 10.209 -4.175 -2.829 1.00 0.00 H new ATOM 0 HA THR A 72 12.130 -2.223 -1.844 1.00 0.00 H new ATOM 0 HB THR A 72 10.839 -2.655 0.324 1.00 0.00 H new ATOM 0 HG1 THR A 72 8.742 -3.639 -0.032 1.00 0.00 H new ATOM 0 HG21 THR A 72 8.924 -1.284 -0.410 1.00 0.00 H new ATOM 0 HG22 THR A 72 10.459 -0.690 -1.089 1.00 0.00 H new ATOM 0 HG23 THR A 72 9.338 -1.625 -2.107 1.00 0.00 H new ATOM 954 N LYS B 104 -1.059 14.476 3.745 1.00 0.00 N ATOM 955 CA LYS B 104 -1.665 14.719 2.443 1.00 0.00 C ATOM 956 C LYS B 104 -0.905 13.968 1.354 1.00 0.00 C ATOM 957 O LYS B 104 -1.473 13.605 0.326 1.00 0.00 O ATOM 958 CB LYS B 104 -1.677 16.216 2.129 1.00 0.00 C ATOM 959 CG LYS B 104 -2.391 16.566 0.833 1.00 0.00 C ATOM 960 CD LYS B 104 -2.124 18.003 0.425 1.00 0.00 C ATOM 961 CE LYS B 104 -2.854 18.363 -0.859 1.00 0.00 C ATOM 962 NZ LYS B 104 -2.419 19.681 -1.389 1.00 0.00 N ATOM 0 HA LYS B 104 -2.693 14.357 2.472 1.00 0.00 H new ATOM 0 HB2 LYS B 104 -2.157 16.746 2.952 1.00 0.00 H new ATOM 0 HB3 LYS B 104 -0.649 16.575 2.075 1.00 0.00 H new ATOM 0 HG2 LYS B 104 -2.061 15.894 0.041 1.00 0.00 H new ATOM 0 HG3 LYS B 104 -3.464 16.414 0.954 1.00 0.00 H new ATOM 0 HD2 LYS B 104 -2.439 18.674 1.224 1.00 0.00 H new ATOM 0 HD3 LYS B 104 -1.053 18.151 0.289 1.00 0.00 H new ATOM 0 HE2 LYS B 104 -2.673 17.592 -1.608 1.00 0.00 H new ATOM 0 HE3 LYS B 104 -3.928 18.382 -0.674 1.00 0.00 H new ATOM 0 HZ1 LYS B 104 -2.939 19.892 -2.265 1.00 0.00 H new ATOM 0 HZ2 LYS B 104 -2.614 20.420 -0.684 1.00 0.00 H new ATOM 0 HZ3 LYS B 104 -1.399 19.655 -1.590 1.00 0.00 H new ATOM 976 N PHE B 105 0.381 13.731 1.595 1.00 0.00 N ATOM 977 CA PHE B 105 1.222 12.996 0.654 1.00 0.00 C ATOM 978 C PHE B 105 0.707 11.570 0.477 1.00 0.00 C ATOM 979 O PHE B 105 0.798 11.004 -0.609 1.00 0.00 O ATOM 980 CB PHE B 105 2.677 12.995 1.142 1.00 0.00 C ATOM 981 CG PHE B 105 3.661 12.442 0.151 1.00 0.00 C ATOM 982 CD1 PHE B 105 4.074 13.204 -0.930 1.00 0.00 C ATOM 983 CD2 PHE B 105 4.185 11.169 0.308 1.00 0.00 C ATOM 984 CE1 PHE B 105 4.986 12.705 -1.839 1.00 0.00 C ATOM 985 CE2 PHE B 105 5.095 10.665 -0.598 1.00 0.00 C ATOM 986 CZ PHE B 105 5.498 11.433 -1.673 1.00 0.00 C ATOM 0 H PHE B 105 0.866 14.039 2.438 1.00 0.00 H new ATOM 0 HA PHE B 105 1.182 13.491 -0.316 1.00 0.00 H new ATOM 0 HB2 PHE B 105 2.965 14.016 1.391 1.00 0.00 H new ATOM 0 HB3 PHE B 105 2.739 12.413 2.062 1.00 0.00 H new ATOM 0 HD1 PHE B 105 3.678 14.200 -1.063 1.00 0.00 H new ATOM 0 HD2 PHE B 105 3.878 10.565 1.149 1.00 0.00 H new ATOM 0 HE1 PHE B 105 5.298 13.308 -2.678 1.00 0.00 H new ATOM 0 HE2 PHE B 105 5.493 9.669 -0.467 1.00 0.00 H new ATOM 0 HZ PHE B 105 6.212 11.040 -2.382 1.00 0.00 H new ATOM 996 N PHE B 106 0.133 11.006 1.538 1.00 0.00 N ATOM 997 CA PHE B 106 -0.433 9.663 1.471 1.00 0.00 C ATOM 998 C PHE B 106 -1.781 9.696 0.757 1.00 0.00 C ATOM 999 O PHE B 106 -2.207 8.718 0.146 1.00 0.00 O ATOM 1000 CB PHE B 106 -0.625 9.073 2.874 1.00 0.00 C ATOM 1001 CG PHE B 106 0.640 8.893 3.668 1.00 0.00 C ATOM 1002 CD1 PHE B 106 0.836 9.603 4.840 1.00 0.00 C ATOM 1003 CD2 PHE B 106 1.623 8.011 3.253 1.00 0.00 C ATOM 1004 CE1 PHE B 106 1.988 9.435 5.585 1.00 0.00 C ATOM 1005 CE2 PHE B 106 2.778 7.840 3.991 1.00 0.00 C ATOM 1006 CZ PHE B 106 2.961 8.553 5.160 1.00 0.00 C ATOM 0 H PHE B 106 0.048 11.456 2.449 1.00 0.00 H new ATOM 0 HA PHE B 106 0.265 9.036 0.917 1.00 0.00 H new ATOM 0 HB2 PHE B 106 -1.299 9.721 3.435 1.00 0.00 H new ATOM 0 HB3 PHE B 106 -1.118 8.105 2.780 1.00 0.00 H new ATOM 0 HD1 PHE B 106 0.080 10.297 5.176 1.00 0.00 H new ATOM 0 HD2 PHE B 106 1.485 7.450 2.341 1.00 0.00 H new ATOM 0 HE1 PHE B 106 2.127 9.993 6.499 1.00 0.00 H new ATOM 0 HE2 PHE B 106 3.537 7.150 3.654 1.00 0.00 H new ATOM 0 HZ PHE B 106 3.863 8.421 5.740 1.00 0.00 H new ATOM 1016 N GLN B 107 -2.438 10.843 0.827 1.00 0.00 N ATOM 1017 CA GLN B 107 -3.799 10.983 0.339 1.00 0.00 C ATOM 1018 C GLN B 107 -3.836 11.436 -1.118 1.00 0.00 C ATOM 1019 O GLN B 107 -4.327 10.719 -1.987 1.00 0.00 O ATOM 1020 CB GLN B 107 -4.553 11.972 1.225 1.00 0.00 C ATOM 1021 CG GLN B 107 -4.669 11.513 2.670 1.00 0.00 C ATOM 1022 CD GLN B 107 -5.239 12.582 3.581 1.00 0.00 C ATOM 1023 OE1 GLN B 107 -5.052 13.775 3.345 1.00 0.00 O ATOM 1024 NE2 GLN B 107 -5.936 12.160 4.626 1.00 0.00 N ATOM 0 H GLN B 107 -2.045 11.698 1.221 1.00 0.00 H new ATOM 0 HA GLN B 107 -4.281 10.007 0.383 1.00 0.00 H new ATOM 0 HB2 GLN B 107 -4.045 12.936 1.196 1.00 0.00 H new ATOM 0 HB3 GLN B 107 -5.552 12.126 0.818 1.00 0.00 H new ATOM 0 HG2 GLN B 107 -5.303 10.627 2.716 1.00 0.00 H new ATOM 0 HG3 GLN B 107 -3.684 11.219 3.033 1.00 0.00 H new ATOM 0 HE21 GLN B 107 -6.066 11.160 4.783 1.00 0.00 H new ATOM 0 HE22 GLN B 107 -6.343 12.835 5.274 1.00 0.00 H new ATOM 1033 N GLU B 108 -3.289 12.618 -1.376 1.00 0.00 N ATOM 1034 CA GLU B 108 -3.329 13.230 -2.703 1.00 0.00 C ATOM 1035 C GLU B 108 -2.639 12.356 -3.746 1.00 0.00 C ATOM 1036 O GLU B 108 -3.168 12.132 -4.837 1.00 0.00 O ATOM 1037 CB GLU B 108 -2.655 14.604 -2.656 1.00 0.00 C ATOM 1038 CG GLU B 108 -2.592 15.312 -4.001 1.00 0.00 C ATOM 1039 CD GLU B 108 -3.946 15.788 -4.479 1.00 0.00 C ATOM 1040 OE1 GLU B 108 -4.202 17.008 -4.404 1.00 0.00 O ATOM 1041 OE2 GLU B 108 -4.753 14.951 -4.934 1.00 0.00 O ATOM 0 H GLU B 108 -2.806 13.180 -0.675 1.00 0.00 H new ATOM 0 HA GLU B 108 -4.374 13.337 -2.993 1.00 0.00 H new ATOM 0 HB2 GLU B 108 -3.193 15.236 -1.950 1.00 0.00 H new ATOM 0 HB3 GLU B 108 -1.642 14.487 -2.272 1.00 0.00 H new ATOM 0 HG2 GLU B 108 -1.918 16.165 -3.926 1.00 0.00 H new ATOM 0 HG3 GLU B 108 -2.168 14.635 -4.743 1.00 0.00 H new ATOM 1048 N LEU B 109 -1.464 11.856 -3.399 1.00 0.00 N ATOM 1049 CA LEU B 109 -0.647 11.113 -4.345 1.00 0.00 C ATOM 1050 C LEU B 109 -1.287 9.774 -4.708 1.00 0.00 C ATOM 1051 O LEU B 109 -1.126 9.289 -5.826 1.00 0.00 O ATOM 1052 CB LEU B 109 0.754 10.890 -3.771 1.00 0.00 C ATOM 1053 CG LEU B 109 1.775 10.297 -4.745 1.00 0.00 C ATOM 1054 CD1 LEU B 109 2.009 11.237 -5.916 1.00 0.00 C ATOM 1055 CD2 LEU B 109 3.083 10.007 -4.030 1.00 0.00 C ATOM 0 H LEU B 109 -1.055 11.951 -2.470 1.00 0.00 H new ATOM 0 HA LEU B 109 -0.571 11.705 -5.257 1.00 0.00 H new ATOM 0 HB2 LEU B 109 1.135 11.844 -3.407 1.00 0.00 H new ATOM 0 HB3 LEU B 109 0.674 10.229 -2.908 1.00 0.00 H new ATOM 0 HG LEU B 109 1.375 9.360 -5.132 1.00 0.00 H new ATOM 0 HD11 LEU B 109 2.738 10.796 -6.596 1.00 0.00 H new ATOM 0 HD12 LEU B 109 1.070 11.399 -6.446 1.00 0.00 H new ATOM 0 HD13 LEU B 109 2.387 12.191 -5.547 1.00 0.00 H new ATOM 0 HD21 LEU B 109 3.798 9.586 -4.736 1.00 0.00 H new ATOM 0 HD22 LEU B 109 3.484 10.932 -3.616 1.00 0.00 H new ATOM 0 HD23 LEU B 109 2.907 9.295 -3.224 1.00 0.00 H new ATOM 1067 N PHE B 110 -2.027 9.187 -3.775 1.00 0.00 N ATOM 1068 CA PHE B 110 -2.629 7.882 -4.014 1.00 0.00 C ATOM 1069 C PHE B 110 -4.044 8.031 -4.573 1.00 0.00 C ATOM 1070 O PHE B 110 -4.610 7.082 -5.116 1.00 0.00 O ATOM 1071 CB PHE B 110 -2.655 7.046 -2.732 1.00 0.00 C ATOM 1072 CG PHE B 110 -2.663 5.573 -3.002 1.00 0.00 C ATOM 1073 CD1 PHE B 110 -3.852 4.876 -3.145 1.00 0.00 C ATOM 1074 CD2 PHE B 110 -1.471 4.886 -3.126 1.00 0.00 C ATOM 1075 CE1 PHE B 110 -3.847 3.521 -3.413 1.00 0.00 C ATOM 1076 CE2 PHE B 110 -1.460 3.535 -3.389 1.00 0.00 C ATOM 1077 CZ PHE B 110 -2.647 2.850 -3.532 1.00 0.00 C ATOM 0 H PHE B 110 -2.223 9.588 -2.858 1.00 0.00 H new ATOM 0 HA PHE B 110 -2.015 7.364 -4.751 1.00 0.00 H new ATOM 0 HB2 PHE B 110 -1.786 7.295 -2.123 1.00 0.00 H new ATOM 0 HB3 PHE B 110 -3.538 7.309 -2.149 1.00 0.00 H new ATOM 0 HD1 PHE B 110 -4.792 5.398 -3.046 1.00 0.00 H new ATOM 0 HD2 PHE B 110 -0.536 5.415 -3.015 1.00 0.00 H new ATOM 0 HE1 PHE B 110 -4.779 2.988 -3.529 1.00 0.00 H new ATOM 0 HE2 PHE B 110 -0.520 3.011 -3.483 1.00 0.00 H new ATOM 0 HZ PHE B 110 -2.638 1.790 -3.737 1.00 0.00 H new ATOM 1087 N ASP B 111 -4.612 9.225 -4.431 1.00 0.00 N ATOM 1088 CA ASP B 111 -5.933 9.515 -4.986 1.00 0.00 C ATOM 1089 C ASP B 111 -5.921 9.313 -6.496 1.00 0.00 C ATOM 1090 O ASP B 111 -6.837 8.717 -7.069 1.00 0.00 O ATOM 1091 CB ASP B 111 -6.352 10.952 -4.656 1.00 0.00 C ATOM 1092 CG ASP B 111 -7.650 11.349 -5.331 1.00 0.00 C ATOM 1093 OD1 ASP B 111 -7.600 11.862 -6.472 1.00 0.00 O ATOM 1094 OD2 ASP B 111 -8.724 11.153 -4.726 1.00 0.00 O ATOM 0 H ASP B 111 -4.181 10.007 -3.938 1.00 0.00 H new ATOM 0 HA ASP B 111 -6.653 8.830 -4.539 1.00 0.00 H new ATOM 0 HB2 ASP B 111 -6.461 11.056 -3.576 1.00 0.00 H new ATOM 0 HB3 ASP B 111 -5.562 11.637 -4.964 1.00 0.00 H new ATOM 1099 N SER B 112 -4.866 9.809 -7.123 1.00 0.00 N ATOM 1100 CA SER B 112 -4.673 9.661 -8.555 1.00 0.00 C ATOM 1101 C SER B 112 -3.191 9.480 -8.853 1.00 0.00 C ATOM 1102 O SER B 112 -2.440 10.477 -8.769 1.00 0.00 O ATOM 1103 CB SER B 112 -5.218 10.884 -9.301 1.00 0.00 C ATOM 1104 OG SER B 112 -6.591 11.104 -9.001 1.00 0.00 O ATOM 1105 OXT SER B 112 -2.778 8.339 -9.149 1.00 0.00 O ATOM 0 H SER B 112 -4.121 10.324 -6.654 1.00 0.00 H new ATOM 0 HA SER B 112 -5.219 8.782 -8.897 1.00 0.00 H new ATOM 0 HB2 SER B 112 -4.638 11.766 -9.029 1.00 0.00 H new ATOM 0 HB3 SER B 112 -5.097 10.741 -10.375 1.00 0.00 H new ATOM 0 HG SER B 112 -6.682 11.371 -8.062 1.00 0.00 H new