USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLN : amide:sc= -0.0806 X(o=-0.081,f=-0.54) USER MOD Single : A 1 GLN N :NH3+ 180:sc= -0.11 (180deg=-0.11) USER MOD Single : A 3 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.115) USER MOD Single : A 10 LYS NZ :NH3+ -117:sc= -0.316 (180deg=-1.04) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 23 TYR OH : rot -77:sc= 0.0716 USER MOD Single : A 26 CYS SG : rot 71:sc= -3.65 USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.111) USER MOD Single : A 29 ASN : amide:sc= -0.0408 X(o=-0.041,f=0.079) USER MOD Single : A 31 ASN : amide:sc= -0.169 K(o=-0.17,f=-1.7!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0534 X(o=-0.053,f=0) USER MOD Single : A 41 ASN : amide:sc= -0.281 X(o=-0.28,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 29.895 -4.889 -12.131 1.00 0.00 N ATOM 2 CA GLN A 1 30.440 -5.864 -11.193 1.00 0.00 C ATOM 3 C GLN A 1 30.144 -5.433 -9.745 1.00 0.00 C ATOM 4 O GLN A 1 29.113 -5.781 -9.189 1.00 0.00 O ATOM 5 CB GLN A 1 31.942 -6.147 -11.426 1.00 0.00 C ATOM 6 CG GLN A 1 32.186 -7.153 -12.571 1.00 0.00 C ATOM 7 CD GLN A 1 33.174 -8.274 -12.185 1.00 0.00 C ATOM 8 OE1 GLN A 1 33.190 -8.766 -11.065 1.00 0.00 O ATOM 9 NE2 GLN A 1 33.975 -8.655 -13.200 1.00 0.00 N ATOM 0 H1 GLN A 1 30.101 -5.191 -13.105 1.00 0.00 H new ATOM 0 H2 GLN A 1 28.866 -4.820 -12.001 1.00 0.00 H new ATOM 0 H3 GLN A 1 30.329 -3.960 -11.957 1.00 0.00 H new ATOM 0 HA GLN A 1 29.937 -6.814 -11.375 1.00 0.00 H new ATOM 0 HB2 GLN A 1 32.453 -5.212 -11.654 1.00 0.00 H new ATOM 0 HB3 GLN A 1 32.382 -6.535 -10.507 1.00 0.00 H new ATOM 0 HG2 GLN A 1 31.236 -7.599 -12.865 1.00 0.00 H new ATOM 0 HG3 GLN A 1 32.571 -6.620 -13.440 1.00 0.00 H new ATOM 0 HE21 GLN A 1 33.902 -8.195 -14.108 1.00 0.00 H new ATOM 0 HE22 GLN A 1 34.654 -9.403 -13.060 1.00 0.00 H new ATOM 20 N GLU A 2 31.108 -4.671 -9.183 1.00 0.00 N ATOM 21 CA GLU A 2 31.041 -4.195 -7.803 1.00 0.00 C ATOM 22 C GLU A 2 31.152 -2.664 -7.741 1.00 0.00 C ATOM 23 O GLU A 2 31.339 -2.097 -6.675 1.00 0.00 O ATOM 24 CB GLU A 2 32.188 -4.846 -7.023 1.00 0.00 C ATOM 25 CG GLU A 2 33.555 -4.238 -7.401 1.00 0.00 C ATOM 26 CD GLU A 2 34.656 -5.284 -7.406 1.00 0.00 C ATOM 27 OE1 GLU A 2 34.794 -5.966 -8.416 1.00 0.00 O ATOM 28 OE2 GLU A 2 35.365 -5.394 -6.406 1.00 0.00 O ATOM 0 H GLU A 2 31.948 -4.375 -9.680 1.00 0.00 H new ATOM 0 HA GLU A 2 30.081 -4.468 -7.365 1.00 0.00 H new ATOM 0 HB2 GLU A 2 32.018 -4.721 -5.954 1.00 0.00 H new ATOM 0 HB3 GLU A 2 32.200 -5.918 -7.221 1.00 0.00 H new ATOM 0 HG2 GLU A 2 33.488 -3.777 -8.386 1.00 0.00 H new ATOM 0 HG3 GLU A 2 33.809 -3.447 -6.695 1.00 0.00 H new ATOM 35 N LYS A 3 31.032 -2.048 -8.940 1.00 0.00 N ATOM 36 CA LYS A 3 31.101 -0.599 -9.106 1.00 0.00 C ATOM 37 C LYS A 3 30.006 0.143 -8.316 1.00 0.00 C ATOM 38 O LYS A 3 30.128 1.324 -8.024 1.00 0.00 O ATOM 39 CB LYS A 3 31.074 -0.252 -10.589 1.00 0.00 C ATOM 40 CG LYS A 3 29.835 -0.772 -11.326 1.00 0.00 C ATOM 41 CD LYS A 3 30.170 -1.039 -12.795 1.00 0.00 C ATOM 42 CE LYS A 3 28.936 -1.191 -13.689 1.00 0.00 C ATOM 43 NZ LYS A 3 28.771 -2.546 -14.198 1.00 0.00 N ATOM 0 H LYS A 3 30.885 -2.553 -9.814 1.00 0.00 H new ATOM 0 HA LYS A 3 32.045 -0.255 -8.684 1.00 0.00 H new ATOM 0 HB2 LYS A 3 31.122 0.831 -10.700 1.00 0.00 H new ATOM 0 HB3 LYS A 3 31.966 -0.661 -11.064 1.00 0.00 H new ATOM 0 HG2 LYS A 3 29.479 -1.688 -10.854 1.00 0.00 H new ATOM 0 HG3 LYS A 3 29.028 -0.043 -11.256 1.00 0.00 H new ATOM 0 HD2 LYS A 3 30.783 -0.221 -13.173 1.00 0.00 H new ATOM 0 HD3 LYS A 3 30.771 -1.946 -12.863 1.00 0.00 H new ATOM 0 HE2 LYS A 3 28.047 -0.909 -13.125 1.00 0.00 H new ATOM 0 HE3 LYS A 3 29.013 -0.500 -14.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 28.028 -2.556 -14.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 29.667 -2.872 -14.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 28.501 -3.179 -13.418 1.00 0.00 H new ATOM 57 N GLU A 4 28.957 -0.639 -7.975 1.00 0.00 N ATOM 58 CA GLU A 4 27.869 -0.164 -7.129 1.00 0.00 C ATOM 59 C GLU A 4 28.351 0.154 -5.712 1.00 0.00 C ATOM 60 O GLU A 4 27.921 1.118 -5.097 1.00 0.00 O ATOM 61 CB GLU A 4 26.782 -1.249 -7.045 1.00 0.00 C ATOM 62 CG GLU A 4 25.643 -1.017 -8.050 1.00 0.00 C ATOM 63 CD GLU A 4 24.267 -1.171 -7.373 1.00 0.00 C ATOM 64 OE1 GLU A 4 23.889 -0.285 -6.605 1.00 0.00 O ATOM 65 OE2 GLU A 4 23.592 -2.170 -7.617 1.00 0.00 O ATOM 0 H GLU A 4 28.852 -1.606 -8.281 1.00 0.00 H new ATOM 0 HA GLU A 4 27.475 0.750 -7.573 1.00 0.00 H new ATOM 0 HB2 GLU A 4 27.232 -2.225 -7.229 1.00 0.00 H new ATOM 0 HB3 GLU A 4 26.373 -1.272 -6.035 1.00 0.00 H new ATOM 0 HG2 GLU A 4 25.731 -0.019 -8.480 1.00 0.00 H new ATOM 0 HG3 GLU A 4 25.729 -1.727 -8.872 1.00 0.00 H new ATOM 72 N ALA A 5 29.262 -0.719 -5.241 1.00 0.00 N ATOM 73 CA ALA A 5 29.846 -0.467 -3.940 1.00 0.00 C ATOM 74 C ALA A 5 30.883 0.654 -4.021 1.00 0.00 C ATOM 75 O ALA A 5 31.257 1.197 -3.001 1.00 0.00 O ATOM 76 CB ALA A 5 30.462 -1.738 -3.363 1.00 0.00 C ATOM 0 H ALA A 5 29.587 -1.558 -5.722 1.00 0.00 H new ATOM 0 HA ALA A 5 29.050 -0.146 -3.268 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.894 -1.522 -2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 5 29.691 -2.501 -3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 5 31.242 -2.100 -4.032 1.00 0.00 H new ATOM 82 N ILE A 6 31.343 1.002 -5.237 1.00 0.00 N ATOM 83 CA ILE A 6 32.438 1.971 -5.311 1.00 0.00 C ATOM 84 C ILE A 6 31.962 3.403 -5.045 1.00 0.00 C ATOM 85 O ILE A 6 32.727 4.235 -4.591 1.00 0.00 O ATOM 86 CB ILE A 6 33.215 1.844 -6.631 1.00 0.00 C ATOM 87 CG1 ILE A 6 33.603 0.384 -6.903 1.00 0.00 C ATOM 88 CG2 ILE A 6 34.440 2.770 -6.698 1.00 0.00 C ATOM 89 CD1 ILE A 6 34.511 -0.256 -5.862 1.00 0.00 C ATOM 0 H ILE A 6 30.996 0.649 -6.129 1.00 0.00 H new ATOM 0 HA ILE A 6 33.136 1.731 -4.509 1.00 0.00 H new ATOM 0 HB ILE A 6 32.541 2.174 -7.421 1.00 0.00 H new ATOM 0 HG12 ILE A 6 32.691 -0.208 -6.978 1.00 0.00 H new ATOM 0 HG13 ILE A 6 34.098 0.332 -7.873 1.00 0.00 H new ATOM 0 HG21 ILE A 6 34.947 2.634 -7.653 1.00 0.00 H new ATOM 0 HG22 ILE A 6 34.118 3.807 -6.602 1.00 0.00 H new ATOM 0 HG23 ILE A 6 35.125 2.526 -5.886 1.00 0.00 H new ATOM 0 HD11 ILE A 6 34.724 -1.286 -6.149 1.00 0.00 H new ATOM 0 HD12 ILE A 6 35.444 0.304 -5.800 1.00 0.00 H new ATOM 0 HD13 ILE A 6 34.016 -0.245 -4.891 1.00 0.00 H new ATOM 101 N GLU A 7 30.664 3.629 -5.318 1.00 0.00 N ATOM 102 CA GLU A 7 30.059 4.915 -4.992 1.00 0.00 C ATOM 103 C GLU A 7 29.502 4.919 -3.557 1.00 0.00 C ATOM 104 O GLU A 7 29.192 5.968 -3.015 1.00 0.00 O ATOM 105 CB GLU A 7 28.961 5.232 -6.016 1.00 0.00 C ATOM 106 CG GLU A 7 27.820 4.197 -6.029 1.00 0.00 C ATOM 107 CD GLU A 7 26.649 4.587 -6.954 1.00 0.00 C ATOM 108 OE1 GLU A 7 26.539 5.755 -7.326 1.00 0.00 O ATOM 109 OE2 GLU A 7 25.850 3.712 -7.289 1.00 0.00 O ATOM 0 H GLU A 7 30.036 2.953 -5.752 1.00 0.00 H new ATOM 0 HA GLU A 7 30.823 5.691 -5.040 1.00 0.00 H new ATOM 0 HB2 GLU A 7 28.546 6.217 -5.800 1.00 0.00 H new ATOM 0 HB3 GLU A 7 29.405 5.284 -7.010 1.00 0.00 H new ATOM 0 HG2 GLU A 7 28.218 3.233 -6.346 1.00 0.00 H new ATOM 0 HG3 GLU A 7 27.444 4.069 -5.014 1.00 0.00 H new ATOM 116 N ARG A 8 29.393 3.696 -2.989 1.00 0.00 N ATOM 117 CA ARG A 8 28.825 3.509 -1.660 1.00 0.00 C ATOM 118 C ARG A 8 29.908 3.694 -0.600 1.00 0.00 C ATOM 119 O ARG A 8 29.764 4.490 0.308 1.00 0.00 O ATOM 120 CB ARG A 8 28.193 2.107 -1.592 1.00 0.00 C ATOM 121 CG ARG A 8 26.739 2.130 -1.100 1.00 0.00 C ATOM 122 CD ARG A 8 25.842 1.121 -1.833 1.00 0.00 C ATOM 123 NE ARG A 8 25.562 -0.048 -1.008 1.00 0.00 N ATOM 124 CZ ARG A 8 24.554 -0.076 -0.108 1.00 0.00 C ATOM 125 NH1 ARG A 8 23.780 0.989 0.092 1.00 0.00 N ATOM 126 NH2 ARG A 8 24.329 -1.188 0.586 1.00 0.00 N ATOM 0 H ARG A 8 29.694 2.833 -3.441 1.00 0.00 H new ATOM 0 HA ARG A 8 28.051 4.252 -1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 8 28.229 1.649 -2.581 1.00 0.00 H new ATOM 0 HB3 ARG A 8 28.786 1.479 -0.928 1.00 0.00 H new ATOM 0 HG2 ARG A 8 26.719 1.916 -0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 8 26.332 3.133 -1.232 1.00 0.00 H new ATOM 0 HD2 ARG A 8 24.905 1.603 -2.112 1.00 0.00 H new ATOM 0 HD3 ARG A 8 26.327 0.807 -2.757 1.00 0.00 H new ATOM 0 HE ARG A 8 26.149 -0.876 -1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 8 23.943 1.845 -0.438 1.00 0.00 H new ATOM 0 HH12 ARG A 8 23.024 0.949 0.776 1.00 0.00 H new ATOM 0 HH21 ARG A 8 24.915 -2.010 0.437 1.00 0.00 H new ATOM 0 HH22 ARG A 8 23.571 -1.219 1.268 1.00 0.00 H new ATOM 140 N LEU A 9 30.989 2.917 -0.822 1.00 0.00 N ATOM 141 CA LEU A 9 32.238 2.929 -0.076 1.00 0.00 C ATOM 142 C LEU A 9 32.816 4.362 -0.107 1.00 0.00 C ATOM 143 O LEU A 9 33.154 4.934 0.916 1.00 0.00 O ATOM 144 CB LEU A 9 33.196 1.903 -0.689 1.00 0.00 C ATOM 145 CG LEU A 9 32.670 0.456 -0.715 1.00 0.00 C ATOM 146 CD1 LEU A 9 33.368 -0.294 -1.853 1.00 0.00 C ATOM 147 CD2 LEU A 9 32.840 -0.277 0.608 1.00 0.00 C ATOM 0 H LEU A 9 31.001 2.228 -1.574 1.00 0.00 H new ATOM 0 HA LEU A 9 32.081 2.651 0.966 1.00 0.00 H new ATOM 0 HB2 LEU A 9 33.427 2.208 -1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.132 1.923 -0.131 1.00 0.00 H new ATOM 0 HG LEU A 9 31.594 0.494 -0.884 1.00 0.00 H new ATOM 0 HD11 LEU A 9 33.007 -1.322 -1.886 1.00 0.00 H new ATOM 0 HD12 LEU A 9 33.150 0.198 -2.801 1.00 0.00 H new ATOM 0 HD13 LEU A 9 34.445 -0.293 -1.683 1.00 0.00 H new ATOM 0 HD21 LEU A 9 32.448 -1.290 0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 9 33.898 -0.320 0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 9 32.296 0.253 1.390 1.00 0.00 H new ATOM 159 N LYS A 10 32.844 4.933 -1.332 1.00 0.00 N ATOM 160 CA LYS A 10 33.249 6.334 -1.471 1.00 0.00 C ATOM 161 C LYS A 10 32.321 7.314 -0.717 1.00 0.00 C ATOM 162 O LYS A 10 32.775 8.319 -0.191 1.00 0.00 O ATOM 163 CB LYS A 10 33.236 6.744 -2.946 1.00 0.00 C ATOM 164 CG LYS A 10 34.495 6.337 -3.708 1.00 0.00 C ATOM 165 CD LYS A 10 34.524 6.824 -5.165 1.00 0.00 C ATOM 166 CE LYS A 10 33.886 8.198 -5.367 1.00 0.00 C ATOM 167 NZ LYS A 10 34.540 9.206 -4.534 1.00 0.00 N ATOM 0 H LYS A 10 32.600 4.461 -2.203 1.00 0.00 H new ATOM 0 HA LYS A 10 34.249 6.396 -1.041 1.00 0.00 H new ATOM 0 HB2 LYS A 10 32.368 6.296 -3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 10 33.116 7.825 -3.012 1.00 0.00 H new ATOM 0 HG2 LYS A 10 35.367 6.730 -3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 10 34.580 5.250 -3.696 1.00 0.00 H new ATOM 0 HD2 LYS A 10 35.559 6.860 -5.506 1.00 0.00 H new ATOM 0 HD3 LYS A 10 34.007 6.098 -5.792 1.00 0.00 H new ATOM 0 HE2 LYS A 10 33.957 8.486 -6.416 1.00 0.00 H new ATOM 0 HE3 LYS A 10 32.825 8.150 -5.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 33.856 9.589 -3.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 35.334 8.771 -4.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 34.896 9.976 -5.136 1.00 0.00 H new ATOM 181 N ALA A 11 31.009 6.982 -0.726 1.00 0.00 N ATOM 182 CA ALA A 11 30.005 7.871 -0.137 1.00 0.00 C ATOM 183 C ALA A 11 30.153 8.010 1.390 1.00 0.00 C ATOM 184 O ALA A 11 29.656 8.964 1.973 1.00 0.00 O ATOM 185 CB ALA A 11 28.588 7.394 -0.476 1.00 0.00 C ATOM 0 H ALA A 11 30.636 6.122 -1.128 1.00 0.00 H new ATOM 0 HA ALA A 11 30.175 8.855 -0.574 1.00 0.00 H new ATOM 0 HB1 ALA A 11 27.860 8.070 -0.028 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.456 7.384 -1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.439 6.388 -0.084 1.00 0.00 H new ATOM 191 N LEU A 12 30.872 7.038 1.996 1.00 0.00 N ATOM 192 CA LEU A 12 31.155 7.101 3.427 1.00 0.00 C ATOM 193 C LEU A 12 32.294 8.114 3.752 1.00 0.00 C ATOM 194 O LEU A 12 32.702 8.226 4.900 1.00 0.00 O ATOM 195 CB LEU A 12 31.557 5.700 3.913 1.00 0.00 C ATOM 196 CG LEU A 12 30.454 4.619 3.970 1.00 0.00 C ATOM 197 CD1 LEU A 12 30.624 3.602 2.842 1.00 0.00 C ATOM 198 CD2 LEU A 12 30.495 3.848 5.293 1.00 0.00 C ATOM 0 H LEU A 12 31.255 6.222 1.519 1.00 0.00 H new ATOM 0 HA LEU A 12 30.256 7.444 3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 12 32.352 5.334 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 12 31.982 5.800 4.912 1.00 0.00 H new ATOM 0 HG LEU A 12 29.503 5.143 3.871 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.835 2.853 2.906 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.564 4.112 1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.595 3.115 2.934 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.706 3.096 5.300 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.464 3.359 5.400 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.344 4.540 6.122 1.00 0.00 H new ATOM 210 N GLY A 13 32.770 8.838 2.706 1.00 0.00 N ATOM 211 CA GLY A 13 33.782 9.884 2.864 1.00 0.00 C ATOM 212 C GLY A 13 35.194 9.402 2.498 1.00 0.00 C ATOM 213 O GLY A 13 36.183 9.910 3.015 1.00 0.00 O ATOM 0 H GLY A 13 32.459 8.706 1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.519 10.736 2.237 1.00 0.00 H new ATOM 0 HA3 GLY A 13 33.778 10.235 3.896 1.00 0.00 H new ATOM 217 N PHE A 14 35.218 8.382 1.602 1.00 0.00 N ATOM 218 CA PHE A 14 36.451 7.688 1.231 1.00 0.00 C ATOM 219 C PHE A 14 36.819 8.065 -0.219 1.00 0.00 C ATOM 220 O PHE A 14 36.583 9.189 -0.650 1.00 0.00 O ATOM 221 CB PHE A 14 36.252 6.168 1.447 1.00 0.00 C ATOM 222 CG PHE A 14 35.744 5.811 2.824 1.00 0.00 C ATOM 223 CD1 PHE A 14 35.959 6.634 3.932 1.00 0.00 C ATOM 224 CD2 PHE A 14 34.997 4.651 2.995 1.00 0.00 C ATOM 225 CE1 PHE A 14 35.346 6.363 5.141 1.00 0.00 C ATOM 226 CE2 PHE A 14 34.387 4.374 4.207 1.00 0.00 C ATOM 227 CZ PHE A 14 34.536 5.255 5.271 1.00 0.00 C ATOM 0 H PHE A 14 34.386 8.030 1.128 1.00 0.00 H new ATOM 0 HA PHE A 14 37.291 7.989 1.857 1.00 0.00 H new ATOM 0 HB2 PHE A 14 35.550 5.793 0.702 1.00 0.00 H new ATOM 0 HB3 PHE A 14 37.200 5.659 1.276 1.00 0.00 H new ATOM 0 HD1 PHE A 14 36.611 7.491 3.843 1.00 0.00 H new ATOM 0 HD2 PHE A 14 34.891 3.958 2.173 1.00 0.00 H new ATOM 0 HE1 PHE A 14 35.502 7.020 5.984 1.00 0.00 H new ATOM 0 HE2 PHE A 14 33.798 3.477 4.325 1.00 0.00 H new ATOM 0 HZ PHE A 14 34.017 5.072 6.200 1.00 0.00 H new ATOM 237 N GLU A 15 37.411 7.082 -0.933 1.00 0.00 N ATOM 238 CA GLU A 15 37.894 7.287 -2.294 1.00 0.00 C ATOM 239 C GLU A 15 38.023 5.921 -2.960 1.00 0.00 C ATOM 240 O GLU A 15 38.446 4.962 -2.327 1.00 0.00 O ATOM 241 CB GLU A 15 39.266 7.987 -2.297 1.00 0.00 C ATOM 242 CG GLU A 15 39.540 8.742 -3.605 1.00 0.00 C ATOM 243 CD GLU A 15 38.622 9.970 -3.777 1.00 0.00 C ATOM 244 OE1 GLU A 15 38.328 10.636 -2.785 1.00 0.00 O ATOM 245 OE2 GLU A 15 38.212 10.247 -4.904 1.00 0.00 O ATOM 0 H GLU A 15 37.561 6.138 -0.577 1.00 0.00 H new ATOM 0 HA GLU A 15 37.191 7.922 -2.834 1.00 0.00 H new ATOM 0 HB2 GLU A 15 39.315 8.685 -1.461 1.00 0.00 H new ATOM 0 HB3 GLU A 15 40.049 7.245 -2.139 1.00 0.00 H new ATOM 0 HG2 GLU A 15 40.581 9.064 -3.624 1.00 0.00 H new ATOM 0 HG3 GLU A 15 39.400 8.066 -4.448 1.00 0.00 H new ATOM 252 N GLU A 16 37.644 5.905 -4.256 1.00 0.00 N ATOM 253 CA GLU A 16 37.550 4.712 -5.102 1.00 0.00 C ATOM 254 C GLU A 16 38.812 3.803 -5.065 1.00 0.00 C ATOM 255 O GLU A 16 38.742 2.633 -5.413 1.00 0.00 O ATOM 256 CB GLU A 16 37.187 5.144 -6.534 1.00 0.00 C ATOM 257 CG GLU A 16 37.614 4.186 -7.658 1.00 0.00 C ATOM 258 CD GLU A 16 37.119 4.630 -9.048 1.00 0.00 C ATOM 259 OE1 GLU A 16 36.230 5.479 -9.133 1.00 0.00 O ATOM 260 OE2 GLU A 16 37.637 4.118 -10.040 1.00 0.00 O ATOM 0 H GLU A 16 37.387 6.758 -4.753 1.00 0.00 H new ATOM 0 HA GLU A 16 36.760 4.081 -4.695 1.00 0.00 H new ATOM 0 HB2 GLU A 16 36.107 5.277 -6.589 1.00 0.00 H new ATOM 0 HB3 GLU A 16 37.638 6.118 -6.723 1.00 0.00 H new ATOM 0 HG2 GLU A 16 38.701 4.113 -7.672 1.00 0.00 H new ATOM 0 HG3 GLU A 16 37.230 3.189 -7.443 1.00 0.00 H new ATOM 267 N SER A 17 39.949 4.380 -4.630 1.00 0.00 N ATOM 268 CA SER A 17 41.181 3.614 -4.528 1.00 0.00 C ATOM 269 C SER A 17 41.218 2.808 -3.224 1.00 0.00 C ATOM 270 O SER A 17 41.409 1.603 -3.261 1.00 0.00 O ATOM 271 CB SER A 17 42.366 4.587 -4.590 1.00 0.00 C ATOM 272 OG SER A 17 42.934 4.669 -5.882 1.00 0.00 O ATOM 0 H SER A 17 40.029 5.358 -4.351 1.00 0.00 H new ATOM 0 HA SER A 17 41.238 2.905 -5.354 1.00 0.00 H new ATOM 0 HB2 SER A 17 42.035 5.578 -4.279 1.00 0.00 H new ATOM 0 HB3 SER A 17 43.130 4.269 -3.881 1.00 0.00 H new ATOM 0 HG SER A 17 43.683 5.301 -5.871 1.00 0.00 H new ATOM 278 N LEU A 18 41.020 3.521 -2.083 1.00 0.00 N ATOM 279 CA LEU A 18 41.007 2.816 -0.794 1.00 0.00 C ATOM 280 C LEU A 18 39.821 1.855 -0.706 1.00 0.00 C ATOM 281 O LEU A 18 39.843 0.903 0.070 1.00 0.00 O ATOM 282 CB LEU A 18 41.087 3.785 0.405 1.00 0.00 C ATOM 283 CG LEU A 18 39.799 4.494 0.886 1.00 0.00 C ATOM 284 CD1 LEU A 18 39.514 4.234 2.372 1.00 0.00 C ATOM 285 CD2 LEU A 18 39.890 6.001 0.654 1.00 0.00 C ATOM 0 H LEU A 18 40.875 4.530 -2.036 1.00 0.00 H new ATOM 0 HA LEU A 18 41.911 2.210 -0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 18 41.491 3.229 1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 18 41.814 4.558 0.155 1.00 0.00 H new ATOM 0 HG LEU A 18 38.979 4.078 0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 18 38.600 4.752 2.663 1.00 0.00 H new ATOM 0 HD12 LEU A 18 39.393 3.163 2.537 1.00 0.00 H new ATOM 0 HD13 LEU A 18 40.347 4.602 2.972 1.00 0.00 H new ATOM 0 HD21 LEU A 18 38.973 6.478 1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 18 40.739 6.404 1.206 1.00 0.00 H new ATOM 0 HD23 LEU A 18 40.023 6.198 -0.410 1.00 0.00 H new ATOM 297 N VAL A 19 38.829 2.158 -1.551 1.00 0.00 N ATOM 298 CA VAL A 19 37.566 1.465 -1.731 1.00 0.00 C ATOM 299 C VAL A 19 37.760 0.144 -2.469 1.00 0.00 C ATOM 300 O VAL A 19 37.400 -0.906 -1.969 1.00 0.00 O ATOM 301 CB VAL A 19 36.690 2.442 -2.518 1.00 0.00 C ATOM 302 CG1 VAL A 19 35.632 1.793 -3.403 1.00 0.00 C ATOM 303 CG2 VAL A 19 36.121 3.576 -1.648 1.00 0.00 C ATOM 0 H VAL A 19 38.904 2.962 -2.174 1.00 0.00 H new ATOM 0 HA VAL A 19 37.105 1.194 -0.781 1.00 0.00 H new ATOM 0 HB VAL A 19 37.383 2.903 -3.222 1.00 0.00 H new ATOM 0 HG11 VAL A 19 35.064 2.567 -3.918 1.00 0.00 H new ATOM 0 HG12 VAL A 19 36.117 1.149 -4.137 1.00 0.00 H new ATOM 0 HG13 VAL A 19 34.958 1.198 -2.787 1.00 0.00 H new ATOM 0 HG21 VAL A 19 35.509 4.235 -2.264 1.00 0.00 H new ATOM 0 HG22 VAL A 19 35.509 3.152 -0.852 1.00 0.00 H new ATOM 0 HG23 VAL A 19 36.941 4.146 -1.211 1.00 0.00 H new ATOM 313 N ILE A 20 38.321 0.273 -3.692 1.00 0.00 N ATOM 314 CA ILE A 20 38.534 -0.891 -4.541 1.00 0.00 C ATOM 315 C ILE A 20 39.386 -1.923 -3.814 1.00 0.00 C ATOM 316 O ILE A 20 39.019 -3.080 -3.760 1.00 0.00 O ATOM 317 CB ILE A 20 39.150 -0.482 -5.897 1.00 0.00 C ATOM 318 CG1 ILE A 20 38.077 0.045 -6.862 1.00 0.00 C ATOM 319 CG2 ILE A 20 39.954 -1.609 -6.571 1.00 0.00 C ATOM 320 CD1 ILE A 20 37.194 -1.067 -7.454 1.00 0.00 C ATOM 0 H ILE A 20 38.625 1.159 -4.096 1.00 0.00 H new ATOM 0 HA ILE A 20 37.569 -1.350 -4.758 1.00 0.00 H new ATOM 0 HB ILE A 20 39.854 0.318 -5.667 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.445 0.760 -6.336 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.563 0.586 -7.675 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.358 -1.252 -7.518 1.00 0.00 H new ATOM 0 HG22 ILE A 20 40.773 -1.912 -5.919 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.301 -2.463 -6.754 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.457 -0.627 -8.127 1.00 0.00 H new ATOM 0 HD12 ILE A 20 37.817 -1.770 -8.007 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.681 -1.592 -6.648 1.00 0.00 H new ATOM 332 N GLN A 21 40.507 -1.421 -3.256 1.00 0.00 N ATOM 333 CA GLN A 21 41.419 -2.249 -2.480 1.00 0.00 C ATOM 334 C GLN A 21 40.787 -2.744 -1.162 1.00 0.00 C ATOM 335 O GLN A 21 41.150 -3.802 -0.677 1.00 0.00 O ATOM 336 CB GLN A 21 42.703 -1.449 -2.203 1.00 0.00 C ATOM 337 CG GLN A 21 43.766 -1.621 -3.303 1.00 0.00 C ATOM 338 CD GLN A 21 44.702 -2.779 -2.927 1.00 0.00 C ATOM 339 OE1 GLN A 21 45.471 -2.687 -1.981 1.00 0.00 O ATOM 340 NE2 GLN A 21 44.558 -3.878 -3.686 1.00 0.00 N ATOM 0 H GLN A 21 40.792 -0.445 -3.335 1.00 0.00 H new ATOM 0 HA GLN A 21 41.652 -3.141 -3.062 1.00 0.00 H new ATOM 0 HB2 GLN A 21 42.453 -0.392 -2.109 1.00 0.00 H new ATOM 0 HB3 GLN A 21 43.122 -1.764 -1.247 1.00 0.00 H new ATOM 0 HG2 GLN A 21 43.286 -1.822 -4.261 1.00 0.00 H new ATOM 0 HG3 GLN A 21 44.337 -0.700 -3.420 1.00 0.00 H new ATOM 0 HE21 GLN A 21 43.894 -3.880 -4.461 1.00 0.00 H new ATOM 0 HE22 GLN A 21 45.112 -4.711 -3.488 1.00 0.00 H new ATOM 349 N ALA A 22 39.831 -1.949 -0.627 1.00 0.00 N ATOM 350 CA ALA A 22 39.100 -2.359 0.575 1.00 0.00 C ATOM 351 C ALA A 22 37.967 -3.343 0.285 1.00 0.00 C ATOM 352 O ALA A 22 37.414 -3.914 1.211 1.00 0.00 O ATOM 353 CB ALA A 22 38.405 -1.171 1.238 1.00 0.00 C ATOM 0 H ALA A 22 39.559 -1.042 -1.005 1.00 0.00 H new ATOM 0 HA ALA A 22 39.864 -2.812 1.206 1.00 0.00 H new ATOM 0 HB1 ALA A 22 37.872 -1.510 2.126 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.149 -0.427 1.523 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.697 -0.727 0.538 1.00 0.00 H new ATOM 359 N TYR A 23 37.634 -3.475 -1.016 1.00 0.00 N ATOM 360 CA TYR A 23 36.545 -4.347 -1.440 1.00 0.00 C ATOM 361 C TYR A 23 37.124 -5.615 -2.078 1.00 0.00 C ATOM 362 O TYR A 23 36.484 -6.652 -2.073 1.00 0.00 O ATOM 363 CB TYR A 23 35.628 -3.595 -2.428 1.00 0.00 C ATOM 364 CG TYR A 23 34.167 -3.910 -2.236 1.00 0.00 C ATOM 365 CD1 TYR A 23 33.484 -3.319 -1.186 1.00 0.00 C ATOM 366 CD2 TYR A 23 33.482 -4.770 -3.085 1.00 0.00 C ATOM 367 CE1 TYR A 23 32.136 -3.570 -0.974 1.00 0.00 C ATOM 368 CE2 TYR A 23 32.132 -5.039 -2.882 1.00 0.00 C ATOM 369 CZ TYR A 23 31.461 -4.428 -1.828 1.00 0.00 C ATOM 370 OH TYR A 23 30.123 -4.675 -1.606 1.00 0.00 O ATOM 0 H TYR A 23 38.106 -2.988 -1.778 1.00 0.00 H new ATOM 0 HA TYR A 23 35.947 -4.638 -0.577 1.00 0.00 H new ATOM 0 HB2 TYR A 23 35.781 -2.522 -2.311 1.00 0.00 H new ATOM 0 HB3 TYR A 23 35.917 -3.849 -3.448 1.00 0.00 H new ATOM 0 HD1 TYR A 23 34.010 -2.651 -0.520 1.00 0.00 H new ATOM 0 HD2 TYR A 23 34.002 -5.234 -3.910 1.00 0.00 H new ATOM 0 HE1 TYR A 23 31.617 -3.101 -0.151 1.00 0.00 H new ATOM 0 HE2 TYR A 23 31.608 -5.718 -3.539 1.00 0.00 H new ATOM 0 HH TYR A 23 30.026 -5.301 -0.858 1.00 0.00 H new ATOM 380 N PHE A 24 38.357 -5.478 -2.614 1.00 0.00 N ATOM 381 CA PHE A 24 39.048 -6.561 -3.310 1.00 0.00 C ATOM 382 C PHE A 24 39.835 -7.404 -2.291 1.00 0.00 C ATOM 383 O PHE A 24 39.840 -8.624 -2.346 1.00 0.00 O ATOM 384 CB PHE A 24 40.020 -5.993 -4.372 1.00 0.00 C ATOM 385 CG PHE A 24 39.553 -6.199 -5.791 1.00 0.00 C ATOM 386 CD1 PHE A 24 38.558 -5.401 -6.352 1.00 0.00 C ATOM 387 CD2 PHE A 24 40.122 -7.209 -6.562 1.00 0.00 C ATOM 388 CE1 PHE A 24 38.137 -5.611 -7.660 1.00 0.00 C ATOM 389 CE2 PHE A 24 39.707 -7.421 -7.870 1.00 0.00 C ATOM 390 CZ PHE A 24 38.712 -6.623 -8.414 1.00 0.00 C ATOM 0 H PHE A 24 38.892 -4.611 -2.571 1.00 0.00 H new ATOM 0 HA PHE A 24 38.308 -7.184 -3.812 1.00 0.00 H new ATOM 0 HB2 PHE A 24 40.155 -4.926 -4.194 1.00 0.00 H new ATOM 0 HB3 PHE A 24 40.995 -6.463 -4.248 1.00 0.00 H new ATOM 0 HD1 PHE A 24 38.110 -4.613 -5.765 1.00 0.00 H new ATOM 0 HD2 PHE A 24 40.894 -7.834 -6.138 1.00 0.00 H new ATOM 0 HE1 PHE A 24 37.365 -4.988 -8.087 1.00 0.00 H new ATOM 0 HE2 PHE A 24 40.157 -8.204 -8.461 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.383 -6.790 -9.429 1.00 0.00 H new ATOM 400 N ALA A 25 40.494 -6.665 -1.366 1.00 0.00 N ATOM 401 CA ALA A 25 41.273 -7.296 -0.304 1.00 0.00 C ATOM 402 C ALA A 25 40.354 -7.973 0.724 1.00 0.00 C ATOM 403 O ALA A 25 40.735 -8.934 1.377 1.00 0.00 O ATOM 404 CB ALA A 25 42.154 -6.256 0.397 1.00 0.00 C ATOM 0 H ALA A 25 40.495 -5.645 -1.344 1.00 0.00 H new ATOM 0 HA ALA A 25 41.906 -8.058 -0.758 1.00 0.00 H new ATOM 0 HB1 ALA A 25 42.729 -6.739 1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 25 42.835 -5.809 -0.327 1.00 0.00 H new ATOM 0 HB3 ALA A 25 41.525 -5.479 0.831 1.00 0.00 H new ATOM 410 N CYS A 26 39.120 -7.424 0.797 1.00 0.00 N ATOM 411 CA CYS A 26 38.074 -8.008 1.629 1.00 0.00 C ATOM 412 C CYS A 26 37.351 -9.179 0.936 1.00 0.00 C ATOM 413 O CYS A 26 36.372 -9.686 1.463 1.00 0.00 O ATOM 414 CB CYS A 26 37.044 -6.924 1.965 1.00 0.00 C ATOM 415 SG CYS A 26 37.404 -6.184 3.578 1.00 0.00 S ATOM 0 H CYS A 26 38.838 -6.585 0.290 1.00 0.00 H new ATOM 0 HA CYS A 26 38.550 -8.398 2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 26 37.054 -6.153 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.043 -7.355 1.971 1.00 0.00 H new ATOM 0 HG CYS A 26 38.476 -5.454 3.491 1.00 0.00 H new ATOM 421 N GLU A 27 37.839 -9.575 -0.264 1.00 0.00 N ATOM 422 CA GLU A 27 37.161 -10.625 -1.028 1.00 0.00 C ATOM 423 C GLU A 27 35.671 -10.275 -1.261 1.00 0.00 C ATOM 424 O GLU A 27 34.772 -10.953 -0.787 1.00 0.00 O ATOM 425 CB GLU A 27 37.367 -11.995 -0.347 1.00 0.00 C ATOM 426 CG GLU A 27 36.466 -13.127 -0.902 1.00 0.00 C ATOM 427 CD GLU A 27 37.162 -14.483 -1.091 1.00 0.00 C ATOM 428 OE1 GLU A 27 38.133 -14.766 -0.391 1.00 0.00 O ATOM 429 OE2 GLU A 27 36.718 -15.246 -1.951 1.00 0.00 O ATOM 0 H GLU A 27 38.675 -9.191 -0.705 1.00 0.00 H new ATOM 0 HA GLU A 27 37.608 -10.693 -2.020 1.00 0.00 H new ATOM 0 HB2 GLU A 27 38.410 -12.290 -0.459 1.00 0.00 H new ATOM 0 HB3 GLU A 27 37.179 -11.888 0.721 1.00 0.00 H new ATOM 0 HG2 GLU A 27 35.621 -13.261 -0.227 1.00 0.00 H new ATOM 0 HG3 GLU A 27 36.059 -12.808 -1.862 1.00 0.00 H new ATOM 436 N LYS A 28 35.502 -9.166 -2.015 1.00 0.00 N ATOM 437 CA LYS A 28 34.225 -8.628 -2.489 1.00 0.00 C ATOM 438 C LYS A 28 33.052 -8.922 -1.535 1.00 0.00 C ATOM 439 O LYS A 28 32.110 -9.630 -1.864 1.00 0.00 O ATOM 440 CB LYS A 28 33.988 -9.124 -3.929 1.00 0.00 C ATOM 441 CG LYS A 28 34.487 -8.128 -4.981 1.00 0.00 C ATOM 442 CD LYS A 28 36.014 -7.985 -5.003 1.00 0.00 C ATOM 443 CE LYS A 28 36.644 -8.395 -6.333 1.00 0.00 C ATOM 444 NZ LYS A 28 36.367 -9.774 -6.681 1.00 0.00 N ATOM 0 H LYS A 28 36.295 -8.601 -2.319 1.00 0.00 H new ATOM 0 HA LYS A 28 34.279 -7.539 -2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 28 34.494 -10.079 -4.069 1.00 0.00 H new ATOM 0 HB3 LYS A 28 32.923 -9.302 -4.078 1.00 0.00 H new ATOM 0 HG2 LYS A 28 34.144 -8.447 -5.965 1.00 0.00 H new ATOM 0 HG3 LYS A 28 34.040 -7.153 -4.789 1.00 0.00 H new ATOM 0 HD2 LYS A 28 36.277 -6.949 -4.789 1.00 0.00 H new ATOM 0 HD3 LYS A 28 36.440 -8.593 -4.205 1.00 0.00 H new ATOM 0 HE2 LYS A 28 36.271 -7.743 -7.123 1.00 0.00 H new ATOM 0 HE3 LYS A 28 37.723 -8.247 -6.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 37.032 -10.087 -7.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 36.476 -10.373 -5.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 35.393 -9.853 -7.038 1.00 0.00 H new ATOM 458 N ASN A 29 33.204 -8.339 -0.328 1.00 0.00 N ATOM 459 CA ASN A 29 32.242 -8.536 0.752 1.00 0.00 C ATOM 460 C ASN A 29 31.556 -7.194 1.014 1.00 0.00 C ATOM 461 O ASN A 29 31.735 -6.260 0.247 1.00 0.00 O ATOM 462 CB ASN A 29 33.006 -9.063 1.986 1.00 0.00 C ATOM 463 CG ASN A 29 32.597 -10.504 2.286 1.00 0.00 C ATOM 464 OD1 ASN A 29 33.238 -11.461 1.873 1.00 0.00 O ATOM 465 ND2 ASN A 29 31.470 -10.574 3.019 1.00 0.00 N ATOM 0 H ASN A 29 33.986 -7.730 -0.087 1.00 0.00 H new ATOM 0 HA ASN A 29 31.473 -9.267 0.501 1.00 0.00 H new ATOM 0 HB2 ASN A 29 34.080 -9.012 1.807 1.00 0.00 H new ATOM 0 HB3 ASN A 29 32.797 -8.431 2.849 1.00 0.00 H new ATOM 0 HD21 ASN A 29 31.083 -11.483 3.274 1.00 0.00 H new ATOM 0 HD22 ASN A 29 31.003 -9.718 3.319 1.00 0.00 H new ATOM 472 N GLU A 30 30.763 -7.142 2.104 1.00 0.00 N ATOM 473 CA GLU A 30 29.962 -5.954 2.395 1.00 0.00 C ATOM 474 C GLU A 30 30.365 -5.371 3.745 1.00 0.00 C ATOM 475 O GLU A 30 31.012 -4.340 3.822 1.00 0.00 O ATOM 476 CB GLU A 30 28.469 -6.302 2.360 1.00 0.00 C ATOM 477 CG GLU A 30 27.947 -6.489 0.933 1.00 0.00 C ATOM 478 CD GLU A 30 26.426 -6.709 0.934 1.00 0.00 C ATOM 479 OE1 GLU A 30 25.700 -5.723 1.058 1.00 0.00 O ATOM 480 OE2 GLU A 30 25.983 -7.851 0.809 1.00 0.00 O ATOM 0 H GLU A 30 30.666 -7.899 2.781 1.00 0.00 H new ATOM 0 HA GLU A 30 30.148 -5.198 1.632 1.00 0.00 H new ATOM 0 HB2 GLU A 30 28.298 -7.216 2.929 1.00 0.00 H new ATOM 0 HB3 GLU A 30 27.903 -5.510 2.850 1.00 0.00 H new ATOM 0 HG2 GLU A 30 28.192 -5.612 0.333 1.00 0.00 H new ATOM 0 HG3 GLU A 30 28.442 -7.342 0.468 1.00 0.00 H new ATOM 487 N ASN A 31 29.939 -6.099 4.798 1.00 0.00 N ATOM 488 CA ASN A 31 30.246 -5.694 6.164 1.00 0.00 C ATOM 489 C ASN A 31 31.760 -5.690 6.411 1.00 0.00 C ATOM 490 O ASN A 31 32.228 -5.034 7.327 1.00 0.00 O ATOM 491 CB ASN A 31 29.563 -6.672 7.151 1.00 0.00 C ATOM 492 CG ASN A 31 28.558 -5.977 8.086 1.00 0.00 C ATOM 493 OD1 ASN A 31 28.533 -4.764 8.240 1.00 0.00 O ATOM 494 ND2 ASN A 31 27.735 -6.845 8.702 1.00 0.00 N ATOM 0 H ASN A 31 29.391 -6.955 4.720 1.00 0.00 H new ATOM 0 HA ASN A 31 29.872 -4.682 6.319 1.00 0.00 H new ATOM 0 HB2 ASN A 31 29.048 -7.449 6.586 1.00 0.00 H new ATOM 0 HB3 ASN A 31 30.327 -7.167 7.751 1.00 0.00 H new ATOM 0 HD21 ASN A 31 27.026 -6.503 9.351 1.00 0.00 H new ATOM 0 HD22 ASN A 31 27.820 -7.845 8.520 1.00 0.00 H new ATOM 501 N LEU A 32 32.477 -6.459 5.556 1.00 0.00 N ATOM 502 CA LEU A 32 33.920 -6.593 5.713 1.00 0.00 C ATOM 503 C LEU A 32 34.619 -5.360 5.121 1.00 0.00 C ATOM 504 O LEU A 32 35.534 -4.806 5.705 1.00 0.00 O ATOM 505 CB LEU A 32 34.412 -7.858 4.980 1.00 0.00 C ATOM 506 CG LEU A 32 35.550 -8.647 5.666 1.00 0.00 C ATOM 507 CD1 LEU A 32 36.409 -9.383 4.632 1.00 0.00 C ATOM 508 CD2 LEU A 32 36.426 -7.830 6.624 1.00 0.00 C ATOM 0 H LEU A 32 32.079 -6.979 4.774 1.00 0.00 H new ATOM 0 HA LEU A 32 34.157 -6.675 6.774 1.00 0.00 H new ATOM 0 HB2 LEU A 32 33.563 -8.528 4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 32 34.748 -7.568 3.985 1.00 0.00 H new ATOM 0 HG LEU A 32 35.041 -9.372 6.302 1.00 0.00 H new ATOM 0 HD11 LEU A 32 37.202 -9.930 5.141 1.00 0.00 H new ATOM 0 HD12 LEU A 32 35.787 -10.082 4.073 1.00 0.00 H new ATOM 0 HD13 LEU A 32 36.850 -8.661 3.945 1.00 0.00 H new ATOM 0 HD21 LEU A 32 37.194 -8.474 7.053 1.00 0.00 H new ATOM 0 HD22 LEU A 32 36.900 -7.014 6.078 1.00 0.00 H new ATOM 0 HD23 LEU A 32 35.808 -7.421 7.423 1.00 0.00 H new ATOM 520 N ALA A 33 34.112 -4.982 3.923 1.00 0.00 N ATOM 521 CA ALA A 33 34.643 -3.829 3.211 1.00 0.00 C ATOM 522 C ALA A 33 34.480 -2.540 4.012 1.00 0.00 C ATOM 523 O ALA A 33 35.418 -1.777 4.161 1.00 0.00 O ATOM 524 CB ALA A 33 33.934 -3.673 1.879 1.00 0.00 C ATOM 0 H ALA A 33 33.347 -5.461 3.447 1.00 0.00 H new ATOM 0 HA ALA A 33 35.708 -4.005 3.057 1.00 0.00 H new ATOM 0 HB1 ALA A 33 34.337 -2.808 1.352 1.00 0.00 H new ATOM 0 HB2 ALA A 33 34.088 -4.569 1.278 1.00 0.00 H new ATOM 0 HB3 ALA A 33 32.867 -3.530 2.049 1.00 0.00 H new ATOM 530 N ALA A 34 33.247 -2.364 4.534 1.00 0.00 N ATOM 531 CA ALA A 34 32.989 -1.237 5.421 1.00 0.00 C ATOM 532 C ALA A 34 33.951 -1.276 6.616 1.00 0.00 C ATOM 533 O ALA A 34 34.611 -0.301 6.920 1.00 0.00 O ATOM 534 CB ALA A 34 31.533 -1.255 5.892 1.00 0.00 C ATOM 0 H ALA A 34 32.447 -2.972 4.358 1.00 0.00 H new ATOM 0 HA ALA A 34 33.158 -0.309 4.874 1.00 0.00 H new ATOM 0 HB1 ALA A 34 31.354 -0.408 6.554 1.00 0.00 H new ATOM 0 HB2 ALA A 34 30.871 -1.187 5.029 1.00 0.00 H new ATOM 0 HB3 ALA A 34 31.336 -2.183 6.429 1.00 0.00 H new ATOM 540 N ASN A 35 34.049 -2.464 7.246 1.00 0.00 N ATOM 541 CA ASN A 35 34.968 -2.577 8.380 1.00 0.00 C ATOM 542 C ASN A 35 36.423 -2.206 8.006 1.00 0.00 C ATOM 543 O ASN A 35 37.147 -1.662 8.822 1.00 0.00 O ATOM 544 CB ASN A 35 34.937 -4.007 8.949 1.00 0.00 C ATOM 545 CG ASN A 35 34.849 -3.984 10.478 1.00 0.00 C ATOM 546 OD1 ASN A 35 33.776 -4.106 11.053 1.00 0.00 O ATOM 547 ND2 ASN A 35 36.033 -3.818 11.092 1.00 0.00 N ATOM 0 H ASN A 35 33.533 -3.310 7.003 1.00 0.00 H new ATOM 0 HA ASN A 35 34.628 -1.865 9.132 1.00 0.00 H new ATOM 0 HB2 ASN A 35 34.084 -4.547 8.540 1.00 0.00 H new ATOM 0 HB3 ASN A 35 35.833 -4.545 8.640 1.00 0.00 H new ATOM 0 HD21 ASN A 35 36.079 -3.787 12.110 1.00 0.00 H new ATOM 0 HD22 ASN A 35 36.885 -3.724 10.540 1.00 0.00 H new ATOM 554 N PHE A 36 36.797 -2.511 6.742 1.00 0.00 N ATOM 555 CA PHE A 36 38.144 -2.212 6.251 1.00 0.00 C ATOM 556 C PHE A 36 38.375 -0.685 6.182 1.00 0.00 C ATOM 557 O PHE A 36 39.405 -0.182 6.603 1.00 0.00 O ATOM 558 CB PHE A 36 38.346 -2.867 4.865 1.00 0.00 C ATOM 559 CG PHE A 36 39.717 -2.653 4.252 1.00 0.00 C ATOM 560 CD1 PHE A 36 40.124 -1.391 3.820 1.00 0.00 C ATOM 561 CD2 PHE A 36 40.588 -3.723 4.066 1.00 0.00 C ATOM 562 CE1 PHE A 36 41.356 -1.191 3.221 1.00 0.00 C ATOM 563 CE2 PHE A 36 41.827 -3.531 3.461 1.00 0.00 C ATOM 564 CZ PHE A 36 42.212 -2.265 3.037 1.00 0.00 C ATOM 0 H PHE A 36 36.187 -2.958 6.058 1.00 0.00 H new ATOM 0 HA PHE A 36 38.877 -2.624 6.945 1.00 0.00 H new ATOM 0 HB2 PHE A 36 38.168 -3.938 4.956 1.00 0.00 H new ATOM 0 HB3 PHE A 36 37.593 -2.476 4.181 1.00 0.00 H new ATOM 0 HD1 PHE A 36 39.462 -0.549 3.956 1.00 0.00 H new ATOM 0 HD2 PHE A 36 40.300 -4.711 4.394 1.00 0.00 H new ATOM 0 HE1 PHE A 36 41.649 -0.203 2.899 1.00 0.00 H new ATOM 0 HE2 PHE A 36 42.492 -4.370 3.321 1.00 0.00 H new ATOM 0 HZ PHE A 36 43.173 -2.119 2.567 1.00 0.00 H new ATOM 574 N LEU A 37 37.374 0.001 5.582 1.00 0.00 N ATOM 575 CA LEU A 37 37.519 1.411 5.248 1.00 0.00 C ATOM 576 C LEU A 37 37.297 2.330 6.461 1.00 0.00 C ATOM 577 O LEU A 37 37.705 3.484 6.448 1.00 0.00 O ATOM 578 CB LEU A 37 36.486 1.803 4.195 1.00 0.00 C ATOM 579 CG LEU A 37 36.663 1.152 2.816 1.00 0.00 C ATOM 580 CD1 LEU A 37 35.394 0.415 2.389 1.00 0.00 C ATOM 581 CD2 LEU A 37 37.067 2.160 1.725 1.00 0.00 C ATOM 0 H LEU A 37 36.474 -0.405 5.328 1.00 0.00 H new ATOM 0 HA LEU A 37 38.539 1.537 4.885 1.00 0.00 H new ATOM 0 HB2 LEU A 37 35.495 1.549 4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 37 36.512 2.886 4.072 1.00 0.00 H new ATOM 0 HG LEU A 37 37.480 0.438 2.923 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.548 -0.036 1.409 1.00 0.00 H new ATOM 0 HD12 LEU A 37 35.164 -0.364 3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 37 34.564 1.120 2.338 1.00 0.00 H new ATOM 0 HD21 LEU A 37 37.177 1.641 0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 37 36.297 2.926 1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 37 38.014 2.628 1.995 1.00 0.00 H new ATOM 593 N LEU A 38 36.608 1.758 7.477 1.00 0.00 N ATOM 594 CA LEU A 38 36.287 2.507 8.688 1.00 0.00 C ATOM 595 C LEU A 38 37.392 2.276 9.743 1.00 0.00 C ATOM 596 O LEU A 38 37.657 3.114 10.596 1.00 0.00 O ATOM 597 CB LEU A 38 34.893 2.127 9.256 1.00 0.00 C ATOM 598 CG LEU A 38 33.669 2.110 8.294 1.00 0.00 C ATOM 599 CD1 LEU A 38 32.473 2.904 8.827 1.00 0.00 C ATOM 600 CD2 LEU A 38 33.970 2.591 6.879 1.00 0.00 C ATOM 0 H LEU A 38 36.274 0.794 7.472 1.00 0.00 H new ATOM 0 HA LEU A 38 36.244 3.566 8.432 1.00 0.00 H new ATOM 0 HB2 LEU A 38 34.977 1.135 9.700 1.00 0.00 H new ATOM 0 HB3 LEU A 38 34.667 2.821 10.066 1.00 0.00 H new ATOM 0 HG LEU A 38 33.415 1.051 8.247 1.00 0.00 H new ATOM 0 HD11 LEU A 38 31.654 2.853 8.110 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.150 2.481 9.778 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.763 3.945 8.973 1.00 0.00 H new ATOM 0 HD21 LEU A 38 33.062 2.546 6.278 1.00 0.00 H new ATOM 0 HD22 LEU A 38 34.331 3.619 6.913 1.00 0.00 H new ATOM 0 HD23 LEU A 38 34.733 1.953 6.432 1.00 0.00 H new ATOM 612 N SER A 39 38.020 1.081 9.604 1.00 0.00 N ATOM 613 CA SER A 39 39.085 0.663 10.504 1.00 0.00 C ATOM 614 C SER A 39 40.432 1.258 10.092 1.00 0.00 C ATOM 615 O SER A 39 41.195 1.684 10.946 1.00 0.00 O ATOM 616 CB SER A 39 39.184 -0.866 10.573 1.00 0.00 C ATOM 617 OG SER A 39 40.151 -1.311 11.508 1.00 0.00 O ATOM 0 H SER A 39 37.797 0.404 8.875 1.00 0.00 H new ATOM 0 HA SER A 39 38.833 1.040 11.495 1.00 0.00 H new ATOM 0 HB2 SER A 39 38.210 -1.277 10.840 1.00 0.00 H new ATOM 0 HB3 SER A 39 39.434 -1.254 9.586 1.00 0.00 H new ATOM 0 HG SER A 39 40.173 -2.291 11.514 1.00 0.00 H new ATOM 623 N GLN A 40 40.653 1.268 8.753 1.00 0.00 N ATOM 624 CA GLN A 40 41.836 1.817 8.073 1.00 0.00 C ATOM 625 C GLN A 40 43.137 1.548 8.858 1.00 0.00 C ATOM 626 O GLN A 40 43.515 2.318 9.731 1.00 0.00 O ATOM 627 CB GLN A 40 41.679 3.324 7.728 1.00 0.00 C ATOM 628 CG GLN A 40 40.454 4.005 8.356 1.00 0.00 C ATOM 629 CD GLN A 40 40.530 5.534 8.302 1.00 0.00 C ATOM 630 OE1 GLN A 40 40.844 6.151 7.292 1.00 0.00 O ATOM 631 NE2 GLN A 40 40.217 6.085 9.491 1.00 0.00 N ATOM 0 H GLN A 40 39.978 0.875 8.097 1.00 0.00 H new ATOM 0 HA GLN A 40 41.915 1.283 7.126 1.00 0.00 H new ATOM 0 HB2 GLN A 40 42.576 3.852 8.052 1.00 0.00 H new ATOM 0 HB3 GLN A 40 41.620 3.430 6.645 1.00 0.00 H new ATOM 0 HG2 GLN A 40 39.554 3.672 7.838 1.00 0.00 H new ATOM 0 HG3 GLN A 40 40.360 3.687 9.394 1.00 0.00 H new ATOM 0 HE21 GLN A 40 39.967 5.488 10.280 1.00 0.00 H new ATOM 0 HE22 GLN A 40 40.230 7.099 9.603 1.00 0.00 H new ATOM 640 N ASN A 41 43.790 0.418 8.495 1.00 0.00 N ATOM 641 CA ASN A 41 44.986 -0.007 9.228 1.00 0.00 C ATOM 642 C ASN A 41 46.098 1.047 9.062 1.00 0.00 C ATOM 643 O ASN A 41 46.432 1.441 7.952 1.00 0.00 O ATOM 644 CB ASN A 41 45.524 -1.365 8.735 1.00 0.00 C ATOM 645 CG ASN A 41 44.432 -2.299 8.199 1.00 0.00 C ATOM 646 OD1 ASN A 41 43.591 -2.801 8.931 1.00 0.00 O ATOM 647 ND2 ASN A 41 44.518 -2.487 6.867 1.00 0.00 N ATOM 0 H ASN A 41 43.514 -0.191 7.725 1.00 0.00 H new ATOM 0 HA ASN A 41 44.699 -0.112 10.274 1.00 0.00 H new ATOM 0 HB2 ASN A 41 46.260 -1.192 7.950 1.00 0.00 H new ATOM 0 HB3 ASN A 41 46.044 -1.860 9.555 1.00 0.00 H new ATOM 0 HD21 ASN A 41 43.846 -3.090 6.393 1.00 0.00 H new ATOM 0 HD22 ASN A 41 45.255 -2.026 6.333 1.00 0.00 H new ATOM 654 N PHE A 42 46.612 1.475 10.234 1.00 0.00 N ATOM 655 CA PHE A 42 47.610 2.536 10.292 1.00 0.00 C ATOM 656 C PHE A 42 47.998 2.756 11.767 1.00 0.00 C ATOM 657 O PHE A 42 47.709 3.786 12.361 1.00 0.00 O ATOM 658 CB PHE A 42 47.061 3.843 9.660 1.00 0.00 C ATOM 659 CG PHE A 42 47.995 5.027 9.759 1.00 0.00 C ATOM 660 CD1 PHE A 42 49.367 4.885 9.562 1.00 0.00 C ATOM 661 CD2 PHE A 42 47.490 6.289 10.059 1.00 0.00 C ATOM 662 CE1 PHE A 42 50.217 5.976 9.682 1.00 0.00 C ATOM 663 CE2 PHE A 42 48.337 7.382 10.177 1.00 0.00 C ATOM 664 CZ PHE A 42 49.703 7.225 9.993 1.00 0.00 C ATOM 0 H PHE A 42 46.347 1.097 11.143 1.00 0.00 H new ATOM 0 HA PHE A 42 48.492 2.248 9.720 1.00 0.00 H new ATOM 0 HB2 PHE A 42 46.839 3.658 8.609 1.00 0.00 H new ATOM 0 HB3 PHE A 42 46.119 4.098 10.145 1.00 0.00 H new ATOM 0 HD1 PHE A 42 49.774 3.916 9.313 1.00 0.00 H new ATOM 0 HD2 PHE A 42 46.427 6.419 10.201 1.00 0.00 H new ATOM 0 HE1 PHE A 42 51.279 5.851 9.533 1.00 0.00 H new ATOM 0 HE2 PHE A 42 47.932 8.355 10.412 1.00 0.00 H new ATOM 0 HZ PHE A 42 50.364 8.073 10.092 1.00 0.00 H new ATOM 674 N ASP A 43 48.673 1.724 12.320 1.00 0.00 N ATOM 675 CA ASP A 43 49.151 1.858 13.693 1.00 0.00 C ATOM 676 C ASP A 43 50.107 0.708 14.061 1.00 0.00 C ATOM 677 O ASP A 43 50.158 0.280 15.206 1.00 0.00 O ATOM 678 CB ASP A 43 47.947 1.925 14.680 1.00 0.00 C ATOM 679 CG ASP A 43 48.112 3.069 15.701 1.00 0.00 C ATOM 680 OD1 ASP A 43 48.353 4.200 15.279 1.00 0.00 O ATOM 681 OD2 ASP A 43 47.994 2.825 16.903 1.00 0.00 O ATOM 0 H ASP A 43 48.885 0.839 11.859 1.00 0.00 H new ATOM 0 HA ASP A 43 49.712 2.789 13.773 1.00 0.00 H new ATOM 0 HB2 ASP A 43 47.024 2.068 14.119 1.00 0.00 H new ATOM 0 HB3 ASP A 43 47.856 0.976 15.208 1.00 0.00 H new ATOM 686 N ASP A 44 50.857 0.237 13.034 1.00 0.00 N ATOM 687 CA ASP A 44 51.817 -0.855 13.223 1.00 0.00 C ATOM 688 C ASP A 44 51.096 -2.184 13.555 1.00 0.00 C ATOM 689 O ASP A 44 51.546 -2.955 14.393 1.00 0.00 O ATOM 690 CB ASP A 44 52.907 -0.469 14.279 1.00 0.00 C ATOM 691 CG ASP A 44 54.338 -0.257 13.736 1.00 0.00 C ATOM 692 OD1 ASP A 44 54.525 -0.158 12.525 1.00 0.00 O ATOM 693 OD2 ASP A 44 55.260 -0.181 14.551 1.00 0.00 O ATOM 0 H ASP A 44 50.810 0.598 12.081 1.00 0.00 H new ATOM 0 HA ASP A 44 52.342 -1.019 12.282 1.00 0.00 H new ATOM 0 HB2 ASP A 44 52.591 0.447 14.779 1.00 0.00 H new ATOM 0 HB3 ASP A 44 52.941 -1.251 15.038 1.00 0.00 H new ATOM 698 N GLU A 45 49.969 -2.405 12.828 1.00 0.00 N ATOM 699 CA GLU A 45 49.167 -3.630 12.961 1.00 0.00 C ATOM 700 C GLU A 45 50.042 -4.907 12.833 1.00 0.00 C ATOM 701 O GLU A 45 49.847 -5.844 13.608 1.00 0.00 O ATOM 702 CB GLU A 45 48.064 -3.635 11.879 1.00 0.00 C ATOM 703 CG GLU A 45 47.200 -4.916 11.821 1.00 0.00 C ATOM 704 CD GLU A 45 46.306 -5.141 13.061 1.00 0.00 C ATOM 705 OE1 GLU A 45 46.021 -4.183 13.779 1.00 0.00 O ATOM 706 OE2 GLU A 45 45.898 -6.280 13.292 1.00 0.00 O ATOM 707 OXT GLU A 45 50.907 -4.944 11.958 1.00 0.00 O ATOM 0 H GLU A 45 49.602 -1.743 12.144 1.00 0.00 H new ATOM 0 HA GLU A 45 48.718 -3.639 13.954 1.00 0.00 H new ATOM 0 HB2 GLU A 45 47.408 -2.781 12.049 1.00 0.00 H new ATOM 0 HB3 GLU A 45 48.532 -3.488 10.906 1.00 0.00 H new ATOM 0 HG2 GLU A 45 46.567 -4.872 10.935 1.00 0.00 H new ATOM 0 HG3 GLU A 45 47.857 -5.777 11.701 1.00 0.00 H new TER 714 GLU A 45