USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 282 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 17 THR OG1 : rot -120:sc= 1.49 USER MOD Set 1.2: A 19 THR OG1 : rot 27:sc= 0.035 USER MOD Single : A 2 THR OG1 : rot -19:sc= 0.322 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 26:sc= 0.0259 USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= -0.059 (180deg=-0.26) USER MOD Single : A 22 SER OG : rot 28:sc= 0.0989 USER MOD Single : A 23 ASN : amide:sc= -0.0747 X(o=-0.075,f=-0.071) USER MOD Single : A 26 TYR OH : rot 130:sc= -0.742 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.705 0.095 7.595 1.00 1.13 N ATOM 11 CA THR A 2 0.150 -0.065 6.262 1.00 0.62 C ATOM 12 C THR A 2 1.114 -0.819 5.352 1.00 0.47 C ATOM 13 O THR A 2 1.142 -0.606 4.144 1.00 0.51 O ATOM 14 CB THR A 2 -0.202 1.302 5.640 1.00 0.67 C ATOM 15 OG1 THR A 2 0.844 2.250 5.904 1.00 1.13 O ATOM 16 CG2 THR A 2 -1.521 1.825 6.188 1.00 1.00 C ATOM 0 HA THR A 2 -0.765 -0.649 6.358 1.00 0.62 H new ATOM 0 HB THR A 2 -0.304 1.168 4.563 1.00 0.67 H new ATOM 0 HG1 THR A 2 1.390 1.934 6.654 1.00 1.13 H new ATOM 0 HG21 THR A 2 -1.747 2.790 5.734 1.00 1.00 H new ATOM 0 HG22 THR A 2 -2.318 1.119 5.954 1.00 1.00 H new ATOM 0 HG23 THR A 2 -1.445 1.942 7.269 1.00 1.00 H new ATOM 24 N THR A 3 1.903 -1.710 5.941 1.00 0.58 N ATOM 25 CA THR A 3 2.852 -2.502 5.178 1.00 0.55 C ATOM 26 C THR A 3 2.133 -3.593 4.386 1.00 0.43 C ATOM 27 O THR A 3 1.425 -4.430 4.951 1.00 0.53 O ATOM 28 CB THR A 3 3.917 -3.129 6.101 1.00 0.70 C ATOM 29 OG1 THR A 3 4.556 -2.092 6.858 1.00 1.12 O ATOM 30 CG2 THR A 3 4.963 -3.894 5.299 1.00 0.98 C ATOM 0 H THR A 3 1.902 -1.900 6.943 1.00 0.58 H new ATOM 0 HA THR A 3 3.354 -1.836 4.477 1.00 0.55 H new ATOM 0 HB THR A 3 3.422 -3.833 6.770 1.00 0.70 H new ATOM 0 HG1 THR A 3 5.232 -2.487 7.447 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.699 -4.324 5.978 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.478 -4.692 4.737 1.00 0.98 H new ATOM 0 HG23 THR A 3 5.461 -3.214 4.608 1.00 0.98 H new ATOM 38 N CYS A 4 2.316 -3.565 3.077 1.00 0.39 N ATOM 39 CA CYS A 4 1.626 -4.466 2.170 1.00 0.45 C ATOM 40 C CYS A 4 2.639 -5.277 1.366 1.00 0.38 C ATOM 41 O CYS A 4 3.793 -4.873 1.227 1.00 0.51 O ATOM 42 CB CYS A 4 0.725 -3.639 1.245 1.00 0.73 C ATOM 43 SG CYS A 4 0.004 -4.554 -0.154 1.00 1.01 S ATOM 0 H CYS A 4 2.949 -2.915 2.612 1.00 0.39 H new ATOM 0 HA CYS A 4 1.011 -5.167 2.734 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.086 -3.215 1.838 1.00 0.73 H new ATOM 0 HB3 CYS A 4 1.304 -2.803 0.852 1.00 0.73 H new ATOM 48 N TYR A 5 2.225 -6.427 0.856 1.00 0.47 N ATOM 49 CA TYR A 5 3.113 -7.255 0.055 1.00 0.50 C ATOM 50 C TYR A 5 2.438 -7.707 -1.232 1.00 0.61 C ATOM 51 O TYR A 5 1.363 -8.308 -1.206 1.00 0.85 O ATOM 52 CB TYR A 5 3.581 -8.487 0.836 1.00 0.58 C ATOM 53 CG TYR A 5 4.494 -8.186 2.008 1.00 0.56 C ATOM 54 CD1 TYR A 5 5.835 -7.883 1.804 1.00 0.59 C ATOM 55 CD2 TYR A 5 4.015 -8.192 3.314 1.00 0.63 C ATOM 56 CE1 TYR A 5 6.671 -7.593 2.865 1.00 0.66 C ATOM 57 CE2 TYR A 5 4.846 -7.906 4.379 1.00 0.69 C ATOM 58 CZ TYR A 5 6.169 -7.663 4.165 1.00 0.70 C ATOM 59 OH TYR A 5 7.004 -7.310 5.204 1.00 0.81 O ATOM 0 H TYR A 5 1.286 -6.806 0.981 1.00 0.47 H new ATOM 0 HA TYR A 5 3.978 -6.640 -0.193 1.00 0.50 H new ATOM 0 HB2 TYR A 5 2.705 -9.021 1.204 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.100 -9.158 0.152 1.00 0.58 H new ATOM 0 HD1 TYR A 5 6.230 -7.874 0.799 1.00 0.59 H new ATOM 0 HD2 TYR A 5 2.976 -8.424 3.498 1.00 0.63 H new ATOM 0 HE1 TYR A 5 7.700 -7.316 2.690 1.00 0.66 H new ATOM 0 HE2 TYR A 5 4.447 -7.875 5.382 1.00 0.69 H new ATOM 0 HH TYR A 5 6.526 -7.404 6.054 1.00 0.81 H new ATOM 69 N CYS A 6 3.074 -7.412 -2.350 1.00 0.51 N ATOM 70 CA CYS A 6 2.645 -7.936 -3.635 1.00 0.62 C ATOM 71 C CYS A 6 3.532 -9.109 -4.009 1.00 0.70 C ATOM 72 O CYS A 6 4.609 -8.929 -4.585 1.00 0.69 O ATOM 73 CB CYS A 6 2.711 -6.858 -4.719 1.00 0.61 C ATOM 74 SG CYS A 6 1.488 -5.522 -4.518 1.00 1.20 S ATOM 0 H CYS A 6 3.895 -6.808 -2.395 1.00 0.51 H new ATOM 0 HA CYS A 6 1.609 -8.264 -3.556 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.710 -6.423 -4.723 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.564 -7.327 -5.692 1.00 0.61 H new ATOM 79 N GLY A 7 3.094 -10.306 -3.644 1.00 0.85 N ATOM 80 CA GLY A 7 3.914 -11.478 -3.836 1.00 0.97 C ATOM 81 C GLY A 7 5.075 -11.490 -2.869 1.00 0.93 C ATOM 82 O GLY A 7 4.935 -11.913 -1.722 1.00 1.01 O ATOM 0 H GLY A 7 2.184 -10.483 -3.218 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.311 -12.375 -3.697 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.288 -11.501 -4.860 1.00 0.97 H new ATOM 86 N LYS A 8 6.216 -11.001 -3.321 1.00 0.91 N ATOM 87 CA LYS A 8 7.384 -10.893 -2.473 1.00 0.94 C ATOM 88 C LYS A 8 7.854 -9.445 -2.401 1.00 0.79 C ATOM 89 O LYS A 8 8.808 -9.127 -1.695 1.00 0.86 O ATOM 90 CB LYS A 8 8.506 -11.796 -2.993 1.00 1.16 C ATOM 91 CG LYS A 8 8.111 -13.261 -3.077 1.00 1.65 C ATOM 92 CD LYS A 8 9.223 -14.109 -3.663 1.00 2.18 C ATOM 93 CE LYS A 8 8.780 -15.550 -3.846 1.00 3.07 C ATOM 94 NZ LYS A 8 9.831 -16.377 -4.481 1.00 3.65 N ATOM 0 H LYS A 8 6.356 -10.671 -4.276 1.00 0.91 H new ATOM 0 HA LYS A 8 7.116 -11.220 -1.468 1.00 0.94 H new ATOM 0 HB2 LYS A 8 8.811 -11.452 -3.981 1.00 1.16 H new ATOM 0 HB3 LYS A 8 9.373 -11.698 -2.340 1.00 1.16 H new ATOM 0 HG2 LYS A 8 7.860 -13.628 -2.082 1.00 1.65 H new ATOM 0 HG3 LYS A 8 7.215 -13.362 -3.690 1.00 1.65 H new ATOM 0 HD2 LYS A 8 9.530 -13.696 -4.624 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.093 -14.074 -3.008 1.00 2.18 H new ATOM 0 HE2 LYS A 8 8.520 -15.975 -2.877 1.00 3.07 H new ATOM 0 HE3 LYS A 8 7.878 -15.577 -4.458 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 9.488 -17.353 -4.587 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 10.061 -15.987 -5.417 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 10.683 -16.373 -3.885 1.00 3.65 H new ATOM 108 N THR A 9 7.173 -8.567 -3.129 1.00 0.66 N ATOM 109 CA THR A 9 7.546 -7.162 -3.164 1.00 0.55 C ATOM 110 C THR A 9 6.874 -6.396 -2.026 1.00 0.42 C ATOM 111 O THR A 9 5.659 -6.489 -1.839 1.00 0.42 O ATOM 112 CB THR A 9 7.157 -6.519 -4.507 1.00 0.55 C ATOM 113 OG1 THR A 9 7.510 -7.394 -5.587 1.00 0.72 O ATOM 114 CG2 THR A 9 7.861 -5.186 -4.682 1.00 0.50 C ATOM 0 H THR A 9 6.362 -8.805 -3.701 1.00 0.66 H new ATOM 0 HA THR A 9 8.628 -7.108 -3.046 1.00 0.55 H new ATOM 0 HB THR A 9 6.080 -6.352 -4.512 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.258 -6.980 -6.439 1.00 0.72 H new ATOM 0 HG21 THR A 9 7.574 -4.746 -5.637 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.575 -4.515 -3.872 1.00 0.50 H new ATOM 0 HG23 THR A 9 8.940 -5.339 -4.663 1.00 0.50 H new ATOM 122 N ILE A 10 7.663 -5.641 -1.272 1.00 0.39 N ATOM 123 CA ILE A 10 7.142 -4.887 -0.138 1.00 0.32 C ATOM 124 C ILE A 10 6.609 -3.516 -0.567 1.00 0.24 C ATOM 125 O ILE A 10 7.359 -2.628 -1.003 1.00 0.31 O ATOM 126 CB ILE A 10 8.204 -4.728 0.978 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.712 -3.760 2.062 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.538 -4.276 0.395 1.00 0.56 C ATOM 129 CD1 ILE A 10 8.671 -3.606 3.223 1.00 1.06 C ATOM 0 H ILE A 10 8.666 -5.534 -1.425 1.00 0.39 H new ATOM 0 HA ILE A 10 6.309 -5.462 0.266 1.00 0.32 H new ATOM 0 HB ILE A 10 8.359 -5.700 1.446 1.00 0.46 H new ATOM 0 HG12 ILE A 10 7.540 -2.782 1.612 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.751 -4.110 2.440 1.00 0.64 H new ATOM 0 HG21 ILE A 10 10.269 -4.171 1.197 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.891 -5.016 -0.323 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.410 -3.317 -0.107 1.00 0.56 H new ATOM 0 HD11 ILE A 10 8.255 -2.907 3.948 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.824 -4.574 3.699 1.00 1.06 H new ATOM 0 HD13 ILE A 10 9.625 -3.226 2.859 1.00 1.06 H new ATOM 141 N GLY A 11 5.303 -3.358 -0.437 1.00 0.22 N ATOM 142 CA GLY A 11 4.650 -2.124 -0.801 1.00 0.32 C ATOM 143 C GLY A 11 3.902 -1.526 0.369 1.00 0.28 C ATOM 144 O GLY A 11 3.995 -2.024 1.491 1.00 0.36 O ATOM 0 H GLY A 11 4.675 -4.078 -0.079 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.392 -1.412 -1.162 1.00 0.32 H new ATOM 0 HA3 GLY A 11 3.957 -2.307 -1.622 1.00 0.32 H new ATOM 148 N ILE A 12 3.172 -0.460 0.121 1.00 0.25 N ATOM 149 CA ILE A 12 2.431 0.209 1.172 1.00 0.25 C ATOM 150 C ILE A 12 0.965 0.358 0.771 1.00 0.22 C ATOM 151 O ILE A 12 0.641 0.719 -0.367 1.00 0.22 O ATOM 152 CB ILE A 12 3.083 1.578 1.519 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.398 2.260 2.719 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.092 2.493 0.307 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.192 3.115 2.366 1.00 0.29 C ATOM 0 H ILE A 12 3.075 -0.036 -0.802 1.00 0.25 H new ATOM 0 HA ILE A 12 2.466 -0.401 2.075 1.00 0.25 H new ATOM 0 HB ILE A 12 4.114 1.380 1.810 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.086 1.491 3.426 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.131 2.884 3.230 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.552 3.445 0.573 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.661 2.026 -0.497 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.069 2.666 -0.026 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.778 3.553 3.274 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.497 3.910 1.686 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.435 2.496 1.884 1.00 0.29 H new ATOM 167 N TYR A 13 0.088 0.040 1.709 1.00 0.24 N ATOM 168 CA TYR A 13 -1.345 0.049 1.479 1.00 0.23 C ATOM 169 C TYR A 13 -1.923 1.453 1.652 1.00 0.21 C ATOM 170 O TYR A 13 -2.072 1.947 2.772 1.00 0.26 O ATOM 171 CB TYR A 13 -2.007 -0.944 2.440 1.00 0.28 C ATOM 172 CG TYR A 13 -3.516 -0.872 2.483 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.261 -1.066 1.327 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.193 -0.604 3.666 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.639 -1.001 1.349 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.573 -0.536 3.693 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.285 -0.741 2.592 1.00 0.64 C ATOM 178 OH TYR A 13 -7.656 -0.670 2.556 1.00 0.80 O ATOM 0 H TYR A 13 0.353 -0.233 2.656 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.547 -0.253 0.452 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.713 -1.954 2.156 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.620 -0.770 3.444 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.754 -1.271 0.396 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.634 -0.447 4.576 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -6.214 -1.144 0.446 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -6.078 -0.313 4.621 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.991 -1.198 1.802 1.00 0.80 H new ATOM 188 N TRP A 14 -2.230 2.091 0.535 1.00 0.20 N ATOM 189 CA TRP A 14 -2.834 3.411 0.545 1.00 0.20 C ATOM 190 C TRP A 14 -4.352 3.311 0.587 1.00 0.21 C ATOM 191 O TRP A 14 -5.003 3.094 -0.437 1.00 0.27 O ATOM 192 CB TRP A 14 -2.400 4.215 -0.680 1.00 0.23 C ATOM 193 CG TRP A 14 -0.992 4.709 -0.604 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.116 4.118 -1.136 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.540 5.900 0.047 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.231 4.872 -0.856 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.854 5.969 -0.129 1.00 0.31 C ATOM 198 CE3 TRP A 14 -1.178 6.918 0.763 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.619 7.013 0.385 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.419 7.954 1.270 1.00 0.45 C ATOM 201 CH2 TRP A 14 0.967 7.993 1.079 1.00 0.47 C ATOM 0 H TRP A 14 -2.069 1.711 -0.398 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.492 3.927 1.442 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.511 3.594 -1.569 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.069 5.067 -0.801 1.00 0.23 H new ATOM 0 HD1 TRP A 14 0.117 3.194 -1.695 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.184 4.650 -1.143 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.247 6.894 0.917 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.689 7.047 0.240 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.902 8.746 1.822 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.534 8.816 1.489 1.00 0.47 H new ATOM 212 N PHE A 15 -4.907 3.451 1.776 1.00 0.32 N ATOM 213 CA PHE A 15 -6.349 3.424 1.954 1.00 0.38 C ATOM 214 C PHE A 15 -6.926 4.816 1.733 1.00 0.41 C ATOM 215 O PHE A 15 -6.696 5.729 2.529 1.00 0.57 O ATOM 216 CB PHE A 15 -6.696 2.909 3.357 1.00 0.46 C ATOM 217 CG PHE A 15 -8.164 2.927 3.682 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.994 1.912 3.232 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.718 3.959 4.424 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.343 1.924 3.518 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.067 3.975 4.712 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.870 2.959 4.304 1.00 0.75 C ATOM 0 H PHE A 15 -4.379 3.585 2.638 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.788 2.747 1.221 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.327 1.888 3.457 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.166 3.513 4.093 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.579 1.102 2.650 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.086 4.759 4.780 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.987 1.144 3.140 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.487 4.801 5.266 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.913 2.948 4.584 1.00 0.75 H new ATOM 232 N GLY A 16 -7.653 4.986 0.639 1.00 0.50 N ATOM 233 CA GLY A 16 -8.298 6.256 0.379 1.00 0.60 C ATOM 234 C GLY A 16 -7.810 6.931 -0.890 1.00 0.65 C ATOM 235 O GLY A 16 -8.052 8.121 -1.092 1.00 1.07 O ATOM 0 H GLY A 16 -7.808 4.270 -0.071 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.375 6.101 0.308 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.127 6.922 1.225 1.00 0.60 H new ATOM 239 N THR A 17 -7.119 6.188 -1.740 1.00 0.46 N ATOM 240 CA THR A 17 -6.685 6.716 -3.025 1.00 0.47 C ATOM 241 C THR A 17 -6.568 5.598 -4.054 1.00 0.50 C ATOM 242 O THR A 17 -6.237 4.460 -3.722 1.00 0.57 O ATOM 243 CB THR A 17 -5.340 7.484 -2.930 1.00 0.48 C ATOM 244 OG1 THR A 17 -4.924 7.913 -4.238 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.244 6.631 -2.306 1.00 0.47 C ATOM 0 H THR A 17 -6.847 5.221 -1.565 1.00 0.46 H new ATOM 0 HA THR A 17 -7.448 7.427 -3.343 1.00 0.47 H new ATOM 0 HB THR A 17 -5.503 8.350 -2.288 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.052 7.520 -4.449 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.319 7.205 -2.258 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.541 6.336 -1.300 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.086 5.740 -2.913 1.00 0.47 H new ATOM 253 N LYS A 18 -6.873 5.937 -5.298 1.00 0.58 N ATOM 254 CA LYS A 18 -6.774 5.008 -6.411 1.00 0.69 C ATOM 255 C LYS A 18 -5.449 5.222 -7.141 1.00 0.64 C ATOM 256 O LYS A 18 -5.059 4.441 -8.016 1.00 0.71 O ATOM 257 CB LYS A 18 -7.959 5.225 -7.360 1.00 0.91 C ATOM 258 CG LYS A 18 -7.976 4.301 -8.564 1.00 1.70 C ATOM 259 CD LYS A 18 -8.119 2.844 -8.154 1.00 2.32 C ATOM 260 CE LYS A 18 -8.072 1.922 -9.360 1.00 3.29 C ATOM 261 NZ LYS A 18 -9.107 2.277 -10.365 1.00 3.98 N ATOM 0 H LYS A 18 -7.197 6.867 -5.563 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.803 3.983 -6.043 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -8.885 5.091 -6.801 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -7.944 6.257 -7.710 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -8.800 4.576 -9.222 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -7.056 4.430 -9.134 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -7.321 2.580 -7.461 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -9.061 2.704 -7.624 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -7.085 1.975 -9.820 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -8.218 0.892 -9.036 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -9.206 1.501 -11.050 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -10.017 2.434 -9.886 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -8.824 3.145 -10.863 1.00 3.98 H new ATOM 275 N THR A 19 -4.751 6.282 -6.765 1.00 0.62 N ATOM 276 CA THR A 19 -3.498 6.631 -7.406 1.00 0.69 C ATOM 277 C THR A 19 -2.342 6.607 -6.416 1.00 0.60 C ATOM 278 O THR A 19 -2.486 7.032 -5.266 1.00 0.89 O ATOM 279 CB THR A 19 -3.584 8.023 -8.058 1.00 0.84 C ATOM 280 OG1 THR A 19 -4.222 8.949 -7.164 1.00 1.60 O ATOM 281 CG2 THR A 19 -4.351 7.955 -9.366 1.00 1.50 C ATOM 0 H THR A 19 -5.034 6.915 -6.017 1.00 0.62 H new ATOM 0 HA THR A 19 -3.313 5.884 -8.178 1.00 0.69 H new ATOM 0 HB THR A 19 -2.571 8.368 -8.267 1.00 0.84 H new ATOM 0 HG1 THR A 19 -4.078 8.662 -6.238 1.00 1.60 H new ATOM 0 HG21 THR A 19 -4.401 8.949 -9.811 1.00 1.50 H new ATOM 0 HG22 THR A 19 -3.843 7.276 -10.051 1.00 1.50 H new ATOM 0 HG23 THR A 19 -5.361 7.591 -9.177 1.00 1.50 H new ATOM 289 N CYS A 20 -1.205 6.091 -6.859 1.00 0.60 N ATOM 290 CA CYS A 20 -0.003 6.104 -6.049 1.00 0.62 C ATOM 291 C CYS A 20 0.597 7.498 -6.044 1.00 0.52 C ATOM 292 O CYS A 20 0.774 8.101 -7.106 1.00 0.65 O ATOM 293 CB CYS A 20 1.023 5.107 -6.587 1.00 0.87 C ATOM 294 SG CYS A 20 0.459 3.378 -6.562 1.00 0.91 S ATOM 0 H CYS A 20 -1.093 5.659 -7.776 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.269 5.816 -5.032 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.278 5.380 -7.611 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.937 5.189 -5.999 1.00 0.87 H new ATOM 299 N PRO A 21 0.891 8.038 -4.852 1.00 0.45 N ATOM 300 CA PRO A 21 1.545 9.342 -4.717 1.00 0.56 C ATOM 301 C PRO A 21 2.890 9.351 -5.440 1.00 0.71 C ATOM 302 O PRO A 21 3.903 8.885 -4.911 1.00 0.82 O ATOM 303 CB PRO A 21 1.723 9.504 -3.202 1.00 0.62 C ATOM 304 CG PRO A 21 0.732 8.569 -2.592 1.00 0.51 C ATOM 305 CD PRO A 21 0.609 7.419 -3.549 1.00 0.49 C ATOM 0 HA PRO A 21 0.970 10.156 -5.158 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.739 9.256 -2.896 1.00 0.62 H new ATOM 0 HB3 PRO A 21 1.538 10.532 -2.891 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.068 8.228 -1.613 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.230 9.060 -2.446 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.319 6.625 -3.318 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.386 6.975 -3.520 1.00 0.49 H new ATOM 313 N SER A 22 2.887 9.875 -6.660 1.00 0.99 N ATOM 314 CA SER A 22 4.047 9.825 -7.536 1.00 1.26 C ATOM 315 C SER A 22 5.068 10.899 -7.167 1.00 1.32 C ATOM 316 O SER A 22 5.512 11.683 -8.009 1.00 1.83 O ATOM 317 CB SER A 22 3.587 9.977 -8.982 1.00 1.68 C ATOM 318 OG SER A 22 2.594 9.012 -9.288 1.00 2.07 O ATOM 0 H SER A 22 2.080 10.346 -7.068 1.00 0.99 H new ATOM 0 HA SER A 22 4.542 8.862 -7.416 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.190 10.980 -9.141 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.436 9.860 -9.655 1.00 1.68 H new ATOM 0 HG SER A 22 2.107 8.773 -8.472 1.00 2.07 H new ATOM 324 N ASN A 23 5.421 10.918 -5.894 1.00 1.04 N ATOM 325 CA ASN A 23 6.405 11.845 -5.362 1.00 1.20 C ATOM 326 C ASN A 23 7.307 11.126 -4.373 1.00 1.07 C ATOM 327 O ASN A 23 8.211 11.720 -3.788 1.00 1.27 O ATOM 328 CB ASN A 23 5.704 13.009 -4.657 1.00 1.39 C ATOM 329 CG ASN A 23 4.823 12.538 -3.515 1.00 1.32 C ATOM 330 OD1 ASN A 23 3.643 12.246 -3.709 1.00 1.83 O ATOM 331 ND2 ASN A 23 5.381 12.475 -2.316 1.00 1.61 N ATOM 0 H ASN A 23 5.030 10.286 -5.195 1.00 1.04 H new ATOM 0 HA ASN A 23 7.004 12.233 -6.186 1.00 1.20 H new ATOM 0 HB2 ASN A 23 6.452 13.704 -4.275 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.099 13.558 -5.379 1.00 1.39 H new ATOM 0 HD21 ASN A 23 4.829 12.176 -1.512 1.00 1.61 H new ATOM 0 HD22 ASN A 23 6.363 12.725 -2.196 1.00 1.61 H new ATOM 338 N ARG A 24 7.050 9.839 -4.189 1.00 0.95 N ATOM 339 CA ARG A 24 7.735 9.064 -3.175 1.00 1.02 C ATOM 340 C ARG A 24 8.795 8.168 -3.800 1.00 1.13 C ATOM 341 O ARG A 24 9.933 8.128 -3.340 1.00 1.71 O ATOM 342 CB ARG A 24 6.726 8.215 -2.410 1.00 1.06 C ATOM 343 CG ARG A 24 7.252 7.660 -1.101 1.00 1.42 C ATOM 344 CD ARG A 24 7.064 8.646 0.045 1.00 1.41 C ATOM 345 NE ARG A 24 7.890 9.847 -0.082 1.00 2.03 N ATOM 346 CZ ARG A 24 7.574 11.022 0.464 1.00 2.71 C ATOM 347 NH1 ARG A 24 6.422 11.166 1.114 1.00 3.19 N ATOM 348 NH2 ARG A 24 8.400 12.052 0.348 1.00 3.39 N ATOM 0 H ARG A 24 6.368 9.311 -4.734 1.00 0.95 H new ATOM 0 HA ARG A 24 8.229 9.752 -2.489 1.00 1.02 H new ATOM 0 HB2 ARG A 24 5.840 8.817 -2.207 1.00 1.06 H new ATOM 0 HB3 ARG A 24 6.410 7.386 -3.043 1.00 1.06 H new ATOM 0 HG2 ARG A 24 6.737 6.728 -0.868 1.00 1.42 H new ATOM 0 HG3 ARG A 24 8.310 7.421 -1.206 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.015 8.939 0.095 1.00 1.41 H new ATOM 0 HD3 ARG A 24 7.301 8.149 0.985 1.00 1.41 H new ATOM 0 HE ARG A 24 8.755 9.782 -0.618 1.00 2.03 H new ATOM 0 HH11 ARG A 24 5.780 10.377 1.195 1.00 3.19 H new ATOM 0 HH12 ARG A 24 6.181 12.065 1.531 1.00 3.19 H new ATOM 0 HH21 ARG A 24 9.279 11.947 -0.159 1.00 3.39 H new ATOM 0 HH22 ARG A 24 8.157 12.950 0.766 1.00 3.39 H new ATOM 362 N GLY A 25 8.420 7.471 -4.863 1.00 0.93 N ATOM 363 CA GLY A 25 9.335 6.544 -5.503 1.00 1.10 C ATOM 364 C GLY A 25 8.676 5.222 -5.859 1.00 0.81 C ATOM 365 O GLY A 25 9.359 4.240 -6.146 1.00 0.78 O ATOM 0 H GLY A 25 7.498 7.530 -5.295 1.00 0.93 H new ATOM 0 HA2 GLY A 25 9.735 7.001 -6.408 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.180 6.357 -4.840 1.00 1.10 H new ATOM 369 N TYR A 26 7.348 5.196 -5.836 1.00 0.71 N ATOM 370 CA TYR A 26 6.593 3.992 -6.161 1.00 0.50 C ATOM 371 C TYR A 26 6.692 3.690 -7.648 1.00 0.49 C ATOM 372 O TYR A 26 6.614 4.594 -8.481 1.00 0.71 O ATOM 373 CB TYR A 26 5.125 4.150 -5.760 1.00 0.51 C ATOM 374 CG TYR A 26 4.937 4.483 -4.300 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.400 3.629 -3.310 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.285 5.647 -3.915 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.220 3.924 -1.974 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.102 5.951 -2.582 1.00 2.02 C ATOM 379 CZ TYR A 26 4.609 5.103 -1.614 1.00 2.61 C ATOM 380 OH TYR A 26 4.391 5.386 -0.285 1.00 3.45 O ATOM 0 H TYR A 26 6.769 6.000 -5.594 1.00 0.71 H new ATOM 0 HA TYR A 26 7.021 3.161 -5.600 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.673 4.935 -6.366 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.592 3.226 -5.986 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.910 2.719 -3.589 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.916 6.325 -4.671 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.557 3.233 -1.215 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.567 6.845 -2.296 1.00 2.02 H new ATOM 0 HH TYR A 26 4.721 6.286 -0.084 1.00 3.45 H new ATOM 390 N THR A 27 6.869 2.428 -7.979 1.00 0.41 N ATOM 391 CA THR A 27 7.020 2.019 -9.364 1.00 0.53 C ATOM 392 C THR A 27 5.854 1.133 -9.794 1.00 0.45 C ATOM 393 O THR A 27 5.419 1.173 -10.949 1.00 0.67 O ATOM 394 CB THR A 27 8.345 1.263 -9.551 1.00 0.66 C ATOM 395 OG1 THR A 27 9.392 1.957 -8.855 1.00 1.18 O ATOM 396 CG2 THR A 27 8.708 1.151 -11.023 1.00 1.33 C ATOM 0 H THR A 27 6.912 1.663 -7.306 1.00 0.41 H new ATOM 0 HA THR A 27 7.027 2.914 -9.987 1.00 0.53 H new ATOM 0 HB THR A 27 8.227 0.257 -9.147 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.237 1.475 -8.972 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.650 0.612 -11.126 1.00 1.33 H new ATOM 0 HG22 THR A 27 7.922 0.612 -11.552 1.00 1.33 H new ATOM 0 HG23 THR A 27 8.813 2.149 -11.449 1.00 1.33 H new ATOM 404 N GLY A 28 5.334 0.353 -8.854 1.00 0.29 N ATOM 405 CA GLY A 28 4.241 -0.545 -9.156 1.00 0.31 C ATOM 406 C GLY A 28 3.114 -0.412 -8.159 1.00 0.29 C ATOM 407 O GLY A 28 3.223 0.342 -7.188 1.00 0.35 O ATOM 0 H GLY A 28 5.653 0.328 -7.885 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.866 -0.337 -10.158 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.605 -1.572 -9.158 1.00 0.31 H new ATOM 411 N SER A 29 2.040 -1.149 -8.386 1.00 0.31 N ATOM 412 CA SER A 29 0.870 -1.078 -7.527 1.00 0.34 C ATOM 413 C SER A 29 -0.044 -2.288 -7.720 1.00 0.37 C ATOM 414 O SER A 29 -0.112 -2.868 -8.805 1.00 0.52 O ATOM 415 CB SER A 29 0.105 0.217 -7.794 1.00 0.43 C ATOM 416 OG SER A 29 0.004 0.477 -9.187 1.00 0.96 O ATOM 0 H SER A 29 1.954 -1.806 -9.161 1.00 0.31 H new ATOM 0 HA SER A 29 1.211 -1.087 -6.492 1.00 0.34 H new ATOM 0 HB2 SER A 29 -0.893 0.149 -7.361 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.610 1.048 -7.302 1.00 0.43 H new ATOM 0 HG SER A 29 -0.492 1.310 -9.329 1.00 0.96 H new ATOM 422 N CYS A 30 -0.722 -2.667 -6.648 1.00 0.34 N ATOM 423 CA CYS A 30 -1.687 -3.756 -6.679 1.00 0.40 C ATOM 424 C CYS A 30 -3.026 -3.262 -6.145 1.00 0.37 C ATOM 425 O CYS A 30 -3.069 -2.352 -5.318 1.00 0.43 O ATOM 426 CB CYS A 30 -1.186 -4.929 -5.828 1.00 0.55 C ATOM 427 SG CYS A 30 0.474 -5.530 -6.279 1.00 1.01 S ATOM 0 H CYS A 30 -0.619 -2.229 -5.733 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.810 -4.097 -7.707 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -1.177 -4.625 -4.781 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.894 -5.753 -5.915 1.00 0.55 H new ATOM 432 N GLY A 31 -4.113 -3.856 -6.615 1.00 0.39 N ATOM 433 CA GLY A 31 -5.432 -3.449 -6.169 1.00 0.40 C ATOM 434 C GLY A 31 -5.811 -4.116 -4.866 1.00 0.40 C ATOM 435 O GLY A 31 -5.765 -5.342 -4.759 1.00 0.49 O ATOM 0 H GLY A 31 -4.106 -4.614 -7.298 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.456 -2.366 -6.044 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.168 -3.699 -6.933 1.00 0.40 H new ATOM 439 N TYR A 32 -6.181 -3.316 -3.874 1.00 0.38 N ATOM 440 CA TYR A 32 -6.490 -3.844 -2.554 1.00 0.42 C ATOM 441 C TYR A 32 -7.879 -3.387 -2.107 1.00 0.42 C ATOM 442 O TYR A 32 -8.450 -2.451 -2.675 1.00 0.41 O ATOM 443 CB TYR A 32 -5.429 -3.385 -1.549 1.00 0.47 C ATOM 444 CG TYR A 32 -4.992 -4.462 -0.584 1.00 0.63 C ATOM 445 CD1 TYR A 32 -5.724 -4.723 0.567 1.00 0.97 C ATOM 446 CD2 TYR A 32 -3.853 -5.224 -0.822 1.00 1.00 C ATOM 447 CE1 TYR A 32 -5.335 -5.706 1.455 1.00 1.30 C ATOM 448 CE2 TYR A 32 -3.459 -6.211 0.063 1.00 1.29 C ATOM 449 CZ TYR A 32 -4.170 -6.448 1.184 1.00 1.34 C ATOM 450 OH TYR A 32 -3.813 -7.429 2.085 1.00 1.75 O ATOM 0 H TYR A 32 -6.274 -2.304 -3.959 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.486 -4.933 -2.601 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.557 -3.025 -2.095 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.821 -2.541 -0.982 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -6.614 -4.146 0.771 1.00 0.97 H new ATOM 0 HD2 TYR A 32 -3.268 -5.042 -1.711 1.00 1.00 H new ATOM 0 HE1 TYR A 32 -5.916 -5.903 2.344 1.00 1.30 H new ATOM 0 HE2 TYR A 32 -2.575 -6.796 -0.145 1.00 1.29 H new ATOM 0 HH TYR A 32 -2.991 -7.868 1.782 1.00 1.75 H new ATOM 460 N PHE A 33 -8.421 -4.066 -1.103 1.00 0.48 N ATOM 461 CA PHE A 33 -9.734 -3.734 -0.557 1.00 0.54 C ATOM 462 C PHE A 33 -9.801 -2.281 -0.106 1.00 0.56 C ATOM 463 O PHE A 33 -9.217 -1.915 0.916 1.00 1.24 O ATOM 464 CB PHE A 33 -10.069 -4.648 0.624 1.00 0.64 C ATOM 465 CG PHE A 33 -10.219 -6.093 0.247 1.00 1.00 C ATOM 466 CD1 PHE A 33 -11.256 -6.505 -0.571 1.00 1.18 C ATOM 467 CD2 PHE A 33 -9.322 -7.039 0.715 1.00 1.38 C ATOM 468 CE1 PHE A 33 -11.395 -7.835 -0.918 1.00 1.63 C ATOM 469 CE2 PHE A 33 -9.457 -8.371 0.372 1.00 1.86 C ATOM 470 CZ PHE A 33 -10.495 -8.768 -0.446 1.00 1.96 C ATOM 0 H PHE A 33 -7.967 -4.857 -0.646 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.464 -3.883 -1.353 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.285 -4.558 1.375 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -10.994 -4.305 1.086 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.964 -5.779 -0.942 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -8.508 -6.732 1.355 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -12.208 -8.144 -1.558 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -8.752 -9.100 0.743 1.00 1.86 H new ATOM 0 HZ PHE A 33 -10.603 -9.808 -0.716 1.00 1.96 H new ATOM 480 N LEU A 34 -10.511 -1.469 -0.888 1.00 0.56 N ATOM 481 CA LEU A 34 -10.723 -0.049 -0.589 1.00 0.53 C ATOM 482 C LEU A 34 -9.414 0.741 -0.593 1.00 0.43 C ATOM 483 O LEU A 34 -9.340 1.837 -0.034 1.00 0.49 O ATOM 484 CB LEU A 34 -11.433 0.137 0.762 1.00 0.63 C ATOM 485 CG LEU A 34 -12.922 -0.232 0.801 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.127 -1.737 0.748 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.574 0.342 2.046 1.00 1.57 C ATOM 0 H LEU A 34 -10.958 -1.777 -1.751 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.360 0.341 -1.383 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -10.912 -0.462 1.508 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.330 1.180 1.062 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.394 0.200 -0.082 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.193 -1.960 0.778 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.699 -2.130 -0.174 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -12.635 -2.202 1.603 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.630 0.073 2.061 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.084 -0.061 2.932 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.477 1.428 2.040 1.00 1.57 H new ATOM 499 N GLY A 35 -8.388 0.205 -1.243 1.00 0.34 N ATOM 500 CA GLY A 35 -7.105 0.878 -1.265 1.00 0.34 C ATOM 501 C GLY A 35 -6.193 0.367 -2.356 1.00 0.28 C ATOM 502 O GLY A 35 -6.528 -0.579 -3.066 1.00 0.33 O ATOM 0 H GLY A 35 -8.421 -0.678 -1.752 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.264 1.948 -1.402 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.616 0.749 -0.299 1.00 0.34 H new ATOM 506 N ILE A 36 -5.041 0.994 -2.491 1.00 0.24 N ATOM 507 CA ILE A 36 -4.067 0.585 -3.486 1.00 0.23 C ATOM 508 C ILE A 36 -2.734 0.248 -2.816 1.00 0.22 C ATOM 509 O ILE A 36 -2.259 0.972 -1.942 1.00 0.26 O ATOM 510 CB ILE A 36 -3.879 1.680 -4.565 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.926 1.200 -5.662 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.377 2.975 -3.944 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.780 2.182 -6.803 1.00 0.37 C ATOM 0 H ILE A 36 -4.755 1.791 -1.923 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.442 -0.310 -3.983 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.850 1.878 -5.018 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.945 1.014 -5.225 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.286 0.249 -6.055 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.253 3.728 -4.723 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.099 3.329 -3.208 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.419 2.797 -3.456 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.091 1.778 -7.545 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.753 2.350 -7.265 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.391 3.127 -6.423 1.00 0.37 H new ATOM 525 N CYS A 37 -2.152 -0.875 -3.201 1.00 0.24 N ATOM 526 CA CYS A 37 -0.879 -1.314 -2.649 1.00 0.27 C ATOM 527 C CYS A 37 0.261 -0.861 -3.555 1.00 0.24 C ATOM 528 O CYS A 37 0.577 -1.517 -4.544 1.00 0.33 O ATOM 529 CB CYS A 37 -0.871 -2.839 -2.495 1.00 0.37 C ATOM 530 SG CYS A 37 0.658 -3.516 -1.769 1.00 1.11 S ATOM 0 H CYS A 37 -2.544 -1.505 -3.900 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.741 -0.867 -1.664 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.716 -3.133 -1.872 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -1.025 -3.292 -3.475 1.00 0.37 H new ATOM 535 N CYS A 38 0.861 0.269 -3.224 1.00 0.23 N ATOM 536 CA CYS A 38 1.911 0.846 -4.051 1.00 0.25 C ATOM 537 C CYS A 38 3.285 0.412 -3.559 1.00 0.20 C ATOM 538 O CYS A 38 3.599 0.551 -2.380 1.00 0.21 O ATOM 539 CB CYS A 38 1.810 2.370 -4.040 1.00 0.35 C ATOM 540 SG CYS A 38 0.191 2.998 -4.588 1.00 1.14 S ATOM 0 H CYS A 38 0.640 0.808 -2.387 1.00 0.23 H new ATOM 0 HA CYS A 38 1.780 0.487 -5.072 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.008 2.731 -3.031 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.587 2.782 -4.684 1.00 0.35 H new ATOM 545 N TYR A 39 4.099 -0.107 -4.463 1.00 0.21 N ATOM 546 CA TYR A 39 5.427 -0.573 -4.103 1.00 0.21 C ATOM 547 C TYR A 39 6.480 0.015 -5.041 1.00 0.25 C ATOM 548 O TYR A 39 6.154 0.461 -6.143 1.00 0.29 O ATOM 549 CB TYR A 39 5.479 -2.109 -4.114 1.00 0.24 C ATOM 550 CG TYR A 39 5.184 -2.762 -5.447 1.00 0.28 C ATOM 551 CD1 TYR A 39 6.174 -2.889 -6.414 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.929 -3.286 -5.722 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.921 -3.513 -7.618 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.669 -3.922 -6.922 1.00 0.41 C ATOM 555 CZ TYR A 39 4.670 -4.030 -7.866 1.00 0.46 C ATOM 556 OH TYR A 39 4.425 -4.677 -9.054 1.00 0.57 O ATOM 0 H TYR A 39 3.864 -0.216 -5.450 1.00 0.21 H new ATOM 0 HA TYR A 39 5.649 -0.231 -3.092 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.470 -2.424 -3.786 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.766 -2.484 -3.380 1.00 0.24 H new ATOM 0 HD1 TYR A 39 7.159 -2.492 -6.219 1.00 0.36 H new ATOM 0 HD2 TYR A 39 3.143 -3.196 -4.987 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.700 -3.595 -8.361 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.689 -4.331 -7.119 1.00 0.41 H new ATOM 0 HH TYR A 39 3.495 -4.984 -9.074 1.00 0.57 H new ATOM 566 N PRO A 40 7.757 0.034 -4.620 1.00 0.28 N ATOM 567 CA PRO A 40 8.184 -0.441 -3.306 1.00 0.27 C ATOM 568 C PRO A 40 8.196 0.662 -2.255 1.00 0.31 C ATOM 569 O PRO A 40 8.162 1.851 -2.585 1.00 0.48 O ATOM 570 CB PRO A 40 9.605 -0.920 -3.585 1.00 0.45 C ATOM 571 CG PRO A 40 10.111 -0.027 -4.674 1.00 0.46 C ATOM 572 CD PRO A 40 8.906 0.511 -5.413 1.00 0.36 C ATOM 0 HA PRO A 40 7.515 -1.200 -2.901 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.228 -0.846 -2.694 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.615 -1.965 -3.895 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.702 0.789 -4.258 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.762 -0.579 -5.352 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.927 1.599 -5.471 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.867 0.138 -6.437 1.00 0.36 H new ATOM 580 N VAL A 41 8.219 0.262 -0.988 1.00 0.32 N ATOM 581 CA VAL A 41 8.363 1.214 0.110 1.00 0.50 C ATOM 582 C VAL A 41 9.791 1.744 0.149 1.00 0.62 C ATOM 583 O VAL A 41 10.673 1.142 0.770 1.00 0.74 O ATOM 584 CB VAL A 41 8.018 0.585 1.479 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.129 1.617 2.595 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.626 -0.015 1.457 1.00 1.13 C ATOM 0 H VAL A 41 8.140 -0.712 -0.695 1.00 0.32 H new ATOM 0 HA VAL A 41 7.660 2.027 -0.072 1.00 0.50 H new ATOM 0 HB VAL A 41 8.737 -0.211 1.673 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.881 1.150 3.548 1.00 1.31 H new ATOM 0 HG12 VAL A 41 9.148 2.003 2.634 1.00 1.31 H new ATOM 0 HG13 VAL A 41 7.437 2.437 2.402 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.403 -0.452 2.430 1.00 1.13 H new ATOM 0 HG22 VAL A 41 5.897 0.764 1.234 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.575 -0.789 0.691 1.00 1.13 H new