USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 448 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 37 ASN :FLIP amide:sc= -0.971 F(o=-5.9!,f=-2.8) USER MOD Set 1.2: A 57 ASN :FLIP amide:sc= -1.84 F(o=-5!,f=-2.8) USER MOD Set 2.1: A 46 THR OG1 : rot 170:sc= 0.128 USER MOD Set 2.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 30 ASN :FLIP amide:sc= -8.27! C(o=-15!,f=-8.3!) USER MOD Set 3.2: A 36 MET CE :methyl 174:sc= 0 (180deg=-0.0233) USER MOD Set 4.1: A 16 SER OG : rot 59:sc= -0.407! USER MOD Set 4.2: A 28 MET CE :methyl -115:sc= -0.23 (180deg=-2.35!) USER MOD Set 5.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 5.2: A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.216 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.197 F(o=-1.5,f=-0.2) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HE2:sc= -4.26! C(o=-4.3!,f=-6.2!) USER MOD Single : A 22 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0482) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.136) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 5:sc= 0.41! USER MOD Single : A 38 MET CE :methyl 145:sc= 0 (180deg=-0.216) USER MOD Single : A 42 LYS NZ :NH3+ 156:sc= -0.291 (180deg=-1.39!) USER MOD Single : A 44 MET CE :methyl -155:sc= -1.64 (180deg=-3.42) USER MOD Single : A 51 LYS NZ :NH3+ 147:sc= -0.248 (180deg=-1.41!) USER MOD Single : A 54 MET CE :methyl 160:sc= -0.514 (180deg=-1.98) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 8 -5.507 3.382 -4.868 1.00 0.00 N ATOM 105 CA LYS A 8 -5.916 2.034 -4.469 1.00 0.00 C ATOM 106 C LYS A 8 -6.099 1.956 -2.957 1.00 0.00 C ATOM 107 O LYS A 8 -5.358 2.584 -2.199 1.00 0.00 O ATOM 108 CB LYS A 8 -4.853 1.022 -4.897 1.00 0.00 C ATOM 109 CG LYS A 8 -5.420 -0.402 -4.785 1.00 0.00 C ATOM 110 CD LYS A 8 -6.427 -0.692 -5.941 1.00 0.00 C ATOM 111 CE LYS A 8 -7.825 -0.990 -5.380 1.00 0.00 C ATOM 112 NZ LYS A 8 -8.703 -1.493 -6.474 1.00 0.00 N ATOM 0 HA LYS A 8 -6.864 1.804 -4.956 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.540 1.220 -5.922 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.968 1.122 -4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.606 -1.126 -4.817 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.919 -0.525 -3.823 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.474 0.165 -6.613 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.078 -1.540 -6.530 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.758 -1.731 -4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.252 -0.088 -4.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.650 -1.695 -6.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.776 -0.772 -7.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.297 -2.364 -6.872 1.00 0.00 H new ATOM 126 N THR A 9 -7.089 1.181 -2.523 1.00 0.00 N ATOM 127 CA THR A 9 -7.359 1.025 -1.096 1.00 0.00 C ATOM 128 C THR A 9 -8.046 -0.309 -0.818 1.00 0.00 C ATOM 129 O THR A 9 -9.204 -0.508 -1.183 1.00 0.00 O ATOM 130 CB THR A 9 -8.249 2.170 -0.608 1.00 0.00 C ATOM 131 OG1 THR A 9 -7.604 3.410 -0.858 1.00 0.00 O ATOM 132 CG2 THR A 9 -8.502 2.017 0.893 1.00 0.00 C ATOM 0 H THR A 9 -7.714 0.654 -3.133 1.00 0.00 H new ATOM 0 HA THR A 9 -6.409 1.046 -0.562 1.00 0.00 H new ATOM 0 HB THR A 9 -9.200 2.143 -1.139 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.174 4.144 -0.547 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.136 2.833 1.240 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.999 1.065 1.083 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.552 2.044 1.427 1.00 0.00 H new ATOM 140 N TYR A 10 -7.325 -1.215 -0.157 1.00 0.00 N ATOM 141 CA TYR A 10 -7.870 -2.530 0.186 1.00 0.00 C ATOM 142 C TYR A 10 -8.172 -2.591 1.679 1.00 0.00 C ATOM 143 O TYR A 10 -7.279 -2.414 2.504 1.00 0.00 O ATOM 144 CB TYR A 10 -6.856 -3.624 -0.158 1.00 0.00 C ATOM 145 CG TYR A 10 -6.677 -3.726 -1.656 1.00 0.00 C ATOM 146 CD1 TYR A 10 -7.750 -4.120 -2.464 1.00 0.00 C ATOM 147 CD2 TYR A 10 -5.433 -3.435 -2.236 1.00 0.00 C ATOM 148 CE1 TYR A 10 -7.582 -4.223 -3.850 1.00 0.00 C ATOM 149 CE2 TYR A 10 -5.266 -3.538 -3.622 1.00 0.00 C ATOM 150 CZ TYR A 10 -6.341 -3.931 -4.429 1.00 0.00 C ATOM 151 OH TYR A 10 -6.176 -4.033 -5.796 1.00 0.00 O ATOM 0 H TYR A 10 -6.365 -1.064 0.151 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.786 -2.687 -0.384 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.899 -3.403 0.315 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.195 -4.581 0.240 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.708 -4.345 -2.018 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.604 -3.132 -1.613 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.410 -4.528 -4.473 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.309 -3.314 -4.069 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.256 -3.794 -6.033 1.00 0.00 H new ATOM 161 N ASP A 11 -9.431 -2.838 2.026 1.00 0.00 N ATOM 162 CA ASP A 11 -9.824 -2.913 3.428 1.00 0.00 C ATOM 163 C ASP A 11 -9.512 -4.290 4.005 1.00 0.00 C ATOM 164 O ASP A 11 -10.333 -5.203 3.937 1.00 0.00 O ATOM 165 CB ASP A 11 -11.317 -2.631 3.567 1.00 0.00 C ATOM 166 CG ASP A 11 -11.596 -1.155 3.306 1.00 0.00 C ATOM 167 OD1 ASP A 11 -11.513 -0.381 4.244 1.00 0.00 O ATOM 168 OD2 ASP A 11 -11.888 -0.820 2.169 1.00 0.00 O ATOM 0 H ASP A 11 -10.191 -2.988 1.362 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.257 -2.164 3.981 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -11.878 -3.246 2.863 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.655 -2.902 4.567 1.00 0.00 H new ATOM 173 N LEU A 12 -8.324 -4.423 4.580 1.00 0.00 N ATOM 174 CA LEU A 12 -7.899 -5.686 5.179 1.00 0.00 C ATOM 175 C LEU A 12 -8.806 -6.038 6.360 1.00 0.00 C ATOM 176 O LEU A 12 -9.390 -5.158 6.992 1.00 0.00 O ATOM 177 CB LEU A 12 -6.424 -5.561 5.640 1.00 0.00 C ATOM 178 CG LEU A 12 -5.467 -6.369 4.729 1.00 0.00 C ATOM 179 CD1 LEU A 12 -5.685 -6.017 3.245 1.00 0.00 C ATOM 180 CD2 LEU A 12 -4.010 -6.057 5.122 1.00 0.00 C ATOM 0 H LEU A 12 -7.636 -3.673 4.645 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.975 -6.485 4.442 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.130 -4.511 5.637 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.333 -5.914 6.667 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.674 -7.431 4.863 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.000 -6.599 2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.712 -6.248 2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.497 -4.954 3.092 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.332 -6.623 4.484 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.820 -4.991 4.998 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.846 -6.336 6.163 1.00 0.00 H new ATOM 192 N GLN A 13 -8.915 -7.333 6.648 1.00 0.00 N ATOM 193 CA GLN A 13 -9.749 -7.792 7.751 1.00 0.00 C ATOM 194 C GLN A 13 -9.064 -7.529 9.087 1.00 0.00 C ATOM 195 O GLN A 13 -9.693 -7.596 10.143 1.00 0.00 O ATOM 196 CB GLN A 13 -10.030 -9.288 7.605 1.00 0.00 C ATOM 197 CG GLN A 13 -11.006 -9.514 6.449 1.00 0.00 C ATOM 198 CD GLN A 13 -11.129 -11.005 6.155 1.00 0.00 C ATOM 199 OE1 GLN A 13 -10.058 -11.750 6.150 1.00 0.00 O flip ATOM 200 NE2 GLN A 13 -12.231 -11.504 5.924 1.00 0.00 N flip ATOM 0 H GLN A 13 -8.440 -8.076 6.136 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.689 -7.241 7.724 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -9.101 -9.827 7.421 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -10.449 -9.682 8.531 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -11.983 -9.103 6.702 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.658 -8.987 5.560 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -13.067 -10.919 5.929 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -12.308 -12.502 5.728 1.00 0.00 H new ATOM 209 N ASP A 14 -7.768 -7.229 9.033 1.00 0.00 N ATOM 210 CA ASP A 14 -7.007 -6.955 10.248 1.00 0.00 C ATOM 211 C ASP A 14 -7.226 -5.517 10.701 1.00 0.00 C ATOM 212 O ASP A 14 -6.506 -5.010 11.562 1.00 0.00 O ATOM 213 CB ASP A 14 -5.517 -7.192 9.993 1.00 0.00 C ATOM 214 CG ASP A 14 -5.292 -8.616 9.500 1.00 0.00 C ATOM 215 OD1 ASP A 14 -5.913 -9.515 10.043 1.00 0.00 O ATOM 216 OD2 ASP A 14 -4.502 -8.788 8.586 1.00 0.00 O ATOM 0 H ASP A 14 -7.228 -7.170 8.170 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.352 -7.628 11.033 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.148 -6.480 9.254 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.951 -7.022 10.909 1.00 0.00 H new ATOM 221 N GLY A 15 -8.219 -4.861 10.110 1.00 0.00 N ATOM 222 CA GLY A 15 -8.523 -3.477 10.454 1.00 0.00 C ATOM 223 C GLY A 15 -7.604 -2.525 9.702 1.00 0.00 C ATOM 224 O GLY A 15 -7.870 -1.326 9.611 1.00 0.00 O ATOM 0 H GLY A 15 -8.824 -5.263 9.394 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.562 -3.256 10.211 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.408 -3.330 11.528 1.00 0.00 H new ATOM 228 N SER A 16 -6.520 -3.072 9.158 1.00 0.00 N ATOM 229 CA SER A 16 -5.557 -2.274 8.404 1.00 0.00 C ATOM 230 C SER A 16 -5.973 -2.198 6.939 1.00 0.00 C ATOM 231 O SER A 16 -7.076 -2.606 6.577 1.00 0.00 O ATOM 232 CB SER A 16 -4.169 -2.906 8.510 1.00 0.00 C ATOM 233 OG SER A 16 -3.285 -2.253 7.611 1.00 0.00 O ATOM 0 H SER A 16 -6.287 -4.063 9.225 1.00 0.00 H new ATOM 0 HA SER A 16 -5.530 -1.267 8.819 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.796 -2.822 9.531 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.223 -3.969 8.277 1.00 0.00 H new ATOM 0 HG SER A 16 -3.250 -1.297 7.824 1.00 0.00 H new ATOM 239 N LYS A 17 -5.086 -1.674 6.100 1.00 0.00 N ATOM 240 CA LYS A 17 -5.379 -1.560 4.677 1.00 0.00 C ATOM 241 C LYS A 17 -4.100 -1.331 3.878 1.00 0.00 C ATOM 242 O LYS A 17 -3.165 -0.688 4.355 1.00 0.00 O ATOM 243 CB LYS A 17 -6.357 -0.408 4.432 1.00 0.00 C ATOM 244 CG LYS A 17 -5.771 0.889 4.991 1.00 0.00 C ATOM 245 CD LYS A 17 -6.729 2.056 4.715 1.00 0.00 C ATOM 246 CE LYS A 17 -8.037 1.869 5.496 1.00 0.00 C ATOM 247 NZ LYS A 17 -8.684 3.198 5.695 1.00 0.00 N ATOM 0 H LYS A 17 -4.168 -1.325 6.377 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.833 -2.494 4.346 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.549 -0.302 3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.314 -0.622 4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.604 0.790 6.064 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.801 1.087 4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.258 2.997 5.001 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.941 2.117 3.647 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.707 1.203 4.952 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.835 1.401 6.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.571 3.076 6.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.044 3.819 6.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.889 3.627 4.770 1.00 0.00 H new ATOM 261 N VAL A 18 -4.067 -1.863 2.656 1.00 0.00 N ATOM 262 CA VAL A 18 -2.898 -1.718 1.782 1.00 0.00 C ATOM 263 C VAL A 18 -3.142 -0.583 0.778 1.00 0.00 C ATOM 264 O VAL A 18 -4.287 -0.261 0.461 1.00 0.00 O ATOM 265 CB VAL A 18 -2.611 -3.047 1.017 1.00 0.00 C ATOM 266 CG1 VAL A 18 -1.103 -3.322 0.974 1.00 0.00 C ATOM 267 CG2 VAL A 18 -3.305 -4.234 1.703 1.00 0.00 C ATOM 0 H VAL A 18 -4.834 -2.398 2.248 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.031 -1.481 2.398 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.999 -2.936 0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.918 -4.252 0.437 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.598 -2.502 0.464 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.720 -3.407 1.991 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.090 -5.149 1.151 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.936 -4.331 2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.382 -4.065 1.721 1.00 0.00 H new ATOM 277 N HIS A 19 -2.057 0.004 0.273 1.00 0.00 N ATOM 278 CA HIS A 19 -2.154 1.090 -0.708 1.00 0.00 C ATOM 279 C HIS A 19 -1.032 0.940 -1.736 1.00 0.00 C ATOM 280 O HIS A 19 0.147 0.978 -1.383 1.00 0.00 O ATOM 281 CB HIS A 19 -2.092 2.461 0.014 1.00 0.00 C ATOM 282 CG HIS A 19 -0.694 3.037 0.007 1.00 0.00 C ATOM 283 ND1 HIS A 19 -0.365 4.155 -0.745 1.00 0.00 N ATOM 284 CD2 HIS A 19 0.464 2.667 0.649 1.00 0.00 C ATOM 285 CE1 HIS A 19 0.937 4.417 -0.538 1.00 0.00 C ATOM 286 NE2 HIS A 19 1.491 3.540 0.304 1.00 0.00 N ATOM 0 H HIS A 19 -1.102 -0.252 0.525 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.108 1.038 -1.233 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.775 3.158 -0.471 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.432 2.346 1.043 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -0.997 4.683 -1.347 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.562 1.826 1.320 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.470 5.237 -0.996 1.00 0.00 H new ATOM 295 N VAL A 20 -1.395 0.743 -3.006 1.00 0.00 N ATOM 296 CA VAL A 20 -0.387 0.559 -4.051 1.00 0.00 C ATOM 297 C VAL A 20 0.080 1.901 -4.615 1.00 0.00 C ATOM 298 O VAL A 20 -0.632 2.903 -4.546 1.00 0.00 O ATOM 299 CB VAL A 20 -0.902 -0.358 -5.199 1.00 0.00 C ATOM 300 CG1 VAL A 20 -1.847 -1.454 -4.663 1.00 0.00 C ATOM 301 CG2 VAL A 20 -1.633 0.475 -6.262 1.00 0.00 C ATOM 0 H VAL A 20 -2.361 0.707 -3.331 1.00 0.00 H new ATOM 0 HA VAL A 20 0.464 0.065 -3.583 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.034 -0.841 -5.649 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.188 -2.076 -5.490 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.315 -2.072 -3.940 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.706 -0.989 -4.180 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.987 -0.180 -7.058 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.482 0.983 -5.805 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.949 1.215 -6.678 1.00 0.00 H new ATOM 311 N PHE A 21 1.283 1.895 -5.184 1.00 0.00 N ATOM 312 CA PHE A 21 1.866 3.097 -5.777 1.00 0.00 C ATOM 313 C PHE A 21 1.637 3.103 -7.286 1.00 0.00 C ATOM 314 O PHE A 21 0.785 2.375 -7.796 1.00 0.00 O ATOM 315 CB PHE A 21 3.367 3.134 -5.489 1.00 0.00 C ATOM 316 CG PHE A 21 3.590 3.212 -3.998 1.00 0.00 C ATOM 317 CD1 PHE A 21 3.583 4.453 -3.352 1.00 0.00 C ATOM 318 CD2 PHE A 21 3.802 2.040 -3.261 1.00 0.00 C ATOM 319 CE1 PHE A 21 3.787 4.523 -1.967 1.00 0.00 C ATOM 320 CE2 PHE A 21 4.007 2.110 -1.878 1.00 0.00 C ATOM 321 CZ PHE A 21 3.999 3.351 -1.231 1.00 0.00 C ATOM 0 H PHE A 21 1.876 1.067 -5.247 1.00 0.00 H new ATOM 0 HA PHE A 21 1.388 3.974 -5.341 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.848 2.244 -5.894 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.822 3.994 -5.981 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.420 5.357 -3.920 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.807 1.082 -3.760 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.781 5.481 -1.468 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.171 1.206 -1.310 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.156 3.405 -0.164 1.00 0.00 H new ATOM 331 N LYS A 22 2.404 3.925 -7.994 1.00 0.00 N ATOM 332 CA LYS A 22 2.275 4.010 -9.444 1.00 0.00 C ATOM 333 C LYS A 22 2.949 2.818 -10.116 1.00 0.00 C ATOM 334 O LYS A 22 2.621 2.464 -11.248 1.00 0.00 O ATOM 335 CB LYS A 22 2.909 5.308 -9.947 1.00 0.00 C ATOM 336 CG LYS A 22 4.388 5.331 -9.562 1.00 0.00 C ATOM 337 CD LYS A 22 4.992 6.684 -9.939 1.00 0.00 C ATOM 338 CE LYS A 22 6.497 6.660 -9.673 1.00 0.00 C ATOM 339 NZ LYS A 22 6.744 6.733 -8.205 1.00 0.00 N ATOM 0 H LYS A 22 3.115 4.536 -7.592 1.00 0.00 H new ATOM 0 HA LYS A 22 1.215 4.000 -9.696 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.802 5.383 -11.029 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.396 6.168 -9.516 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.499 5.157 -8.492 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.920 4.528 -10.072 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.801 6.900 -10.990 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.522 7.479 -9.360 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.935 5.749 -10.081 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.979 7.498 -10.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.764 6.836 -8.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.240 7.552 -7.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.401 5.862 -7.752 1.00 0.00 H new ATOM 353 N ASP A 23 3.896 2.205 -9.411 1.00 0.00 N ATOM 354 CA ASP A 23 4.615 1.053 -9.950 1.00 0.00 C ATOM 355 C ASP A 23 3.801 -0.227 -9.774 1.00 0.00 C ATOM 356 O ASP A 23 4.290 -1.325 -10.042 1.00 0.00 O ATOM 357 CB ASP A 23 5.961 0.902 -9.240 1.00 0.00 C ATOM 358 CG ASP A 23 6.744 -0.257 -9.848 1.00 0.00 C ATOM 359 OD1 ASP A 23 6.583 -0.498 -11.033 1.00 0.00 O ATOM 360 OD2 ASP A 23 7.491 -0.888 -9.119 1.00 0.00 O ATOM 0 H ASP A 23 4.182 2.483 -8.472 1.00 0.00 H new ATOM 0 HA ASP A 23 4.778 1.220 -11.015 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.534 1.825 -9.329 1.00 0.00 H new ATOM 0 HB3 ASP A 23 5.803 0.726 -8.176 1.00 0.00 H new ATOM 365 N GLY A 24 2.560 -0.079 -9.322 1.00 0.00 N ATOM 366 CA GLY A 24 1.692 -1.233 -9.117 1.00 0.00 C ATOM 367 C GLY A 24 2.049 -1.962 -7.826 1.00 0.00 C ATOM 368 O GLY A 24 1.291 -2.806 -7.347 1.00 0.00 O ATOM 0 H GLY A 24 2.136 0.820 -9.092 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.652 -0.909 -9.080 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.783 -1.916 -9.962 1.00 0.00 H new ATOM 372 N LYS A 25 3.205 -1.627 -7.263 1.00 0.00 N ATOM 373 CA LYS A 25 3.651 -2.250 -6.022 1.00 0.00 C ATOM 374 C LYS A 25 2.701 -1.880 -4.885 1.00 0.00 C ATOM 375 O LYS A 25 2.168 -0.775 -4.858 1.00 0.00 O ATOM 376 CB LYS A 25 5.070 -1.754 -5.704 1.00 0.00 C ATOM 377 CG LYS A 25 6.092 -2.422 -6.647 1.00 0.00 C ATOM 378 CD LYS A 25 6.568 -3.757 -6.058 1.00 0.00 C ATOM 379 CE LYS A 25 7.287 -4.565 -7.140 1.00 0.00 C ATOM 380 NZ LYS A 25 8.505 -3.828 -7.583 1.00 0.00 N ATOM 0 H LYS A 25 3.847 -0.932 -7.644 1.00 0.00 H new ATOM 0 HA LYS A 25 3.656 -3.334 -6.132 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.117 -0.671 -5.813 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.319 -1.981 -4.667 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.640 -2.589 -7.625 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.944 -1.759 -6.799 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.238 -3.577 -5.218 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.718 -4.320 -5.673 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.563 -5.546 -6.753 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.622 -4.732 -7.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.116 -4.465 -8.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.226 -3.020 -8.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.024 -3.484 -6.750 1.00 0.00 H new ATOM 394 N MET A 26 2.497 -2.811 -3.957 1.00 0.00 N ATOM 395 CA MET A 26 1.604 -2.584 -2.819 1.00 0.00 C ATOM 396 C MET A 26 2.298 -1.766 -1.732 1.00 0.00 C ATOM 397 O MET A 26 3.464 -1.392 -1.863 1.00 0.00 O ATOM 398 CB MET A 26 1.134 -3.933 -2.236 1.00 0.00 C ATOM 399 CG MET A 26 -0.133 -4.391 -2.960 1.00 0.00 C ATOM 400 SD MET A 26 -0.412 -6.152 -2.642 1.00 0.00 S ATOM 401 CE MET A 26 -0.833 -6.633 -4.335 1.00 0.00 C ATOM 0 H MET A 26 2.937 -3.731 -3.969 1.00 0.00 H new ATOM 0 HA MET A 26 0.740 -2.022 -3.174 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.919 -4.681 -2.346 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.938 -3.831 -1.169 1.00 0.00 H new ATOM 0 HG2 MET A 26 -0.989 -3.809 -2.619 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.035 -4.216 -4.031 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.046 -7.702 -4.367 1.00 0.00 H new ATOM 0 HE2 MET A 26 -1.712 -6.078 -4.663 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.005 -6.410 -4.996 1.00 0.00 H new ATOM 411 N GLY A 27 1.559 -1.499 -0.659 1.00 0.00 N ATOM 412 CA GLY A 27 2.092 -0.729 0.463 1.00 0.00 C ATOM 413 C GLY A 27 1.321 -1.040 1.742 1.00 0.00 C ATOM 414 O GLY A 27 0.144 -0.701 1.869 1.00 0.00 O ATOM 0 H GLY A 27 0.592 -1.803 -0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.148 -0.962 0.602 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.027 0.337 0.243 1.00 0.00 H new ATOM 418 N MET A 28 1.991 -1.695 2.685 1.00 0.00 N ATOM 419 CA MET A 28 1.362 -2.061 3.949 1.00 0.00 C ATOM 420 C MET A 28 1.320 -0.870 4.903 1.00 0.00 C ATOM 421 O MET A 28 2.318 -0.172 5.085 1.00 0.00 O ATOM 422 CB MET A 28 2.142 -3.213 4.590 1.00 0.00 C ATOM 423 CG MET A 28 1.312 -3.862 5.697 1.00 0.00 C ATOM 424 SD MET A 28 -0.154 -4.686 5.007 1.00 0.00 S ATOM 425 CE MET A 28 -1.218 -4.505 6.459 1.00 0.00 C ATOM 0 H MET A 28 2.966 -1.982 2.598 1.00 0.00 H new ATOM 0 HA MET A 28 0.337 -2.374 3.751 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.396 -3.955 3.833 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.081 -2.842 5.000 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.921 -4.587 6.237 1.00 0.00 H new ATOM 0 HG3 MET A 28 1.003 -3.105 6.418 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.447 -5.489 6.867 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.705 -3.909 7.214 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.144 -4.007 6.172 1.00 0.00 H new ATOM 435 N GLU A 29 0.157 -0.651 5.510 1.00 0.00 N ATOM 436 CA GLU A 29 -0.016 0.453 6.450 1.00 0.00 C ATOM 437 C GLU A 29 -1.149 0.142 7.422 1.00 0.00 C ATOM 438 O GLU A 29 -2.249 -0.222 7.009 1.00 0.00 O ATOM 439 CB GLU A 29 -0.324 1.751 5.697 1.00 0.00 C ATOM 440 CG GLU A 29 -1.477 1.525 4.714 1.00 0.00 C ATOM 441 CD GLU A 29 -1.659 2.756 3.833 1.00 0.00 C ATOM 442 OE1 GLU A 29 -0.660 3.285 3.376 1.00 0.00 O ATOM 443 OE2 GLU A 29 -2.796 3.151 3.631 1.00 0.00 O ATOM 0 H GLU A 29 -0.677 -1.221 5.369 1.00 0.00 H new ATOM 0 HA GLU A 29 0.911 0.580 7.009 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.587 2.538 6.404 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.562 2.089 5.160 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.272 0.652 4.095 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.397 1.320 5.261 1.00 0.00 H new ATOM 450 N ASN A 30 -0.872 0.276 8.715 1.00 0.00 N ATOM 451 CA ASN A 30 -1.877 -0.006 9.733 1.00 0.00 C ATOM 452 C ASN A 30 -2.939 1.094 9.770 1.00 0.00 C ATOM 453 O ASN A 30 -3.071 1.876 8.829 1.00 0.00 O ATOM 454 CB ASN A 30 -1.197 -0.166 11.106 1.00 0.00 C ATOM 455 CG ASN A 30 -0.982 1.191 11.779 1.00 0.00 C ATOM 456 OD1 ASN A 30 -0.913 2.270 11.050 1.00 0.00 O flip ATOM 457 ND2 ASN A 30 -0.872 1.265 13.002 1.00 0.00 N flip ATOM 0 H ASN A 30 0.032 0.575 9.080 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.381 -0.940 9.482 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.810 -0.799 11.747 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.238 -0.670 10.983 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.926 0.420 13.571 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.727 2.171 13.447 1.00 0.00 H new ATOM 464 N LYS A 31 -3.697 1.139 10.863 1.00 0.00 N ATOM 465 CA LYS A 31 -4.751 2.137 11.016 1.00 0.00 C ATOM 466 C LYS A 31 -4.173 3.471 11.482 1.00 0.00 C ATOM 467 O LYS A 31 -4.700 4.534 11.152 1.00 0.00 O ATOM 468 CB LYS A 31 -5.792 1.638 12.029 1.00 0.00 C ATOM 469 CG LYS A 31 -6.987 2.623 12.120 1.00 0.00 C ATOM 470 CD LYS A 31 -6.832 3.558 13.332 1.00 0.00 C ATOM 471 CE LYS A 31 -8.093 4.409 13.481 1.00 0.00 C ATOM 472 NZ LYS A 31 -7.925 5.349 14.626 1.00 0.00 N ATOM 0 H LYS A 31 -3.602 0.499 11.652 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.227 2.289 10.047 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.150 0.651 11.734 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.329 1.529 13.010 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.049 3.213 11.205 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.919 2.064 12.203 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.665 2.974 14.237 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.960 4.199 13.201 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.279 4.967 12.563 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.959 3.769 13.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.783 5.928 14.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.767 4.807 15.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.108 5.968 14.450 1.00 0.00 H new ATOM 486 N PHE A 32 -3.095 3.412 12.257 1.00 0.00 N ATOM 487 CA PHE A 32 -2.464 4.628 12.768 1.00 0.00 C ATOM 488 C PHE A 32 -1.573 5.264 11.706 1.00 0.00 C ATOM 489 O PHE A 32 -0.755 6.133 12.008 1.00 0.00 O ATOM 490 CB PHE A 32 -1.631 4.302 14.008 1.00 0.00 C ATOM 491 CG PHE A 32 -2.549 3.912 15.143 1.00 0.00 C ATOM 492 CD1 PHE A 32 -3.030 2.601 15.235 1.00 0.00 C ATOM 493 CD2 PHE A 32 -2.917 4.863 16.103 1.00 0.00 C ATOM 494 CE1 PHE A 32 -3.880 2.240 16.287 1.00 0.00 C ATOM 495 CE2 PHE A 32 -3.767 4.502 17.155 1.00 0.00 C ATOM 496 CZ PHE A 32 -4.249 3.191 17.247 1.00 0.00 C ATOM 0 H PHE A 32 -2.642 2.544 12.544 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.250 5.335 13.033 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.938 3.489 13.791 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -1.030 5.165 14.293 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.745 1.868 14.495 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.545 5.874 16.032 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.251 1.228 16.358 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.051 5.235 17.896 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.905 2.913 18.058 1.00 0.00 H new ATOM 506 N GLY A 33 -1.742 4.833 10.461 1.00 0.00 N ATOM 507 CA GLY A 33 -0.950 5.371 9.358 1.00 0.00 C ATOM 508 C GLY A 33 0.514 4.962 9.481 1.00 0.00 C ATOM 509 O GLY A 33 1.350 5.361 8.669 1.00 0.00 O ATOM 0 H GLY A 33 -2.416 4.117 10.190 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.352 5.014 8.410 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.027 6.458 9.348 1.00 0.00 H new ATOM 513 N LYS A 34 0.819 4.160 10.497 1.00 0.00 N ATOM 514 CA LYS A 34 2.187 3.698 10.711 1.00 0.00 C ATOM 515 C LYS A 34 2.494 2.513 9.802 1.00 0.00 C ATOM 516 O LYS A 34 1.809 1.490 9.848 1.00 0.00 O ATOM 517 CB LYS A 34 2.382 3.285 12.173 1.00 0.00 C ATOM 518 CG LYS A 34 1.877 4.396 13.102 1.00 0.00 C ATOM 519 CD LYS A 34 2.744 5.650 12.936 1.00 0.00 C ATOM 520 CE LYS A 34 2.553 6.571 14.146 1.00 0.00 C ATOM 521 NZ LYS A 34 3.440 7.762 14.008 1.00 0.00 N ATOM 0 H LYS A 34 0.143 3.819 11.180 1.00 0.00 H new ATOM 0 HA LYS A 34 2.868 4.515 10.474 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.843 2.359 12.373 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.436 3.088 12.367 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.837 4.629 12.872 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.907 4.057 14.138 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.793 5.369 12.842 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.471 6.175 12.020 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.512 6.886 14.216 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.787 6.035 15.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.311 8.388 14.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.432 7.453 13.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.196 8.277 13.138 1.00 0.00 H new ATOM 535 N SER A 35 3.524 2.659 8.978 1.00 0.00 N ATOM 536 CA SER A 35 3.911 1.595 8.058 1.00 0.00 C ATOM 537 C SER A 35 4.325 0.343 8.824 1.00 0.00 C ATOM 538 O SER A 35 5.140 0.406 9.744 1.00 0.00 O ATOM 539 CB SER A 35 5.074 2.064 7.183 1.00 0.00 C ATOM 540 OG SER A 35 6.276 2.026 7.940 1.00 0.00 O ATOM 0 H SER A 35 4.103 3.497 8.927 1.00 0.00 H new ATOM 0 HA SER A 35 3.053 1.354 7.430 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.164 1.425 6.304 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.889 3.076 6.824 1.00 0.00 H new ATOM 0 HG SER A 35 6.095 1.640 8.822 1.00 0.00 H new ATOM 546 N MET A 36 3.758 -0.800 8.433 1.00 0.00 N ATOM 547 CA MET A 36 4.071 -2.080 9.078 1.00 0.00 C ATOM 548 C MET A 36 4.727 -3.021 8.071 1.00 0.00 C ATOM 549 O MET A 36 4.093 -3.457 7.111 1.00 0.00 O ATOM 550 CB MET A 36 2.789 -2.721 9.625 1.00 0.00 C ATOM 551 CG MET A 36 2.369 -2.027 10.926 1.00 0.00 C ATOM 552 SD MET A 36 0.989 -2.931 11.670 1.00 0.00 S ATOM 553 CE MET A 36 0.937 -2.019 13.232 1.00 0.00 C ATOM 0 H MET A 36 3.080 -0.867 7.674 1.00 0.00 H new ATOM 0 HA MET A 36 4.759 -1.900 9.904 1.00 0.00 H new ATOM 0 HB2 MET A 36 1.990 -2.643 8.887 1.00 0.00 H new ATOM 0 HB3 MET A 36 2.953 -3.783 9.806 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.210 -1.989 11.619 1.00 0.00 H new ATOM 0 HG3 MET A 36 2.076 -0.997 10.724 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.076 -2.345 13.815 1.00 0.00 H new ATOM 0 HE2 MET A 36 1.850 -2.210 13.796 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.854 -0.952 13.028 1.00 0.00 H new ATOM 563 N ASN A 37 6.001 -3.323 8.298 1.00 0.00 N ATOM 564 CA ASN A 37 6.737 -4.206 7.401 1.00 0.00 C ATOM 565 C ASN A 37 6.107 -5.593 7.361 1.00 0.00 C ATOM 566 O ASN A 37 6.195 -6.353 8.326 1.00 0.00 O ATOM 567 CB ASN A 37 8.192 -4.325 7.856 1.00 0.00 C ATOM 568 CG ASN A 37 9.000 -5.083 6.807 1.00 0.00 C ATOM 569 OD1 ASN A 37 8.599 -6.261 6.414 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 10.024 -4.589 6.336 1.00 0.00 N flip ATOM 0 H ASN A 37 6.542 -2.973 9.089 1.00 0.00 H new ATOM 0 HA ASN A 37 6.699 -3.775 6.401 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.617 -3.333 8.009 1.00 0.00 H new ATOM 0 HB3 ASN A 37 8.242 -4.845 8.813 1.00 0.00 H new ATOM 0 HD21 ASN A 37 10.335 -3.668 6.645 1.00 0.00 H new ATOM 0 HD22 ASN A 37 10.562 -5.101 5.636 1.00 0.00 H new ATOM 577 N MET A 38 5.486 -5.923 6.229 1.00 0.00 N ATOM 578 CA MET A 38 4.854 -7.233 6.050 1.00 0.00 C ATOM 579 C MET A 38 5.681 -8.070 5.057 1.00 0.00 C ATOM 580 O MET A 38 5.917 -7.623 3.934 1.00 0.00 O ATOM 581 CB MET A 38 3.428 -7.043 5.511 1.00 0.00 C ATOM 582 CG MET A 38 2.880 -8.379 5.010 1.00 0.00 C ATOM 583 SD MET A 38 1.083 -8.281 4.802 1.00 0.00 S ATOM 584 CE MET A 38 0.593 -8.595 6.513 1.00 0.00 C ATOM 0 H MET A 38 5.406 -5.304 5.423 1.00 0.00 H new ATOM 0 HA MET A 38 4.810 -7.752 7.007 1.00 0.00 H new ATOM 0 HB2 MET A 38 2.783 -6.646 6.295 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.430 -6.314 4.701 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.349 -8.640 4.061 1.00 0.00 H new ATOM 0 HG3 MET A 38 3.129 -9.170 5.717 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.297 -8.011 6.750 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.376 -9.656 6.641 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.404 -8.308 7.182 1.00 0.00 H new ATOM 594 N PRO A 39 6.128 -9.260 5.418 1.00 0.00 N ATOM 595 CA PRO A 39 6.930 -10.107 4.488 1.00 0.00 C ATOM 596 C PRO A 39 6.346 -10.120 3.075 1.00 0.00 C ATOM 597 O PRO A 39 5.129 -10.083 2.897 1.00 0.00 O ATOM 598 CB PRO A 39 6.869 -11.500 5.125 1.00 0.00 C ATOM 599 CG PRO A 39 6.724 -11.242 6.590 1.00 0.00 C ATOM 600 CD PRO A 39 5.930 -9.934 6.720 1.00 0.00 C ATOM 0 HA PRO A 39 7.948 -9.736 4.366 1.00 0.00 H new ATOM 0 HB2 PRO A 39 6.027 -12.075 4.739 1.00 0.00 H new ATOM 0 HB3 PRO A 39 7.771 -12.073 4.911 1.00 0.00 H new ATOM 0 HG2 PRO A 39 6.202 -12.064 7.080 1.00 0.00 H new ATOM 0 HG3 PRO A 39 7.700 -11.154 7.068 1.00 0.00 H new ATOM 0 HD2 PRO A 39 4.875 -10.126 6.913 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.299 -9.324 7.545 1.00 0.00 H new ATOM 608 N GLU A 40 7.221 -10.177 2.078 1.00 0.00 N ATOM 609 CA GLU A 40 6.782 -10.201 0.693 1.00 0.00 C ATOM 610 C GLU A 40 6.207 -11.569 0.346 1.00 0.00 C ATOM 611 O GLU A 40 6.869 -12.387 -0.293 1.00 0.00 O ATOM 612 CB GLU A 40 7.962 -9.892 -0.229 1.00 0.00 C ATOM 613 CG GLU A 40 7.455 -9.711 -1.659 1.00 0.00 C ATOM 614 CD GLU A 40 8.629 -9.465 -2.601 1.00 0.00 C ATOM 615 OE1 GLU A 40 9.289 -10.428 -2.957 1.00 0.00 O ATOM 616 OE2 GLU A 40 8.851 -8.318 -2.952 1.00 0.00 O ATOM 0 H GLU A 40 8.233 -10.207 2.204 1.00 0.00 H new ATOM 0 HA GLU A 40 6.008 -9.446 0.557 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.472 -8.988 0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 40 8.690 -10.702 -0.189 1.00 0.00 H new ATOM 0 HG2 GLU A 40 6.905 -10.598 -1.974 1.00 0.00 H new ATOM 0 HG3 GLU A 40 6.760 -8.872 -1.704 1.00 0.00 H new ATOM 623 N GLY A 41 4.974 -11.815 0.775 1.00 0.00 N ATOM 624 CA GLY A 41 4.330 -13.092 0.503 1.00 0.00 C ATOM 625 C GLY A 41 3.103 -13.296 1.386 1.00 0.00 C ATOM 626 O GLY A 41 2.244 -14.122 1.078 1.00 0.00 O ATOM 0 H GLY A 41 4.407 -11.155 1.306 1.00 0.00 H new ATOM 0 HA2 GLY A 41 4.037 -13.137 -0.546 1.00 0.00 H new ATOM 0 HA3 GLY A 41 5.040 -13.902 0.671 1.00 0.00 H new ATOM 630 N LYS A 42 3.020 -12.548 2.483 1.00 0.00 N ATOM 631 CA LYS A 42 1.880 -12.681 3.384 1.00 0.00 C ATOM 632 C LYS A 42 0.585 -12.456 2.603 1.00 0.00 C ATOM 633 O LYS A 42 0.445 -11.465 1.885 1.00 0.00 O ATOM 634 CB LYS A 42 1.991 -11.668 4.556 1.00 0.00 C ATOM 635 CG LYS A 42 1.886 -12.379 5.920 1.00 0.00 C ATOM 636 CD LYS A 42 3.234 -13.004 6.287 1.00 0.00 C ATOM 637 CE LYS A 42 3.035 -14.075 7.363 1.00 0.00 C ATOM 638 NZ LYS A 42 2.111 -15.128 6.851 1.00 0.00 N ATOM 0 H LYS A 42 3.714 -11.856 2.766 1.00 0.00 H new ATOM 0 HA LYS A 42 1.874 -13.686 3.806 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.941 -11.137 4.492 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.202 -10.921 4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.584 -11.667 6.688 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.117 -13.150 5.880 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.693 -13.445 5.402 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.915 -12.234 6.649 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.994 -14.517 7.633 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.626 -13.625 8.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.280 -16.017 7.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.126 -14.826 6.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.282 -15.276 5.836 1.00 0.00 H new ATOM 652 N VAL A 43 -0.354 -13.380 2.750 1.00 0.00 N ATOM 653 CA VAL A 43 -1.634 -13.275 2.057 1.00 0.00 C ATOM 654 C VAL A 43 -2.601 -12.404 2.849 1.00 0.00 C ATOM 655 O VAL A 43 -2.992 -12.755 3.963 1.00 0.00 O ATOM 656 CB VAL A 43 -2.239 -14.666 1.867 1.00 0.00 C ATOM 657 CG1 VAL A 43 -3.475 -14.567 0.971 1.00 0.00 C ATOM 658 CG2 VAL A 43 -1.207 -15.585 1.210 1.00 0.00 C ATOM 0 H VAL A 43 -0.257 -14.207 3.339 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.462 -12.816 1.083 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.525 -15.073 2.837 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.906 -15.559 0.835 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.211 -13.912 1.437 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.190 -14.160 0.001 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.638 -16.577 1.074 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.922 -15.177 0.240 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.325 -15.656 1.847 1.00 0.00 H new ATOM 668 N MET A 44 -3.000 -11.273 2.265 1.00 0.00 N ATOM 669 CA MET A 44 -3.942 -10.370 2.921 1.00 0.00 C ATOM 670 C MET A 44 -5.324 -10.583 2.314 1.00 0.00 C ATOM 671 O MET A 44 -5.450 -10.760 1.102 1.00 0.00 O ATOM 672 CB MET A 44 -3.515 -8.906 2.732 1.00 0.00 C ATOM 673 CG MET A 44 -2.020 -8.722 3.018 1.00 0.00 C ATOM 674 SD MET A 44 -1.503 -7.068 2.459 1.00 0.00 S ATOM 675 CE MET A 44 -1.545 -7.369 0.674 1.00 0.00 C ATOM 0 H MET A 44 -2.687 -10.963 1.345 1.00 0.00 H new ATOM 0 HA MET A 44 -3.960 -10.584 3.990 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.734 -8.589 1.712 1.00 0.00 H new ATOM 0 HB3 MET A 44 -4.096 -8.266 3.396 1.00 0.00 H new ATOM 0 HG2 MET A 44 -1.825 -8.836 4.084 1.00 0.00 H new ATOM 0 HG3 MET A 44 -1.442 -9.490 2.504 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.868 -6.678 0.172 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.234 -8.394 0.470 1.00 0.00 H new ATOM 0 HE3 MET A 44 -2.559 -7.217 0.303 1.00 0.00 H new ATOM 685 N GLU A 45 -6.359 -10.584 3.153 1.00 0.00 N ATOM 686 CA GLU A 45 -7.732 -10.795 2.675 1.00 0.00 C ATOM 687 C GLU A 45 -8.617 -9.608 3.028 1.00 0.00 C ATOM 688 O GLU A 45 -8.750 -9.249 4.197 1.00 0.00 O ATOM 689 CB GLU A 45 -8.308 -12.061 3.312 1.00 0.00 C ATOM 690 CG GLU A 45 -9.685 -12.354 2.713 1.00 0.00 C ATOM 691 CD GLU A 45 -10.179 -13.716 3.186 1.00 0.00 C ATOM 692 OE1 GLU A 45 -9.349 -14.542 3.526 1.00 0.00 O ATOM 693 OE2 GLU A 45 -11.383 -13.914 3.203 1.00 0.00 O ATOM 0 H GLU A 45 -6.278 -10.443 4.160 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.706 -10.902 1.591 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.638 -12.904 3.140 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.389 -11.933 4.391 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.392 -11.579 3.008 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.629 -12.336 1.625 1.00 0.00 H new ATOM 700 N THR A 46 -9.223 -9.003 2.010 1.00 0.00 N ATOM 701 CA THR A 46 -10.098 -7.858 2.231 1.00 0.00 C ATOM 702 C THR A 46 -11.475 -8.309 2.704 1.00 0.00 C ATOM 703 O THR A 46 -11.841 -9.476 2.554 1.00 0.00 O ATOM 704 CB THR A 46 -10.240 -7.050 0.942 1.00 0.00 C ATOM 705 OG1 THR A 46 -11.047 -7.770 0.021 1.00 0.00 O ATOM 706 CG2 THR A 46 -8.855 -6.811 0.343 1.00 0.00 C ATOM 0 H THR A 46 -9.125 -9.283 1.034 1.00 0.00 H new ATOM 0 HA THR A 46 -9.651 -7.234 3.005 1.00 0.00 H new ATOM 0 HB THR A 46 -10.711 -6.091 1.157 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.273 -7.192 -0.737 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.951 -6.235 -0.577 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.241 -6.259 1.055 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.383 -7.769 0.124 1.00 0.00 H new ATOM 714 N ARG A 47 -12.235 -7.378 3.274 1.00 0.00 N ATOM 715 CA ARG A 47 -13.572 -7.692 3.762 1.00 0.00 C ATOM 716 C ARG A 47 -14.404 -8.337 2.659 1.00 0.00 C ATOM 717 O ARG A 47 -15.180 -9.257 2.910 1.00 0.00 O ATOM 718 CB ARG A 47 -14.264 -6.417 4.248 1.00 0.00 C ATOM 719 CG ARG A 47 -13.419 -5.762 5.342 1.00 0.00 C ATOM 720 CD ARG A 47 -14.073 -4.449 5.775 1.00 0.00 C ATOM 721 NE ARG A 47 -13.238 -3.769 6.758 1.00 0.00 N ATOM 722 CZ ARG A 47 -13.144 -4.216 8.007 1.00 0.00 C ATOM 723 NH1 ARG A 47 -13.803 -5.282 8.371 1.00 0.00 N ATOM 724 NH2 ARG A 47 -12.391 -3.589 8.869 1.00 0.00 N ATOM 0 H ARG A 47 -11.950 -6.408 3.408 1.00 0.00 H new ATOM 0 HA ARG A 47 -13.482 -8.393 4.592 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -14.401 -5.725 3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -15.256 -6.653 4.633 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -13.327 -6.433 6.196 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -12.410 -5.574 4.974 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -14.223 -3.806 4.908 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -15.057 -4.647 6.199 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.717 -2.936 6.483 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -14.391 -5.773 7.697 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -13.730 -5.624 9.329 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -11.875 -2.756 8.585 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -12.319 -3.931 9.827 1.00 0.00 H new ATOM 738 N ASP A 48 -14.232 -7.847 1.435 1.00 0.00 N ATOM 739 CA ASP A 48 -14.968 -8.386 0.299 1.00 0.00 C ATOM 740 C ASP A 48 -14.477 -9.792 -0.029 1.00 0.00 C ATOM 741 O ASP A 48 -15.030 -10.468 -0.897 1.00 0.00 O ATOM 742 CB ASP A 48 -14.787 -7.481 -0.921 1.00 0.00 C ATOM 743 CG ASP A 48 -15.572 -8.037 -2.103 1.00 0.00 C ATOM 744 OD1 ASP A 48 -16.761 -8.262 -1.946 1.00 0.00 O ATOM 745 OD2 ASP A 48 -14.974 -8.230 -3.150 1.00 0.00 O ATOM 0 H ASP A 48 -13.595 -7.084 1.206 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.025 -8.430 0.559 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -15.128 -6.472 -0.689 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -13.730 -7.409 -1.177 1.00 0.00 H new ATOM 750 N GLY A 49 -13.436 -10.224 0.674 1.00 0.00 N ATOM 751 CA GLY A 49 -12.874 -11.553 0.456 1.00 0.00 C ATOM 752 C GLY A 49 -11.934 -11.556 -0.745 1.00 0.00 C ATOM 753 O GLY A 49 -11.802 -12.568 -1.436 1.00 0.00 O ATOM 0 H GLY A 49 -12.966 -9.678 1.396 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.334 -11.874 1.347 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.679 -12.271 0.295 1.00 0.00 H new ATOM 757 N THR A 50 -11.279 -10.423 -0.989 1.00 0.00 N ATOM 758 CA THR A 50 -10.349 -10.311 -2.113 1.00 0.00 C ATOM 759 C THR A 50 -8.945 -10.714 -1.678 1.00 0.00 C ATOM 760 O THR A 50 -8.339 -10.067 -0.823 1.00 0.00 O ATOM 761 CB THR A 50 -10.329 -8.873 -2.637 1.00 0.00 C ATOM 762 OG1 THR A 50 -11.664 -8.421 -2.825 1.00 0.00 O ATOM 763 CG2 THR A 50 -9.579 -8.823 -3.967 1.00 0.00 C ATOM 0 H THR A 50 -11.373 -9.575 -0.429 1.00 0.00 H new ATOM 0 HA THR A 50 -10.682 -10.979 -2.907 1.00 0.00 H new ATOM 0 HB THR A 50 -9.825 -8.230 -1.915 1.00 0.00 H new ATOM 0 HG1 THR A 50 -11.653 -7.500 -3.159 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.566 -7.798 -4.339 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.556 -9.169 -3.821 1.00 0.00 H new ATOM 0 HG23 THR A 50 -10.080 -9.465 -4.691 1.00 0.00 H new ATOM 771 N LYS A 51 -8.432 -11.786 -2.273 1.00 0.00 N ATOM 772 CA LYS A 51 -7.097 -12.265 -1.937 1.00 0.00 C ATOM 773 C LYS A 51 -6.033 -11.384 -2.579 1.00 0.00 C ATOM 774 O LYS A 51 -5.936 -11.300 -3.804 1.00 0.00 O ATOM 775 CB LYS A 51 -6.921 -13.708 -2.414 1.00 0.00 C ATOM 776 CG LYS A 51 -5.603 -14.267 -1.865 1.00 0.00 C ATOM 777 CD LYS A 51 -5.455 -15.749 -2.252 1.00 0.00 C ATOM 778 CE LYS A 51 -4.889 -15.870 -3.672 1.00 0.00 C ATOM 779 NZ LYS A 51 -3.573 -15.175 -3.744 1.00 0.00 N ATOM 0 H LYS A 51 -8.916 -12.335 -2.984 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.982 -12.224 -0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.757 -14.319 -2.076 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.919 -13.745 -3.503 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.764 -13.694 -2.260 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.578 -14.162 -0.780 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.796 -16.253 -1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.423 -16.246 -2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -4.773 -16.920 -3.940 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -5.583 -15.433 -4.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.955 -15.671 -4.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.715 -14.195 -4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.129 -15.173 -2.803 1.00 0.00 H new ATOM 793 N ILE A 52 -5.233 -10.733 -1.739 1.00 0.00 N ATOM 794 CA ILE A 52 -4.163 -9.858 -2.215 1.00 0.00 C ATOM 795 C ILE A 52 -2.892 -10.112 -1.405 1.00 0.00 C ATOM 796 O ILE A 52 -2.871 -9.926 -0.189 1.00 0.00 O ATOM 797 CB ILE A 52 -4.588 -8.384 -2.078 1.00 0.00 C ATOM 798 CG1 ILE A 52 -5.435 -8.207 -0.815 1.00 0.00 C ATOM 799 CG2 ILE A 52 -5.427 -7.964 -3.279 1.00 0.00 C ATOM 800 CD1 ILE A 52 -5.517 -6.726 -0.446 1.00 0.00 C ATOM 0 H ILE A 52 -5.305 -10.794 -0.723 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.967 -10.072 -3.266 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.689 -7.770 -2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -6.436 -8.606 -0.979 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -4.998 -8.772 0.008 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -5.721 -6.920 -3.170 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.842 -8.083 -4.191 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.319 -8.588 -3.336 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.121 -6.608 0.454 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.514 -6.341 -0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -5.974 -6.172 -1.266 1.00 0.00 H new ATOM 812 N ILE A 53 -1.841 -10.548 -2.090 1.00 0.00 N ATOM 813 CA ILE A 53 -0.566 -10.839 -1.436 1.00 0.00 C ATOM 814 C ILE A 53 0.288 -9.583 -1.332 1.00 0.00 C ATOM 815 O ILE A 53 0.267 -8.730 -2.220 1.00 0.00 O ATOM 816 CB ILE A 53 0.193 -11.906 -2.229 1.00 0.00 C ATOM 817 CG1 ILE A 53 -0.700 -13.136 -2.409 1.00 0.00 C ATOM 818 CG2 ILE A 53 1.460 -12.303 -1.467 1.00 0.00 C ATOM 819 CD1 ILE A 53 -0.018 -14.128 -3.354 1.00 0.00 C ATOM 0 H ILE A 53 -1.844 -10.708 -3.097 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.773 -11.206 -0.431 1.00 0.00 H new ATOM 0 HB ILE A 53 0.467 -11.508 -3.206 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.887 -13.607 -1.444 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.668 -12.840 -2.813 1.00 0.00 H new ATOM 0 HG21 ILE A 53 2.001 -13.063 -2.031 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.095 -11.427 -1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.187 -12.702 -0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.654 -15.004 -3.482 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.147 -13.654 -4.322 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.939 -14.433 -2.932 1.00 0.00 H new ATOM 831 N MET A 54 1.042 -9.475 -0.244 1.00 0.00 N ATOM 832 CA MET A 54 1.903 -8.317 -0.039 1.00 0.00 C ATOM 833 C MET A 54 3.011 -8.285 -1.087 1.00 0.00 C ATOM 834 O MET A 54 4.130 -8.735 -0.836 1.00 0.00 O ATOM 835 CB MET A 54 2.518 -8.353 1.365 1.00 0.00 C ATOM 836 CG MET A 54 3.174 -7.002 1.666 1.00 0.00 C ATOM 837 SD MET A 54 1.895 -5.757 1.983 1.00 0.00 S ATOM 838 CE MET A 54 2.685 -4.368 1.126 1.00 0.00 C ATOM 0 H MET A 54 1.075 -10.168 0.503 1.00 0.00 H new ATOM 0 HA MET A 54 1.297 -7.417 -0.138 1.00 0.00 H new ATOM 0 HB2 MET A 54 1.748 -8.570 2.106 1.00 0.00 H new ATOM 0 HB3 MET A 54 3.257 -9.152 1.430 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.831 -7.091 2.531 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.795 -6.693 0.825 1.00 0.00 H new ATOM 0 HE1 MET A 54 1.936 -3.613 0.889 1.00 0.00 H new ATOM 0 HE2 MET A 54 3.450 -3.931 1.769 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.145 -4.724 0.204 1.00 0.00 H new ATOM 848 N LYS A 55 2.693 -7.744 -2.257 1.00 0.00 N ATOM 849 CA LYS A 55 3.670 -7.648 -3.335 1.00 0.00 C ATOM 850 C LYS A 55 4.708 -6.582 -3.011 1.00 0.00 C ATOM 851 O LYS A 55 5.875 -6.883 -2.763 1.00 0.00 O ATOM 852 CB LYS A 55 2.965 -7.279 -4.644 1.00 0.00 C ATOM 853 CG LYS A 55 3.918 -7.499 -5.819 1.00 0.00 C ATOM 854 CD LYS A 55 3.325 -6.883 -7.090 1.00 0.00 C ATOM 855 CE LYS A 55 2.053 -7.638 -7.492 1.00 0.00 C ATOM 856 NZ LYS A 55 1.735 -7.346 -8.919 1.00 0.00 N ATOM 0 H LYS A 55 1.772 -7.367 -2.483 1.00 0.00 H new ATOM 0 HA LYS A 55 4.165 -8.613 -3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.069 -7.887 -4.770 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.642 -6.238 -4.614 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.887 -7.048 -5.603 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.089 -8.565 -5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.096 -5.831 -6.922 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.054 -6.925 -7.899 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.193 -8.710 -7.351 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.222 -7.338 -6.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.872 -7.857 -9.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.585 -6.324 -9.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.526 -7.653 -9.521 1.00 0.00 H new ATOM 870 N GLY A 56 4.262 -5.335 -3.027 1.00 0.00 N ATOM 871 CA GLY A 56 5.134 -4.204 -2.745 1.00 0.00 C ATOM 872 C GLY A 56 5.558 -4.167 -1.281 1.00 0.00 C ATOM 873 O GLY A 56 5.192 -3.246 -0.551 1.00 0.00 O ATOM 0 H GLY A 56 3.296 -5.080 -3.233 1.00 0.00 H new ATOM 0 HA2 GLY A 56 6.019 -4.261 -3.378 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.620 -3.277 -2.998 1.00 0.00 H new ATOM 877 N ASN A 57 6.334 -5.154 -0.853 1.00 0.00 N ATOM 878 CA ASN A 57 6.793 -5.184 0.532 1.00 0.00 C ATOM 879 C ASN A 57 7.647 -3.955 0.821 1.00 0.00 C ATOM 880 O ASN A 57 8.039 -3.712 1.963 1.00 0.00 O ATOM 881 CB ASN A 57 7.601 -6.456 0.798 1.00 0.00 C ATOM 882 CG ASN A 57 8.219 -6.401 2.193 1.00 0.00 C ATOM 883 OD1 ASN A 57 7.533 -5.897 3.181 1.00 0.00 O flip ATOM 884 ND2 ASN A 57 9.357 -6.829 2.386 1.00 0.00 N flip ATOM 0 H ASN A 57 6.655 -5.931 -1.431 1.00 0.00 H new ATOM 0 HA ASN A 57 5.924 -5.179 1.190 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.956 -7.331 0.711 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.385 -6.562 0.048 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.892 -7.223 1.612 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.765 -6.790 3.320 1.00 0.00 H new ATOM 891 N GLU A 58 7.924 -3.179 -0.222 1.00 0.00 N ATOM 892 CA GLU A 58 8.725 -1.969 -0.075 1.00 0.00 C ATOM 893 C GLU A 58 7.865 -0.833 0.464 1.00 0.00 C ATOM 894 O GLU A 58 7.485 0.077 -0.272 1.00 0.00 O ATOM 895 CB GLU A 58 9.320 -1.569 -1.427 1.00 0.00 C ATOM 896 CG GLU A 58 10.101 -2.747 -2.010 1.00 0.00 C ATOM 897 CD GLU A 58 10.542 -2.427 -3.435 1.00 0.00 C ATOM 898 OE1 GLU A 58 11.536 -1.736 -3.585 1.00 0.00 O ATOM 899 OE2 GLU A 58 9.879 -2.878 -4.354 1.00 0.00 O ATOM 0 H GLU A 58 7.607 -3.365 -1.174 1.00 0.00 H new ATOM 0 HA GLU A 58 9.534 -2.167 0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.526 -1.271 -2.112 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.977 -0.708 -1.306 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.972 -2.959 -1.390 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.481 -3.643 -2.005 1.00 0.00 H new ATOM 906 N ILE A 59 7.559 -0.897 1.754 1.00 0.00 N ATOM 907 CA ILE A 59 6.736 0.125 2.389 1.00 0.00 C ATOM 908 C ILE A 59 7.509 1.432 2.532 1.00 0.00 C ATOM 909 O ILE A 59 6.929 2.476 2.834 1.00 0.00 O ATOM 910 CB ILE A 59 6.286 -0.363 3.766 1.00 0.00 C ATOM 911 CG1 ILE A 59 7.509 -0.825 4.566 1.00 0.00 C ATOM 912 CG2 ILE A 59 5.315 -1.534 3.599 1.00 0.00 C ATOM 913 CD1 ILE A 59 7.112 -1.063 6.027 1.00 0.00 C ATOM 0 H ILE A 59 7.867 -1.642 2.379 1.00 0.00 H new ATOM 0 HA ILE A 59 5.864 0.308 1.762 1.00 0.00 H new ATOM 0 HB ILE A 59 5.789 0.449 4.296 1.00 0.00 H new ATOM 0 HG12 ILE A 59 7.912 -1.741 4.135 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.296 -0.073 4.511 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.993 -1.883 4.580 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.446 -1.208 3.027 1.00 0.00 H new ATOM 0 HG23 ILE A 59 5.813 -2.347 3.070 1.00 0.00 H new ATOM 0 HD11 ILE A 59 7.984 -1.391 6.592 1.00 0.00 H new ATOM 0 HD12 ILE A 59 6.729 -0.137 6.456 1.00 0.00 H new ATOM 0 HD13 ILE A 59 6.339 -1.831 6.074 1.00 0.00 H new ATOM 925 N PHE A 60 8.817 1.368 2.315 1.00 0.00 N ATOM 926 CA PHE A 60 9.658 2.556 2.425 1.00 0.00 C ATOM 927 C PHE A 60 9.089 3.697 1.586 1.00 0.00 C ATOM 928 O PHE A 60 9.276 4.870 1.911 1.00 0.00 O ATOM 929 CB PHE A 60 11.078 2.236 1.962 1.00 0.00 C ATOM 930 CG PHE A 60 11.656 1.141 2.826 1.00 0.00 C ATOM 931 CD1 PHE A 60 11.462 -0.203 2.478 1.00 0.00 C ATOM 932 CD2 PHE A 60 12.385 1.468 3.976 1.00 0.00 C ATOM 933 CE1 PHE A 60 11.998 -1.217 3.280 1.00 0.00 C ATOM 934 CE2 PHE A 60 12.921 0.453 4.778 1.00 0.00 C ATOM 935 CZ PHE A 60 12.728 -0.890 4.430 1.00 0.00 C ATOM 0 H PHE A 60 9.316 0.515 2.064 1.00 0.00 H new ATOM 0 HA PHE A 60 9.680 2.866 3.470 1.00 0.00 H new ATOM 0 HB2 PHE A 60 11.069 1.923 0.918 1.00 0.00 H new ATOM 0 HB3 PHE A 60 11.701 3.128 2.022 1.00 0.00 H new ATOM 0 HD1 PHE A 60 10.899 -0.456 1.592 1.00 0.00 H new ATOM 0 HD2 PHE A 60 12.534 2.503 4.244 1.00 0.00 H new ATOM 0 HE1 PHE A 60 11.849 -2.253 3.012 1.00 0.00 H new ATOM 0 HE2 PHE A 60 13.483 0.706 5.665 1.00 0.00 H new ATOM 0 HZ PHE A 60 13.142 -1.673 5.048 1.00 0.00 H new ATOM 945 N ARG A 61 8.394 3.349 0.507 1.00 0.00 N ATOM 946 CA ARG A 61 7.806 4.359 -0.367 1.00 0.00 C ATOM 947 C ARG A 61 6.790 5.204 0.402 1.00 0.00 C ATOM 948 O ARG A 61 6.839 6.433 0.363 1.00 0.00 O ATOM 949 CB ARG A 61 7.123 3.684 -1.567 1.00 0.00 C ATOM 950 CG ARG A 61 8.166 3.326 -2.632 1.00 0.00 C ATOM 951 CD ARG A 61 9.249 2.440 -2.018 1.00 0.00 C ATOM 952 NE ARG A 61 10.049 1.823 -3.072 1.00 0.00 N ATOM 953 CZ ARG A 61 11.188 1.196 -2.796 1.00 0.00 C ATOM 954 NH1 ARG A 61 11.609 1.122 -1.564 1.00 0.00 N ATOM 955 NH2 ARG A 61 11.885 0.657 -3.758 1.00 0.00 N ATOM 0 H ARG A 61 8.225 2.385 0.219 1.00 0.00 H new ATOM 0 HA ARG A 61 8.601 5.011 -0.729 1.00 0.00 H new ATOM 0 HB2 ARG A 61 6.602 2.784 -1.240 1.00 0.00 H new ATOM 0 HB3 ARG A 61 6.373 4.351 -1.991 1.00 0.00 H new ATOM 0 HG2 ARG A 61 7.688 2.808 -3.463 1.00 0.00 H new ATOM 0 HG3 ARG A 61 8.612 4.234 -3.037 1.00 0.00 H new ATOM 0 HD2 ARG A 61 9.889 3.034 -1.365 1.00 0.00 H new ATOM 0 HD3 ARG A 61 8.791 1.668 -1.399 1.00 0.00 H new ATOM 0 HE ARG A 61 9.728 1.874 -4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 61 11.064 1.545 -0.813 1.00 0.00 H new ATOM 0 HH12 ARG A 61 12.483 0.641 -1.352 1.00 0.00 H new ATOM 0 HH21 ARG A 61 11.556 0.717 -4.722 1.00 0.00 H new ATOM 0 HH22 ARG A 61 12.759 0.176 -3.547 1.00 0.00 H new ATOM 969 N LEU A 62 5.871 4.541 1.098 1.00 0.00 N ATOM 970 CA LEU A 62 4.854 5.253 1.864 1.00 0.00 C ATOM 971 C LEU A 62 5.506 6.304 2.760 1.00 0.00 C ATOM 972 O LEU A 62 5.113 7.470 2.752 1.00 0.00 O ATOM 973 CB LEU A 62 4.060 4.258 2.719 1.00 0.00 C ATOM 974 CG LEU A 62 3.108 5.000 3.670 1.00 0.00 C ATOM 975 CD1 LEU A 62 2.254 6.005 2.888 1.00 0.00 C ATOM 976 CD2 LEU A 62 2.194 3.977 4.351 1.00 0.00 C ATOM 0 H LEU A 62 5.809 3.524 1.147 1.00 0.00 H new ATOM 0 HA LEU A 62 4.177 5.754 1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.490 3.590 2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.746 3.637 3.295 1.00 0.00 H new ATOM 0 HG LEU A 62 3.691 5.540 4.416 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.584 6.524 3.573 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.903 6.730 2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.667 5.477 2.137 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.513 4.492 5.029 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.618 3.443 3.595 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.799 3.267 4.915 1.00 0.00 H new