USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 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 CYS N :NH3+ -140:sc= 0.521 (180deg=0.116) USER MOD Single : A 3 SER OG : rot 180:sc= -0.111 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0387 K(o=-0.039,f=-0.55) USER MOD Single : A 10 ASN : amide:sc= -0.997 K(o=-1,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.253 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.559 K(o=-0.56,f=-2.8) USER MOD Single : A 24 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0198) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -1.65 F(o=-2.4,f=-1.6) USER MOD Single : A 37 SER OG : rot 86:sc= 0.81 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.523 -0.229 0.523 1.00 55.34 N ATOM 2 CA CYS A 1 2.229 -0.255 -0.752 1.00 41.24 C ATOM 3 C CYS A 1 3.368 -1.270 -0.722 1.00 44.42 C ATOM 4 O CYS A 1 3.865 -1.629 0.345 1.00 42.32 O ATOM 5 CB CYS A 1 2.778 1.135 -1.084 1.00 34.52 C ATOM 6 SG CYS A 1 3.654 1.937 0.297 1.00 32.12 S ATOM 0 H1 CYS A 1 0.501 -0.140 0.352 1.00 55.34 H new ATOM 0 H2 CYS A 1 1.712 -1.110 1.042 1.00 55.34 H new ATOM 0 H3 CYS A 1 1.852 0.582 1.085 1.00 55.34 H new ATOM 0 HA CYS A 1 1.521 -0.552 -1.525 1.00 41.24 H new ATOM 0 HB2 CYS A 1 3.457 1.053 -1.932 1.00 34.52 H new ATOM 0 HB3 CYS A 1 1.953 1.775 -1.397 1.00 34.52 H new ATOM 11 N ALA A 2 3.777 -1.727 -1.901 1.00 70.31 N ATOM 12 CA ALA A 2 4.858 -2.698 -2.010 1.00 65.34 C ATOM 13 C ALA A 2 6.208 -2.053 -1.712 1.00 34.31 C ATOM 14 O ALA A 2 6.386 -0.850 -1.898 1.00 15.43 O ATOM 15 CB ALA A 2 4.866 -3.326 -3.397 1.00 4.25 C ATOM 0 H ALA A 2 3.376 -1.440 -2.794 1.00 70.31 H new ATOM 0 HA ALA A 2 4.687 -3.480 -1.270 1.00 65.34 H new ATOM 0 HB1 ALA A 2 5.679 -4.049 -3.464 1.00 4.25 H new ATOM 0 HB2 ALA A 2 3.916 -3.830 -3.574 1.00 4.25 H new ATOM 0 HB3 ALA A 2 5.009 -2.549 -4.148 1.00 4.25 H new ATOM 21 N SER A 3 7.155 -2.862 -1.248 1.00 1.33 N ATOM 22 CA SER A 3 8.487 -2.368 -0.919 1.00 64.40 C ATOM 23 C SER A 3 9.369 -2.316 -2.163 1.00 3.31 C ATOM 24 O SER A 3 8.955 -2.718 -3.250 1.00 60.51 O ATOM 25 CB SER A 3 9.136 -3.258 0.143 1.00 63.32 C ATOM 26 OG SER A 3 10.360 -2.704 0.595 1.00 54.12 O ATOM 0 H SER A 3 7.025 -3.861 -1.092 1.00 1.33 H new ATOM 0 HA SER A 3 8.386 -1.357 -0.524 1.00 64.40 H new ATOM 0 HB2 SER A 3 8.455 -3.379 0.986 1.00 63.32 H new ATOM 0 HB3 SER A 3 9.313 -4.251 -0.269 1.00 63.32 H new ATOM 0 HG SER A 3 10.754 -3.291 1.274 1.00 54.12 H new ATOM 32 N LYS A 4 10.589 -1.816 -1.995 1.00 11.11 N ATOM 33 CA LYS A 4 11.532 -1.710 -3.102 1.00 22.34 C ATOM 34 C LYS A 4 11.880 -3.089 -3.654 1.00 31.24 C ATOM 35 O LYS A 4 12.219 -4.002 -2.901 1.00 55.42 O ATOM 36 CB LYS A 4 12.806 -0.995 -2.646 1.00 64.43 C ATOM 37 CG LYS A 4 13.556 -1.729 -1.548 1.00 21.12 C ATOM 38 CD LYS A 4 14.586 -0.833 -0.881 1.00 10.31 C ATOM 39 CE LYS A 4 15.503 -1.625 0.038 1.00 30.20 C ATOM 40 NZ LYS A 4 16.771 -2.010 -0.641 1.00 70.33 N ATOM 0 H LYS A 4 10.948 -1.478 -1.102 1.00 11.11 H new ATOM 0 HA LYS A 4 11.060 -1.129 -3.895 1.00 22.34 H new ATOM 0 HB2 LYS A 4 13.467 -0.867 -3.503 1.00 64.43 H new ATOM 0 HB3 LYS A 4 12.546 0.003 -2.292 1.00 64.43 H new ATOM 0 HG2 LYS A 4 12.848 -2.090 -0.801 1.00 21.12 H new ATOM 0 HG3 LYS A 4 14.051 -2.605 -1.967 1.00 21.12 H new ATOM 0 HD2 LYS A 4 15.180 -0.330 -1.644 1.00 10.31 H new ATOM 0 HD3 LYS A 4 14.078 -0.057 -0.309 1.00 10.31 H new ATOM 0 HE2 LYS A 4 15.731 -1.031 0.923 1.00 30.20 H new ATOM 0 HE3 LYS A 4 14.987 -2.522 0.380 1.00 30.20 H new ATOM 0 HZ1 LYS A 4 17.368 -2.548 0.019 1.00 70.33 H new ATOM 0 HZ2 LYS A 4 16.555 -2.598 -1.471 1.00 70.33 H new ATOM 0 HZ3 LYS A 4 17.276 -1.153 -0.945 1.00 70.33 H new ATOM 54 N ASN A 5 11.795 -3.232 -4.972 1.00 60.42 N ATOM 55 CA ASN A 5 12.102 -4.500 -5.625 1.00 32.24 C ATOM 56 C ASN A 5 11.087 -5.571 -5.236 1.00 24.40 C ATOM 57 O ASN A 5 11.305 -6.760 -5.470 1.00 2.32 O ATOM 58 CB ASN A 5 13.513 -4.960 -5.254 1.00 2.02 C ATOM 59 CG ASN A 5 14.131 -5.846 -6.318 1.00 71.12 C ATOM 60 OD1 ASN A 5 14.102 -5.521 -7.505 1.00 71.54 O ATOM 61 ND2 ASN A 5 14.694 -6.972 -5.897 1.00 32.54 N ATOM 0 H ASN A 5 11.516 -2.486 -5.609 1.00 60.42 H new ATOM 0 HA ASN A 5 12.049 -4.348 -6.703 1.00 32.24 H new ATOM 0 HB2 ASN A 5 14.147 -4.087 -5.098 1.00 2.02 H new ATOM 0 HB3 ASN A 5 13.479 -5.502 -4.309 1.00 2.02 H new ATOM 0 HD21 ASN A 5 15.126 -7.608 -6.567 1.00 32.54 H new ATOM 0 HD22 ASN A 5 14.695 -7.201 -4.903 1.00 32.54 H new ATOM 68 N GLU A 6 9.979 -5.141 -4.642 1.00 74.11 N ATOM 69 CA GLU A 6 8.931 -6.064 -4.221 1.00 51.11 C ATOM 70 C GLU A 6 7.973 -6.361 -5.371 1.00 42.04 C ATOM 71 O GLU A 6 7.952 -5.648 -6.375 1.00 35.21 O ATOM 72 CB GLU A 6 8.157 -5.485 -3.035 1.00 52.11 C ATOM 73 CG GLU A 6 7.600 -6.543 -2.097 1.00 52.51 C ATOM 74 CD GLU A 6 8.056 -6.350 -0.664 1.00 25.20 C ATOM 75 OE1 GLU A 6 9.196 -6.749 -0.345 1.00 41.43 O ATOM 76 OE2 GLU A 6 7.273 -5.801 0.139 1.00 43.42 O ATOM 0 H GLU A 6 9.783 -4.160 -4.441 1.00 74.11 H new ATOM 0 HA GLU A 6 9.405 -6.997 -3.916 1.00 51.11 H new ATOM 0 HB2 GLU A 6 8.814 -4.822 -2.472 1.00 52.11 H new ATOM 0 HB3 GLU A 6 7.335 -4.876 -3.411 1.00 52.11 H new ATOM 0 HG2 GLU A 6 6.511 -6.519 -2.134 1.00 52.51 H new ATOM 0 HG3 GLU A 6 7.909 -7.529 -2.443 1.00 52.51 H new ATOM 83 N ARG A 7 7.183 -7.419 -5.218 1.00 2.44 N ATOM 84 CA ARG A 7 6.225 -7.812 -6.243 1.00 54.33 C ATOM 85 C ARG A 7 5.014 -6.883 -6.241 1.00 11.14 C ATOM 86 O ARG A 7 4.315 -6.759 -5.234 1.00 42.03 O ATOM 87 CB ARG A 7 5.773 -9.257 -6.022 1.00 52.54 C ATOM 88 CG ARG A 7 5.155 -9.499 -4.655 1.00 20.10 C ATOM 89 CD ARG A 7 5.507 -10.879 -4.122 1.00 35.21 C ATOM 90 NE ARG A 7 5.816 -10.852 -2.695 1.00 33.32 N ATOM 91 CZ ARG A 7 6.976 -10.434 -2.202 1.00 42.10 C ATOM 92 NH1 ARG A 7 7.932 -10.009 -3.017 1.00 72.21 N ATOM 93 NH2 ARG A 7 7.182 -10.439 -0.891 1.00 63.32 N ATOM 0 H ARG A 7 7.188 -8.019 -4.393 1.00 2.44 H new ATOM 0 HA ARG A 7 6.717 -7.737 -7.213 1.00 54.33 H new ATOM 0 HB2 ARG A 7 5.048 -9.524 -6.791 1.00 52.54 H new ATOM 0 HB3 ARG A 7 6.629 -9.920 -6.147 1.00 52.54 H new ATOM 0 HG2 ARG A 7 5.504 -8.738 -3.957 1.00 20.10 H new ATOM 0 HG3 ARG A 7 4.072 -9.399 -4.721 1.00 20.10 H new ATOM 0 HD2 ARG A 7 4.674 -11.560 -4.300 1.00 35.21 H new ATOM 0 HD3 ARG A 7 6.363 -11.272 -4.671 1.00 35.21 H new ATOM 0 HE ARG A 7 5.102 -11.172 -2.041 1.00 33.32 H new ATOM 0 HH11 ARG A 7 7.777 -10.003 -4.025 1.00 72.21 H new ATOM 0 HH12 ARG A 7 8.822 -9.688 -2.636 1.00 72.21 H new ATOM 0 HH21 ARG A 7 6.449 -10.764 -0.261 1.00 63.32 H new ATOM 0 HH22 ARG A 7 8.073 -10.118 -0.514 1.00 63.32 H new ATOM 107 N CYS A 8 4.772 -6.232 -7.373 1.00 51.43 N ATOM 108 CA CYS A 8 3.647 -5.313 -7.503 1.00 21.24 C ATOM 109 C CYS A 8 2.685 -5.782 -8.590 1.00 54.41 C ATOM 110 O CYS A 8 2.916 -6.798 -9.243 1.00 21.31 O ATOM 111 CB CYS A 8 4.147 -3.903 -7.822 1.00 3.13 C ATOM 112 SG CYS A 8 5.126 -3.790 -9.354 1.00 74.13 S ATOM 0 H CYS A 8 5.340 -6.324 -8.215 1.00 51.43 H new ATOM 0 HA CYS A 8 3.113 -5.295 -6.553 1.00 21.24 H new ATOM 0 HB2 CYS A 8 3.290 -3.234 -7.901 1.00 3.13 H new ATOM 0 HB3 CYS A 8 4.753 -3.547 -6.989 1.00 3.13 H new ATOM 117 N GLY A 9 1.603 -5.031 -8.779 1.00 21.42 N ATOM 118 CA GLY A 9 0.622 -5.385 -9.788 1.00 33.23 C ATOM 119 C GLY A 9 0.615 -4.417 -10.954 1.00 74.43 C ATOM 120 O GLY A 9 1.395 -3.467 -10.986 1.00 23.24 O ATOM 0 H GLY A 9 1.389 -4.185 -8.251 1.00 21.42 H new ATOM 0 HA2 GLY A 9 0.830 -6.390 -10.155 1.00 33.23 H new ATOM 0 HA3 GLY A 9 -0.369 -5.410 -9.334 1.00 33.23 H new ATOM 124 N ASN A 10 -0.269 -4.660 -11.917 1.00 62.12 N ATOM 125 CA ASN A 10 -0.373 -3.803 -13.093 1.00 25.51 C ATOM 126 C ASN A 10 -1.690 -4.041 -13.825 1.00 20.23 C ATOM 127 O ASN A 10 -1.924 -5.121 -14.367 1.00 52.54 O ATOM 128 CB ASN A 10 0.803 -4.057 -14.040 1.00 15.15 C ATOM 129 CG ASN A 10 0.899 -3.012 -15.135 1.00 35.15 C ATOM 130 OD1 ASN A 10 -0.074 -2.745 -15.840 1.00 72.43 O ATOM 131 ND2 ASN A 10 2.076 -2.415 -15.281 1.00 33.21 N ATOM 0 H ASN A 10 -0.923 -5.443 -11.906 1.00 62.12 H new ATOM 0 HA ASN A 10 -0.346 -2.766 -12.760 1.00 25.51 H new ATOM 0 HB2 ASN A 10 1.731 -4.067 -13.468 1.00 15.15 H new ATOM 0 HB3 ASN A 10 0.696 -5.043 -14.491 1.00 15.15 H new ATOM 0 HD21 ASN A 10 2.201 -1.703 -16.001 1.00 33.21 H new ATOM 0 HD22 ASN A 10 2.855 -2.668 -14.673 1.00 33.21 H new ATOM 138 N ALA A 11 -2.546 -3.025 -13.835 1.00 74.02 N ATOM 139 CA ALA A 11 -3.839 -3.122 -14.502 1.00 62.11 C ATOM 140 C ALA A 11 -3.671 -3.477 -15.976 1.00 1.13 C ATOM 141 O ALA A 11 -4.455 -4.247 -16.533 1.00 3.42 O ATOM 142 CB ALA A 11 -4.608 -1.817 -14.356 1.00 24.33 C ATOM 0 H ALA A 11 -2.368 -2.125 -13.389 1.00 74.02 H new ATOM 0 HA ALA A 11 -4.407 -3.921 -14.025 1.00 62.11 H new ATOM 0 HB1 ALA A 11 -5.571 -1.904 -14.859 1.00 24.33 H new ATOM 0 HB2 ALA A 11 -4.768 -1.605 -13.299 1.00 24.33 H new ATOM 0 HB3 ALA A 11 -4.036 -1.005 -14.806 1.00 24.33 H new ATOM 148 N LEU A 12 -2.645 -2.911 -16.602 1.00 72.23 N ATOM 149 CA LEU A 12 -2.375 -3.167 -18.013 1.00 24.43 C ATOM 150 C LEU A 12 -2.122 -4.652 -18.258 1.00 4.53 C ATOM 151 O LEU A 12 -2.308 -5.148 -19.369 1.00 23.32 O ATOM 152 CB LEU A 12 -1.169 -2.349 -18.478 1.00 22.22 C ATOM 153 CG LEU A 12 -1.150 -1.964 -19.957 1.00 44.44 C ATOM 154 CD1 LEU A 12 -1.674 -0.549 -20.147 1.00 51.21 C ATOM 155 CD2 LEU A 12 0.257 -2.094 -20.524 1.00 54.33 C ATOM 0 H LEU A 12 -1.987 -2.272 -16.156 1.00 72.23 H new ATOM 0 HA LEU A 12 -3.252 -2.867 -18.586 1.00 24.43 H new ATOM 0 HB2 LEU A 12 -1.124 -1.436 -17.885 1.00 22.22 H new ATOM 0 HB3 LEU A 12 -0.264 -2.916 -18.259 1.00 22.22 H new ATOM 0 HG LEU A 12 -1.804 -2.648 -20.499 1.00 44.44 H new ATOM 0 HD11 LEU A 12 -1.653 -0.292 -21.206 1.00 51.21 H new ATOM 0 HD12 LEU A 12 -2.698 -0.488 -19.779 1.00 51.21 H new ATOM 0 HD13 LEU A 12 -1.047 0.149 -19.592 1.00 51.21 H new ATOM 0 HD21 LEU A 12 0.252 -1.816 -21.578 1.00 54.33 H new ATOM 0 HD22 LEU A 12 0.932 -1.434 -19.978 1.00 54.33 H new ATOM 0 HD23 LEU A 12 0.596 -3.125 -20.422 1.00 54.33 H new ATOM 167 N TYR A 13 -1.698 -5.354 -17.213 1.00 75.40 N ATOM 168 CA TYR A 13 -1.420 -6.782 -17.315 1.00 22.04 C ATOM 169 C TYR A 13 -2.609 -7.605 -16.829 1.00 71.10 C ATOM 170 O TYR A 13 -2.612 -8.831 -16.929 1.00 32.32 O ATOM 171 CB TYR A 13 -0.173 -7.139 -16.503 1.00 52.42 C ATOM 172 CG TYR A 13 1.113 -7.035 -17.292 1.00 13.13 C ATOM 173 CD1 TYR A 13 1.596 -8.118 -18.016 1.00 3.34 C ATOM 174 CD2 TYR A 13 1.844 -5.853 -17.314 1.00 34.44 C ATOM 175 CE1 TYR A 13 2.771 -8.027 -18.737 1.00 20.43 C ATOM 176 CE2 TYR A 13 3.019 -5.754 -18.033 1.00 53.42 C ATOM 177 CZ TYR A 13 3.478 -6.843 -18.743 1.00 25.44 C ATOM 178 OH TYR A 13 4.648 -6.749 -19.461 1.00 24.01 O ATOM 0 H TYR A 13 -1.539 -4.958 -16.286 1.00 75.40 H new ATOM 0 HA TYR A 13 -1.243 -7.018 -18.364 1.00 22.04 H new ATOM 0 HB2 TYR A 13 -0.113 -6.480 -15.637 1.00 52.42 H new ATOM 0 HB3 TYR A 13 -0.275 -8.156 -16.123 1.00 52.42 H new ATOM 0 HD1 TYR A 13 1.044 -9.046 -18.015 1.00 3.34 H new ATOM 0 HD2 TYR A 13 1.487 -4.998 -16.760 1.00 34.44 H new ATOM 0 HE1 TYR A 13 3.134 -8.879 -19.293 1.00 20.43 H new ATOM 0 HE2 TYR A 13 3.575 -4.828 -18.039 1.00 53.42 H new ATOM 0 HH TYR A 13 5.022 -5.849 -19.361 1.00 24.01 H new ATOM 188 N GLY A 14 -3.620 -6.920 -16.303 1.00 3.42 N ATOM 189 CA GLY A 14 -4.802 -7.602 -15.810 1.00 3.04 C ATOM 190 C GLY A 14 -4.674 -8.003 -14.353 1.00 73.24 C ATOM 191 O GLY A 14 -5.472 -8.793 -13.846 1.00 51.33 O ATOM 0 H GLY A 14 -3.641 -5.905 -16.210 1.00 3.42 H new ATOM 0 HA2 GLY A 14 -5.669 -6.953 -15.930 1.00 3.04 H new ATOM 0 HA3 GLY A 14 -4.983 -8.491 -16.414 1.00 3.04 H new ATOM 195 N THR A 15 -3.667 -7.460 -13.677 1.00 63.03 N ATOM 196 CA THR A 15 -3.435 -7.768 -12.272 1.00 14.13 C ATOM 197 C THR A 15 -3.577 -6.522 -11.405 1.00 54.23 C ATOM 198 O THR A 15 -2.898 -5.519 -11.625 1.00 42.12 O ATOM 199 CB THR A 15 -2.037 -8.375 -12.052 1.00 61.13 C ATOM 200 OG1 THR A 15 -1.031 -7.467 -12.514 1.00 4.13 O ATOM 201 CG2 THR A 15 -1.903 -9.703 -12.783 1.00 44.41 C ATOM 0 H THR A 15 -2.998 -6.804 -14.081 1.00 63.03 H new ATOM 0 HA THR A 15 -4.190 -8.499 -11.981 1.00 14.13 H new ATOM 0 HB THR A 15 -1.905 -8.551 -10.984 1.00 61.13 H new ATOM 0 HG1 THR A 15 -0.145 -7.859 -12.369 1.00 4.13 H new ATOM 0 HG21 THR A 15 -0.907 -10.113 -12.613 1.00 44.41 H new ATOM 0 HG22 THR A 15 -2.652 -10.401 -12.409 1.00 44.41 H new ATOM 0 HG23 THR A 15 -2.054 -9.547 -13.851 1.00 44.41 H new ATOM 209 N LYS A 16 -4.464 -6.591 -10.418 1.00 55.05 N ATOM 210 CA LYS A 16 -4.695 -5.469 -9.516 1.00 71.02 C ATOM 211 C LYS A 16 -3.854 -5.607 -8.251 1.00 14.41 C ATOM 212 O LYS A 16 -4.338 -5.372 -7.144 1.00 62.13 O ATOM 213 CB LYS A 16 -6.178 -5.380 -9.149 1.00 10.12 C ATOM 214 CG LYS A 16 -6.753 -6.682 -8.619 1.00 62.45 C ATOM 215 CD LYS A 16 -7.767 -7.276 -9.582 1.00 74.13 C ATOM 216 CE LYS A 16 -8.602 -8.359 -8.915 1.00 43.21 C ATOM 217 NZ LYS A 16 -9.943 -7.855 -8.511 1.00 14.24 N ATOM 0 H LYS A 16 -5.035 -7.413 -10.222 1.00 55.05 H new ATOM 0 HA LYS A 16 -4.399 -4.554 -10.030 1.00 71.02 H new ATOM 0 HB2 LYS A 16 -6.312 -4.601 -8.398 1.00 10.12 H new ATOM 0 HB3 LYS A 16 -6.744 -5.074 -10.029 1.00 10.12 H new ATOM 0 HG2 LYS A 16 -5.946 -7.396 -8.452 1.00 62.45 H new ATOM 0 HG3 LYS A 16 -7.227 -6.505 -7.653 1.00 62.45 H new ATOM 0 HD2 LYS A 16 -8.422 -6.488 -9.954 1.00 74.13 H new ATOM 0 HD3 LYS A 16 -7.249 -7.694 -10.445 1.00 74.13 H new ATOM 0 HE2 LYS A 16 -8.721 -9.199 -9.599 1.00 43.21 H new ATOM 0 HE3 LYS A 16 -8.076 -8.735 -8.038 1.00 43.21 H new ATOM 0 HZ1 LYS A 16 -10.481 -8.623 -8.060 1.00 14.24 H new ATOM 0 HZ2 LYS A 16 -9.831 -7.070 -7.838 1.00 14.24 H new ATOM 0 HZ3 LYS A 16 -10.456 -7.520 -9.352 1.00 14.24 H new ATOM 231 N GLY A 17 -2.592 -5.987 -8.423 1.00 21.21 N ATOM 232 CA GLY A 17 -1.704 -6.148 -7.286 1.00 52.31 C ATOM 233 C GLY A 17 -1.426 -4.837 -6.578 1.00 12.31 C ATOM 234 O GLY A 17 -1.952 -3.785 -6.944 1.00 21.23 O ATOM 0 H GLY A 17 -2.168 -6.186 -9.329 1.00 21.21 H new ATOM 0 HA2 GLY A 17 -2.146 -6.852 -6.581 1.00 52.31 H new ATOM 0 HA3 GLY A 17 -0.763 -6.582 -7.623 1.00 52.31 H new ATOM 238 N PRO A 18 -0.582 -4.889 -5.537 1.00 30.41 N ATOM 239 CA PRO A 18 -0.217 -3.706 -4.753 1.00 50.30 C ATOM 240 C PRO A 18 0.659 -2.737 -5.540 1.00 12.21 C ATOM 241 O PRO A 18 1.286 -3.115 -6.528 1.00 42.54 O ATOM 242 CB PRO A 18 0.560 -4.289 -3.570 1.00 61.34 C ATOM 243 CG PRO A 18 1.102 -5.582 -4.074 1.00 71.41 C ATOM 244 CD PRO A 18 0.082 -6.109 -5.045 1.00 54.43 C ATOM 0 HA PRO A 18 -1.092 -3.125 -4.461 1.00 50.30 H new ATOM 0 HB2 PRO A 18 1.361 -3.620 -3.254 1.00 61.34 H new ATOM 0 HB3 PRO A 18 -0.088 -4.441 -2.707 1.00 61.34 H new ATOM 0 HG2 PRO A 18 2.066 -5.437 -4.561 1.00 71.41 H new ATOM 0 HG3 PRO A 18 1.261 -6.284 -3.255 1.00 71.41 H new ATOM 0 HD2 PRO A 18 0.550 -6.667 -5.856 1.00 54.43 H new ATOM 0 HD3 PRO A 18 -0.624 -6.783 -4.560 1.00 54.43 H new ATOM 252 N GLY A 19 0.697 -1.485 -5.094 1.00 1.30 N ATOM 253 CA GLY A 19 1.500 -0.481 -5.768 1.00 74.25 C ATOM 254 C GLY A 19 2.771 -0.152 -5.012 1.00 45.34 C ATOM 255 O GLY A 19 2.761 -0.031 -3.787 1.00 54.51 O ATOM 0 H GLY A 19 0.186 -1.148 -4.278 1.00 1.30 H new ATOM 0 HA2 GLY A 19 1.756 -0.835 -6.766 1.00 74.25 H new ATOM 0 HA3 GLY A 19 0.910 0.427 -5.894 1.00 74.25 H new ATOM 259 N CYS A 20 3.872 -0.008 -5.743 1.00 51.23 N ATOM 260 CA CYS A 20 5.159 0.307 -5.135 1.00 13.41 C ATOM 261 C CYS A 20 5.120 1.674 -4.458 1.00 10.34 C ATOM 262 O CYS A 20 4.673 2.659 -5.047 1.00 31.15 O ATOM 263 CB CYS A 20 6.266 0.280 -6.191 1.00 12.25 C ATOM 264 SG CYS A 20 6.261 -1.213 -7.235 1.00 1.44 S ATOM 0 H CYS A 20 3.898 -0.105 -6.758 1.00 51.23 H new ATOM 0 HA CYS A 20 5.370 -0.448 -4.378 1.00 13.41 H new ATOM 0 HB2 CYS A 20 6.166 1.157 -6.830 1.00 12.25 H new ATOM 0 HB3 CYS A 20 7.232 0.358 -5.692 1.00 12.25 H new ATOM 269 N CYS A 21 5.592 1.727 -3.217 1.00 31.05 N ATOM 270 CA CYS A 21 5.612 2.972 -2.458 1.00 32.43 C ATOM 271 C CYS A 21 6.303 4.079 -3.248 1.00 12.33 C ATOM 272 O CYS A 21 5.818 5.208 -3.307 1.00 51.32 O ATOM 273 CB CYS A 21 6.323 2.766 -1.119 1.00 34.44 C ATOM 274 SG CYS A 21 5.562 1.492 -0.061 1.00 61.14 S ATOM 0 H CYS A 21 5.966 0.922 -2.715 1.00 31.05 H new ATOM 0 HA CYS A 21 4.581 3.272 -2.272 1.00 32.43 H new ATOM 0 HB2 CYS A 21 7.361 2.493 -1.309 1.00 34.44 H new ATOM 0 HB3 CYS A 21 6.337 3.712 -0.578 1.00 34.44 H new ATOM 279 N ASN A 22 7.438 3.747 -3.853 1.00 24.20 N ATOM 280 CA ASN A 22 8.197 4.713 -4.639 1.00 72.03 C ATOM 281 C ASN A 22 8.998 4.014 -5.734 1.00 1.53 C ATOM 282 O ASN A 22 10.064 3.457 -5.477 1.00 44.22 O ATOM 283 CB ASN A 22 9.137 5.512 -3.735 1.00 12.52 C ATOM 284 CG ASN A 22 9.968 4.621 -2.833 1.00 30.14 C ATOM 285 OD1 ASN A 22 9.435 3.917 -1.975 1.00 74.42 O ATOM 286 ND2 ASN A 22 11.282 4.648 -3.022 1.00 60.13 N ATOM 0 H ASN A 22 7.853 2.816 -3.814 1.00 24.20 H new ATOM 0 HA ASN A 22 7.490 5.396 -5.110 1.00 72.03 H new ATOM 0 HB2 ASN A 22 9.800 6.120 -4.351 1.00 12.52 H new ATOM 0 HB3 ASN A 22 8.552 6.199 -3.123 1.00 12.52 H new ATOM 0 HD21 ASN A 22 11.892 4.070 -2.444 1.00 60.13 H new ATOM 0 HD22 ASN A 22 11.681 5.247 -3.745 1.00 60.13 H new ATOM 293 N GLY A 23 8.476 4.050 -6.956 1.00 70.41 N ATOM 294 CA GLY A 23 9.156 3.417 -8.071 1.00 53.15 C ATOM 295 C GLY A 23 8.190 2.830 -9.082 1.00 12.15 C ATOM 296 O GLY A 23 7.060 2.479 -8.741 1.00 20.04 O ATOM 0 H GLY A 23 7.595 4.506 -7.194 1.00 70.41 H new ATOM 0 HA2 GLY A 23 9.795 4.149 -8.566 1.00 53.15 H new ATOM 0 HA3 GLY A 23 9.807 2.628 -7.695 1.00 53.15 H new ATOM 300 N LYS A 24 8.633 2.724 -10.330 1.00 3.15 N ATOM 301 CA LYS A 24 7.801 2.176 -11.394 1.00 11.11 C ATOM 302 C LYS A 24 7.847 0.651 -11.390 1.00 40.54 C ATOM 303 O LYS A 24 8.877 0.052 -11.080 1.00 50.13 O ATOM 304 CB LYS A 24 8.260 2.708 -12.753 1.00 62.35 C ATOM 305 CG LYS A 24 7.158 2.739 -13.798 1.00 61.02 C ATOM 306 CD LYS A 24 7.235 3.993 -14.653 1.00 25.11 C ATOM 307 CE LYS A 24 7.261 3.656 -16.136 1.00 34.11 C ATOM 308 NZ LYS A 24 8.533 2.991 -16.532 1.00 73.21 N ATOM 0 H LYS A 24 9.565 3.011 -10.630 1.00 3.15 H new ATOM 0 HA LYS A 24 6.773 2.491 -11.216 1.00 11.11 H new ATOM 0 HB2 LYS A 24 8.656 3.715 -12.625 1.00 62.35 H new ATOM 0 HB3 LYS A 24 9.079 2.088 -13.119 1.00 62.35 H new ATOM 0 HG2 LYS A 24 7.235 1.858 -14.435 1.00 61.02 H new ATOM 0 HG3 LYS A 24 6.187 2.693 -13.305 1.00 61.02 H new ATOM 0 HD2 LYS A 24 6.379 4.633 -14.439 1.00 25.11 H new ATOM 0 HD3 LYS A 24 8.129 4.558 -14.392 1.00 25.11 H new ATOM 0 HE2 LYS A 24 6.421 3.004 -16.375 1.00 34.11 H new ATOM 0 HE3 LYS A 24 7.132 4.569 -16.718 1.00 34.11 H new ATOM 0 HZ1 LYS A 24 8.577 2.916 -17.568 1.00 73.21 H new ATOM 0 HZ2 LYS A 24 9.339 3.553 -16.191 1.00 73.21 H new ATOM 0 HZ3 LYS A 24 8.572 2.040 -16.114 1.00 73.21 H new ATOM 322 N CYS A 25 6.726 0.029 -11.738 1.00 54.43 N ATOM 323 CA CYS A 25 6.638 -1.425 -11.776 1.00 73.35 C ATOM 324 C CYS A 25 7.366 -1.982 -12.996 1.00 71.43 C ATOM 325 O CYS A 25 6.945 -1.769 -14.134 1.00 24.02 O ATOM 326 CB CYS A 25 5.173 -1.868 -11.797 1.00 25.44 C ATOM 327 SG CYS A 25 4.400 -1.956 -10.149 1.00 44.43 S ATOM 0 H CYS A 25 5.865 0.510 -11.998 1.00 54.43 H new ATOM 0 HA CYS A 25 7.117 -1.817 -10.878 1.00 73.35 H new ATOM 0 HB2 CYS A 25 4.604 -1.176 -12.417 1.00 25.44 H new ATOM 0 HB3 CYS A 25 5.107 -2.848 -12.270 1.00 25.44 H new ATOM 332 N ILE A 26 8.459 -2.697 -12.751 1.00 11.14 N ATOM 333 CA ILE A 26 9.244 -3.286 -13.828 1.00 44.42 C ATOM 334 C ILE A 26 8.642 -4.609 -14.288 1.00 51.20 C ATOM 335 O ILE A 26 9.078 -5.681 -13.869 1.00 23.31 O ATOM 336 CB ILE A 26 10.704 -3.521 -13.397 1.00 60.20 C ATOM 337 CG1 ILE A 26 11.348 -2.204 -12.959 1.00 64.35 C ATOM 338 CG2 ILE A 26 11.496 -4.153 -14.532 1.00 30.53 C ATOM 339 CD1 ILE A 26 11.303 -1.127 -14.021 1.00 35.34 C ATOM 0 H ILE A 26 8.821 -2.882 -11.815 1.00 11.14 H new ATOM 0 HA ILE A 26 9.228 -2.576 -14.655 1.00 44.42 H new ATOM 0 HB ILE A 26 10.711 -4.206 -12.549 1.00 60.20 H new ATOM 0 HG12 ILE A 26 10.842 -1.842 -12.064 1.00 64.35 H new ATOM 0 HG13 ILE A 26 12.387 -2.390 -12.685 1.00 64.35 H new ATOM 0 HG21 ILE A 26 12.526 -4.313 -14.212 1.00 30.53 H new ATOM 0 HG22 ILE A 26 11.047 -5.109 -14.801 1.00 30.53 H new ATOM 0 HG23 ILE A 26 11.484 -3.490 -15.397 1.00 30.53 H new ATOM 0 HD11 ILE A 26 11.777 -0.222 -13.642 1.00 35.34 H new ATOM 0 HD12 ILE A 26 11.834 -1.470 -14.909 1.00 35.34 H new ATOM 0 HD13 ILE A 26 10.266 -0.913 -14.278 1.00 35.34 H new ATOM 351 N CYS A 27 7.637 -4.526 -15.154 1.00 25.00 N ATOM 352 CA CYS A 27 6.975 -5.716 -15.673 1.00 72.22 C ATOM 353 C CYS A 27 7.774 -6.326 -16.821 1.00 75.35 C ATOM 354 O CYS A 27 8.138 -5.636 -17.773 1.00 43.31 O ATOM 355 CB CYS A 27 5.561 -5.373 -16.147 1.00 1.32 C ATOM 356 SG CYS A 27 4.442 -4.831 -14.815 1.00 41.43 S ATOM 0 H CYS A 27 7.264 -3.646 -15.511 1.00 25.00 H new ATOM 0 HA CYS A 27 6.914 -6.448 -14.867 1.00 72.22 H new ATOM 0 HB2 CYS A 27 5.622 -4.586 -16.899 1.00 1.32 H new ATOM 0 HB3 CYS A 27 5.131 -6.247 -16.635 1.00 1.32 H new ATOM 361 N ARG A 28 8.041 -7.624 -16.725 1.00 21.53 N ATOM 362 CA ARG A 28 8.797 -8.328 -17.754 1.00 50.41 C ATOM 363 C ARG A 28 8.483 -9.821 -17.734 1.00 44.24 C ATOM 364 O ARG A 28 7.989 -10.350 -16.738 1.00 50.13 O ATOM 365 CB ARG A 28 10.298 -8.108 -17.554 1.00 73.13 C ATOM 366 CG ARG A 28 11.138 -8.523 -18.751 1.00 5.32 C ATOM 367 CD ARG A 28 10.732 -7.766 -20.006 1.00 23.31 C ATOM 368 NE ARG A 28 11.882 -7.443 -20.846 1.00 42.41 N ATOM 369 CZ ARG A 28 12.726 -6.450 -20.587 1.00 12.14 C ATOM 370 NH1 ARG A 28 12.549 -5.688 -19.516 1.00 22.32 N ATOM 371 NH2 ARG A 28 13.749 -6.218 -21.399 1.00 1.32 N ATOM 0 H ARG A 28 7.745 -8.210 -15.945 1.00 21.53 H new ATOM 0 HA ARG A 28 8.504 -7.926 -18.724 1.00 50.41 H new ATOM 0 HB2 ARG A 28 10.477 -7.054 -17.343 1.00 73.13 H new ATOM 0 HB3 ARG A 28 10.626 -8.669 -16.679 1.00 73.13 H new ATOM 0 HG2 ARG A 28 12.191 -8.339 -18.539 1.00 5.32 H new ATOM 0 HG3 ARG A 28 11.029 -9.594 -18.920 1.00 5.32 H new ATOM 0 HD2 ARG A 28 10.023 -8.365 -20.577 1.00 23.31 H new ATOM 0 HD3 ARG A 28 10.219 -6.846 -19.725 1.00 23.31 H new ATOM 0 HE ARG A 28 12.046 -8.011 -21.677 1.00 42.41 H new ATOM 0 HH11 ARG A 28 11.764 -5.864 -18.889 1.00 22.32 H new ATOM 0 HH12 ARG A 28 13.198 -4.926 -19.319 1.00 22.32 H new ATOM 0 HH21 ARG A 28 13.888 -6.802 -22.223 1.00 1.32 H new ATOM 0 HH22 ARG A 28 14.396 -5.455 -21.199 1.00 1.32 H new ATOM 385 N THR A 29 8.774 -10.496 -18.842 1.00 53.03 N ATOM 386 CA THR A 29 8.522 -11.927 -18.953 1.00 75.14 C ATOM 387 C THR A 29 9.762 -12.734 -18.587 1.00 71.00 C ATOM 388 O THR A 29 10.750 -12.740 -19.321 1.00 70.43 O ATOM 389 CB THR A 29 8.076 -12.310 -20.377 1.00 71.12 C ATOM 390 OG1 THR A 29 7.090 -11.385 -20.847 1.00 54.45 O ATOM 391 CG2 THR A 29 7.509 -13.721 -20.405 1.00 73.45 C ATOM 0 H THR A 29 9.184 -10.074 -19.675 1.00 53.03 H new ATOM 0 HA THR A 29 7.720 -12.162 -18.253 1.00 75.14 H new ATOM 0 HB THR A 29 8.948 -12.273 -21.029 1.00 71.12 H new ATOM 0 HG1 THR A 29 6.813 -11.634 -21.753 1.00 54.45 H new ATOM 0 HG21 THR A 29 7.201 -13.969 -21.421 1.00 73.45 H new ATOM 0 HG22 THR A 29 8.272 -14.426 -20.075 1.00 73.45 H new ATOM 0 HG23 THR A 29 6.648 -13.780 -19.740 1.00 73.45 H new ATOM 399 N VAL A 30 9.704 -13.415 -17.447 1.00 12.01 N ATOM 400 CA VAL A 30 10.822 -14.228 -16.984 1.00 4.51 C ATOM 401 C VAL A 30 10.866 -15.567 -17.710 1.00 65.05 C ATOM 402 O VAL A 30 9.849 -16.237 -17.892 1.00 5.21 O ATOM 403 CB VAL A 30 10.742 -14.481 -15.467 1.00 33.22 C ATOM 404 CG1 VAL A 30 9.629 -15.468 -15.149 1.00 14.02 C ATOM 405 CG2 VAL A 30 12.077 -14.983 -14.939 1.00 63.23 C ATOM 0 H VAL A 30 8.894 -13.420 -16.827 1.00 12.01 H new ATOM 0 HA VAL A 30 11.732 -13.669 -17.204 1.00 4.51 H new ATOM 0 HB VAL A 30 10.513 -13.538 -14.971 1.00 33.22 H new ATOM 0 HG11 VAL A 30 9.587 -15.635 -14.073 1.00 14.02 H new ATOM 0 HG12 VAL A 30 8.676 -15.064 -15.491 1.00 14.02 H new ATOM 0 HG13 VAL A 30 9.825 -16.413 -15.655 1.00 14.02 H new ATOM 0 HG21 VAL A 30 12.002 -15.156 -13.866 1.00 63.23 H new ATOM 0 HG22 VAL A 30 12.339 -15.915 -15.440 1.00 63.23 H new ATOM 0 HG23 VAL A 30 12.848 -14.238 -15.133 1.00 63.23 H new ATOM 415 N PRO A 31 12.073 -15.969 -18.137 1.00 72.30 N ATOM 416 CA PRO A 31 12.279 -17.233 -18.850 1.00 63.32 C ATOM 417 C PRO A 31 11.597 -18.408 -18.157 1.00 41.04 C ATOM 418 O PRO A 31 11.273 -19.412 -18.792 1.00 1.00 O ATOM 419 CB PRO A 31 13.800 -17.409 -18.828 1.00 13.12 C ATOM 420 CG PRO A 31 14.339 -16.025 -18.714 1.00 43.02 C ATOM 421 CD PRO A 31 13.328 -15.221 -17.955 1.00 63.45 C ATOM 0 HA PRO A 31 11.853 -17.209 -19.853 1.00 63.32 H new ATOM 0 HB2 PRO A 31 14.115 -18.027 -17.987 1.00 13.12 H new ATOM 0 HB3 PRO A 31 14.155 -17.899 -19.735 1.00 13.12 H new ATOM 0 HG2 PRO A 31 15.298 -16.026 -18.196 1.00 43.02 H new ATOM 0 HG3 PRO A 31 14.511 -15.596 -19.701 1.00 43.02 H new ATOM 0 HD2 PRO A 31 13.594 -15.137 -16.901 1.00 63.45 H new ATOM 0 HD3 PRO A 31 13.249 -14.207 -18.346 1.00 63.45 H new ATOM 429 N ARG A 32 11.381 -18.275 -16.853 1.00 24.43 N ATOM 430 CA ARG A 32 10.738 -19.327 -16.074 1.00 41.30 C ATOM 431 C ARG A 32 9.229 -19.324 -16.300 1.00 30.43 C ATOM 432 O ARG A 32 8.448 -19.381 -15.350 1.00 31.03 O ATOM 433 CB ARG A 32 11.042 -19.147 -14.586 1.00 2.14 C ATOM 434 CG ARG A 32 12.458 -19.544 -14.201 1.00 2.40 C ATOM 435 CD ARG A 32 12.839 -18.995 -12.835 1.00 33.24 C ATOM 436 NE ARG A 32 13.728 -19.899 -12.110 1.00 63.04 N ATOM 437 CZ ARG A 32 13.327 -21.037 -11.555 1.00 14.10 C ATOM 438 NH1 ARG A 32 12.057 -21.408 -11.641 1.00 33.22 N ATOM 439 NH2 ARG A 32 14.196 -21.806 -10.912 1.00 61.14 N ATOM 0 H ARG A 32 11.642 -17.450 -16.313 1.00 24.43 H new ATOM 0 HA ARG A 32 11.136 -20.286 -16.405 1.00 41.30 H new ATOM 0 HB2 ARG A 32 10.880 -18.104 -14.314 1.00 2.14 H new ATOM 0 HB3 ARG A 32 10.337 -19.741 -14.005 1.00 2.14 H new ATOM 0 HG2 ARG A 32 12.543 -20.631 -14.194 1.00 2.40 H new ATOM 0 HG3 ARG A 32 13.157 -19.174 -14.951 1.00 2.40 H new ATOM 0 HD2 ARG A 32 13.326 -18.028 -12.956 1.00 33.24 H new ATOM 0 HD3 ARG A 32 11.936 -18.826 -12.248 1.00 33.24 H new ATOM 0 HE ARG A 32 14.711 -19.642 -12.025 1.00 63.04 H new ATOM 0 HH11 ARG A 32 11.386 -20.819 -12.134 1.00 33.22 H new ATOM 0 HH12 ARG A 32 11.751 -22.282 -11.214 1.00 33.22 H new ATOM 0 HH21 ARG A 32 15.174 -21.524 -10.843 1.00 61.14 H new ATOM 0 HH22 ARG A 32 13.886 -22.680 -10.486 1.00 61.14 H new ATOM 453 N LYS A 33 8.825 -19.258 -17.564 1.00 2.02 N ATOM 454 CA LYS A 33 7.410 -19.249 -17.916 1.00 43.11 C ATOM 455 C LYS A 33 6.619 -18.356 -16.966 1.00 33.44 C ATOM 456 O LYS A 33 5.708 -18.818 -16.280 1.00 13.24 O ATOM 457 CB LYS A 33 6.847 -20.671 -17.885 1.00 72.33 C ATOM 458 CG LYS A 33 7.232 -21.505 -19.095 1.00 43.32 C ATOM 459 CD LYS A 33 7.051 -22.990 -18.830 1.00 42.10 C ATOM 460 CE LYS A 33 6.703 -23.745 -20.104 1.00 32.05 C ATOM 461 NZ LYS A 33 6.179 -25.109 -19.814 1.00 44.21 N ATOM 0 H LYS A 33 9.458 -19.210 -18.362 1.00 2.02 H new ATOM 0 HA LYS A 33 7.315 -18.849 -18.926 1.00 43.11 H new ATOM 0 HB2 LYS A 33 7.198 -21.172 -16.983 1.00 72.33 H new ATOM 0 HB3 LYS A 33 5.760 -20.621 -17.820 1.00 72.33 H new ATOM 0 HG2 LYS A 33 6.623 -21.210 -19.950 1.00 43.32 H new ATOM 0 HG3 LYS A 33 8.270 -21.306 -19.360 1.00 43.32 H new ATOM 0 HD2 LYS A 33 7.966 -23.399 -18.402 1.00 42.10 H new ATOM 0 HD3 LYS A 33 6.262 -23.136 -18.092 1.00 42.10 H new ATOM 0 HE2 LYS A 33 5.959 -23.182 -20.668 1.00 32.05 H new ATOM 0 HE3 LYS A 33 7.589 -23.823 -20.734 1.00 32.05 H new ATOM 0 HZ1 LYS A 33 5.953 -25.591 -20.707 1.00 44.21 H new ATOM 0 HZ2 LYS A 33 6.898 -25.655 -19.298 1.00 44.21 H new ATOM 0 HZ3 LYS A 33 5.319 -25.034 -19.234 1.00 44.21 H new ATOM 475 N GLY A 34 6.972 -17.075 -16.932 1.00 1.04 N ATOM 476 CA GLY A 34 6.283 -16.138 -16.063 1.00 25.41 C ATOM 477 C GLY A 34 6.049 -14.796 -16.727 1.00 74.45 C ATOM 478 O GLY A 34 6.864 -13.883 -16.603 1.00 42.43 O ATOM 0 H GLY A 34 7.723 -16.669 -17.491 1.00 1.04 H new ATOM 0 HA2 GLY A 34 5.325 -16.563 -15.762 1.00 25.41 H new ATOM 0 HA3 GLY A 34 6.867 -15.993 -15.154 1.00 25.41 H new ATOM 482 N VAL A 35 4.931 -14.677 -17.437 1.00 50.41 N ATOM 483 CA VAL A 35 4.591 -13.437 -18.125 1.00 1.33 C ATOM 484 C VAL A 35 3.894 -12.460 -17.184 1.00 71.13 C ATOM 485 O VAL A 35 2.809 -11.963 -17.482 1.00 74.34 O ATOM 486 CB VAL A 35 3.682 -13.700 -19.340 1.00 2.30 C ATOM 487 CG1 VAL A 35 4.430 -14.487 -20.406 1.00 13.43 C ATOM 488 CG2 VAL A 35 2.420 -14.432 -18.912 1.00 33.52 C ATOM 0 H VAL A 35 4.246 -15.424 -17.551 1.00 50.41 H new ATOM 0 HA VAL A 35 5.528 -12.999 -18.470 1.00 1.33 H new ATOM 0 HB VAL A 35 3.390 -12.741 -19.768 1.00 2.30 H new ATOM 0 HG11 VAL A 35 3.772 -14.663 -21.257 1.00 13.43 H new ATOM 0 HG12 VAL A 35 5.301 -13.920 -20.733 1.00 13.43 H new ATOM 0 HG13 VAL A 35 4.753 -15.443 -19.993 1.00 13.43 H new ATOM 0 HG21 VAL A 35 1.789 -14.610 -19.783 1.00 33.52 H new ATOM 0 HG22 VAL A 35 2.689 -15.386 -18.458 1.00 33.52 H new ATOM 0 HG23 VAL A 35 1.876 -13.826 -18.188 1.00 33.52 H new ATOM 498 N ASN A 36 4.526 -12.189 -16.047 1.00 12.11 N ATOM 499 CA ASN A 36 3.966 -11.271 -15.062 1.00 10.04 C ATOM 500 C ASN A 36 4.995 -10.932 -13.988 1.00 1.24 C ATOM 501 O ASN A 36 4.690 -10.942 -12.795 1.00 74.22 O ATOM 502 CB ASN A 36 2.720 -11.881 -14.416 1.00 3.14 C ATOM 503 CG ASN A 36 1.450 -11.532 -15.167 1.00 12.14 C ATOM 504 OD1 ASN A 36 1.274 -10.251 -15.468 1.00 31.34 O flip ATOM 505 ND2 ASN A 36 0.637 -12.404 -15.473 1.00 13.44 N flip ATOM 0 H ASN A 36 5.426 -12.592 -15.785 1.00 12.11 H new ATOM 0 HA ASN A 36 3.687 -10.351 -15.576 1.00 10.04 H new ATOM 0 HB2 ASN A 36 2.829 -12.965 -14.375 1.00 3.14 H new ATOM 0 HB3 ASN A 36 2.639 -11.530 -13.387 1.00 3.14 H new ATOM 0 HD21 ASN A 36 0.813 -13.377 -15.221 1.00 13.44 H new ATOM 0 HD22 ASN A 36 -0.213 -12.154 -15.978 1.00 13.44 H new ATOM 512 N SER A 37 6.216 -10.631 -14.419 1.00 53.03 N ATOM 513 CA SER A 37 7.291 -10.292 -13.495 1.00 44.41 C ATOM 514 C SER A 37 7.397 -8.780 -13.315 1.00 74.24 C ATOM 515 O SER A 37 8.205 -8.120 -13.969 1.00 22.24 O ATOM 516 CB SER A 37 8.623 -10.850 -14.001 1.00 74.35 C ATOM 517 OG SER A 37 8.432 -12.069 -14.699 1.00 30.12 O ATOM 0 H SER A 37 6.485 -10.615 -15.403 1.00 53.03 H new ATOM 0 HA SER A 37 7.060 -10.741 -12.529 1.00 44.41 H new ATOM 0 HB2 SER A 37 9.100 -10.122 -14.657 1.00 74.35 H new ATOM 0 HB3 SER A 37 9.297 -11.011 -13.160 1.00 74.35 H new ATOM 0 HG SER A 37 8.214 -11.879 -15.635 1.00 30.12 H new ATOM 523 N CYS A 38 6.573 -8.238 -12.425 1.00 31.14 N ATOM 524 CA CYS A 38 6.571 -6.805 -12.157 1.00 51.13 C ATOM 525 C CYS A 38 7.284 -6.496 -10.844 1.00 52.50 C ATOM 526 O CYS A 38 6.683 -6.555 -9.771 1.00 1.40 O ATOM 527 CB CYS A 38 5.136 -6.276 -12.108 1.00 61.04 C ATOM 528 SG CYS A 38 4.243 -6.402 -13.691 1.00 71.01 S ATOM 0 H CYS A 38 5.897 -8.770 -11.877 1.00 31.14 H new ATOM 0 HA CYS A 38 7.107 -6.309 -12.966 1.00 51.13 H new ATOM 0 HB2 CYS A 38 4.583 -6.826 -11.346 1.00 61.04 H new ATOM 0 HB3 CYS A 38 5.155 -5.232 -11.796 1.00 61.04 H new ATOM 533 N ARG A 39 8.568 -6.165 -10.938 1.00 33.54 N ATOM 534 CA ARG A 39 9.363 -5.848 -9.758 1.00 12.34 C ATOM 535 C ARG A 39 9.457 -4.338 -9.556 1.00 21.10 C ATOM 536 O ARG A 39 9.703 -3.589 -10.502 1.00 11.34 O ATOM 537 CB ARG A 39 10.766 -6.444 -9.886 1.00 34.42 C ATOM 538 CG ARG A 39 11.367 -6.876 -8.559 1.00 23.44 C ATOM 539 CD ARG A 39 10.691 -8.128 -8.021 1.00 53.32 C ATOM 540 NE ARG A 39 10.677 -9.208 -9.004 1.00 51.43 N ATOM 541 CZ ARG A 39 11.708 -10.016 -9.223 1.00 1.13 C ATOM 542 NH1 ARG A 39 12.829 -9.867 -8.531 1.00 23.33 N ATOM 543 NH2 ARG A 39 11.619 -10.976 -10.135 1.00 11.34 N ATOM 0 H ARG A 39 9.079 -6.109 -11.819 1.00 33.54 H new ATOM 0 HA ARG A 39 8.869 -6.284 -8.890 1.00 12.34 H new ATOM 0 HB2 ARG A 39 10.727 -7.304 -10.555 1.00 34.42 H new ATOM 0 HB3 ARG A 39 11.423 -5.709 -10.351 1.00 34.42 H new ATOM 0 HG2 ARG A 39 12.433 -7.063 -8.685 1.00 23.44 H new ATOM 0 HG3 ARG A 39 11.269 -6.068 -7.834 1.00 23.44 H new ATOM 0 HD2 ARG A 39 11.210 -8.462 -7.123 1.00 53.32 H new ATOM 0 HD3 ARG A 39 9.668 -7.891 -7.729 1.00 53.32 H new ATOM 0 HE ARG A 39 9.829 -9.350 -9.553 1.00 51.43 H new ATOM 0 HH11 ARG A 39 12.901 -9.131 -7.829 1.00 23.33 H new ATOM 0 HH12 ARG A 39 13.620 -10.489 -8.701 1.00 23.33 H new ATOM 0 HH21 ARG A 39 10.758 -11.094 -10.669 1.00 11.34 H new ATOM 0 HH22 ARG A 39 12.412 -11.596 -10.302 1.00 11.34 H new ATOM 557 N CYS A 40 9.259 -3.898 -8.318 1.00 24.43 N ATOM 558 CA CYS A 40 9.321 -2.479 -7.991 1.00 12.02 C ATOM 559 C CYS A 40 10.710 -1.915 -8.275 1.00 51.22 C ATOM 560 O CYS A 40 11.674 -2.233 -7.580 1.00 63.44 O ATOM 561 CB CYS A 40 8.959 -2.257 -6.521 1.00 1.41 C ATOM 562 SG CYS A 40 7.229 -2.655 -6.112 1.00 62.43 S ATOM 0 H CYS A 40 9.054 -4.505 -7.524 1.00 24.43 H new ATOM 0 HA CYS A 40 8.600 -1.955 -8.619 1.00 12.02 H new ATOM 0 HB2 CYS A 40 9.617 -2.865 -5.900 1.00 1.41 H new ATOM 0 HB3 CYS A 40 9.151 -1.215 -6.264 1.00 1.41 H new ATOM 567 N MET A 41 10.803 -1.075 -9.301 1.00 73.21 N ATOM 568 CA MET A 41 12.073 -0.465 -9.676 1.00 62.44 C ATOM 569 C MET A 41 11.855 0.692 -10.646 1.00 63.44 C ATOM 570 O MET A 41 11.120 1.634 -10.349 1.00 44.34 O ATOM 571 CB MET A 41 12.997 -1.509 -10.308 1.00 1.51 C ATOM 572 CG MET A 41 14.273 -1.748 -9.517 1.00 61.22 C ATOM 573 SD MET A 41 15.720 -1.943 -10.576 1.00 32.24 S ATOM 574 CE MET A 41 16.372 -3.499 -9.974 1.00 3.12 C ATOM 0 H MET A 41 10.014 -0.802 -9.887 1.00 73.21 H new ATOM 0 HA MET A 41 12.541 -0.075 -8.772 1.00 62.44 H new ATOM 0 HB2 MET A 41 12.456 -2.451 -10.403 1.00 1.51 H new ATOM 0 HB3 MET A 41 13.259 -1.188 -11.316 1.00 1.51 H new ATOM 0 HG2 MET A 41 14.436 -0.913 -8.836 1.00 61.22 H new ATOM 0 HG3 MET A 41 14.154 -2.641 -8.903 1.00 61.22 H new ATOM 0 HE1 MET A 41 17.272 -3.757 -10.532 1.00 3.12 H new ATOM 0 HE2 MET A 41 16.616 -3.406 -8.916 1.00 3.12 H new ATOM 0 HE3 MET A 41 15.626 -4.282 -10.107 1.00 3.12 H new TER 584 MET A 41