USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 246 hydrogens (11 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 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.0253 K(o=0.025,f=-1.9!) USER MOD Set 2.1: A 24 THR OG1 : rot -3:sc= 1.8 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.879 K(o=2.7,f=0.98) USER MOD Set 3.1: A 2 GLN : amide:sc= -9.39! C(o=-9.4!,f=-20!) USER MOD Set 3.2: A 101 BGC O4 : rot 170:sc= 0.00588 USER MOD Single : A 1 THR N :NH3+ 153:sc= 0.133 (180deg=0.00687) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0689 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.169 F(o=-1.1,f=-0.17) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.0164 K(o=0.016,f=-0.55) USER MOD Single : A 13 TYR OH : rot 110:sc= -0.0552 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0055 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -57:sc= -0.656! USER MOD Single : A 29 ASN :FLIP amide:sc=-0.000828 F(o=-1,f=-0.00083) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 157:sc= 0.361 USER MOD Single : A 101 BGC O2 : rot -31:sc= 0.052 USER MOD Single : A 101 BGC O3 : rot 149:sc= 0.0781 USER MOD Single : A 101 BGC O6 : rot 56:sc= 0.695 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.801 2.510 9.488 1.00 0.00 N ATOM 2 CA THR A 1 3.897 3.365 8.743 1.00 0.00 C ATOM 3 C THR A 1 4.258 3.289 7.251 1.00 0.00 C ATOM 4 O THR A 1 5.433 3.195 6.907 1.00 0.00 O ATOM 5 CB THR A 1 4.017 4.810 9.277 1.00 0.00 C ATOM 6 OG1 THR A 1 3.888 4.785 10.716 1.00 0.00 O ATOM 7 CG2 THR A 1 2.913 5.693 8.715 1.00 0.00 C ATOM 0 H1 THR A 1 4.896 2.868 10.460 1.00 0.00 H new ATOM 0 H2 THR A 1 4.423 1.542 9.511 1.00 0.00 H new ATOM 0 H3 THR A 1 5.734 2.506 9.028 1.00 0.00 H new ATOM 0 HA THR A 1 2.864 3.038 8.866 1.00 0.00 H new ATOM 0 HB THR A 1 4.983 5.213 8.973 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.964 5.697 11.067 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.021 6.704 9.107 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.983 5.716 7.628 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.942 5.292 9.007 1.00 0.00 H new ATOM 17 N GLN A 2 3.258 3.296 6.386 1.00 0.00 N ATOM 18 CA GLN A 2 3.473 3.153 4.965 1.00 0.00 C ATOM 19 C GLN A 2 3.622 4.513 4.297 1.00 0.00 C ATOM 20 O GLN A 2 2.739 5.379 4.400 1.00 0.00 O ATOM 21 CB GLN A 2 2.328 2.337 4.342 1.00 0.00 C ATOM 22 CG GLN A 2 2.519 1.882 2.881 1.00 0.00 C ATOM 23 CD GLN A 2 3.825 1.126 2.619 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.862 1.419 3.199 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.761 0.094 1.827 1.00 0.00 N ATOM 0 H GLN A 2 2.279 3.401 6.653 1.00 0.00 H new ATOM 0 HA GLN A 2 4.405 2.612 4.801 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.168 1.451 4.956 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.417 2.932 4.397 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.681 1.244 2.600 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.484 2.758 2.233 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.886 -0.132 1.354 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.586 -0.488 1.680 1.00 0.00 H new ATOM 34 N SER A 3 4.762 4.702 3.669 1.00 0.00 N ATOM 35 CA SER A 3 5.093 5.920 2.964 1.00 0.00 C ATOM 36 C SER A 3 4.166 6.204 1.767 1.00 0.00 C ATOM 37 O SER A 3 3.487 5.301 1.240 1.00 0.00 O ATOM 38 CB SER A 3 6.574 5.907 2.511 1.00 0.00 C ATOM 39 OG SER A 3 6.918 4.883 1.498 1.00 0.00 O ATOM 0 H SER A 3 5.500 3.998 3.634 1.00 0.00 H new ATOM 0 HA SER A 3 4.940 6.733 3.674 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.822 6.889 2.109 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.203 5.753 3.387 1.00 0.00 H new ATOM 44 N HIS A 4 4.146 7.467 1.352 1.00 0.00 N ATOM 45 CA HIS A 4 3.360 7.924 0.214 1.00 0.00 C ATOM 46 C HIS A 4 3.808 7.167 -1.040 1.00 0.00 C ATOM 47 O HIS A 4 5.009 7.094 -1.329 1.00 0.00 O ATOM 48 CB HIS A 4 3.550 9.446 0.035 1.00 0.00 C ATOM 49 CG HIS A 4 2.598 10.108 -0.935 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.358 9.755 -1.340 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 2.842 11.321 -1.519 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 0.883 10.751 -2.135 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 1.799 11.688 -2.229 1.00 0.00 N flip ATOM 0 H HIS A 4 4.682 8.209 1.802 1.00 0.00 H new ATOM 0 HA HIS A 4 2.301 7.727 0.384 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.442 9.925 1.008 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.571 9.631 -0.300 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.867 8.896 -1.094 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.754 11.890 -1.413 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.087 10.769 -2.610 1.00 0.00 H new ATOM 62 N TYR A 5 2.833 6.599 -1.751 1.00 0.00 N ATOM 63 CA TYR A 5 3.035 5.767 -2.952 1.00 0.00 C ATOM 64 C TYR A 5 3.420 4.326 -2.620 1.00 0.00 C ATOM 65 O TYR A 5 3.737 3.529 -3.507 1.00 0.00 O ATOM 66 CB TYR A 5 3.968 6.397 -4.020 1.00 0.00 C ATOM 67 CG TYR A 5 3.374 7.615 -4.698 1.00 0.00 C ATOM 68 CD1 TYR A 5 2.395 7.475 -5.670 1.00 0.00 C ATOM 69 CD2 TYR A 5 3.783 8.898 -4.365 1.00 0.00 C ATOM 70 CE1 TYR A 5 1.835 8.574 -6.283 1.00 0.00 C ATOM 71 CE2 TYR A 5 3.231 10.003 -4.978 1.00 0.00 C ATOM 72 CZ TYR A 5 2.256 9.833 -5.936 1.00 0.00 C ATOM 73 OH TYR A 5 1.685 10.934 -6.535 1.00 0.00 O ATOM 0 H TYR A 5 1.849 6.705 -1.505 1.00 0.00 H new ATOM 0 HA TYR A 5 2.053 5.730 -3.423 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.910 6.677 -3.549 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.200 5.647 -4.776 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.065 6.486 -5.952 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.546 9.034 -3.613 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.068 8.445 -7.033 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.561 10.995 -4.709 1.00 0.00 H new ATOM 0 HH TYR A 5 2.094 11.750 -6.178 1.00 0.00 H new ATOM 83 N GLY A 6 3.343 3.976 -1.359 1.00 0.00 N ATOM 84 CA GLY A 6 3.600 2.615 -0.966 1.00 0.00 C ATOM 85 C GLY A 6 2.353 1.776 -1.065 1.00 0.00 C ATOM 86 O GLY A 6 1.233 2.315 -0.969 1.00 0.00 O ATOM 0 H GLY A 6 3.107 4.609 -0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.378 2.191 -1.601 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.976 2.594 0.057 1.00 0.00 H new ATOM 90 N GLN A 7 2.520 0.482 -1.297 1.00 0.00 N ATOM 91 CA GLN A 7 1.400 -0.430 -1.361 1.00 0.00 C ATOM 92 C GLN A 7 0.840 -0.595 0.052 1.00 0.00 C ATOM 93 O GLN A 7 1.473 -1.194 0.894 1.00 0.00 O ATOM 94 CB GLN A 7 1.823 -1.795 -1.941 1.00 0.00 C ATOM 95 CG GLN A 7 0.650 -2.700 -2.340 1.00 0.00 C ATOM 96 CD GLN A 7 1.093 -4.075 -2.817 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.188 -4.243 -3.319 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.210 -5.040 -2.749 1.00 0.00 N ATOM 0 H GLN A 7 3.429 0.043 -1.444 1.00 0.00 H new ATOM 0 HA GLN A 7 0.636 -0.025 -2.024 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.451 -1.626 -2.816 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.435 -2.316 -1.205 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.018 -2.816 -1.487 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.077 -2.215 -3.130 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.700 -4.869 -2.322 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.433 -5.962 -3.123 1.00 0.00 H new ATOM 107 N CYS A 8 -0.330 -0.044 0.296 1.00 0.00 N ATOM 108 CA CYS A 8 -0.925 -0.022 1.642 1.00 0.00 C ATOM 109 C CYS A 8 -1.671 -1.292 1.981 1.00 0.00 C ATOM 110 O CYS A 8 -2.376 -1.355 2.982 1.00 0.00 O ATOM 111 CB CYS A 8 -1.843 1.178 1.806 1.00 0.00 C ATOM 112 SG CYS A 8 -3.168 1.291 0.563 1.00 0.00 S ATOM 0 H CYS A 8 -0.903 0.403 -0.420 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.092 0.057 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.295 1.141 2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.243 2.087 1.763 1.00 0.00 H new ATOM 117 N GLY A 9 -1.549 -2.283 1.153 1.00 0.00 N ATOM 118 CA GLY A 9 -2.131 -3.541 1.475 1.00 0.00 C ATOM 119 C GLY A 9 -3.335 -3.894 0.676 1.00 0.00 C ATOM 120 O GLY A 9 -4.414 -3.331 0.870 1.00 0.00 O ATOM 0 H GLY A 9 -1.057 -2.244 0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.380 -4.319 1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.400 -3.541 2.531 1.00 0.00 H new ATOM 124 N GLY A 10 -3.131 -4.758 -0.266 1.00 0.00 N ATOM 125 CA GLY A 10 -4.208 -5.360 -0.983 1.00 0.00 C ATOM 126 C GLY A 10 -4.436 -6.728 -0.410 1.00 0.00 C ATOM 127 O GLY A 10 -3.873 -7.044 0.651 1.00 0.00 O ATOM 0 H GLY A 10 -2.205 -5.068 -0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.110 -4.755 -0.896 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.970 -5.426 -2.045 1.00 0.00 H new ATOM 131 N ILE A 11 -5.191 -7.553 -1.088 1.00 0.00 N ATOM 132 CA ILE A 11 -5.409 -8.916 -0.634 1.00 0.00 C ATOM 133 C ILE A 11 -4.081 -9.681 -0.629 1.00 0.00 C ATOM 134 O ILE A 11 -3.434 -9.818 -1.659 1.00 0.00 O ATOM 135 CB ILE A 11 -6.448 -9.657 -1.524 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.817 -8.972 -1.424 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.546 -11.130 -1.140 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.883 -9.575 -2.317 1.00 0.00 C ATOM 0 H ILE A 11 -5.668 -7.312 -1.957 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.810 -8.873 0.379 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.112 -9.607 -2.560 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.158 -9.017 -0.390 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.702 -7.918 -1.676 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.279 -11.624 -1.777 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.574 -11.605 -1.269 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.855 -11.215 -0.098 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.819 -9.032 -2.184 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.567 -9.506 -3.358 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.031 -10.622 -2.052 1.00 0.00 H new ATOM 150 N GLY A 12 -3.650 -10.096 0.536 1.00 0.00 N ATOM 151 CA GLY A 12 -2.434 -10.859 0.635 1.00 0.00 C ATOM 152 C GLY A 12 -1.310 -10.041 1.207 1.00 0.00 C ATOM 153 O GLY A 12 -0.353 -10.585 1.763 1.00 0.00 O ATOM 0 H GLY A 12 -4.121 -9.919 1.423 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.603 -11.734 1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.152 -11.225 -0.352 1.00 0.00 H new ATOM 157 N TYR A 13 -1.426 -8.739 1.101 1.00 0.00 N ATOM 158 CA TYR A 13 -0.408 -7.848 1.593 1.00 0.00 C ATOM 159 C TYR A 13 -0.869 -7.325 2.940 1.00 0.00 C ATOM 160 O TYR A 13 -1.780 -6.497 3.015 1.00 0.00 O ATOM 161 CB TYR A 13 -0.181 -6.692 0.597 1.00 0.00 C ATOM 162 CG TYR A 13 1.014 -5.794 0.908 1.00 0.00 C ATOM 163 CD1 TYR A 13 2.182 -5.894 0.167 1.00 0.00 C ATOM 164 CD2 TYR A 13 0.982 -4.862 1.945 1.00 0.00 C ATOM 165 CE1 TYR A 13 3.274 -5.097 0.445 1.00 0.00 C ATOM 166 CE2 TYR A 13 2.066 -4.063 2.224 1.00 0.00 C ATOM 167 CZ TYR A 13 3.211 -4.186 1.471 1.00 0.00 C ATOM 168 OH TYR A 13 4.310 -3.411 1.764 1.00 0.00 O ATOM 0 H TYR A 13 -2.225 -8.271 0.673 1.00 0.00 H new ATOM 0 HA TYR A 13 0.542 -8.371 1.702 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.050 -7.113 -0.400 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.080 -6.077 0.568 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.238 -6.608 -0.642 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.087 -4.766 2.542 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.175 -5.189 -0.143 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.019 -3.344 3.029 1.00 0.00 H new ATOM 0 HH TYR A 13 4.131 -2.481 1.511 1.00 0.00 H new ATOM 178 N SER A 14 -0.281 -7.829 3.988 1.00 0.00 N ATOM 179 CA SER A 14 -0.684 -7.472 5.320 1.00 0.00 C ATOM 180 C SER A 14 0.423 -6.755 6.092 1.00 0.00 C ATOM 181 O SER A 14 0.380 -6.672 7.322 1.00 0.00 O ATOM 182 CB SER A 14 -1.096 -8.720 6.047 1.00 0.00 C ATOM 183 OG SER A 14 -2.153 -9.396 5.362 1.00 0.00 O ATOM 0 H SER A 14 0.489 -8.497 3.944 1.00 0.00 H new ATOM 0 HA SER A 14 -1.519 -6.775 5.249 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.239 -9.386 6.145 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.419 -8.465 7.057 1.00 0.00 H new ATOM 0 HG SER A 14 -2.399 -10.205 5.857 1.00 0.00 H new ATOM 189 N GLY A 15 1.411 -6.245 5.383 1.00 0.00 N ATOM 190 CA GLY A 15 2.487 -5.519 6.026 1.00 0.00 C ATOM 191 C GLY A 15 2.090 -4.093 6.357 1.00 0.00 C ATOM 192 O GLY A 15 1.076 -3.874 7.037 1.00 0.00 O ATOM 0 H GLY A 15 1.491 -6.319 4.369 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.778 -6.036 6.940 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.360 -5.510 5.373 1.00 0.00 H new ATOM 196 N PRO A 16 2.862 -3.098 5.905 1.00 0.00 N ATOM 197 CA PRO A 16 2.545 -1.699 6.139 1.00 0.00 C ATOM 198 C PRO A 16 1.227 -1.302 5.454 1.00 0.00 C ATOM 199 O PRO A 16 1.151 -1.132 4.236 1.00 0.00 O ATOM 200 CB PRO A 16 3.746 -0.939 5.563 1.00 0.00 C ATOM 201 CG PRO A 16 4.387 -1.888 4.618 1.00 0.00 C ATOM 202 CD PRO A 16 4.112 -3.262 5.145 1.00 0.00 C ATOM 0 HA PRO A 16 2.390 -1.475 7.194 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.429 -0.029 5.054 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.437 -0.639 6.350 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.981 -1.769 3.613 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.460 -1.705 4.552 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.998 -3.986 4.338 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.923 -3.618 5.780 1.00 0.00 H new ATOM 210 N THR A 17 0.201 -1.230 6.246 1.00 0.00 N ATOM 211 CA THR A 17 -1.121 -0.958 5.782 1.00 0.00 C ATOM 212 C THR A 17 -1.624 0.422 6.243 1.00 0.00 C ATOM 213 O THR A 17 -2.554 0.987 5.651 1.00 0.00 O ATOM 214 CB THR A 17 -2.071 -2.093 6.241 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.808 -2.415 7.620 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.872 -3.351 5.409 1.00 0.00 C ATOM 0 H THR A 17 0.263 -1.362 7.255 1.00 0.00 H new ATOM 0 HA THR A 17 -1.105 -0.927 4.693 1.00 0.00 H new ATOM 0 HB THR A 17 -3.095 -1.741 6.115 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.411 -3.132 7.909 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.553 -4.128 5.756 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.077 -3.130 4.361 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.844 -3.697 5.513 1.00 0.00 H new ATOM 224 N VAL A 18 -1.008 0.959 7.287 1.00 0.00 N ATOM 225 CA VAL A 18 -1.361 2.270 7.803 1.00 0.00 C ATOM 226 C VAL A 18 -0.517 3.323 7.101 1.00 0.00 C ATOM 227 O VAL A 18 0.711 3.350 7.251 1.00 0.00 O ATOM 228 CB VAL A 18 -1.138 2.370 9.341 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.523 3.749 9.869 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.921 1.290 10.068 1.00 0.00 C ATOM 0 H VAL A 18 -0.253 0.499 7.797 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.421 2.435 7.611 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.075 2.220 9.531 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.356 3.786 10.945 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.913 4.509 9.381 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.576 3.938 9.659 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.751 1.378 11.141 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.984 1.407 9.858 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.590 0.309 9.727 1.00 0.00 H new ATOM 240 N CYS A 19 -1.161 4.160 6.348 1.00 0.00 N ATOM 241 CA CYS A 19 -0.491 5.181 5.569 1.00 0.00 C ATOM 242 C CYS A 19 -0.085 6.377 6.423 1.00 0.00 C ATOM 243 O CYS A 19 -0.684 6.647 7.481 1.00 0.00 O ATOM 244 CB CYS A 19 -1.391 5.623 4.428 1.00 0.00 C ATOM 245 SG CYS A 19 -1.915 4.266 3.340 1.00 0.00 S ATOM 0 H CYS A 19 -2.176 4.162 6.249 1.00 0.00 H new ATOM 0 HA CYS A 19 0.426 4.750 5.166 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.276 6.107 4.842 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.867 6.371 3.833 1.00 0.00 H new ATOM 250 N ALA A 20 0.947 7.073 5.972 1.00 0.00 N ATOM 251 CA ALA A 20 1.473 8.251 6.646 1.00 0.00 C ATOM 252 C ALA A 20 0.481 9.420 6.621 1.00 0.00 C ATOM 253 O ALA A 20 -0.505 9.416 5.851 1.00 0.00 O ATOM 254 CB ALA A 20 2.791 8.666 6.009 1.00 0.00 C ATOM 0 H ALA A 20 1.449 6.833 5.117 1.00 0.00 H new ATOM 0 HA ALA A 20 1.638 7.988 7.691 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.179 9.548 6.518 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.510 7.851 6.096 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.630 8.896 4.956 1.00 0.00 H new ATOM 260 N SER A 21 0.756 10.410 7.436 1.00 0.00 N ATOM 261 CA SER A 21 -0.077 11.586 7.559 1.00 0.00 C ATOM 262 C SER A 21 -0.188 12.327 6.220 1.00 0.00 C ATOM 263 O SER A 21 0.823 12.739 5.632 1.00 0.00 O ATOM 264 CB SER A 21 0.502 12.503 8.633 1.00 0.00 C ATOM 265 OG SER A 21 0.624 11.816 9.880 1.00 0.00 O ATOM 0 H SER A 21 1.576 10.423 8.042 1.00 0.00 H new ATOM 0 HA SER A 21 -1.082 11.278 7.848 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.480 12.867 8.317 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.139 13.376 8.756 1.00 0.00 H new ATOM 0 HG SER A 21 0.999 12.423 10.552 1.00 0.00 H new ATOM 271 N GLY A 22 -1.397 12.445 5.727 1.00 0.00 N ATOM 272 CA GLY A 22 -1.630 13.135 4.486 1.00 0.00 C ATOM 273 C GLY A 22 -1.908 12.182 3.351 1.00 0.00 C ATOM 274 O GLY A 22 -2.260 12.601 2.245 1.00 0.00 O ATOM 0 H GLY A 22 -2.236 12.070 6.170 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.474 13.815 4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.760 13.745 4.242 1.00 0.00 H new ATOM 278 N THR A 23 -1.758 10.901 3.608 1.00 0.00 N ATOM 279 CA THR A 23 -1.981 9.919 2.586 1.00 0.00 C ATOM 280 C THR A 23 -3.118 8.999 2.978 1.00 0.00 C ATOM 281 O THR A 23 -3.378 8.775 4.180 1.00 0.00 O ATOM 282 CB THR A 23 -0.706 9.099 2.269 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.292 8.345 3.405 1.00 0.00 O ATOM 284 CG2 THR A 23 0.418 10.017 1.883 1.00 0.00 C ATOM 0 H THR A 23 -1.483 10.522 4.514 1.00 0.00 H new ATOM 0 HA THR A 23 -2.251 10.456 1.677 1.00 0.00 H new ATOM 0 HB THR A 23 -0.944 8.424 1.447 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.142 8.949 4.162 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.309 9.429 1.663 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.133 10.589 1.000 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.629 10.700 2.706 1.00 0.00 H new ATOM 292 N THR A 24 -3.803 8.504 2.000 1.00 0.00 N ATOM 293 CA THR A 24 -4.916 7.642 2.200 1.00 0.00 C ATOM 294 C THR A 24 -4.735 6.353 1.413 1.00 0.00 C ATOM 295 O THR A 24 -4.244 6.380 0.285 1.00 0.00 O ATOM 296 CB THR A 24 -6.210 8.363 1.774 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.057 8.938 0.446 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.561 9.461 2.767 1.00 0.00 C ATOM 0 H THR A 24 -3.598 8.693 1.019 1.00 0.00 H new ATOM 0 HA THR A 24 -4.986 7.386 3.257 1.00 0.00 H new ATOM 0 HB THR A 24 -7.016 7.630 1.755 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.143 8.785 0.126 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.477 9.959 2.450 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.708 9.025 3.755 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.749 10.187 2.809 1.00 0.00 H new ATOM 306 N CYS A 25 -5.100 5.247 2.003 1.00 0.00 N ATOM 307 CA CYS A 25 -4.959 3.961 1.361 1.00 0.00 C ATOM 308 C CYS A 25 -6.017 3.794 0.287 1.00 0.00 C ATOM 309 O CYS A 25 -7.210 3.653 0.579 1.00 0.00 O ATOM 310 CB CYS A 25 -5.051 2.824 2.381 1.00 0.00 C ATOM 311 SG CYS A 25 -4.869 1.156 1.659 1.00 0.00 S ATOM 0 H CYS A 25 -5.503 5.208 2.939 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.974 3.918 0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.280 2.966 3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.013 2.885 2.890 1.00 0.00 H new ATOM 316 N GLN A 26 -5.600 3.863 -0.941 1.00 0.00 N ATOM 317 CA GLN A 26 -6.490 3.719 -2.046 1.00 0.00 C ATOM 318 C GLN A 26 -6.310 2.364 -2.664 1.00 0.00 C ATOM 319 O GLN A 26 -5.234 2.052 -3.180 1.00 0.00 O ATOM 320 CB GLN A 26 -6.222 4.807 -3.084 1.00 0.00 C ATOM 321 CG GLN A 26 -6.367 6.213 -2.535 1.00 0.00 C ATOM 322 CD GLN A 26 -7.748 6.481 -1.983 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.750 5.913 -2.443 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.822 7.321 -1.001 1.00 0.00 N ATOM 0 H GLN A 26 -4.627 4.022 -1.203 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.516 3.819 -1.693 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.214 4.681 -3.479 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.910 4.679 -3.920 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.629 6.370 -1.749 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.150 6.932 -3.325 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.976 7.769 -0.649 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.726 7.535 -0.580 1.00 0.00 H new ATOM 333 N VAL A 27 -7.325 1.542 -2.574 1.00 0.00 N ATOM 334 CA VAL A 27 -7.294 0.235 -3.186 1.00 0.00 C ATOM 335 C VAL A 27 -7.463 0.414 -4.697 1.00 0.00 C ATOM 336 O VAL A 27 -8.571 0.642 -5.189 1.00 0.00 O ATOM 337 CB VAL A 27 -8.406 -0.690 -2.604 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.352 -2.078 -3.218 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.280 -0.783 -1.090 1.00 0.00 C ATOM 0 H VAL A 27 -8.191 1.756 -2.079 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.341 -0.249 -2.972 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.370 -0.248 -2.856 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.141 -2.696 -2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.494 -2.005 -4.296 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.383 -2.531 -3.009 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.063 -1.432 -0.699 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.305 -1.195 -0.831 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.382 0.211 -0.655 1.00 0.00 H new ATOM 349 N LEU A 28 -6.358 0.381 -5.403 1.00 0.00 N ATOM 350 CA LEU A 28 -6.326 0.629 -6.838 1.00 0.00 C ATOM 351 C LEU A 28 -6.747 -0.606 -7.612 1.00 0.00 C ATOM 352 O LEU A 28 -7.401 -0.521 -8.657 1.00 0.00 O ATOM 353 CB LEU A 28 -4.911 1.066 -7.250 1.00 0.00 C ATOM 354 CG LEU A 28 -4.423 2.400 -6.674 1.00 0.00 C ATOM 355 CD1 LEU A 28 -2.987 2.658 -7.073 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.292 3.534 -7.167 1.00 0.00 C ATOM 0 H LEU A 28 -5.443 0.180 -5.000 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.032 1.425 -7.073 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.210 0.286 -6.951 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.874 1.128 -8.338 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.486 2.343 -5.587 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.658 3.609 -6.655 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.354 1.856 -6.692 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.912 2.694 -8.160 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.934 4.475 -6.750 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.248 3.579 -8.255 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.322 3.367 -6.852 1.00 0.00 H new ATOM 368 N ASN A 29 -6.377 -1.732 -7.088 1.00 0.00 N ATOM 369 CA ASN A 29 -6.661 -3.024 -7.656 1.00 0.00 C ATOM 370 C ASN A 29 -6.902 -3.932 -6.465 1.00 0.00 C ATOM 371 O ASN A 29 -6.566 -3.537 -5.355 1.00 0.00 O ATOM 372 CB ASN A 29 -5.447 -3.553 -8.461 1.00 0.00 C ATOM 373 CG ASN A 29 -5.016 -2.694 -9.638 1.00 0.00 C ATOM 374 OD1 ASN A 29 -4.128 -1.768 -9.396 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 -5.465 -2.881 -10.763 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.847 -1.785 -6.218 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.510 -2.980 -8.338 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.601 -3.658 -7.782 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.685 -4.551 -8.830 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.158 -3.613 -10.920 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.146 -2.305 -11.542 1.00 0.00 H new ATOM 382 N PRO A 30 -7.477 -5.143 -6.639 1.00 0.00 N ATOM 383 CA PRO A 30 -7.762 -6.050 -5.514 1.00 0.00 C ATOM 384 C PRO A 30 -6.529 -6.361 -4.648 1.00 0.00 C ATOM 385 O PRO A 30 -6.638 -6.538 -3.424 1.00 0.00 O ATOM 386 CB PRO A 30 -8.264 -7.323 -6.196 1.00 0.00 C ATOM 387 CG PRO A 30 -8.822 -6.845 -7.485 1.00 0.00 C ATOM 388 CD PRO A 30 -7.930 -5.723 -7.921 1.00 0.00 C ATOM 0 HA PRO A 30 -8.475 -5.602 -4.822 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.456 -8.037 -6.352 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.022 -7.825 -5.595 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.836 -7.644 -8.226 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.850 -6.504 -7.364 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.093 -6.082 -8.520 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.466 -4.993 -8.527 1.00 0.00 H new ATOM 396 N TYR A 31 -5.364 -6.432 -5.255 1.00 0.00 N ATOM 397 CA TYR A 31 -4.177 -6.739 -4.493 1.00 0.00 C ATOM 398 C TYR A 31 -3.280 -5.509 -4.385 1.00 0.00 C ATOM 399 O TYR A 31 -2.505 -5.367 -3.435 1.00 0.00 O ATOM 400 CB TYR A 31 -3.411 -7.879 -5.164 1.00 0.00 C ATOM 401 CG TYR A 31 -4.257 -9.106 -5.438 1.00 0.00 C ATOM 402 CD1 TYR A 31 -4.459 -10.062 -4.470 1.00 0.00 C ATOM 403 CD2 TYR A 31 -4.856 -9.299 -6.673 1.00 0.00 C ATOM 404 CE1 TYR A 31 -5.234 -11.169 -4.708 1.00 0.00 C ATOM 405 CE2 TYR A 31 -5.633 -10.405 -6.922 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.815 -11.335 -5.936 1.00 0.00 C ATOM 407 OH TYR A 31 -6.594 -12.426 -6.173 1.00 0.00 O ATOM 0 H TYR A 31 -5.216 -6.284 -6.253 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.475 -7.044 -3.490 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.993 -7.520 -6.105 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.571 -8.163 -4.530 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.998 -9.939 -3.501 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.710 -8.567 -7.454 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.385 -11.904 -3.932 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.096 -10.539 -7.888 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.932 -12.393 -7.092 1.00 0.00 H new ATOM 417 N TYR A 32 -3.385 -4.614 -5.339 1.00 0.00 N ATOM 418 CA TYR A 32 -2.597 -3.411 -5.298 1.00 0.00 C ATOM 419 C TYR A 32 -3.361 -2.245 -4.674 1.00 0.00 C ATOM 420 O TYR A 32 -4.318 -1.737 -5.247 1.00 0.00 O ATOM 421 CB TYR A 32 -2.082 -3.053 -6.688 1.00 0.00 C ATOM 422 CG TYR A 32 -1.091 -1.919 -6.708 1.00 0.00 C ATOM 423 CD1 TYR A 32 -1.368 -0.730 -7.374 1.00 0.00 C ATOM 424 CD2 TYR A 32 0.136 -2.043 -6.072 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.446 0.289 -7.407 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.056 -1.023 -6.091 1.00 0.00 C ATOM 427 CZ TYR A 32 0.762 0.140 -6.763 1.00 0.00 C ATOM 428 OH TYR A 32 1.686 1.149 -6.811 1.00 0.00 O ATOM 0 H TYR A 32 -4.004 -4.697 -6.146 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.738 -3.607 -4.656 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.617 -3.935 -7.129 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.930 -2.790 -7.321 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.319 -0.606 -7.871 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.372 -2.959 -5.552 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.668 1.204 -7.936 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.002 -1.134 -5.582 1.00 0.00 H new ATOM 0 HH TYR A 32 2.484 0.887 -6.306 1.00 0.00 H new ATOM 438 N SER A 33 -2.907 -1.799 -3.555 1.00 0.00 N ATOM 439 CA SER A 33 -3.473 -0.656 -2.899 1.00 0.00 C ATOM 440 C SER A 33 -2.332 0.305 -2.663 1.00 0.00 C ATOM 441 O SER A 33 -1.238 -0.142 -2.411 1.00 0.00 O ATOM 442 CB SER A 33 -4.100 -1.084 -1.575 1.00 0.00 C ATOM 443 OG SER A 33 -5.038 -2.131 -1.764 1.00 0.00 O ATOM 0 H SER A 33 -2.122 -2.218 -3.057 1.00 0.00 H new ATOM 0 HA SER A 33 -4.255 -0.189 -3.498 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.319 -1.412 -0.889 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.593 -0.230 -1.111 1.00 0.00 H new ATOM 0 HG SER A 33 -5.150 -2.625 -0.925 1.00 0.00 H new ATOM 449 N GLN A 34 -2.558 1.579 -2.759 1.00 0.00 N ATOM 450 CA GLN A 34 -1.478 2.538 -2.620 1.00 0.00 C ATOM 451 C GLN A 34 -1.880 3.734 -1.773 1.00 0.00 C ATOM 452 O GLN A 34 -3.009 4.215 -1.864 1.00 0.00 O ATOM 453 CB GLN A 34 -0.978 2.951 -4.009 1.00 0.00 C ATOM 454 CG GLN A 34 -0.059 4.155 -4.043 1.00 0.00 C ATOM 455 CD GLN A 34 0.607 4.334 -5.381 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.081 4.973 -6.276 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.786 3.805 -5.521 1.00 0.00 N ATOM 0 H GLN A 34 -3.475 1.990 -2.933 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.656 2.062 -2.085 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.455 2.104 -4.454 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.842 3.158 -4.640 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.631 5.051 -3.802 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.704 4.047 -3.272 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.202 3.275 -4.755 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.296 3.920 -6.397 1.00 0.00 H new ATOM 466 N CYS A 35 -0.976 4.173 -0.911 1.00 0.00 N ATOM 467 CA CYS A 35 -1.222 5.344 -0.104 1.00 0.00 C ATOM 468 C CYS A 35 -1.042 6.581 -0.940 1.00 0.00 C ATOM 469 O CYS A 35 0.088 6.937 -1.320 1.00 0.00 O ATOM 470 CB CYS A 35 -0.285 5.425 1.095 1.00 0.00 C ATOM 471 SG CYS A 35 -0.298 3.969 2.160 1.00 0.00 S ATOM 0 H CYS A 35 -0.069 3.733 -0.757 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.244 5.271 0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.731 5.586 0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.554 6.297 1.691 1.00 0.00 H new ATOM 476 N LEU A 36 -2.122 7.199 -1.245 1.00 0.00 N ATOM 477 CA LEU A 36 -2.143 8.390 -2.001 1.00 0.00 C ATOM 478 C LEU A 36 -2.516 9.495 -1.080 1.00 0.00 C ATOM 479 O LEU A 36 -1.689 10.364 -0.845 1.00 0.00 O ATOM 480 CB LEU A 36 -3.114 8.276 -3.176 1.00 0.00 C ATOM 481 CG LEU A 36 -2.729 7.236 -4.236 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.814 7.096 -5.275 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.419 7.623 -4.902 1.00 0.00 C ATOM 484 OXT LEU A 36 -3.604 9.433 -0.484 1.00 0.00 O ATOM 0 H LEU A 36 -3.048 6.876 -0.964 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.163 8.587 -2.436 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.102 8.029 -2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.195 9.251 -3.657 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.605 6.275 -3.737 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.516 6.353 -6.014 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.739 6.779 -4.794 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.972 8.055 -5.768 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.158 6.876 -5.652 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.528 8.596 -5.381 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.630 7.675 -4.151 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C2 BGC A 101 7.271 2.616 0.830 1.00 0.00 C HETATM 498 C3 BGC A 101 7.074 1.187 1.272 1.00 0.00 C HETATM 499 C4 BGC A 101 7.934 0.927 2.496 1.00 0.00 C HETATM 500 C5 BGC A 101 7.516 1.915 3.602 1.00 0.00 C HETATM 501 C6 BGC A 101 8.409 1.861 4.810 1.00 0.00 C HETATM 502 C1 BGC A 101 6.789 3.552 1.933 1.00 0.00 C HETATM 503 O2 BGC A 101 6.583 2.849 -0.370 1.00 0.00 O HETATM 504 O3 BGC A 101 7.394 0.304 0.215 1.00 0.00 O HETATM 505 O4 BGC A 101 7.728 -0.411 2.935 1.00 0.00 O HETATM 506 O5 BGC A 101 7.571 3.296 3.112 1.00 0.00 O HETATM 507 O6 BGC A 101 8.018 2.847 5.756 1.00 0.00 O HETATM 0 H6C2 BGC A 101 8.359 0.871 5.264 1.00 0.00 H new HETATM 0 H6C1 BGC A 101 9.445 2.023 4.513 1.00 0.00 H new HETATM 0 HD BGC A 101 8.393 -0.637 3.619 1.00 0.00 H new HETATM 0 HC BGC A 101 7.745 -0.533 0.583 1.00 0.00 H new HETATM 0 HB BGC A 101 6.556 2.023 -0.897 1.00 0.00 H new HETATM 0 H6 BGC A 101 7.074 2.722 5.987 1.00 0.00 H new HETATM 0 H5 BGC A 101 6.505 1.619 3.880 1.00 0.00 H new HETATM 0 H4 BGC A 101 8.989 1.064 2.260 1.00 0.00 H new HETATM 0 H3 BGC A 101 6.031 1.016 1.537 1.00 0.00 H new HETATM 0 H2 BGC A 101 8.329 2.805 0.648 1.00 0.00 H new