USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 4 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 118:sc= -0.211 USER MOD Single : A 10 THR OG1 : rot -29:sc= 0.0586 USER MOD Single : A 11 ASN : amide:sc= -0.78 K(o=-0.78,f=-1.6) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -5.24! K(o=-5.2!,f=-1.3) USER MOD Single : A 26 LYS NZ :NH3+ 151:sc= 0.0387 (180deg=-0.168) USER MOD Single : A 31 THR OG1 : rot 83:sc= 1.23 USER MOD Single : A 32 LYS NZ :NH3+ -174:sc=-0.00467 (180deg=-0.0753) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 -2.023 -8.837 -5.608 1.00 25.42 N ATOM 21 CA CYS A 2 -1.146 -7.685 -5.836 1.00 10.23 C ATOM 22 C CYS A 2 -1.972 -6.389 -5.754 1.00 42.31 C ATOM 23 O CYS A 2 -2.490 -5.891 -6.762 1.00 21.01 O ATOM 24 CB CYS A 2 -0.431 -7.830 -7.198 1.00 51.44 C ATOM 25 SG CYS A 2 0.762 -9.201 -7.248 1.00 15.41 S ATOM 0 HA CYS A 2 -0.376 -7.642 -5.066 1.00 10.23 H new ATOM 0 HB2 CYS A 2 -1.178 -7.980 -7.977 1.00 51.44 H new ATOM 0 HB3 CYS A 2 0.087 -6.899 -7.428 1.00 51.44 H new ATOM 30 N TYR A 3 -2.124 -5.883 -4.519 1.00 43.03 N ATOM 31 CA TYR A 3 -2.990 -4.738 -4.212 1.00 41.43 C ATOM 32 C TYR A 3 -2.369 -3.437 -4.724 1.00 22.12 C ATOM 33 O TYR A 3 -1.231 -3.112 -4.380 1.00 15.22 O ATOM 34 CB TYR A 3 -3.236 -4.645 -2.692 1.00 1.41 C ATOM 35 CG TYR A 3 -4.265 -3.582 -2.269 1.00 31.03 C ATOM 36 CD1 TYR A 3 -5.531 -3.544 -2.854 1.00 63.15 C ATOM 37 CD2 TYR A 3 -3.983 -2.628 -1.279 1.00 11.01 C ATOM 38 CE1 TYR A 3 -6.465 -2.603 -2.479 1.00 22.52 C ATOM 39 CE2 TYR A 3 -4.919 -1.688 -0.904 1.00 14.20 C ATOM 40 CZ TYR A 3 -6.157 -1.679 -1.507 1.00 44.33 C ATOM 41 OH TYR A 3 -7.097 -0.739 -1.136 1.00 31.45 O ATOM 0 H TYR A 3 -1.645 -6.261 -3.702 1.00 43.03 H new ATOM 0 HA TYR A 3 -3.945 -4.887 -4.716 1.00 41.43 H new ATOM 0 HB2 TYR A 3 -3.571 -5.618 -2.332 1.00 1.41 H new ATOM 0 HB3 TYR A 3 -2.289 -4.431 -2.197 1.00 1.41 H new ATOM 0 HD1 TYR A 3 -5.784 -4.266 -3.616 1.00 63.15 H new ATOM 0 HD2 TYR A 3 -3.014 -2.630 -0.802 1.00 11.01 H new ATOM 0 HE1 TYR A 3 -7.438 -2.591 -2.948 1.00 22.52 H new ATOM 0 HE2 TYR A 3 -4.682 -0.962 -0.141 1.00 14.20 H new ATOM 0 HH TYR A 3 -6.724 -0.161 -0.438 1.00 31.45 H new ATOM 51 N THR A 4 -3.135 -2.702 -5.532 1.00 14.15 N ATOM 52 CA THR A 4 -2.713 -1.431 -6.115 1.00 33.14 C ATOM 53 C THR A 4 -3.416 -0.270 -5.376 1.00 42.41 C ATOM 54 O THR A 4 -4.646 -0.250 -5.259 1.00 72.35 O ATOM 55 CB THR A 4 -3.042 -1.397 -7.643 1.00 40.15 C ATOM 56 OG1 THR A 4 -2.632 -2.643 -8.253 1.00 10.11 O ATOM 57 CG2 THR A 4 -2.338 -0.223 -8.351 1.00 52.31 C ATOM 0 H THR A 4 -4.079 -2.978 -5.802 1.00 14.15 H new ATOM 0 HA THR A 4 -1.634 -1.321 -6.002 1.00 33.14 H new ATOM 0 HB THR A 4 -4.118 -1.260 -7.752 1.00 40.15 H new ATOM 0 HG1 THR A 4 -2.840 -2.622 -9.210 1.00 10.11 H new ATOM 0 HG21 THR A 4 -2.591 -0.233 -9.411 1.00 52.31 H new ATOM 0 HG22 THR A 4 -2.665 0.718 -7.909 1.00 52.31 H new ATOM 0 HG23 THR A 4 -1.259 -0.322 -8.235 1.00 52.31 H new ATOM 65 N PHE A 5 -2.612 0.677 -4.859 1.00 60.45 N ATOM 66 CA PHE A 5 -3.084 1.838 -4.078 1.00 44.41 C ATOM 67 C PHE A 5 -2.204 3.044 -4.418 1.00 11.42 C ATOM 68 O PHE A 5 -0.982 2.932 -4.460 1.00 63.33 O ATOM 69 CB PHE A 5 -3.056 1.520 -2.547 1.00 4.11 C ATOM 70 CG PHE A 5 -1.796 0.802 -2.051 1.00 42.24 C ATOM 71 CD1 PHE A 5 -1.637 -0.560 -2.279 1.00 52.23 C ATOM 72 CD2 PHE A 5 -0.785 1.463 -1.358 1.00 33.35 C ATOM 73 CE1 PHE A 5 -0.536 -1.246 -1.838 1.00 5.22 C ATOM 74 CE2 PHE A 5 0.324 0.766 -0.908 1.00 63.41 C ATOM 75 CZ PHE A 5 0.448 -0.590 -1.153 1.00 72.03 C ATOM 0 H PHE A 5 -1.599 0.658 -4.974 1.00 60.45 H new ATOM 0 HA PHE A 5 -4.118 2.067 -4.336 1.00 44.41 H new ATOM 0 HB2 PHE A 5 -3.162 2.455 -1.996 1.00 4.11 H new ATOM 0 HB3 PHE A 5 -3.924 0.906 -2.304 1.00 4.11 H new ATOM 0 HD1 PHE A 5 -2.404 -1.094 -2.820 1.00 52.23 H new ATOM 0 HD2 PHE A 5 -0.866 2.524 -1.171 1.00 33.35 H new ATOM 0 HE1 PHE A 5 -0.446 -2.305 -2.032 1.00 5.22 H new ATOM 0 HE2 PHE A 5 1.098 1.285 -0.362 1.00 63.41 H new ATOM 0 HZ PHE A 5 1.318 -1.127 -0.805 1.00 72.03 H new ATOM 85 N ARG A 6 -2.832 4.205 -4.603 1.00 33.13 N ATOM 86 CA ARG A 6 -2.194 5.396 -5.175 1.00 44.45 C ATOM 87 C ARG A 6 -2.218 6.532 -4.155 1.00 30.13 C ATOM 88 O ARG A 6 -3.297 6.983 -3.752 1.00 14.44 O ATOM 89 CB ARG A 6 -2.944 5.797 -6.475 1.00 73.11 C ATOM 90 CG ARG A 6 -2.344 7.001 -7.228 1.00 73.44 C ATOM 91 CD ARG A 6 -3.107 7.330 -8.523 1.00 54.15 C ATOM 92 NE ARG A 6 -2.507 8.458 -9.257 1.00 75.42 N ATOM 93 CZ ARG A 6 -3.013 9.006 -10.377 1.00 13.23 C ATOM 94 NH1 ARG A 6 -4.151 8.555 -10.913 1.00 1.25 N ATOM 95 NH2 ARG A 6 -2.360 9.992 -10.978 1.00 64.01 N ATOM 0 H ARG A 6 -3.811 4.349 -4.357 1.00 33.13 H new ATOM 0 HA ARG A 6 -1.154 5.184 -5.421 1.00 44.45 H new ATOM 0 HB2 ARG A 6 -2.960 4.939 -7.147 1.00 73.11 H new ATOM 0 HB3 ARG A 6 -3.980 6.024 -6.224 1.00 73.11 H new ATOM 0 HG2 ARG A 6 -2.352 7.874 -6.575 1.00 73.44 H new ATOM 0 HG3 ARG A 6 -1.302 6.792 -7.468 1.00 73.44 H new ATOM 0 HD2 ARG A 6 -3.124 6.450 -9.165 1.00 54.15 H new ATOM 0 HD3 ARG A 6 -4.143 7.567 -8.281 1.00 54.15 H new ATOM 0 HE ARG A 6 -1.642 8.854 -8.888 1.00 75.42 H new ATOM 0 HH11 ARG A 6 -4.651 7.783 -10.473 1.00 1.25 H new ATOM 0 HH12 ARG A 6 -4.519 8.983 -11.762 1.00 1.25 H new ATOM 0 HH21 ARG A 6 -1.479 10.331 -10.591 1.00 64.01 H new ATOM 0 HH22 ARG A 6 -2.739 10.411 -11.827 1.00 64.01 H new ATOM 109 N SER A 7 -1.033 6.980 -3.726 1.00 70.25 N ATOM 110 CA SER A 7 -0.911 8.080 -2.758 1.00 32.14 C ATOM 111 C SER A 7 -1.068 9.426 -3.474 1.00 73.03 C ATOM 112 O SER A 7 -0.394 9.679 -4.480 1.00 52.40 O ATOM 113 CB SER A 7 0.430 8.007 -1.991 1.00 45.44 C ATOM 114 OG SER A 7 0.563 9.070 -1.054 1.00 14.20 O ATOM 0 H SER A 7 -0.140 6.597 -4.035 1.00 70.25 H new ATOM 0 HA SER A 7 -1.709 7.983 -2.021 1.00 32.14 H new ATOM 0 HB2 SER A 7 0.499 7.052 -1.469 1.00 45.44 H new ATOM 0 HB3 SER A 7 1.257 8.043 -2.701 1.00 45.44 H new ATOM 0 HG SER A 7 0.630 8.701 -0.148 1.00 14.20 H new ATOM 120 N GLU A 8 -1.978 10.267 -2.940 1.00 53.50 N ATOM 121 CA GLU A 8 -2.224 11.640 -3.430 1.00 14.12 C ATOM 122 C GLU A 8 -0.981 12.529 -3.228 1.00 11.43 C ATOM 123 O GLU A 8 -0.757 13.492 -3.965 1.00 55.12 O ATOM 124 CB GLU A 8 -3.430 12.261 -2.672 1.00 51.01 C ATOM 125 CG GLU A 8 -4.745 11.470 -2.788 1.00 60.31 C ATOM 126 CD GLU A 8 -5.882 12.108 -1.970 1.00 63.00 C ATOM 127 OE1 GLU A 8 -6.511 13.072 -2.460 1.00 52.41 O ATOM 128 OE2 GLU A 8 -6.134 11.666 -0.826 1.00 31.32 O ATOM 0 H GLU A 8 -2.568 10.010 -2.149 1.00 53.50 H new ATOM 0 HA GLU A 8 -2.445 11.587 -4.496 1.00 14.12 H new ATOM 0 HB2 GLU A 8 -3.170 12.352 -1.617 1.00 51.01 H new ATOM 0 HB3 GLU A 8 -3.596 13.271 -3.048 1.00 51.01 H new ATOM 0 HG2 GLU A 8 -5.041 11.413 -3.835 1.00 60.31 H new ATOM 0 HG3 GLU A 8 -4.583 10.448 -2.446 1.00 60.31 H new ATOM 135 N CYS A 9 -0.168 12.148 -2.229 1.00 60.34 N ATOM 136 CA CYS A 9 1.017 12.902 -1.788 1.00 71.03 C ATOM 137 C CYS A 9 2.252 12.663 -2.696 1.00 51.31 C ATOM 138 O CYS A 9 3.347 13.152 -2.394 1.00 13.12 O ATOM 139 CB CYS A 9 1.323 12.487 -0.341 1.00 14.21 C ATOM 140 SG CYS A 9 -0.122 12.572 0.769 1.00 61.03 S ATOM 0 H CYS A 9 -0.319 11.292 -1.696 1.00 60.34 H new ATOM 0 HA CYS A 9 0.800 13.968 -1.853 1.00 71.03 H new ATOM 0 HB2 CYS A 9 1.712 11.469 -0.339 1.00 14.21 H new ATOM 0 HB3 CYS A 9 2.111 13.129 0.053 1.00 14.21 H new ATOM 145 N THR A 10 2.066 11.910 -3.797 1.00 24.23 N ATOM 146 CA THR A 10 3.140 11.601 -4.763 1.00 35.44 C ATOM 147 C THR A 10 2.562 11.386 -6.187 1.00 61.51 C ATOM 148 O THR A 10 3.307 11.404 -7.173 1.00 21.41 O ATOM 149 CB THR A 10 3.959 10.347 -4.301 1.00 73.42 C ATOM 150 OG1 THR A 10 5.115 10.154 -5.134 1.00 21.14 O ATOM 151 CG2 THR A 10 3.112 9.069 -4.306 1.00 54.21 C ATOM 0 H THR A 10 1.166 11.498 -4.043 1.00 24.23 H new ATOM 0 HA THR A 10 3.816 12.455 -4.799 1.00 35.44 H new ATOM 0 HB THR A 10 4.275 10.543 -3.276 1.00 73.42 H new ATOM 0 HG1 THR A 10 4.930 10.494 -6.034 1.00 21.14 H new ATOM 0 HG21 THR A 10 3.722 8.227 -3.979 1.00 54.21 H new ATOM 0 HG22 THR A 10 2.267 9.190 -3.628 1.00 54.21 H new ATOM 0 HG23 THR A 10 2.744 8.880 -5.315 1.00 54.21 H new ATOM 159 N ASN A 11 1.220 11.197 -6.263 1.00 52.33 N ATOM 160 CA ASN A 11 0.452 10.993 -7.522 1.00 13.21 C ATOM 161 C ASN A 11 0.787 9.626 -8.190 1.00 51.34 C ATOM 162 O ASN A 11 0.384 9.347 -9.325 1.00 44.31 O ATOM 163 CB ASN A 11 0.629 12.227 -8.480 1.00 12.10 C ATOM 164 CG ASN A 11 -0.256 12.209 -9.739 1.00 72.34 C ATOM 165 OD1 ASN A 11 0.163 11.780 -10.818 1.00 14.12 O ATOM 166 ND2 ASN A 11 -1.503 12.641 -9.601 1.00 62.31 N ATOM 0 H ASN A 11 0.627 11.182 -5.433 1.00 52.33 H new ATOM 0 HA ASN A 11 -0.609 10.937 -7.280 1.00 13.21 H new ATOM 0 HB2 ASN A 11 0.416 13.137 -7.918 1.00 12.10 H new ATOM 0 HB3 ASN A 11 1.673 12.280 -8.789 1.00 12.10 H new ATOM 0 HD21 ASN A 11 -2.140 12.623 -10.397 1.00 62.31 H new ATOM 0 HD22 ASN A 11 -1.825 12.991 -8.698 1.00 62.31 H new ATOM 173 N LYS A 12 1.448 8.732 -7.427 1.00 35.55 N ATOM 174 CA LYS A 12 1.963 7.440 -7.934 1.00 15.05 C ATOM 175 C LYS A 12 1.259 6.265 -7.237 1.00 61.13 C ATOM 176 O LYS A 12 0.922 6.352 -6.047 1.00 23.44 O ATOM 177 CB LYS A 12 3.492 7.350 -7.697 1.00 23.23 C ATOM 178 CG LYS A 12 4.307 8.459 -8.395 1.00 43.13 C ATOM 179 CD LYS A 12 5.808 8.423 -8.019 1.00 43.42 C ATOM 180 CE LYS A 12 6.602 9.593 -8.627 1.00 50.24 C ATOM 181 NZ LYS A 12 8.030 9.580 -8.207 1.00 23.34 N ATOM 0 H LYS A 12 1.641 8.885 -6.437 1.00 35.55 H new ATOM 0 HA LYS A 12 1.759 7.383 -9.003 1.00 15.05 H new ATOM 0 HB2 LYS A 12 3.685 7.393 -6.625 1.00 23.23 H new ATOM 0 HB3 LYS A 12 3.846 6.380 -8.046 1.00 23.23 H new ATOM 0 HG2 LYS A 12 4.205 8.354 -9.475 1.00 43.13 H new ATOM 0 HG3 LYS A 12 3.893 9.431 -8.128 1.00 43.13 H new ATOM 0 HD2 LYS A 12 5.907 8.447 -6.934 1.00 43.42 H new ATOM 0 HD3 LYS A 12 6.240 7.481 -8.357 1.00 43.42 H new ATOM 0 HE2 LYS A 12 6.544 9.543 -9.714 1.00 50.24 H new ATOM 0 HE3 LYS A 12 6.145 10.536 -8.326 1.00 50.24 H new ATOM 0 HZ1 LYS A 12 8.526 10.385 -8.640 1.00 23.34 H new ATOM 0 HZ2 LYS A 12 8.088 9.654 -7.171 1.00 23.34 H new ATOM 0 HZ3 LYS A 12 8.475 8.692 -8.516 1.00 23.34 H new ATOM 195 N GLU A 13 1.045 5.175 -7.995 1.00 13.45 N ATOM 196 CA GLU A 13 0.429 3.930 -7.491 1.00 33.12 C ATOM 197 C GLU A 13 1.509 2.969 -6.955 1.00 4.31 C ATOM 198 O GLU A 13 2.681 3.052 -7.345 1.00 51.12 O ATOM 199 CB GLU A 13 -0.487 3.266 -8.576 1.00 2.13 C ATOM 200 CG GLU A 13 0.168 2.894 -9.938 1.00 33.32 C ATOM 201 CD GLU A 13 1.113 1.669 -9.905 1.00 5.40 C ATOM 202 OE1 GLU A 13 0.690 0.595 -9.429 1.00 64.54 O ATOM 203 OE2 GLU A 13 2.274 1.773 -10.359 1.00 2.11 O ATOM 0 H GLU A 13 1.296 5.131 -8.983 1.00 13.45 H new ATOM 0 HA GLU A 13 -0.222 4.180 -6.653 1.00 33.12 H new ATOM 0 HB2 GLU A 13 -0.912 2.358 -8.148 1.00 2.13 H new ATOM 0 HB3 GLU A 13 -1.317 3.943 -8.776 1.00 2.13 H new ATOM 0 HG2 GLU A 13 -0.623 2.702 -10.663 1.00 33.32 H new ATOM 0 HG3 GLU A 13 0.729 3.755 -10.300 1.00 33.32 H new ATOM 210 N PHE A 14 1.097 2.090 -6.035 1.00 43.00 N ATOM 211 CA PHE A 14 1.974 1.127 -5.350 1.00 12.41 C ATOM 212 C PHE A 14 1.299 -0.241 -5.382 1.00 73.02 C ATOM 213 O PHE A 14 0.122 -0.349 -5.044 1.00 44.54 O ATOM 214 CB PHE A 14 2.213 1.552 -3.873 1.00 53.32 C ATOM 215 CG PHE A 14 2.775 2.953 -3.712 1.00 33.04 C ATOM 216 CD1 PHE A 14 4.145 3.190 -3.817 1.00 11.52 C ATOM 217 CD2 PHE A 14 1.929 4.038 -3.490 1.00 42.32 C ATOM 218 CE1 PHE A 14 4.646 4.467 -3.688 1.00 44.01 C ATOM 219 CE2 PHE A 14 2.434 5.307 -3.367 1.00 65.13 C ATOM 220 CZ PHE A 14 3.786 5.522 -3.471 1.00 12.40 C ATOM 0 H PHE A 14 0.124 2.025 -5.738 1.00 43.00 H new ATOM 0 HA PHE A 14 2.939 1.093 -5.855 1.00 12.41 H new ATOM 0 HB2 PHE A 14 1.270 1.486 -3.331 1.00 53.32 H new ATOM 0 HB3 PHE A 14 2.898 0.842 -3.409 1.00 53.32 H new ATOM 0 HD1 PHE A 14 4.819 2.366 -4.001 1.00 11.52 H new ATOM 0 HD2 PHE A 14 0.864 3.878 -3.414 1.00 42.32 H new ATOM 0 HE1 PHE A 14 5.710 4.641 -3.757 1.00 44.01 H new ATOM 0 HE2 PHE A 14 1.768 6.138 -3.188 1.00 65.13 H new ATOM 0 HZ PHE A 14 4.178 6.524 -3.382 1.00 12.40 H new ATOM 230 N THR A 15 2.038 -1.271 -5.790 1.00 20.32 N ATOM 231 CA THR A 15 1.523 -2.637 -5.892 1.00 54.40 C ATOM 232 C THR A 15 2.268 -3.551 -4.906 1.00 41.40 C ATOM 233 O THR A 15 3.480 -3.758 -5.050 1.00 72.25 O ATOM 234 CB THR A 15 1.706 -3.163 -7.345 1.00 11.23 C ATOM 235 OG1 THR A 15 1.099 -2.244 -8.284 1.00 31.11 O ATOM 236 CG2 THR A 15 1.095 -4.558 -7.543 1.00 51.44 C ATOM 0 H THR A 15 3.017 -1.182 -6.061 1.00 20.32 H new ATOM 0 HA THR A 15 0.461 -2.638 -5.644 1.00 54.40 H new ATOM 0 HB THR A 15 2.779 -3.237 -7.524 1.00 11.23 H new ATOM 0 HG1 THR A 15 1.220 -2.581 -9.196 1.00 31.11 H new ATOM 0 HG21 THR A 15 1.249 -4.880 -8.573 1.00 51.44 H new ATOM 0 HG22 THR A 15 1.575 -5.265 -6.866 1.00 51.44 H new ATOM 0 HG23 THR A 15 0.027 -4.521 -7.331 1.00 51.44 H new ATOM 244 N VAL A 16 1.553 -4.103 -3.906 1.00 63.34 N ATOM 245 CA VAL A 16 2.153 -5.020 -2.924 1.00 1.20 C ATOM 246 C VAL A 16 1.522 -6.420 -3.063 1.00 42.14 C ATOM 247 O VAL A 16 0.307 -6.611 -2.907 1.00 52.04 O ATOM 248 CB VAL A 16 2.065 -4.442 -1.454 1.00 12.53 C ATOM 249 CG1 VAL A 16 0.630 -4.438 -0.867 1.00 45.02 C ATOM 250 CG2 VAL A 16 3.063 -5.159 -0.514 1.00 72.35 C ATOM 0 H VAL A 16 0.559 -3.928 -3.759 1.00 63.34 H new ATOM 0 HA VAL A 16 3.218 -5.118 -3.134 1.00 1.20 H new ATOM 0 HB VAL A 16 2.351 -3.393 -1.526 1.00 12.53 H new ATOM 0 HG11 VAL A 16 0.651 -4.028 0.143 1.00 45.02 H new ATOM 0 HG12 VAL A 16 -0.018 -3.826 -1.494 1.00 45.02 H new ATOM 0 HG13 VAL A 16 0.247 -5.458 -0.836 1.00 45.02 H new ATOM 0 HG21 VAL A 16 2.981 -4.742 0.490 1.00 72.35 H new ATOM 0 HG22 VAL A 16 2.834 -6.224 -0.484 1.00 72.35 H new ATOM 0 HG23 VAL A 16 4.078 -5.017 -0.884 1.00 72.35 H new ATOM 260 N CYS A 17 2.363 -7.391 -3.428 1.00 24.02 N ATOM 261 CA CYS A 17 1.961 -8.784 -3.655 1.00 34.44 C ATOM 262 C CYS A 17 2.251 -9.605 -2.396 1.00 71.44 C ATOM 263 O CYS A 17 3.276 -10.292 -2.298 1.00 23.42 O ATOM 264 CB CYS A 17 2.698 -9.353 -4.896 1.00 31.31 C ATOM 265 SG CYS A 17 2.431 -8.392 -6.422 1.00 31.24 S ATOM 0 H CYS A 17 3.359 -7.230 -3.577 1.00 24.02 H new ATOM 0 HA CYS A 17 0.891 -8.837 -3.857 1.00 34.44 H new ATOM 0 HB2 CYS A 17 3.767 -9.391 -4.685 1.00 31.31 H new ATOM 0 HB3 CYS A 17 2.369 -10.379 -5.063 1.00 31.31 H new ATOM 270 N ARG A 18 1.369 -9.468 -1.392 1.00 44.44 N ATOM 271 CA ARG A 18 1.470 -10.240 -0.145 1.00 73.23 C ATOM 272 C ARG A 18 0.560 -11.481 -0.240 1.00 31.41 C ATOM 273 O ARG A 18 -0.556 -11.376 -0.761 1.00 74.35 O ATOM 274 CB ARG A 18 1.086 -9.376 1.085 1.00 1.04 C ATOM 275 CG ARG A 18 2.003 -8.158 1.339 1.00 33.41 C ATOM 276 CD ARG A 18 3.466 -8.552 1.625 1.00 62.12 C ATOM 277 NE ARG A 18 4.319 -7.378 1.894 1.00 72.35 N ATOM 278 CZ ARG A 18 5.665 -7.395 1.946 1.00 22.34 C ATOM 279 NH1 ARG A 18 6.348 -8.521 1.747 1.00 42.32 N ATOM 280 NH2 ARG A 18 6.328 -6.269 2.190 1.00 71.42 N ATOM 0 H ARG A 18 0.576 -8.827 -1.421 1.00 44.44 H new ATOM 0 HA ARG A 18 2.505 -10.556 -0.011 1.00 73.23 H new ATOM 0 HB2 ARG A 18 0.063 -9.021 0.956 1.00 1.04 H new ATOM 0 HB3 ARG A 18 1.094 -10.009 1.972 1.00 1.04 H new ATOM 0 HG2 ARG A 18 1.973 -7.501 0.470 1.00 33.41 H new ATOM 0 HG3 ARG A 18 1.615 -7.588 2.183 1.00 33.41 H new ATOM 0 HD2 ARG A 18 3.498 -9.226 2.481 1.00 62.12 H new ATOM 0 HD3 ARG A 18 3.866 -9.101 0.772 1.00 62.12 H new ATOM 0 HE ARG A 18 3.853 -6.485 2.053 1.00 72.35 H new ATOM 0 HH11 ARG A 18 5.852 -9.391 1.551 1.00 42.32 H new ATOM 0 HH12 ARG A 18 7.367 -8.514 1.790 1.00 42.32 H new ATOM 0 HH21 ARG A 18 5.818 -5.398 2.337 1.00 71.42 H new ATOM 0 HH22 ARG A 18 7.347 -6.276 2.231 1.00 71.42 H new ATOM 294 N PRO A 19 1.031 -12.678 0.244 1.00 4.43 N ATOM 295 CA PRO A 19 0.240 -13.946 0.241 1.00 2.13 C ATOM 296 C PRO A 19 -1.149 -13.842 0.915 1.00 63.41 C ATOM 297 O PRO A 19 -2.081 -14.567 0.542 1.00 31.35 O ATOM 298 CB PRO A 19 1.150 -14.939 1.005 1.00 3.14 C ATOM 299 CG PRO A 19 2.539 -14.405 0.809 1.00 42.34 C ATOM 300 CD PRO A 19 2.397 -12.902 0.795 1.00 60.45 C ATOM 0 HA PRO A 19 -0.000 -14.247 -0.779 1.00 2.13 H new ATOM 0 HB2 PRO A 19 0.888 -14.984 2.062 1.00 3.14 H new ATOM 0 HB3 PRO A 19 1.054 -15.950 0.609 1.00 3.14 H new ATOM 0 HG2 PRO A 19 3.201 -14.729 1.612 1.00 42.34 H new ATOM 0 HG3 PRO A 19 2.970 -14.767 -0.124 1.00 42.34 H new ATOM 0 HD2 PRO A 19 2.498 -12.481 1.795 1.00 60.45 H new ATOM 0 HD3 PRO A 19 3.161 -12.434 0.174 1.00 60.45 H new ATOM 308 N ASN A 20 -1.290 -12.928 1.896 1.00 34.24 N ATOM 309 CA ASN A 20 -2.554 -12.742 2.647 1.00 22.53 C ATOM 310 C ASN A 20 -2.897 -11.233 2.799 1.00 41.31 C ATOM 311 O ASN A 20 -1.980 -10.397 2.881 1.00 74.44 O ATOM 312 CB ASN A 20 -2.474 -13.447 4.031 1.00 32.11 C ATOM 313 CG ASN A 20 -1.359 -12.924 4.934 1.00 41.14 C ATOM 314 OD1 ASN A 20 -0.241 -13.429 4.924 1.00 51.30 O ATOM 315 ND2 ASN A 20 -1.657 -11.929 5.735 1.00 34.54 N ATOM 0 H ASN A 20 -0.540 -12.302 2.190 1.00 34.24 H new ATOM 0 HA ASN A 20 -3.361 -13.204 2.079 1.00 22.53 H new ATOM 0 HB2 ASN A 20 -3.428 -13.327 4.544 1.00 32.11 H new ATOM 0 HB3 ASN A 20 -2.329 -14.516 3.874 1.00 32.11 H new ATOM 0 HD21 ASN A 20 -0.951 -11.557 6.370 1.00 34.54 H new ATOM 0 HD22 ASN A 20 -2.595 -11.528 5.723 1.00 34.54 H new ATOM 322 N PRO A 21 -4.232 -10.870 2.837 1.00 60.34 N ATOM 323 CA PRO A 21 -4.705 -9.460 2.946 1.00 44.34 C ATOM 324 C PRO A 21 -4.276 -8.748 4.248 1.00 31.33 C ATOM 325 O PRO A 21 -4.204 -7.524 4.263 1.00 43.13 O ATOM 326 CB PRO A 21 -6.256 -9.571 2.843 1.00 75.20 C ATOM 327 CG PRO A 21 -6.558 -10.984 3.234 1.00 53.35 C ATOM 328 CD PRO A 21 -5.391 -11.800 2.722 1.00 41.23 C ATOM 0 HA PRO A 21 -4.261 -8.843 2.165 1.00 44.34 H new ATOM 0 HB2 PRO A 21 -6.750 -8.861 3.507 1.00 75.20 H new ATOM 0 HB3 PRO A 21 -6.603 -9.356 1.832 1.00 75.20 H new ATOM 0 HG2 PRO A 21 -6.660 -11.079 4.315 1.00 53.35 H new ATOM 0 HG3 PRO A 21 -7.497 -11.321 2.794 1.00 53.35 H new ATOM 0 HD2 PRO A 21 -5.241 -12.701 3.316 1.00 41.23 H new ATOM 0 HD3 PRO A 21 -5.547 -12.120 1.692 1.00 41.23 H new ATOM 336 N GLU A 22 -3.984 -9.520 5.324 1.00 1.54 N ATOM 337 CA GLU A 22 -3.554 -8.950 6.635 1.00 61.00 C ATOM 338 C GLU A 22 -2.257 -8.141 6.456 1.00 62.22 C ATOM 339 O GLU A 22 -2.164 -6.985 6.903 1.00 11.15 O ATOM 340 CB GLU A 22 -3.330 -10.056 7.720 1.00 60.22 C ATOM 341 CG GLU A 22 -4.591 -10.817 8.183 1.00 24.15 C ATOM 342 CD GLU A 22 -5.354 -11.518 7.048 1.00 51.10 C ATOM 343 OE1 GLU A 22 -4.768 -12.405 6.379 1.00 22.42 O ATOM 344 OE2 GLU A 22 -6.521 -11.162 6.785 1.00 43.54 O ATOM 0 H GLU A 22 -4.037 -10.539 5.314 1.00 1.54 H new ATOM 0 HA GLU A 22 -4.358 -8.301 6.982 1.00 61.00 H new ATOM 0 HB2 GLU A 22 -2.616 -10.781 7.329 1.00 60.22 H new ATOM 0 HB3 GLU A 22 -2.869 -9.593 8.592 1.00 60.22 H new ATOM 0 HG2 GLU A 22 -4.301 -11.561 8.925 1.00 24.15 H new ATOM 0 HG3 GLU A 22 -5.263 -10.117 8.679 1.00 24.15 H new ATOM 351 N GLU A 23 -1.272 -8.764 5.762 1.00 42.32 N ATOM 352 CA GLU A 23 0.005 -8.110 5.425 1.00 54.11 C ATOM 353 C GLU A 23 -0.239 -6.908 4.497 1.00 54.40 C ATOM 354 O GLU A 23 0.321 -5.841 4.714 1.00 22.25 O ATOM 355 CB GLU A 23 0.999 -9.093 4.754 1.00 20.32 C ATOM 356 CG GLU A 23 1.448 -10.289 5.608 1.00 12.04 C ATOM 357 CD GLU A 23 2.509 -11.140 4.896 1.00 61.22 C ATOM 358 OE1 GLU A 23 2.146 -11.914 3.992 1.00 12.31 O ATOM 359 OE2 GLU A 23 3.716 -11.008 5.207 1.00 1.22 O ATOM 0 H GLU A 23 -1.345 -9.724 5.426 1.00 42.32 H new ATOM 0 HA GLU A 23 0.450 -7.767 6.359 1.00 54.11 H new ATOM 0 HB2 GLU A 23 0.540 -9.476 3.842 1.00 20.32 H new ATOM 0 HB3 GLU A 23 1.885 -8.534 4.454 1.00 20.32 H new ATOM 0 HG2 GLU A 23 1.849 -9.928 6.555 1.00 12.04 H new ATOM 0 HG3 GLU A 23 0.584 -10.910 5.844 1.00 12.04 H new ATOM 366 N VAL A 24 -1.123 -7.113 3.493 1.00 73.21 N ATOM 367 CA VAL A 24 -1.483 -6.095 2.478 1.00 10.23 C ATOM 368 C VAL A 24 -1.961 -4.778 3.128 1.00 3.20 C ATOM 369 O VAL A 24 -1.491 -3.708 2.755 1.00 33.30 O ATOM 370 CB VAL A 24 -2.606 -6.631 1.497 1.00 61.35 C ATOM 371 CG1 VAL A 24 -3.242 -5.498 0.665 1.00 61.40 C ATOM 372 CG2 VAL A 24 -2.074 -7.747 0.570 1.00 62.43 C ATOM 0 H VAL A 24 -1.612 -7.999 3.363 1.00 73.21 H new ATOM 0 HA VAL A 24 -0.576 -5.893 1.909 1.00 10.23 H new ATOM 0 HB VAL A 24 -3.385 -7.057 2.129 1.00 61.35 H new ATOM 0 HG11 VAL A 24 -4.006 -5.914 0.008 1.00 61.40 H new ATOM 0 HG12 VAL A 24 -3.697 -4.767 1.333 1.00 61.40 H new ATOM 0 HG13 VAL A 24 -2.473 -5.011 0.065 1.00 61.40 H new ATOM 0 HG21 VAL A 24 -2.875 -8.087 -0.087 1.00 62.43 H new ATOM 0 HG22 VAL A 24 -1.252 -7.359 -0.031 1.00 62.43 H new ATOM 0 HG23 VAL A 24 -1.720 -8.583 1.173 1.00 62.43 H new ATOM 382 N GLU A 25 -2.887 -4.890 4.101 1.00 52.21 N ATOM 383 CA GLU A 25 -3.503 -3.730 4.786 1.00 21.52 C ATOM 384 C GLU A 25 -2.451 -2.960 5.594 1.00 3.40 C ATOM 385 O GLU A 25 -2.386 -1.732 5.535 1.00 31.20 O ATOM 386 CB GLU A 25 -4.656 -4.217 5.704 1.00 25.25 C ATOM 387 CG GLU A 25 -5.786 -4.939 4.948 1.00 45.04 C ATOM 388 CD GLU A 25 -6.826 -5.604 5.865 1.00 43.00 C ATOM 389 OE1 GLU A 25 -6.575 -6.728 6.349 1.00 32.22 O ATOM 390 OE2 GLU A 25 -7.900 -5.004 6.103 1.00 62.42 O ATOM 0 H GLU A 25 -3.232 -5.789 4.437 1.00 52.21 H new ATOM 0 HA GLU A 25 -3.913 -3.051 4.038 1.00 21.52 H new ATOM 0 HB2 GLU A 25 -4.248 -4.890 6.459 1.00 25.25 H new ATOM 0 HB3 GLU A 25 -5.074 -3.360 6.233 1.00 25.25 H new ATOM 0 HG2 GLU A 25 -6.292 -4.222 4.301 1.00 45.04 H new ATOM 0 HG3 GLU A 25 -5.348 -5.699 4.301 1.00 45.04 H new ATOM 397 N LYS A 26 -1.611 -3.731 6.306 1.00 60.31 N ATOM 398 CA LYS A 26 -0.484 -3.234 7.107 1.00 2.15 C ATOM 399 C LYS A 26 0.541 -2.471 6.231 1.00 22.23 C ATOM 400 O LYS A 26 1.117 -1.472 6.667 1.00 21.23 O ATOM 401 CB LYS A 26 0.160 -4.463 7.788 1.00 24.01 C ATOM 402 CG LYS A 26 1.348 -4.190 8.728 1.00 71.31 C ATOM 403 CD LYS A 26 1.940 -5.497 9.297 1.00 22.42 C ATOM 404 CE LYS A 26 2.490 -6.428 8.202 1.00 52.02 C ATOM 405 NZ LYS A 26 3.540 -5.767 7.383 1.00 32.00 N ATOM 0 H LYS A 26 -1.702 -4.746 6.340 1.00 60.31 H new ATOM 0 HA LYS A 26 -0.831 -2.520 7.854 1.00 2.15 H new ATOM 0 HB2 LYS A 26 -0.612 -4.980 8.357 1.00 24.01 H new ATOM 0 HB3 LYS A 26 0.494 -5.148 7.008 1.00 24.01 H new ATOM 0 HG2 LYS A 26 2.122 -3.646 8.187 1.00 71.31 H new ATOM 0 HG3 LYS A 26 1.023 -3.551 9.549 1.00 71.31 H new ATOM 0 HD2 LYS A 26 2.740 -5.254 9.997 1.00 22.42 H new ATOM 0 HD3 LYS A 26 1.171 -6.023 9.862 1.00 22.42 H new ATOM 0 HE2 LYS A 26 2.902 -7.326 8.663 1.00 52.02 H new ATOM 0 HE3 LYS A 26 1.673 -6.748 7.555 1.00 52.02 H new ATOM 0 HZ1 LYS A 26 4.204 -6.483 7.025 1.00 32.00 H new ATOM 0 HZ2 LYS A 26 3.096 -5.275 6.581 1.00 32.00 H new ATOM 0 HZ3 LYS A 26 4.055 -5.079 7.969 1.00 32.00 H new ATOM 419 N GLU A 27 0.725 -2.953 4.988 1.00 52.00 N ATOM 420 CA GLU A 27 1.626 -2.347 3.999 1.00 33.12 C ATOM 421 C GLU A 27 0.981 -1.106 3.378 1.00 13.43 C ATOM 422 O GLU A 27 1.628 -0.079 3.224 1.00 33.35 O ATOM 423 CB GLU A 27 1.969 -3.373 2.882 1.00 14.44 C ATOM 424 CG GLU A 27 2.801 -4.578 3.347 1.00 54.14 C ATOM 425 CD GLU A 27 4.179 -4.184 3.888 1.00 10.03 C ATOM 426 OE1 GLU A 27 5.041 -3.777 3.074 1.00 22.11 O ATOM 427 OE2 GLU A 27 4.410 -4.274 5.115 1.00 64.03 O ATOM 0 H GLU A 27 0.245 -3.784 4.641 1.00 52.00 H new ATOM 0 HA GLU A 27 2.544 -2.052 4.507 1.00 33.12 H new ATOM 0 HB2 GLU A 27 1.039 -3.738 2.446 1.00 14.44 H new ATOM 0 HB3 GLU A 27 2.512 -2.858 2.090 1.00 14.44 H new ATOM 0 HG2 GLU A 27 2.252 -5.113 4.122 1.00 54.14 H new ATOM 0 HG3 GLU A 27 2.928 -5.268 2.513 1.00 54.14 H new ATOM 434 N ALA A 28 -0.320 -1.227 3.065 1.00 4.12 N ATOM 435 CA ALA A 28 -1.045 -0.249 2.248 1.00 53.53 C ATOM 436 C ALA A 28 -1.128 1.098 2.958 1.00 62.55 C ATOM 437 O ALA A 28 -0.673 2.109 2.426 1.00 3.03 O ATOM 438 CB ALA A 28 -2.446 -0.785 1.889 1.00 31.35 C ATOM 0 H ALA A 28 -0.897 -2.009 3.374 1.00 4.12 H new ATOM 0 HA ALA A 28 -0.495 -0.095 1.320 1.00 53.53 H new ATOM 0 HB1 ALA A 28 -2.973 -0.048 1.282 1.00 31.35 H new ATOM 0 HB2 ALA A 28 -2.347 -1.714 1.327 1.00 31.35 H new ATOM 0 HB3 ALA A 28 -3.009 -0.972 2.803 1.00 31.35 H new ATOM 444 N ARG A 29 -1.627 1.059 4.202 1.00 25.40 N ATOM 445 CA ARG A 29 -1.854 2.255 5.027 1.00 45.50 C ATOM 446 C ARG A 29 -0.531 2.990 5.326 1.00 22.55 C ATOM 447 O ARG A 29 -0.489 4.220 5.302 1.00 12.25 O ATOM 448 CB ARG A 29 -2.599 1.856 6.333 1.00 62.32 C ATOM 449 CG ARG A 29 -1.820 0.894 7.267 1.00 44.15 C ATOM 450 CD ARG A 29 -2.691 0.296 8.388 1.00 41.21 C ATOM 451 NE ARG A 29 -1.905 -0.562 9.290 1.00 71.14 N ATOM 452 CZ ARG A 29 -2.394 -1.550 10.060 1.00 63.34 C ATOM 453 NH1 ARG A 29 -3.691 -1.846 10.053 1.00 14.45 N ATOM 454 NH2 ARG A 29 -1.563 -2.257 10.818 1.00 71.40 N ATOM 0 H ARG A 29 -1.887 0.189 4.668 1.00 25.40 H new ATOM 0 HA ARG A 29 -2.481 2.953 4.472 1.00 45.50 H new ATOM 0 HB2 ARG A 29 -2.837 2.763 6.888 1.00 62.32 H new ATOM 0 HB3 ARG A 29 -3.546 1.389 6.064 1.00 62.32 H new ATOM 0 HG2 ARG A 29 -1.398 0.084 6.672 1.00 44.15 H new ATOM 0 HG3 ARG A 29 -0.983 1.431 7.714 1.00 44.15 H new ATOM 0 HD2 ARG A 29 -3.150 1.102 8.961 1.00 41.21 H new ATOM 0 HD3 ARG A 29 -3.502 -0.285 7.948 1.00 41.21 H new ATOM 0 HE ARG A 29 -0.900 -0.392 9.335 1.00 71.14 H new ATOM 0 HH11 ARG A 29 -4.331 -1.320 9.457 1.00 14.45 H new ATOM 0 HH12 ARG A 29 -4.046 -2.599 10.643 1.00 14.45 H new ATOM 0 HH21 ARG A 29 -0.565 -2.048 10.812 1.00 71.40 H new ATOM 0 HH22 ARG A 29 -1.923 -3.009 11.406 1.00 71.40 H new ATOM 468 N ARG A 30 0.545 2.216 5.553 1.00 45.33 N ATOM 469 CA ARG A 30 1.877 2.761 5.864 1.00 45.41 C ATOM 470 C ARG A 30 2.504 3.433 4.637 1.00 60.21 C ATOM 471 O ARG A 30 3.046 4.525 4.755 1.00 23.13 O ATOM 472 CB ARG A 30 2.822 1.654 6.407 1.00 1.32 C ATOM 473 CG ARG A 30 2.526 1.173 7.844 1.00 53.11 C ATOM 474 CD ARG A 30 2.916 2.187 8.943 1.00 14.50 C ATOM 475 NE ARG A 30 2.058 3.393 8.974 1.00 44.44 N ATOM 476 CZ ARG A 30 2.475 4.636 9.283 1.00 10.25 C ATOM 477 NH1 ARG A 30 3.749 4.874 9.589 1.00 42.12 N ATOM 478 NH2 ARG A 30 1.610 5.640 9.309 1.00 71.30 N ATOM 0 H ARG A 30 0.515 1.197 5.526 1.00 45.33 H new ATOM 0 HA ARG A 30 1.745 3.516 6.639 1.00 45.41 H new ATOM 0 HB2 ARG A 30 2.770 0.796 5.737 1.00 1.32 H new ATOM 0 HB3 ARG A 30 3.846 2.025 6.371 1.00 1.32 H new ATOM 0 HG2 ARG A 30 1.462 0.952 7.930 1.00 53.11 H new ATOM 0 HG3 ARG A 30 3.060 0.239 8.020 1.00 53.11 H new ATOM 0 HD2 ARG A 30 2.868 1.693 9.914 1.00 14.50 H new ATOM 0 HD3 ARG A 30 3.951 2.493 8.792 1.00 14.50 H new ATOM 0 HE ARG A 30 1.072 3.273 8.743 1.00 44.44 H new ATOM 0 HH11 ARG A 30 4.424 4.110 9.592 1.00 42.12 H new ATOM 0 HH12 ARG A 30 4.050 5.821 9.821 1.00 42.12 H new ATOM 0 HH21 ARG A 30 0.627 5.472 9.095 1.00 71.30 H new ATOM 0 HH22 ARG A 30 1.927 6.581 9.543 1.00 71.30 H new ATOM 492 N THR A 31 2.428 2.755 3.470 1.00 23.41 N ATOM 493 CA THR A 31 3.033 3.242 2.198 1.00 62.12 C ATOM 494 C THR A 31 2.314 4.510 1.671 1.00 41.44 C ATOM 495 O THR A 31 2.944 5.396 1.074 1.00 21.11 O ATOM 496 CB THR A 31 3.016 2.111 1.123 1.00 72.33 C ATOM 497 OG1 THR A 31 3.641 0.939 1.665 1.00 60.20 O ATOM 498 CG2 THR A 31 3.738 2.488 -0.186 1.00 23.52 C ATOM 0 H THR A 31 1.949 1.859 3.377 1.00 23.41 H new ATOM 0 HA THR A 31 4.068 3.516 2.404 1.00 62.12 H new ATOM 0 HB THR A 31 1.969 1.937 0.874 1.00 72.33 H new ATOM 0 HG1 THR A 31 2.991 0.441 2.204 1.00 60.20 H new ATOM 0 HG21 THR A 31 3.685 1.653 -0.885 1.00 23.52 H new ATOM 0 HG22 THR A 31 3.258 3.362 -0.627 1.00 23.52 H new ATOM 0 HG23 THR A 31 4.782 2.716 0.027 1.00 23.52 H new ATOM 506 N LYS A 32 0.997 4.575 1.919 1.00 21.14 N ATOM 507 CA LYS A 32 0.159 5.747 1.602 1.00 62.34 C ATOM 508 C LYS A 32 0.592 6.960 2.444 1.00 14.14 C ATOM 509 O LYS A 32 0.847 8.044 1.905 1.00 63.10 O ATOM 510 CB LYS A 32 -1.336 5.401 1.861 1.00 73.54 C ATOM 511 CG LYS A 32 -1.965 4.427 0.831 1.00 1.21 C ATOM 512 CD LYS A 32 -2.153 5.062 -0.559 1.00 1.45 C ATOM 513 CE LYS A 32 -3.078 6.295 -0.523 1.00 22.21 C ATOM 514 NZ LYS A 32 -4.400 6.017 0.090 1.00 21.23 N ATOM 0 H LYS A 32 0.477 3.810 2.349 1.00 21.14 H new ATOM 0 HA LYS A 32 0.285 6.006 0.551 1.00 62.34 H new ATOM 0 HB2 LYS A 32 -1.426 4.964 2.856 1.00 73.54 H new ATOM 0 HB3 LYS A 32 -1.913 6.326 1.865 1.00 73.54 H new ATOM 0 HG2 LYS A 32 -1.331 3.545 0.739 1.00 1.21 H new ATOM 0 HG3 LYS A 32 -2.932 4.087 1.203 1.00 1.21 H new ATOM 0 HD2 LYS A 32 -1.181 5.352 -0.957 1.00 1.45 H new ATOM 0 HD3 LYS A 32 -2.568 4.320 -1.241 1.00 1.45 H new ATOM 0 HE2 LYS A 32 -2.587 7.093 0.034 1.00 22.21 H new ATOM 0 HE3 LYS A 32 -3.226 6.660 -1.539 1.00 22.21 H new ATOM 0 HZ1 LYS A 32 -5.010 6.853 -0.007 1.00 21.23 H new ATOM 0 HZ2 LYS A 32 -4.842 5.208 -0.391 1.00 21.23 H new ATOM 0 HZ3 LYS A 32 -4.275 5.794 1.098 1.00 21.23 H new ATOM 528 N GLU A 33 0.697 6.739 3.765 1.00 64.55 N ATOM 529 CA GLU A 33 1.102 7.769 4.741 1.00 73.45 C ATOM 530 C GLU A 33 2.601 8.108 4.630 1.00 32.24 C ATOM 531 O GLU A 33 3.011 9.195 5.027 1.00 23.04 O ATOM 532 CB GLU A 33 0.740 7.328 6.180 1.00 4.13 C ATOM 533 CG GLU A 33 -0.770 7.124 6.423 1.00 45.34 C ATOM 534 CD GLU A 33 -1.621 8.386 6.213 1.00 2.10 C ATOM 535 OE1 GLU A 33 -2.073 8.636 5.072 1.00 32.22 O ATOM 536 OE2 GLU A 33 -1.863 9.125 7.200 1.00 63.11 O ATOM 0 H GLU A 33 0.502 5.833 4.191 1.00 64.55 H new ATOM 0 HA GLU A 33 0.548 8.678 4.507 1.00 73.45 H new ATOM 0 HB2 GLU A 33 1.261 6.397 6.403 1.00 4.13 H new ATOM 0 HB3 GLU A 33 1.111 8.076 6.880 1.00 4.13 H new ATOM 0 HG2 GLU A 33 -1.131 6.342 5.756 1.00 45.34 H new ATOM 0 HG3 GLU A 33 -0.917 6.766 7.442 1.00 45.34 H new ATOM 543 N GLU A 34 3.400 7.152 4.114 1.00 30.21 N ATOM 544 CA GLU A 34 4.861 7.296 3.925 1.00 25.02 C ATOM 545 C GLU A 34 5.169 8.524 3.051 1.00 1.04 C ATOM 546 O GLU A 34 6.002 9.369 3.392 1.00 14.22 O ATOM 547 CB GLU A 34 5.421 6.010 3.252 1.00 75.35 C ATOM 548 CG GLU A 34 6.955 5.948 3.109 1.00 34.14 C ATOM 549 CD GLU A 34 7.685 5.910 4.464 1.00 2.02 C ATOM 550 OE1 GLU A 34 7.485 4.942 5.232 1.00 51.04 O ATOM 551 OE2 GLU A 34 8.452 6.839 4.777 1.00 61.33 O ATOM 0 H GLU A 34 3.045 6.245 3.812 1.00 30.21 H new ATOM 0 HA GLU A 34 5.336 7.436 4.896 1.00 25.02 H new ATOM 0 HB2 GLU A 34 5.093 5.146 3.830 1.00 75.35 H new ATOM 0 HB3 GLU A 34 4.977 5.917 2.261 1.00 75.35 H new ATOM 0 HG2 GLU A 34 7.225 5.063 2.532 1.00 34.14 H new ATOM 0 HG3 GLU A 34 7.297 6.814 2.543 1.00 34.14 H new ATOM 558 N GLU A 35 4.429 8.610 1.940 1.00 35.14 N ATOM 559 CA GLU A 35 4.558 9.689 0.953 1.00 0.15 C ATOM 560 C GLU A 35 4.024 11.029 1.496 1.00 31.21 C ATOM 561 O GLU A 35 4.362 12.093 0.970 1.00 1.02 O ATOM 562 CB GLU A 35 3.789 9.289 -0.329 1.00 62.01 C ATOM 563 CG GLU A 35 4.171 7.911 -0.901 1.00 15.14 C ATOM 564 CD GLU A 35 5.647 7.810 -1.335 1.00 41.24 C ATOM 565 OE1 GLU A 35 5.978 8.233 -2.464 1.00 4.21 O ATOM 566 OE2 GLU A 35 6.484 7.314 -0.550 1.00 1.04 O ATOM 0 H GLU A 35 3.714 7.924 1.698 1.00 35.14 H new ATOM 0 HA GLU A 35 5.616 9.830 0.730 1.00 0.15 H new ATOM 0 HB2 GLU A 35 2.721 9.295 -0.113 1.00 62.01 H new ATOM 0 HB3 GLU A 35 3.964 10.046 -1.093 1.00 62.01 H new ATOM 0 HG2 GLU A 35 3.969 7.147 -0.151 1.00 15.14 H new ATOM 0 HG3 GLU A 35 3.533 7.693 -1.758 1.00 15.14 H new ATOM 573 N CYS A 36 3.173 10.959 2.535 1.00 23.32 N ATOM 574 CA CYS A 36 2.518 12.135 3.136 1.00 24.13 C ATOM 575 C CYS A 36 3.267 12.628 4.393 1.00 15.34 C ATOM 576 O CYS A 36 3.099 13.788 4.799 1.00 45.35 O ATOM 577 CB CYS A 36 1.057 11.757 3.481 1.00 21.40 C ATOM 578 SG CYS A 36 0.133 11.034 2.077 1.00 33.12 S ATOM 0 H CYS A 36 2.919 10.079 2.984 1.00 23.32 H new ATOM 0 HA CYS A 36 2.534 12.957 2.420 1.00 24.13 H new ATOM 0 HB2 CYS A 36 1.060 11.046 4.307 1.00 21.40 H new ATOM 0 HB3 CYS A 36 0.533 12.647 3.829 1.00 21.40 H new