USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 44 THR OG1 : rot 180:sc= -0.842 USER MOD Set 1.2: A 58 THR OG1 : rot -70:sc= 0.0151 USER MOD Single : A 9 HIS : no HD1:sc= -0.082 X(o=-0.082,f=0) USER MOD Single : A 10 CYS SG : rot -130:sc= -0.776 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 173:sc= -0.67 (180deg=-0.752) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -162:sc= -0.0135 (180deg=-0.276) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= -0.0785 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N HIS A 9 -8.960 -0.365 -0.739 1.00 0.00 N ATOM 74 CA HIS A 9 -8.276 -0.885 0.440 1.00 0.00 C ATOM 75 C HIS A 9 -7.018 -1.653 0.044 1.00 0.00 C ATOM 76 O HIS A 9 -7.009 -2.375 -0.954 1.00 0.00 O ATOM 77 CB HIS A 9 -9.211 -1.793 1.239 1.00 0.00 C ATOM 78 CG HIS A 9 -10.159 -1.045 2.125 1.00 0.00 C ATOM 79 ND1 HIS A 9 -11.491 -1.380 2.255 1.00 0.00 N ATOM 80 CD2 HIS A 9 -9.962 0.025 2.930 1.00 0.00 C ATOM 81 CE1 HIS A 9 -12.071 -0.547 3.099 1.00 0.00 C ATOM 82 NE2 HIS A 9 -11.165 0.315 3.524 1.00 0.00 N ATOM 0 HA HIS A 9 -7.983 -0.039 1.062 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -9.784 -2.410 0.547 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.613 -2.470 1.850 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.031 0.553 3.078 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -13.110 -0.567 3.392 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.332 1.073 4.186 1.00 0.00 H new ATOM 91 N CYS A 10 -5.960 -1.491 0.830 1.00 0.00 N ATOM 92 CA CYS A 10 -4.696 -2.167 0.560 1.00 0.00 C ATOM 93 C CYS A 10 -3.900 -2.365 1.846 1.00 0.00 C ATOM 94 O CYS A 10 -4.002 -1.569 2.780 1.00 0.00 O ATOM 95 CB CYS A 10 -3.870 -1.366 -0.447 1.00 0.00 C ATOM 96 SG CYS A 10 -2.996 0.045 0.270 1.00 0.00 S ATOM 0 H CYS A 10 -5.952 -0.897 1.659 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.919 -3.147 0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.143 -2.030 -0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.529 -1.008 -1.238 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.231 1.108 -0.441 1.00 0.00 H new ATOM 102 N VAL A 11 -3.108 -3.432 1.888 1.00 0.00 N ATOM 103 CA VAL A 11 -2.295 -3.735 3.060 1.00 0.00 C ATOM 104 C VAL A 11 -0.850 -4.021 2.666 1.00 0.00 C ATOM 105 O VAL A 11 -0.589 -4.766 1.722 1.00 0.00 O ATOM 106 CB VAL A 11 -2.854 -4.943 3.834 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.278 -4.670 4.295 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.795 -6.199 2.976 1.00 0.00 C ATOM 0 H VAL A 11 -3.012 -4.101 1.124 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.326 -2.856 3.704 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.236 -5.104 4.717 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.656 -5.535 4.840 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.288 -3.797 4.948 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.911 -4.482 3.428 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.194 -7.043 3.539 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.388 -6.051 2.074 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.760 -6.403 2.701 1.00 0.00 H new ATOM 118 N ALA A 12 0.086 -3.425 3.397 1.00 0.00 N ATOM 119 CA ALA A 12 1.505 -3.618 3.127 1.00 0.00 C ATOM 120 C ALA A 12 1.853 -5.101 3.053 1.00 0.00 C ATOM 121 O ALA A 12 1.403 -5.896 3.879 1.00 0.00 O ATOM 122 CB ALA A 12 2.344 -2.930 4.193 1.00 0.00 C ATOM 0 H ALA A 12 -0.113 -2.804 4.181 1.00 0.00 H new ATOM 0 HA ALA A 12 1.729 -3.170 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.402 -3.083 3.978 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.125 -1.862 4.196 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.108 -3.351 5.170 1.00 0.00 H new ATOM 128 N ILE A 13 2.655 -5.467 2.059 1.00 0.00 N ATOM 129 CA ILE A 13 3.063 -6.855 1.878 1.00 0.00 C ATOM 130 C ILE A 13 4.370 -7.143 2.607 1.00 0.00 C ATOM 131 O ILE A 13 4.513 -8.175 3.264 1.00 0.00 O ATOM 132 CB ILE A 13 3.232 -7.202 0.387 1.00 0.00 C ATOM 133 CG1 ILE A 13 2.072 -6.628 -0.428 1.00 0.00 C ATOM 134 CG2 ILE A 13 3.322 -8.710 0.202 1.00 0.00 C ATOM 135 CD1 ILE A 13 2.262 -6.756 -1.923 1.00 0.00 C ATOM 0 H ILE A 13 3.035 -4.822 1.367 1.00 0.00 H new ATOM 0 HA ILE A 13 2.271 -7.474 2.299 1.00 0.00 H new ATOM 0 HB ILE A 13 4.159 -6.755 0.028 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.151 -7.137 -0.142 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.947 -5.575 -0.175 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.441 -8.940 -0.857 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.179 -9.094 0.756 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.410 -9.177 0.574 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.401 -6.328 -2.437 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.165 -6.223 -2.222 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.357 -7.809 -2.189 1.00 0.00 H new ATOM 147 N TYR A 14 5.322 -6.224 2.489 1.00 0.00 N ATOM 148 CA TYR A 14 6.619 -6.379 3.137 1.00 0.00 C ATOM 149 C TYR A 14 7.040 -5.087 3.830 1.00 0.00 C ATOM 150 O TYR A 14 6.722 -3.989 3.370 1.00 0.00 O ATOM 151 CB TYR A 14 7.678 -6.789 2.112 1.00 0.00 C ATOM 152 CG TYR A 14 7.176 -7.779 1.086 1.00 0.00 C ATOM 153 CD1 TYR A 14 7.002 -9.119 1.410 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.875 -7.374 -0.209 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.545 -10.026 0.475 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.416 -8.274 -1.151 1.00 0.00 C ATOM 157 CZ TYR A 14 6.253 -9.599 -0.804 1.00 0.00 C ATOM 158 OH TYR A 14 5.795 -10.500 -1.738 1.00 0.00 O ATOM 0 H TYR A 14 5.220 -5.364 1.951 1.00 0.00 H new ATOM 0 HA TYR A 14 6.529 -7.161 3.891 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.039 -5.898 1.598 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.530 -7.222 2.636 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.228 -9.457 2.411 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.002 -6.337 -0.484 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.417 -11.064 0.743 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.186 -7.942 -2.153 1.00 0.00 H new ATOM 0 HH TYR A 14 5.636 -10.038 -2.588 1.00 0.00 H new ATOM 168 N HIS A 15 7.758 -5.225 4.941 1.00 0.00 N ATOM 169 CA HIS A 15 8.224 -4.070 5.699 1.00 0.00 C ATOM 170 C HIS A 15 8.959 -3.086 4.793 1.00 0.00 C ATOM 171 O HIS A 15 10.108 -3.316 4.413 1.00 0.00 O ATOM 172 CB HIS A 15 9.142 -4.516 6.837 1.00 0.00 C ATOM 173 CG HIS A 15 9.149 -3.578 8.004 1.00 0.00 C ATOM 174 ND1 HIS A 15 10.089 -2.582 8.164 1.00 0.00 N ATOM 175 CD2 HIS A 15 8.322 -3.487 9.072 1.00 0.00 C ATOM 176 CE1 HIS A 15 9.841 -1.920 9.280 1.00 0.00 C ATOM 177 NE2 HIS A 15 8.773 -2.449 9.849 1.00 0.00 N ATOM 0 H HIS A 15 8.029 -6.126 5.336 1.00 0.00 H new ATOM 0 HA HIS A 15 7.353 -3.568 6.121 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.831 -5.504 7.177 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.158 -4.615 6.455 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.467 -4.114 9.275 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.414 -1.088 9.662 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.352 -2.137 10.724 1.00 0.00 H new ATOM 186 N PHE A 16 8.289 -1.991 4.450 1.00 0.00 N ATOM 187 CA PHE A 16 8.878 -0.974 3.587 1.00 0.00 C ATOM 188 C PHE A 16 9.374 0.214 4.406 1.00 0.00 C ATOM 189 O PHE A 16 8.730 0.628 5.370 1.00 0.00 O ATOM 190 CB PHE A 16 7.857 -0.501 2.549 1.00 0.00 C ATOM 191 CG PHE A 16 8.351 0.631 1.695 1.00 0.00 C ATOM 192 CD1 PHE A 16 9.081 0.380 0.544 1.00 0.00 C ATOM 193 CD2 PHE A 16 8.087 1.946 2.042 1.00 0.00 C ATOM 194 CE1 PHE A 16 9.536 1.419 -0.246 1.00 0.00 C ATOM 195 CE2 PHE A 16 8.540 2.989 1.257 1.00 0.00 C ATOM 196 CZ PHE A 16 9.266 2.725 0.112 1.00 0.00 C ATOM 0 H PHE A 16 7.338 -1.785 4.756 1.00 0.00 H new ATOM 0 HA PHE A 16 9.730 -1.419 3.073 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.589 -1.340 1.907 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.947 -0.188 3.062 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.297 -0.640 0.261 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.520 2.158 2.937 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.102 1.210 -1.142 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.327 4.010 1.538 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.622 3.539 -0.502 1.00 0.00 H new ATOM 206 N GLU A 17 10.523 0.757 4.016 1.00 0.00 N ATOM 207 CA GLU A 17 11.106 1.896 4.715 1.00 0.00 C ATOM 208 C GLU A 17 11.187 3.113 3.799 1.00 0.00 C ATOM 209 O GLU A 17 12.039 3.182 2.914 1.00 0.00 O ATOM 210 CB GLU A 17 12.500 1.543 5.238 1.00 0.00 C ATOM 211 CG GLU A 17 13.525 1.326 4.138 1.00 0.00 C ATOM 212 CD GLU A 17 14.692 0.468 4.588 1.00 0.00 C ATOM 213 OE1 GLU A 17 15.123 0.618 5.751 1.00 0.00 O ATOM 214 OE2 GLU A 17 15.173 -0.352 3.779 1.00 0.00 O ATOM 0 H GLU A 17 11.068 0.426 3.220 1.00 0.00 H new ATOM 0 HA GLU A 17 10.461 2.141 5.559 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.846 2.342 5.893 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.433 0.640 5.845 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.040 0.854 3.283 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.899 2.292 3.799 1.00 0.00 H new ATOM 286 N ILE A 24 6.921 6.839 2.647 1.00 0.00 N ATOM 287 CA ILE A 24 6.455 6.465 3.977 1.00 0.00 C ATOM 288 C ILE A 24 6.687 4.981 4.242 1.00 0.00 C ATOM 289 O ILE A 24 6.628 4.159 3.328 1.00 0.00 O ATOM 290 CB ILE A 24 4.958 6.779 4.158 1.00 0.00 C ATOM 291 CG1 ILE A 24 4.450 6.200 5.480 1.00 0.00 C ATOM 292 CG2 ILE A 24 4.156 6.229 2.989 1.00 0.00 C ATOM 293 CD1 ILE A 24 3.103 6.746 5.900 1.00 0.00 C ATOM 0 HA ILE A 24 7.030 7.054 4.691 1.00 0.00 H new ATOM 0 HB ILE A 24 4.829 7.861 4.184 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.382 5.116 5.390 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.178 6.410 6.263 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.100 6.459 3.132 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.505 6.685 2.062 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.288 5.148 2.934 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.805 6.292 6.845 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.171 7.827 6.022 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.362 6.513 5.136 1.00 0.00 H new ATOM 305 N SER A 25 6.950 4.645 5.501 1.00 0.00 N ATOM 306 CA SER A 25 7.193 3.260 5.888 1.00 0.00 C ATOM 307 C SER A 25 5.917 2.613 6.419 1.00 0.00 C ATOM 308 O SER A 25 5.108 3.262 7.081 1.00 0.00 O ATOM 309 CB SER A 25 8.293 3.190 6.948 1.00 0.00 C ATOM 310 OG SER A 25 7.807 3.596 8.216 1.00 0.00 O ATOM 0 H SER A 25 7.000 5.313 6.270 1.00 0.00 H new ATOM 0 HA SER A 25 7.516 2.712 5.003 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.677 2.172 7.011 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.127 3.827 6.654 1.00 0.00 H new ATOM 0 HG SER A 25 8.529 3.540 8.876 1.00 0.00 H new ATOM 316 N MET A 26 5.746 1.329 6.124 1.00 0.00 N ATOM 317 CA MET A 26 4.570 0.592 6.573 1.00 0.00 C ATOM 318 C MET A 26 4.971 -0.723 7.233 1.00 0.00 C ATOM 319 O MET A 26 6.082 -1.215 7.034 1.00 0.00 O ATOM 320 CB MET A 26 3.633 0.320 5.395 1.00 0.00 C ATOM 321 CG MET A 26 4.361 0.033 4.092 1.00 0.00 C ATOM 322 SD MET A 26 3.261 0.046 2.663 1.00 0.00 S ATOM 323 CE MET A 26 4.433 -0.196 1.331 1.00 0.00 C ATOM 0 H MET A 26 6.406 0.777 5.576 1.00 0.00 H new ATOM 0 HA MET A 26 4.049 1.203 7.310 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.994 -0.528 5.639 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.980 1.181 5.255 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.146 0.775 3.948 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.850 -0.939 4.160 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.895 -0.335 0.393 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.080 0.678 1.252 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.039 -1.078 1.536 1.00 0.00 H new ATOM 333 N ALA A 27 4.061 -1.287 8.020 1.00 0.00 N ATOM 334 CA ALA A 27 4.320 -2.546 8.708 1.00 0.00 C ATOM 335 C ALA A 27 3.716 -3.721 7.947 1.00 0.00 C ATOM 336 O ALA A 27 2.575 -3.656 7.492 1.00 0.00 O ATOM 337 CB ALA A 27 3.772 -2.494 10.126 1.00 0.00 C ATOM 0 H ALA A 27 3.137 -0.892 8.197 1.00 0.00 H new ATOM 0 HA ALA A 27 5.399 -2.693 8.753 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.972 -3.440 10.628 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.254 -1.684 10.673 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.696 -2.321 10.094 1.00 0.00 H new ATOM 343 N GLU A 28 4.489 -4.794 7.814 1.00 0.00 N ATOM 344 CA GLU A 28 4.029 -5.984 7.107 1.00 0.00 C ATOM 345 C GLU A 28 2.601 -6.339 7.511 1.00 0.00 C ATOM 346 O GLU A 28 2.338 -6.685 8.662 1.00 0.00 O ATOM 347 CB GLU A 28 4.960 -7.165 7.390 1.00 0.00 C ATOM 348 CG GLU A 28 4.827 -8.299 6.387 1.00 0.00 C ATOM 349 CD GLU A 28 5.796 -9.433 6.658 1.00 0.00 C ATOM 350 OE1 GLU A 28 7.004 -9.257 6.400 1.00 0.00 O ATOM 351 OE2 GLU A 28 5.344 -10.498 7.129 1.00 0.00 O ATOM 0 H GLU A 28 5.436 -4.864 8.186 1.00 0.00 H new ATOM 0 HA GLU A 28 4.043 -5.768 6.039 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.991 -6.812 7.392 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.753 -7.549 8.389 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.807 -8.683 6.412 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.998 -7.912 5.382 1.00 0.00 H new ATOM 358 N GLY A 29 1.682 -6.249 6.555 1.00 0.00 N ATOM 359 CA GLY A 29 0.292 -6.563 6.830 1.00 0.00 C ATOM 360 C GLY A 29 -0.427 -5.435 7.542 1.00 0.00 C ATOM 361 O GLY A 29 -1.343 -5.673 8.329 1.00 0.00 O ATOM 0 H GLY A 29 1.875 -5.964 5.595 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.220 -6.782 5.893 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.240 -7.465 7.440 1.00 0.00 H new ATOM 365 N GLU A 30 -0.011 -4.202 7.267 1.00 0.00 N ATOM 366 CA GLU A 30 -0.621 -3.034 7.889 1.00 0.00 C ATOM 367 C GLU A 30 -1.707 -2.445 6.994 1.00 0.00 C ATOM 368 O GLU A 30 -1.549 -2.368 5.776 1.00 0.00 O ATOM 369 CB GLU A 30 0.442 -1.973 8.185 1.00 0.00 C ATOM 370 CG GLU A 30 -0.110 -0.733 8.868 1.00 0.00 C ATOM 371 CD GLU A 30 -0.901 -1.060 10.120 1.00 0.00 C ATOM 372 OE1 GLU A 30 -0.642 -2.121 10.725 1.00 0.00 O ATOM 373 OE2 GLU A 30 -1.780 -0.255 10.494 1.00 0.00 O ATOM 0 H GLU A 30 0.746 -3.987 6.618 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.079 -3.351 8.826 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.215 -2.411 8.816 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.921 -1.680 7.251 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.714 -0.068 9.127 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.749 -0.192 8.170 1.00 0.00 H new ATOM 380 N ASP A 31 -2.811 -2.032 7.607 1.00 0.00 N ATOM 381 CA ASP A 31 -3.925 -1.450 6.867 1.00 0.00 C ATOM 382 C ASP A 31 -3.600 -0.026 6.428 1.00 0.00 C ATOM 383 O ASP A 31 -3.032 0.756 7.191 1.00 0.00 O ATOM 384 CB ASP A 31 -5.193 -1.457 7.723 1.00 0.00 C ATOM 385 CG ASP A 31 -4.964 -0.869 9.101 1.00 0.00 C ATOM 386 OD1 ASP A 31 -4.411 -1.581 9.965 1.00 0.00 O ATOM 387 OD2 ASP A 31 -5.338 0.303 9.316 1.00 0.00 O ATOM 0 H ASP A 31 -2.958 -2.089 8.615 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.094 -2.056 5.977 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -5.974 -0.891 7.215 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.555 -2.480 7.823 1.00 0.00 H new ATOM 392 N LEU A 32 -3.963 0.304 5.193 1.00 0.00 N ATOM 393 CA LEU A 32 -3.710 1.635 4.651 1.00 0.00 C ATOM 394 C LEU A 32 -4.905 2.131 3.844 1.00 0.00 C ATOM 395 O LEU A 32 -5.727 1.339 3.384 1.00 0.00 O ATOM 396 CB LEU A 32 -2.458 1.619 3.773 1.00 0.00 C ATOM 397 CG LEU A 32 -1.209 0.991 4.394 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.293 0.442 3.312 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.473 2.008 5.253 1.00 0.00 C ATOM 0 H LEU A 32 -4.433 -0.331 4.548 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.552 2.317 5.487 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.691 1.082 2.853 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.223 2.646 3.492 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.520 0.163 5.031 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.590 -0.001 3.773 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.823 -0.318 2.738 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.011 1.251 2.648 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.413 1.544 5.687 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.174 2.856 4.637 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.130 2.353 6.051 1.00 0.00 H new ATOM 411 N SER A 33 -4.994 3.446 3.676 1.00 0.00 N ATOM 412 CA SER A 33 -6.090 4.048 2.925 1.00 0.00 C ATOM 413 C SER A 33 -5.616 4.513 1.551 1.00 0.00 C ATOM 414 O SER A 33 -4.898 5.507 1.433 1.00 0.00 O ATOM 415 CB SER A 33 -6.679 5.228 3.700 1.00 0.00 C ATOM 416 OG SER A 33 -8.030 5.453 3.337 1.00 0.00 O ATOM 0 H SER A 33 -4.321 4.115 4.049 1.00 0.00 H new ATOM 0 HA SER A 33 -6.862 3.291 2.787 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.614 5.033 4.770 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.092 6.125 3.504 1.00 0.00 H new ATOM 0 HG SER A 33 -8.384 6.211 3.847 1.00 0.00 H new ATOM 422 N LEU A 34 -6.023 3.788 0.516 1.00 0.00 N ATOM 423 CA LEU A 34 -5.642 4.125 -0.852 1.00 0.00 C ATOM 424 C LEU A 34 -6.062 5.549 -1.199 1.00 0.00 C ATOM 425 O LEU A 34 -7.239 5.898 -1.115 1.00 0.00 O ATOM 426 CB LEU A 34 -6.275 3.140 -1.836 1.00 0.00 C ATOM 427 CG LEU A 34 -5.497 2.889 -3.128 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.035 4.203 -3.737 1.00 0.00 C ATOM 429 CD2 LEU A 34 -4.310 1.973 -2.866 1.00 0.00 C ATOM 0 H LEU A 34 -6.617 2.963 0.597 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.557 4.058 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.412 2.186 -1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.267 3.507 -2.098 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.160 2.397 -3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.483 4.004 -4.656 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.902 4.825 -3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.388 4.724 -3.031 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.768 1.805 -3.796 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.646 2.438 -2.137 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.666 1.019 -2.476 1.00 0.00 H new ATOM 441 N MET A 35 -5.091 6.368 -1.591 1.00 0.00 N ATOM 442 CA MET A 35 -5.361 7.754 -1.954 1.00 0.00 C ATOM 443 C MET A 35 -5.017 8.009 -3.419 1.00 0.00 C ATOM 444 O MET A 35 -5.888 8.348 -4.219 1.00 0.00 O ATOM 445 CB MET A 35 -4.562 8.703 -1.059 1.00 0.00 C ATOM 446 CG MET A 35 -4.967 8.642 0.405 1.00 0.00 C ATOM 447 SD MET A 35 -6.496 9.538 0.741 1.00 0.00 S ATOM 448 CE MET A 35 -5.926 11.232 0.632 1.00 0.00 C ATOM 0 H MET A 35 -4.111 6.096 -1.665 1.00 0.00 H new ATOM 0 HA MET A 35 -6.425 7.940 -1.810 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.502 8.464 -1.145 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.689 9.723 -1.421 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.088 7.600 0.701 1.00 0.00 H new ATOM 0 HG3 MET A 35 -4.166 9.056 1.017 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.647 11.890 1.117 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.960 11.323 1.128 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.824 11.515 -0.416 1.00 0.00 H new ATOM 458 N GLU A 36 -3.743 7.843 -3.761 1.00 0.00 N ATOM 459 CA GLU A 36 -3.287 8.057 -5.129 1.00 0.00 C ATOM 460 C GLU A 36 -2.961 6.729 -5.807 1.00 0.00 C ATOM 461 O GLU A 36 -2.060 6.008 -5.381 1.00 0.00 O ATOM 462 CB GLU A 36 -2.056 8.965 -5.144 1.00 0.00 C ATOM 463 CG GLU A 36 -2.385 10.439 -4.976 1.00 0.00 C ATOM 464 CD GLU A 36 -3.361 10.694 -3.844 1.00 0.00 C ATOM 465 OE1 GLU A 36 -4.581 10.547 -4.067 1.00 0.00 O ATOM 466 OE2 GLU A 36 -2.904 11.040 -2.735 1.00 0.00 O ATOM 0 H GLU A 36 -3.010 7.561 -3.110 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.092 8.540 -5.682 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.380 8.659 -4.346 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.523 8.825 -6.085 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.465 10.994 -4.790 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.805 10.822 -5.906 1.00 0.00 H new ATOM 473 N GLU A 37 -3.701 6.414 -6.866 1.00 0.00 N ATOM 474 CA GLU A 37 -3.491 5.173 -7.602 1.00 0.00 C ATOM 475 C GLU A 37 -2.232 5.256 -8.460 1.00 0.00 C ATOM 476 O GLU A 37 -1.772 6.345 -8.803 1.00 0.00 O ATOM 477 CB GLU A 37 -4.704 4.866 -8.484 1.00 0.00 C ATOM 478 CG GLU A 37 -5.743 3.989 -7.806 1.00 0.00 C ATOM 479 CD GLU A 37 -6.911 3.659 -8.715 1.00 0.00 C ATOM 480 OE1 GLU A 37 -6.703 2.931 -9.708 1.00 0.00 O ATOM 481 OE2 GLU A 37 -8.033 4.130 -8.433 1.00 0.00 O ATOM 0 H GLU A 37 -4.450 7.001 -7.233 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.364 4.368 -6.878 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.172 5.804 -8.783 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.365 4.374 -9.396 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.272 3.063 -7.476 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.113 4.494 -6.914 1.00 0.00 H new ATOM 488 N ASP A 38 -1.681 4.097 -8.803 1.00 0.00 N ATOM 489 CA ASP A 38 -0.475 4.037 -9.622 1.00 0.00 C ATOM 490 C ASP A 38 -0.825 3.811 -11.089 1.00 0.00 C ATOM 491 O ASP A 38 -1.402 2.785 -11.450 1.00 0.00 O ATOM 492 CB ASP A 38 0.448 2.922 -9.127 1.00 0.00 C ATOM 493 CG ASP A 38 0.185 1.601 -9.824 1.00 0.00 C ATOM 494 OD1 ASP A 38 -0.868 0.987 -9.553 1.00 0.00 O ATOM 495 OD2 ASP A 38 1.032 1.183 -10.640 1.00 0.00 O ATOM 0 H ASP A 38 -2.050 3.187 -8.527 1.00 0.00 H new ATOM 0 HA ASP A 38 0.042 4.992 -9.534 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.486 3.215 -9.288 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.316 2.795 -8.052 1.00 0.00 H new ATOM 500 N LYS A 39 -0.474 4.776 -11.932 1.00 0.00 N ATOM 501 CA LYS A 39 -0.750 4.684 -13.360 1.00 0.00 C ATOM 502 C LYS A 39 0.536 4.460 -14.150 1.00 0.00 C ATOM 503 O LYS A 39 1.224 5.411 -14.516 1.00 0.00 O ATOM 504 CB LYS A 39 -1.447 5.956 -13.849 1.00 0.00 C ATOM 505 CG LYS A 39 -0.766 7.235 -13.395 1.00 0.00 C ATOM 506 CD LYS A 39 -1.055 8.387 -14.342 1.00 0.00 C ATOM 507 CE LYS A 39 -0.435 9.685 -13.847 1.00 0.00 C ATOM 508 NZ LYS A 39 -0.561 10.778 -14.850 1.00 0.00 N ATOM 0 H LYS A 39 0.003 5.632 -11.650 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.409 3.831 -13.523 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.487 5.943 -14.938 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.477 5.956 -13.492 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.106 7.493 -12.392 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.310 7.074 -13.335 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.666 8.151 -15.333 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.133 8.513 -14.445 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.918 9.987 -12.918 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.618 9.521 -13.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.126 11.645 -14.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.078 10.501 -15.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.567 10.953 -15.049 1.00 0.00 H new ATOM 522 N GLY A 40 0.852 3.195 -14.411 1.00 0.00 N ATOM 523 CA GLY A 40 2.054 2.870 -15.157 1.00 0.00 C ATOM 524 C GLY A 40 3.306 3.428 -14.510 1.00 0.00 C ATOM 525 O GLY A 40 4.342 3.563 -15.161 1.00 0.00 O ATOM 0 H GLY A 40 0.298 2.390 -14.119 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.144 1.787 -15.241 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.966 3.262 -16.170 1.00 0.00 H new ATOM 529 N ASP A 41 3.212 3.753 -13.225 1.00 0.00 N ATOM 530 CA ASP A 41 4.346 4.300 -12.490 1.00 0.00 C ATOM 531 C ASP A 41 4.761 3.366 -11.357 1.00 0.00 C ATOM 532 O ASP A 41 5.946 3.225 -11.057 1.00 0.00 O ATOM 533 CB ASP A 41 4.000 5.680 -11.929 1.00 0.00 C ATOM 534 CG ASP A 41 2.595 5.739 -11.363 1.00 0.00 C ATOM 535 OD1 ASP A 41 2.213 4.806 -10.626 1.00 0.00 O ATOM 536 OD2 ASP A 41 1.877 6.718 -11.657 1.00 0.00 O ATOM 0 H ASP A 41 2.362 3.647 -12.671 1.00 0.00 H new ATOM 0 HA ASP A 41 5.183 4.397 -13.182 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.714 5.941 -11.148 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.103 6.426 -12.717 1.00 0.00 H new ATOM 541 N GLY A 42 3.776 2.731 -10.730 1.00 0.00 N ATOM 542 CA GLY A 42 4.058 1.819 -9.637 1.00 0.00 C ATOM 543 C GLY A 42 4.157 2.529 -8.301 1.00 0.00 C ATOM 544 O GLY A 42 4.711 1.990 -7.344 1.00 0.00 O ATOM 0 H GLY A 42 2.787 2.832 -10.959 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.274 1.064 -9.586 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.993 1.295 -9.837 1.00 0.00 H new ATOM 548 N TRP A 43 3.620 3.742 -8.237 1.00 0.00 N ATOM 549 CA TRP A 43 3.651 4.528 -7.009 1.00 0.00 C ATOM 550 C TRP A 43 2.240 4.882 -6.552 1.00 0.00 C ATOM 551 O TRP A 43 1.486 5.530 -7.278 1.00 0.00 O ATOM 552 CB TRP A 43 4.469 5.804 -7.216 1.00 0.00 C ATOM 553 CG TRP A 43 5.941 5.553 -7.340 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.676 5.540 -8.491 1.00 0.00 C ATOM 555 CD2 TRP A 43 6.856 5.278 -6.274 1.00 0.00 C ATOM 556 NE1 TRP A 43 7.993 5.272 -8.204 1.00 0.00 N ATOM 557 CE2 TRP A 43 8.130 5.109 -6.851 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.724 5.159 -4.888 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.260 4.827 -6.089 1.00 0.00 C ATOM 560 CZ3 TRP A 43 7.847 4.879 -4.133 1.00 0.00 C ATOM 561 CH2 TRP A 43 9.102 4.716 -4.734 1.00 0.00 C ATOM 0 H TRP A 43 3.158 4.203 -9.021 1.00 0.00 H new ATOM 0 HA TRP A 43 4.122 3.924 -6.233 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.117 6.311 -8.115 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.292 6.480 -6.379 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.281 5.715 -9.481 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.747 5.205 -8.888 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.761 5.284 -4.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.228 4.700 -6.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.756 4.784 -3.061 1.00 0.00 H new ATOM 0 HH2 TRP A 43 9.961 4.499 -4.116 1.00 0.00 H new ATOM 572 N THR A 44 1.889 4.452 -5.344 1.00 0.00 N ATOM 573 CA THR A 44 0.568 4.723 -4.791 1.00 0.00 C ATOM 574 C THR A 44 0.670 5.378 -3.418 1.00 0.00 C ATOM 575 O THR A 44 1.447 4.942 -2.569 1.00 0.00 O ATOM 576 CB THR A 44 -0.267 3.434 -4.672 1.00 0.00 C ATOM 577 OG1 THR A 44 -0.566 2.922 -5.976 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.560 3.694 -3.915 1.00 0.00 C ATOM 0 H THR A 44 2.501 3.915 -4.730 1.00 0.00 H new ATOM 0 HA THR A 44 0.071 5.406 -5.480 1.00 0.00 H new ATOM 0 HB THR A 44 0.317 2.699 -4.118 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.096 2.102 -5.892 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.132 2.769 -3.844 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.329 4.055 -2.913 1.00 0.00 H new ATOM 0 HG23 THR A 44 -2.147 4.444 -4.445 1.00 0.00 H new ATOM 586 N ARG A 45 -0.121 6.425 -3.207 1.00 0.00 N ATOM 587 CA ARG A 45 -0.118 7.140 -1.936 1.00 0.00 C ATOM 588 C ARG A 45 -1.242 6.643 -1.031 1.00 0.00 C ATOM 589 O ARG A 45 -2.401 6.577 -1.441 1.00 0.00 O ATOM 590 CB ARG A 45 -0.266 8.644 -2.172 1.00 0.00 C ATOM 591 CG ARG A 45 0.247 9.494 -1.022 1.00 0.00 C ATOM 592 CD ARG A 45 0.358 10.958 -1.418 1.00 0.00 C ATOM 593 NE ARG A 45 0.738 11.803 -0.289 1.00 0.00 N ATOM 594 CZ ARG A 45 0.610 13.125 -0.285 1.00 0.00 C ATOM 595 NH1 ARG A 45 0.113 13.750 -1.344 1.00 0.00 N ATOM 596 NH2 ARG A 45 0.978 13.826 0.781 1.00 0.00 N ATOM 0 H ARG A 45 -0.772 6.797 -3.899 1.00 0.00 H new ATOM 0 HA ARG A 45 0.835 6.949 -1.442 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.271 8.915 -3.081 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.318 8.875 -2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.424 9.397 -0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.223 9.127 -0.704 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.095 11.063 -2.214 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.596 11.298 -1.820 1.00 0.00 H new ATOM 0 HE ARG A 45 1.123 11.353 0.542 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.172 13.215 -2.164 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.016 14.765 -1.338 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.360 13.349 1.598 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.879 14.841 0.783 1.00 0.00 H new ATOM 610 N VAL A 46 -0.891 6.294 0.203 1.00 0.00 N ATOM 611 CA VAL A 46 -1.869 5.803 1.166 1.00 0.00 C ATOM 612 C VAL A 46 -1.741 6.532 2.499 1.00 0.00 C ATOM 613 O VAL A 46 -0.739 7.198 2.760 1.00 0.00 O ATOM 614 CB VAL A 46 -1.712 4.290 1.405 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.797 3.530 0.090 1.00 0.00 C ATOM 616 CG2 VAL A 46 -0.399 3.996 2.115 1.00 0.00 C ATOM 0 H VAL A 46 0.064 6.342 0.559 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.854 5.996 0.742 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.528 3.955 2.045 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.684 2.462 0.279 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.765 3.716 -0.376 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -1.003 3.867 -0.577 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.305 2.922 2.276 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.432 4.345 1.502 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.382 4.510 3.076 1.00 0.00 H new ATOM 626 N ARG A 47 -2.762 6.402 3.339 1.00 0.00 N ATOM 627 CA ARG A 47 -2.764 7.049 4.646 1.00 0.00 C ATOM 628 C ARG A 47 -2.663 6.016 5.764 1.00 0.00 C ATOM 629 O ARG A 47 -3.144 4.891 5.629 1.00 0.00 O ATOM 630 CB ARG A 47 -4.033 7.885 4.822 1.00 0.00 C ATOM 631 CG ARG A 47 -3.942 8.900 5.950 1.00 0.00 C ATOM 632 CD ARG A 47 -5.157 9.813 5.978 1.00 0.00 C ATOM 633 NE ARG A 47 -4.979 10.935 6.896 1.00 0.00 N ATOM 634 CZ ARG A 47 -4.970 10.808 8.218 1.00 0.00 C ATOM 635 NH1 ARG A 47 -5.129 9.616 8.774 1.00 0.00 N ATOM 636 NH2 ARG A 47 -4.802 11.877 8.986 1.00 0.00 N ATOM 0 H ARG A 47 -3.599 5.854 3.138 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.895 7.704 4.701 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -4.245 8.408 3.890 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.874 7.218 5.012 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.855 8.379 6.903 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.039 9.498 5.830 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.348 10.193 4.974 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.035 9.239 6.274 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.855 11.867 6.500 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -5.259 8.792 8.186 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -5.122 9.522 9.790 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.680 12.796 8.561 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.795 11.780 10.001 1.00 0.00 H new ATOM 650 N ARG A 48 -2.034 6.406 6.868 1.00 0.00 N ATOM 651 CA ARG A 48 -1.868 5.514 8.009 1.00 0.00 C ATOM 652 C ARG A 48 -2.669 6.011 9.209 1.00 0.00 C ATOM 653 O ARG A 48 -3.082 7.170 9.256 1.00 0.00 O ATOM 654 CB ARG A 48 -0.389 5.398 8.382 1.00 0.00 C ATOM 655 CG ARG A 48 0.381 4.413 7.518 1.00 0.00 C ATOM 656 CD ARG A 48 1.877 4.493 7.781 1.00 0.00 C ATOM 657 NE ARG A 48 2.291 3.608 8.866 1.00 0.00 N ATOM 658 CZ ARG A 48 2.245 2.283 8.791 1.00 0.00 C ATOM 659 NH1 ARG A 48 1.807 1.692 7.688 1.00 0.00 N ATOM 660 NH2 ARG A 48 2.639 1.545 9.821 1.00 0.00 N ATOM 0 H ARG A 48 -1.631 7.334 6.996 1.00 0.00 H new ATOM 0 HA ARG A 48 -2.243 4.530 7.726 1.00 0.00 H new ATOM 0 HB2 ARG A 48 0.076 6.381 8.300 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.309 5.093 9.425 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.029 3.401 7.716 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.184 4.618 6.466 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.419 4.230 6.873 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.147 5.520 8.028 1.00 0.00 H new ATOM 0 HE ARG A 48 2.634 4.031 9.729 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.504 2.255 6.893 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.773 0.674 7.634 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.978 1.995 10.671 1.00 0.00 H new ATOM 0 HH22 ARG A 48 2.603 0.527 9.762 1.00 0.00 H new ATOM 725 N GLU A 53 1.099 9.565 5.710 1.00 0.00 N ATOM 726 CA GLU A 53 0.864 9.250 4.306 1.00 0.00 C ATOM 727 C GLU A 53 2.127 9.474 3.479 1.00 0.00 C ATOM 728 O GLU A 53 3.001 10.252 3.860 1.00 0.00 O ATOM 729 CB GLU A 53 -0.279 10.104 3.754 1.00 0.00 C ATOM 730 CG GLU A 53 0.056 11.584 3.663 1.00 0.00 C ATOM 731 CD GLU A 53 0.102 12.256 5.021 1.00 0.00 C ATOM 732 OE1 GLU A 53 -0.869 12.106 5.791 1.00 0.00 O ATOM 733 OE2 GLU A 53 1.110 12.933 5.313 1.00 0.00 O ATOM 0 HA GLU A 53 0.588 8.198 4.237 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.548 9.739 2.763 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.156 9.977 4.389 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.020 11.705 3.169 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.686 12.083 3.040 1.00 0.00 H new ATOM 740 N GLY A 54 2.215 8.786 2.345 1.00 0.00 N ATOM 741 CA GLY A 54 3.373 8.922 1.483 1.00 0.00 C ATOM 742 C GLY A 54 3.281 8.052 0.245 1.00 0.00 C ATOM 743 O GLY A 54 2.394 7.205 0.139 1.00 0.00 O ATOM 0 H GLY A 54 1.504 8.137 2.008 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.478 9.965 1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.271 8.659 2.042 1.00 0.00 H new ATOM 747 N TYR A 55 4.198 8.261 -0.693 1.00 0.00 N ATOM 748 CA TYR A 55 4.213 7.491 -1.931 1.00 0.00 C ATOM 749 C TYR A 55 4.935 6.161 -1.737 1.00 0.00 C ATOM 750 O TYR A 55 6.163 6.113 -1.664 1.00 0.00 O ATOM 751 CB TYR A 55 4.888 8.292 -3.046 1.00 0.00 C ATOM 752 CG TYR A 55 4.012 9.381 -3.625 1.00 0.00 C ATOM 753 CD1 TYR A 55 2.981 9.075 -4.505 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.216 10.714 -3.292 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.179 10.066 -5.037 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.417 11.711 -3.818 1.00 0.00 C ATOM 757 CZ TYR A 55 2.400 11.382 -4.690 1.00 0.00 C ATOM 758 OH TYR A 55 1.604 12.373 -5.217 1.00 0.00 O ATOM 0 H TYR A 55 4.940 8.957 -0.620 1.00 0.00 H new ATOM 0 HA TYR A 55 3.181 7.285 -2.214 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.802 8.741 -2.657 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.182 7.611 -3.845 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.804 8.045 -4.778 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.012 10.975 -2.611 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.383 9.811 -5.721 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.588 12.743 -3.548 1.00 0.00 H new ATOM 0 HH TYR A 55 1.892 13.243 -4.870 1.00 0.00 H new ATOM 768 N VAL A 56 4.163 5.083 -1.655 1.00 0.00 N ATOM 769 CA VAL A 56 4.727 3.751 -1.471 1.00 0.00 C ATOM 770 C VAL A 56 4.617 2.926 -2.749 1.00 0.00 C ATOM 771 O VAL A 56 3.725 3.129 -3.573 1.00 0.00 O ATOM 772 CB VAL A 56 4.025 2.997 -0.325 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.338 3.649 1.013 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.523 2.945 -0.564 1.00 0.00 C ATOM 0 H VAL A 56 3.145 5.106 -1.713 1.00 0.00 H new ATOM 0 HA VAL A 56 5.779 3.885 -1.217 1.00 0.00 H new ATOM 0 HB VAL A 56 4.402 1.974 -0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.834 3.103 1.811 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.414 3.630 1.184 1.00 0.00 H new ATOM 0 HG13 VAL A 56 3.990 4.682 1.004 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.043 2.409 0.255 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.127 3.959 -0.615 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.322 2.429 -1.503 1.00 0.00 H new ATOM 784 N PRO A 57 5.544 1.972 -2.919 1.00 0.00 N ATOM 785 CA PRO A 57 5.573 1.097 -4.094 1.00 0.00 C ATOM 786 C PRO A 57 4.412 0.108 -4.109 1.00 0.00 C ATOM 787 O PRO A 57 4.226 -0.662 -3.165 1.00 0.00 O ATOM 788 CB PRO A 57 6.905 0.356 -3.952 1.00 0.00 C ATOM 789 CG PRO A 57 7.197 0.378 -2.491 1.00 0.00 C ATOM 790 CD PRO A 57 6.636 1.675 -1.977 1.00 0.00 C ATOM 0 HA PRO A 57 5.479 1.659 -5.023 1.00 0.00 H new ATOM 0 HB2 PRO A 57 6.832 -0.665 -4.326 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.694 0.848 -4.521 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.737 -0.473 -1.988 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.269 0.316 -2.306 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.270 1.577 -0.955 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.388 2.464 -1.972 1.00 0.00 H new ATOM 798 N THR A 58 3.633 0.133 -5.185 1.00 0.00 N ATOM 799 CA THR A 58 2.490 -0.761 -5.322 1.00 0.00 C ATOM 800 C THR A 58 2.903 -2.216 -5.129 1.00 0.00 C ATOM 801 O THR A 58 2.123 -3.033 -4.641 1.00 0.00 O ATOM 802 CB THR A 58 1.819 -0.608 -6.700 1.00 0.00 C ATOM 803 OG1 THR A 58 1.799 0.771 -7.086 1.00 0.00 O ATOM 804 CG2 THR A 58 0.399 -1.153 -6.675 1.00 0.00 C ATOM 0 H THR A 58 3.773 0.763 -5.975 1.00 0.00 H new ATOM 0 HA THR A 58 1.777 -0.483 -4.546 1.00 0.00 H new ATOM 0 HB THR A 58 2.398 -1.179 -7.426 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.167 1.260 -6.519 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.054 -1.034 -7.659 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.420 -2.210 -6.411 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.188 -0.606 -5.937 1.00 0.00 H new ATOM 812 N SER A 59 4.135 -2.532 -5.515 1.00 0.00 N ATOM 813 CA SER A 59 4.651 -3.890 -5.387 1.00 0.00 C ATOM 814 C SER A 59 4.576 -4.365 -3.939 1.00 0.00 C ATOM 815 O SER A 59 4.500 -5.565 -3.671 1.00 0.00 O ATOM 816 CB SER A 59 6.096 -3.958 -5.884 1.00 0.00 C ATOM 817 OG SER A 59 6.790 -2.756 -5.601 1.00 0.00 O ATOM 0 H SER A 59 4.794 -1.866 -5.919 1.00 0.00 H new ATOM 0 HA SER A 59 4.033 -4.547 -5.999 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.607 -4.797 -5.411 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.106 -4.143 -6.958 1.00 0.00 H new ATOM 0 HG SER A 59 7.712 -2.826 -5.927 1.00 0.00 H new ATOM 823 N TYR A 60 4.597 -3.416 -3.010 1.00 0.00 N ATOM 824 CA TYR A 60 4.535 -3.737 -1.589 1.00 0.00 C ATOM 825 C TYR A 60 3.123 -3.534 -1.046 1.00 0.00 C ATOM 826 O TYR A 60 2.923 -3.394 0.161 1.00 0.00 O ATOM 827 CB TYR A 60 5.523 -2.871 -0.805 1.00 0.00 C ATOM 828 CG TYR A 60 6.946 -3.380 -0.858 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.530 -3.746 -2.065 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.707 -3.494 0.299 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.829 -4.211 -2.117 1.00 0.00 C ATOM 832 CE2 TYR A 60 9.008 -3.957 0.255 1.00 0.00 C ATOM 833 CZ TYR A 60 9.564 -4.315 -0.955 1.00 0.00 C ATOM 834 OH TYR A 60 10.859 -4.778 -1.002 1.00 0.00 O ATOM 0 H TYR A 60 4.656 -2.419 -3.215 1.00 0.00 H new ATOM 0 HA TYR A 60 4.805 -4.786 -1.468 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.494 -1.855 -1.198 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.203 -2.820 0.236 1.00 0.00 H new ATOM 0 HD1 TYR A 60 6.958 -3.665 -2.978 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.274 -3.216 1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.267 -4.492 -3.063 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.586 -4.038 1.163 1.00 0.00 H new ATOM 0 HH TYR A 60 11.236 -4.789 -0.097 1.00 0.00 H new ATOM 844 N LEU A 61 2.147 -3.519 -1.947 1.00 0.00 N ATOM 845 CA LEU A 61 0.752 -3.335 -1.561 1.00 0.00 C ATOM 846 C LEU A 61 -0.133 -4.409 -2.186 1.00 0.00 C ATOM 847 O LEU A 61 -0.138 -4.592 -3.403 1.00 0.00 O ATOM 848 CB LEU A 61 0.265 -1.948 -1.984 1.00 0.00 C ATOM 849 CG LEU A 61 0.971 -0.760 -1.328 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.379 0.551 -1.822 1.00 0.00 C ATOM 851 CD2 LEU A 61 0.875 -0.853 0.187 1.00 0.00 C ATOM 0 H LEU A 61 2.296 -3.632 -2.950 1.00 0.00 H new ATOM 0 HA LEU A 61 0.686 -3.422 -0.476 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.376 -1.860 -3.065 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.801 -1.877 -1.767 1.00 0.00 H new ATOM 0 HG LEU A 61 2.024 -0.788 -1.607 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.893 1.385 -1.345 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.500 0.620 -2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.681 0.588 -1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.383 0.000 0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.173 -0.851 0.486 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.347 -1.776 0.526 1.00 0.00 H new ATOM 863 N ARG A 62 -0.880 -5.115 -1.344 1.00 0.00 N ATOM 864 CA ARG A 62 -1.770 -6.170 -1.813 1.00 0.00 C ATOM 865 C ARG A 62 -3.230 -5.794 -1.580 1.00 0.00 C ATOM 866 O ARG A 62 -3.728 -5.863 -0.456 1.00 0.00 O ATOM 867 CB ARG A 62 -1.452 -7.488 -1.104 1.00 0.00 C ATOM 868 CG ARG A 62 -2.515 -8.556 -1.298 1.00 0.00 C ATOM 869 CD ARG A 62 -2.149 -9.844 -0.578 1.00 0.00 C ATOM 870 NE ARG A 62 -3.205 -10.848 -0.680 1.00 0.00 N ATOM 871 CZ ARG A 62 -4.309 -10.831 0.059 1.00 0.00 C ATOM 872 NH1 ARG A 62 -4.501 -9.866 0.948 1.00 0.00 N ATOM 873 NH2 ARG A 62 -5.225 -11.779 -0.092 1.00 0.00 N ATOM 0 H ARG A 62 -0.887 -4.976 -0.334 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.612 -6.294 -2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.498 -7.867 -1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.331 -7.297 -0.038 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.472 -8.190 -0.927 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.641 -8.756 -2.362 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.226 -10.244 -0.998 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -1.954 -9.629 0.473 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.088 -11.603 -1.355 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.800 -9.134 1.066 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -5.350 -9.855 1.514 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -5.082 -12.522 -0.776 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -6.072 -11.765 0.476 1.00 0.00 H new ATOM 887 N VAL A 63 -3.912 -5.396 -2.650 1.00 0.00 N ATOM 888 CA VAL A 63 -5.315 -5.009 -2.562 1.00 0.00 C ATOM 889 C VAL A 63 -6.086 -5.945 -1.638 1.00 0.00 C ATOM 890 O VAL A 63 -5.923 -7.164 -1.694 1.00 0.00 O ATOM 891 CB VAL A 63 -5.984 -5.008 -3.949 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.472 -4.715 -3.824 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.309 -3.999 -4.865 1.00 0.00 C ATOM 0 H VAL A 63 -3.515 -5.333 -3.588 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.340 -3.999 -2.154 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.869 -5.998 -4.390 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.928 -4.718 -4.814 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.943 -5.479 -3.205 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.613 -3.737 -3.363 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.794 -4.012 -5.841 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.391 -3.002 -4.432 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.257 -4.259 -4.980 1.00 0.00 H new