USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 474 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 61 GLN :FLIP amide:sc= -0.13 F(o=-12,f=-9.7) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -9.61! C(o=-9.7!,f=-14!) USER MOD Set 2.1: A 27 ASN :FLIP amide:sc= -2.93 F(o=-5,f=-2.9) USER MOD Set 2.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 31 LYS NZ :NH3+ 180:sc= 0.617 (180deg=0) USER MOD Set 3.2: A 33 THR OG1 : rot 111:sc= -2.06 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -73:sc= -1.31 USER MOD Single : A 13 MET CE :methyl -157:sc= -1.86 (180deg=-2.62!) USER MOD Single : A 17 ASN : amide:sc= -2.15! X(o=-2.1!,f=-1.8) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -161:sc= -0.0015 (180deg=-0.317) USER MOD Single : A 37 LYS NZ :NH3+ 155:sc= -0.246 (180deg=-0.988) USER MOD Single : A 42 MET CE :methyl -176:sc= -5.57! (180deg=-5.71!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 159:sc= -0.0228 (180deg=-0.217) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -5.575 -6.409 14.543 1.00 0.00 N ATOM 108 CA ALA A 8 -5.672 -5.139 13.829 1.00 0.00 C ATOM 109 C ALA A 8 -4.452 -4.844 12.969 1.00 0.00 C ATOM 110 O ALA A 8 -3.421 -5.509 13.063 1.00 0.00 O ATOM 111 CB ALA A 8 -5.918 -4.011 14.805 1.00 0.00 C ATOM 0 HA ALA A 8 -6.518 -5.223 13.147 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.989 -3.069 14.262 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.849 -4.191 15.342 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.094 -3.959 15.516 1.00 0.00 H new ATOM 117 N THR A 9 -4.614 -3.855 12.096 1.00 0.00 N ATOM 118 CA THR A 9 -3.577 -3.452 11.155 1.00 0.00 C ATOM 119 C THR A 9 -2.958 -2.097 11.513 1.00 0.00 C ATOM 120 O THR A 9 -3.673 -1.136 11.775 1.00 0.00 O ATOM 121 CB THR A 9 -4.205 -3.376 9.768 1.00 0.00 C ATOM 122 OG1 THR A 9 -5.373 -4.176 9.700 1.00 0.00 O ATOM 123 CG2 THR A 9 -3.287 -3.826 8.673 1.00 0.00 C ATOM 0 H THR A 9 -5.472 -3.309 12.022 1.00 0.00 H new ATOM 0 HA THR A 9 -2.773 -4.187 11.189 1.00 0.00 H new ATOM 0 HB THR A 9 -4.436 -2.322 9.617 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.762 -4.112 8.803 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.798 -3.746 7.714 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.397 -3.197 8.663 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.997 -4.863 8.844 1.00 0.00 H new ATOM 131 N THR A 10 -1.624 -2.030 11.521 1.00 0.00 N ATOM 132 CA THR A 10 -0.906 -0.801 11.843 1.00 0.00 C ATOM 133 C THR A 10 -1.188 0.280 10.824 1.00 0.00 C ATOM 134 O THR A 10 -1.500 -0.004 9.669 1.00 0.00 O ATOM 135 CB THR A 10 0.601 -1.068 11.913 1.00 0.00 C ATOM 136 OG1 THR A 10 0.890 -2.419 11.595 1.00 0.00 O ATOM 137 CG2 THR A 10 1.195 -0.781 13.276 1.00 0.00 C ATOM 0 H THR A 10 -1.018 -2.822 11.306 1.00 0.00 H new ATOM 0 HA THR A 10 -1.256 -0.455 12.816 1.00 0.00 H new ATOM 0 HB THR A 10 1.048 -0.389 11.187 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.617 -2.996 12.339 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.265 -0.990 13.258 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.035 0.267 13.530 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.714 -1.413 14.023 1.00 0.00 H new ATOM 145 N ALA A 11 -1.056 1.528 11.262 1.00 0.00 N ATOM 146 CA ALA A 11 -1.270 2.668 10.394 1.00 0.00 C ATOM 147 C ALA A 11 -0.589 2.406 9.069 1.00 0.00 C ATOM 148 O ALA A 11 -1.147 2.646 7.999 1.00 0.00 O ATOM 149 CB ALA A 11 -0.715 3.929 11.038 1.00 0.00 C ATOM 0 H ALA A 11 -0.800 1.771 12.219 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.338 2.813 10.231 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.882 4.779 10.376 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.219 4.104 11.988 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.354 3.809 11.212 1.00 0.00 H new ATOM 155 N PHE A 12 0.636 1.914 9.167 1.00 0.00 N ATOM 156 CA PHE A 12 1.450 1.606 8.001 1.00 0.00 C ATOM 157 C PHE A 12 0.906 0.411 7.240 1.00 0.00 C ATOM 158 O PHE A 12 1.042 0.320 6.023 1.00 0.00 O ATOM 159 CB PHE A 12 2.870 1.293 8.453 1.00 0.00 C ATOM 160 CG PHE A 12 3.900 1.473 7.376 1.00 0.00 C ATOM 161 CD1 PHE A 12 3.944 0.608 6.295 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.830 2.499 7.447 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.893 0.760 5.305 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.784 2.655 6.460 1.00 0.00 C ATOM 165 CZ PHE A 12 5.815 1.783 5.389 1.00 0.00 C ATOM 0 H PHE A 12 1.094 1.717 10.057 1.00 0.00 H new ATOM 0 HA PHE A 12 1.434 2.472 7.339 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.123 1.935 9.296 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.909 0.265 8.812 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.226 -0.196 6.226 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.808 3.183 8.282 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.914 0.080 4.466 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.504 3.457 6.526 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.561 1.902 4.617 1.00 0.00 H new ATOM 175 N MET A 13 0.312 -0.518 7.966 1.00 0.00 N ATOM 176 CA MET A 13 -0.223 -1.707 7.356 1.00 0.00 C ATOM 177 C MET A 13 -1.559 -1.409 6.720 1.00 0.00 C ATOM 178 O MET A 13 -1.720 -1.551 5.510 1.00 0.00 O ATOM 179 CB MET A 13 -0.361 -2.825 8.388 1.00 0.00 C ATOM 180 CG MET A 13 0.971 -3.347 8.903 1.00 0.00 C ATOM 181 SD MET A 13 2.052 -3.928 7.579 1.00 0.00 S ATOM 182 CE MET A 13 0.860 -4.645 6.450 1.00 0.00 C ATOM 0 H MET A 13 0.191 -0.466 8.977 1.00 0.00 H new ATOM 0 HA MET A 13 0.467 -2.040 6.581 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.949 -2.460 9.230 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.918 -3.650 7.945 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.476 -2.556 9.458 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.791 -4.163 9.603 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.356 -5.381 5.817 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.067 -5.131 7.018 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.431 -3.860 5.827 1.00 0.00 H new ATOM 192 N LEU A 14 -2.536 -1.032 7.537 1.00 0.00 N ATOM 193 CA LEU A 14 -3.865 -0.767 7.031 1.00 0.00 C ATOM 194 C LEU A 14 -3.852 0.169 5.831 1.00 0.00 C ATOM 195 O LEU A 14 -4.726 0.082 4.968 1.00 0.00 O ATOM 196 CB LEU A 14 -4.800 -0.315 8.180 1.00 0.00 C ATOM 197 CG LEU A 14 -5.108 1.182 8.420 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.364 1.662 9.639 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.805 2.099 7.251 1.00 0.00 C ATOM 0 H LEU A 14 -2.428 -0.906 8.543 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.281 -1.696 6.642 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.756 -0.816 8.029 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.378 -0.706 9.106 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.187 1.236 8.561 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.582 2.717 9.807 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.678 1.084 10.508 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.293 1.533 9.486 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.055 3.125 7.519 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.745 2.036 7.005 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.397 1.795 6.387 1.00 0.00 H new ATOM 211 N TRP A 15 -2.857 1.045 5.754 1.00 0.00 N ATOM 212 CA TRP A 15 -2.761 1.954 4.624 1.00 0.00 C ATOM 213 C TRP A 15 -1.990 1.282 3.517 1.00 0.00 C ATOM 214 O TRP A 15 -2.381 1.332 2.353 1.00 0.00 O ATOM 215 CB TRP A 15 -2.079 3.273 4.993 1.00 0.00 C ATOM 216 CG TRP A 15 -1.253 3.822 3.864 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.635 4.745 2.933 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.090 3.455 3.537 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.608 4.971 2.046 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.463 4.189 2.396 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.018 2.575 4.099 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.726 4.057 1.814 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.261 2.459 3.511 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.593 3.192 2.391 1.00 0.00 C ATOM 0 H TRP A 15 -2.117 1.143 6.450 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.774 2.192 4.301 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.836 4.004 5.276 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.443 3.119 5.865 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.601 5.227 2.898 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.638 5.616 1.256 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.768 1.997 4.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.001 4.624 0.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 2.987 1.782 3.936 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.576 3.072 1.960 1.00 0.00 H new ATOM 235 N LEU A 16 -0.909 0.615 3.894 1.00 0.00 N ATOM 236 CA LEU A 16 -0.121 -0.097 2.919 1.00 0.00 C ATOM 237 C LEU A 16 -0.933 -1.236 2.366 1.00 0.00 C ATOM 238 O LEU A 16 -0.561 -1.832 1.389 1.00 0.00 O ATOM 239 CB LEU A 16 1.165 -0.669 3.497 1.00 0.00 C ATOM 240 CG LEU A 16 1.962 -1.494 2.484 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.536 -0.584 1.421 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.063 -2.283 3.175 1.00 0.00 C ATOM 0 H LEU A 16 -0.568 0.556 4.853 1.00 0.00 H new ATOM 0 HA LEU A 16 0.150 0.621 2.145 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.788 0.148 3.862 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.924 -1.294 4.357 1.00 0.00 H new ATOM 0 HG LEU A 16 1.291 -2.210 2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.102 -1.176 0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.725 -0.068 0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.195 0.149 1.887 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.616 -2.861 2.435 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.742 -1.595 3.679 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.622 -2.959 3.908 1.00 0.00 H new ATOM 254 N ASN A 17 -2.037 -1.536 3.006 1.00 0.00 N ATOM 255 CA ASN A 17 -2.900 -2.609 2.584 1.00 0.00 C ATOM 256 C ASN A 17 -3.697 -2.184 1.354 1.00 0.00 C ATOM 257 O ASN A 17 -3.633 -2.795 0.258 1.00 0.00 O ATOM 258 CB ASN A 17 -3.854 -2.906 3.757 1.00 0.00 C ATOM 259 CG ASN A 17 -3.836 -4.352 4.194 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.643 -5.261 3.387 1.00 0.00 O ATOM 261 ND2 ASN A 17 -4.041 -4.567 5.489 1.00 0.00 N ATOM 0 H ASN A 17 -2.362 -1.041 3.836 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.322 -3.495 2.319 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.584 -2.275 4.604 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.869 -2.634 3.468 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.043 -5.520 5.854 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.196 -3.780 6.118 1.00 0.00 H new ATOM 268 N ASP A 18 -4.350 -1.049 1.533 1.00 0.00 N ATOM 269 CA ASP A 18 -5.126 -0.439 0.487 1.00 0.00 C ATOM 270 C ASP A 18 -4.217 0.152 -0.561 1.00 0.00 C ATOM 271 O ASP A 18 -4.607 0.302 -1.719 1.00 0.00 O ATOM 272 CB ASP A 18 -6.048 0.640 1.058 1.00 0.00 C ATOM 273 CG ASP A 18 -7.455 0.553 0.500 1.00 0.00 C ATOM 274 OD1 ASP A 18 -8.147 -0.446 0.788 1.00 0.00 O ATOM 275 OD2 ASP A 18 -7.865 1.484 -0.225 1.00 0.00 O ATOM 0 H ASP A 18 -4.352 -0.530 2.411 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.743 -1.209 0.023 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.084 0.546 2.143 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.633 1.623 0.837 1.00 0.00 H new ATOM 280 N THR A 19 -2.997 0.486 -0.163 1.00 0.00 N ATOM 281 CA THR A 19 -2.036 1.053 -1.070 1.00 0.00 C ATOM 282 C THR A 19 -1.022 0.012 -1.496 1.00 0.00 C ATOM 283 O THR A 19 -0.411 0.156 -2.538 1.00 0.00 O ATOM 284 CB THR A 19 -1.350 2.228 -0.393 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.712 3.451 -1.006 1.00 0.00 O ATOM 286 CG2 THR A 19 0.161 2.148 -0.377 1.00 0.00 C ATOM 0 H THR A 19 -2.657 0.369 0.792 1.00 0.00 H new ATOM 0 HA THR A 19 -2.547 1.401 -1.968 1.00 0.00 H new ATOM 0 HB THR A 19 -1.697 2.183 0.639 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.259 4.192 -0.551 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.567 3.026 0.125 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.472 1.250 0.156 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.534 2.110 -1.400 1.00 0.00 H new ATOM 294 N ARG A 20 -0.852 -1.050 -0.701 1.00 0.00 N ATOM 295 CA ARG A 20 0.092 -2.104 -1.065 1.00 0.00 C ATOM 296 C ARG A 20 -0.255 -2.542 -2.445 1.00 0.00 C ATOM 297 O ARG A 20 0.606 -2.832 -3.276 1.00 0.00 O ATOM 298 CB ARG A 20 0.023 -3.311 -0.113 1.00 0.00 C ATOM 299 CG ARG A 20 0.056 -4.654 -0.816 1.00 0.00 C ATOM 300 CD ARG A 20 0.487 -5.769 0.124 1.00 0.00 C ATOM 301 NE ARG A 20 -0.590 -6.171 1.026 1.00 0.00 N ATOM 302 CZ ARG A 20 -0.611 -7.327 1.685 1.00 0.00 C ATOM 303 NH1 ARG A 20 0.382 -8.196 1.548 1.00 0.00 N ATOM 304 NH2 ARG A 20 -1.629 -7.614 2.485 1.00 0.00 N ATOM 0 H ARG A 20 -1.345 -1.199 0.179 1.00 0.00 H new ATOM 0 HA ARG A 20 1.107 -1.712 -1.000 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.858 -3.258 0.586 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.891 -3.244 0.477 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.932 -4.879 -1.219 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.742 -4.605 -1.662 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.811 -6.630 -0.460 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.345 -5.439 0.709 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.371 -5.528 1.158 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.168 -7.980 0.935 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.360 -9.080 2.056 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.395 -6.949 2.595 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.646 -8.500 2.991 1.00 0.00 H new ATOM 318 N GLU A 21 -1.543 -2.535 -2.685 1.00 0.00 N ATOM 319 CA GLU A 21 -2.029 -2.887 -4.005 1.00 0.00 C ATOM 320 C GLU A 21 -1.594 -1.809 -4.997 1.00 0.00 C ATOM 321 O GLU A 21 -1.240 -2.086 -6.147 1.00 0.00 O ATOM 322 CB GLU A 21 -3.549 -3.025 -3.999 1.00 0.00 C ATOM 323 CG GLU A 21 -4.021 -4.342 -4.573 1.00 0.00 C ATOM 324 CD GLU A 21 -5.531 -4.473 -4.579 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.186 -3.762 -5.371 1.00 0.00 O ATOM 326 OE2 GLU A 21 -6.060 -5.285 -3.791 1.00 0.00 O ATOM 0 H GLU A 21 -2.263 -2.296 -2.004 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.608 -3.848 -4.302 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.914 -2.928 -2.976 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.986 -2.207 -4.572 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.648 -4.443 -5.592 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.592 -5.160 -3.994 1.00 0.00 H new ATOM 333 N SER A 22 -1.655 -0.573 -4.524 1.00 0.00 N ATOM 334 CA SER A 22 -1.314 0.588 -5.337 1.00 0.00 C ATOM 335 C SER A 22 0.182 0.671 -5.615 1.00 0.00 C ATOM 336 O SER A 22 0.617 1.349 -6.542 1.00 0.00 O ATOM 337 CB SER A 22 -1.786 1.871 -4.651 1.00 0.00 C ATOM 338 OG SER A 22 -3.197 1.990 -4.707 1.00 0.00 O ATOM 0 H SER A 22 -1.940 -0.346 -3.571 1.00 0.00 H new ATOM 0 HA SER A 22 -1.824 0.475 -6.294 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.459 1.873 -3.611 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.326 2.734 -5.131 1.00 0.00 H new ATOM 0 HG SER A 22 -3.474 2.817 -4.260 1.00 0.00 H new ATOM 344 N ILE A 23 0.956 -0.004 -4.786 1.00 0.00 N ATOM 345 CA ILE A 23 2.401 0.005 -4.907 1.00 0.00 C ATOM 346 C ILE A 23 2.882 -0.985 -5.942 1.00 0.00 C ATOM 347 O ILE A 23 3.769 -0.678 -6.739 1.00 0.00 O ATOM 348 CB ILE A 23 3.066 -0.315 -3.567 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.297 0.370 -2.436 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.526 0.108 -3.602 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.143 0.820 -1.264 1.00 0.00 C ATOM 0 H ILE A 23 0.603 -0.570 -4.015 1.00 0.00 H new ATOM 0 HA ILE A 23 2.682 1.010 -5.224 1.00 0.00 H new ATOM 0 HB ILE A 23 3.040 -1.389 -3.384 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.778 1.238 -2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.533 -0.316 -2.070 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.995 -0.122 -2.645 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.042 -0.430 -4.397 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.590 1.180 -3.789 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.507 1.293 -0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.642 -0.043 -0.823 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.891 1.534 -1.608 1.00 0.00 H new ATOM 363 N LYS A 24 2.305 -2.178 -5.935 1.00 0.00 N ATOM 364 CA LYS A 24 2.710 -3.183 -6.892 1.00 0.00 C ATOM 365 C LYS A 24 2.313 -2.754 -8.300 1.00 0.00 C ATOM 366 O LYS A 24 2.989 -3.087 -9.271 1.00 0.00 O ATOM 367 CB LYS A 24 2.130 -4.551 -6.548 1.00 0.00 C ATOM 368 CG LYS A 24 3.167 -5.663 -6.580 1.00 0.00 C ATOM 369 CD LYS A 24 3.784 -5.894 -5.208 1.00 0.00 C ATOM 370 CE LYS A 24 3.367 -7.240 -4.633 1.00 0.00 C ATOM 371 NZ LYS A 24 2.018 -7.184 -4.003 1.00 0.00 N ATOM 0 H LYS A 24 1.570 -2.465 -5.289 1.00 0.00 H new ATOM 0 HA LYS A 24 3.795 -3.277 -6.850 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.681 -4.510 -5.556 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.331 -4.787 -7.250 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.702 -6.585 -6.930 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.951 -5.410 -7.294 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.870 -5.849 -5.283 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.478 -5.097 -4.531 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.366 -7.988 -5.426 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.100 -7.561 -3.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.902 -7.991 -3.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.921 -6.297 -3.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.288 -7.225 -4.742 1.00 0.00 H new ATOM 385 N ARG A 25 1.234 -1.978 -8.404 1.00 0.00 N ATOM 386 CA ARG A 25 0.798 -1.472 -9.704 1.00 0.00 C ATOM 387 C ARG A 25 1.818 -0.449 -10.194 1.00 0.00 C ATOM 388 O ARG A 25 2.195 -0.420 -11.365 1.00 0.00 O ATOM 389 CB ARG A 25 -0.584 -0.822 -9.597 1.00 0.00 C ATOM 390 CG ARG A 25 -1.711 -1.698 -10.118 1.00 0.00 C ATOM 391 CD ARG A 25 -2.574 -2.221 -8.983 1.00 0.00 C ATOM 392 NE ARG A 25 -3.558 -1.235 -8.543 1.00 0.00 N ATOM 393 CZ ARG A 25 -4.662 -1.539 -7.863 1.00 0.00 C ATOM 394 NH1 ARG A 25 -4.924 -2.799 -7.539 1.00 0.00 N ATOM 395 NH2 ARG A 25 -5.504 -0.580 -7.503 1.00 0.00 N ATOM 0 H ARG A 25 0.654 -1.690 -7.616 1.00 0.00 H new ATOM 0 HA ARG A 25 0.727 -2.300 -10.409 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.780 -0.575 -8.554 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.579 0.116 -10.151 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.327 -1.127 -10.812 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.294 -2.536 -10.677 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.088 -3.126 -9.306 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.938 -2.498 -8.142 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.389 -0.255 -8.770 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.278 -3.540 -7.811 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.771 -3.026 -7.018 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.306 0.390 -7.747 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.350 -0.813 -6.982 1.00 0.00 H new ATOM 409 N GLU A 26 2.264 0.373 -9.252 1.00 0.00 N ATOM 410 CA GLU A 26 3.257 1.401 -9.518 1.00 0.00 C ATOM 411 C GLU A 26 4.592 0.748 -9.851 1.00 0.00 C ATOM 412 O GLU A 26 5.496 1.388 -10.387 1.00 0.00 O ATOM 413 CB GLU A 26 3.401 2.330 -8.313 1.00 0.00 C ATOM 414 CG GLU A 26 2.119 3.067 -7.965 1.00 0.00 C ATOM 415 CD GLU A 26 2.139 4.517 -8.409 1.00 0.00 C ATOM 416 OE1 GLU A 26 2.594 5.372 -7.621 1.00 0.00 O ATOM 417 OE2 GLU A 26 1.700 4.796 -9.545 1.00 0.00 O ATOM 0 H GLU A 26 1.946 0.344 -8.283 1.00 0.00 H new ATOM 0 HA GLU A 26 2.931 1.998 -10.370 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.722 1.747 -7.450 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.187 3.058 -8.516 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.275 2.560 -8.432 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.961 3.023 -6.887 1.00 0.00 H new ATOM 424 N ASN A 27 4.692 -0.544 -9.545 1.00 0.00 N ATOM 425 CA ASN A 27 5.889 -1.308 -9.824 1.00 0.00 C ATOM 426 C ASN A 27 5.546 -2.790 -9.941 1.00 0.00 C ATOM 427 O ASN A 27 5.755 -3.563 -9.006 1.00 0.00 O ATOM 428 CB ASN A 27 6.939 -1.080 -8.737 1.00 0.00 C ATOM 429 CG ASN A 27 7.288 0.386 -8.571 1.00 0.00 C ATOM 430 OD1 ASN A 27 6.499 1.095 -7.771 1.00 0.00 O flip ATOM 431 ND2 ASN A 27 8.256 0.876 -9.152 1.00 0.00 N flip ATOM 0 H ASN A 27 3.947 -1.080 -9.100 1.00 0.00 H new ATOM 0 HA ASN A 27 6.307 -0.971 -10.772 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.569 -1.472 -7.790 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.841 -1.640 -8.983 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.835 0.294 -9.757 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.479 1.864 -9.028 1.00 0.00 H new ATOM 438 N PRO A 28 4.993 -3.203 -11.098 1.00 0.00 N ATOM 439 CA PRO A 28 4.594 -4.597 -11.342 1.00 0.00 C ATOM 440 C PRO A 28 5.783 -5.544 -11.475 1.00 0.00 C ATOM 441 O PRO A 28 5.880 -6.302 -12.440 1.00 0.00 O ATOM 442 CB PRO A 28 3.822 -4.520 -12.661 1.00 0.00 C ATOM 443 CG PRO A 28 4.363 -3.314 -13.347 1.00 0.00 C ATOM 444 CD PRO A 28 4.697 -2.337 -12.255 1.00 0.00 C ATOM 0 HA PRO A 28 4.014 -4.998 -10.511 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.973 -5.418 -13.261 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.750 -4.429 -12.487 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.247 -3.562 -13.934 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.630 -2.895 -14.036 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.552 -1.715 -12.520 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.865 -1.664 -12.050 1.00 0.00 H new ATOM 452 N GLY A 29 6.679 -5.498 -10.500 1.00 0.00 N ATOM 453 CA GLY A 29 7.845 -6.358 -10.524 1.00 0.00 C ATOM 454 C GLY A 29 8.664 -6.273 -9.248 1.00 0.00 C ATOM 455 O GLY A 29 9.796 -6.756 -9.203 1.00 0.00 O ATOM 0 H GLY A 29 6.619 -4.879 -9.691 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.527 -7.389 -10.679 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.473 -6.087 -11.373 1.00 0.00 H new ATOM 459 N ILE A 30 8.102 -5.655 -8.209 1.00 0.00 N ATOM 460 CA ILE A 30 8.800 -5.517 -6.951 1.00 0.00 C ATOM 461 C ILE A 30 8.665 -6.773 -6.107 1.00 0.00 C ATOM 462 O ILE A 30 8.589 -7.886 -6.626 1.00 0.00 O ATOM 463 CB ILE A 30 8.302 -4.285 -6.158 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.903 -4.513 -5.559 1.00 0.00 C ATOM 465 CG2 ILE A 30 8.298 -3.073 -7.057 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.295 -3.267 -4.942 1.00 0.00 C ATOM 0 H ILE A 30 7.168 -5.246 -8.223 1.00 0.00 H new ATOM 0 HA ILE A 30 9.854 -5.368 -7.184 1.00 0.00 H new ATOM 0 HB ILE A 30 8.986 -4.121 -5.325 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.239 -4.883 -6.340 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.965 -5.291 -4.799 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.947 -2.206 -6.497 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.309 -2.886 -7.420 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.635 -3.250 -7.904 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.310 -3.504 -4.540 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.938 -2.908 -4.138 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.200 -2.493 -5.704 1.00 0.00 H new ATOM 478 N LYS A 31 8.654 -6.579 -4.806 1.00 0.00 N ATOM 479 CA LYS A 31 8.550 -7.646 -3.863 1.00 0.00 C ATOM 480 C LYS A 31 7.803 -7.173 -2.639 1.00 0.00 C ATOM 481 O LYS A 31 7.870 -6.009 -2.253 1.00 0.00 O ATOM 482 CB LYS A 31 9.950 -8.127 -3.498 1.00 0.00 C ATOM 483 CG LYS A 31 10.720 -7.165 -2.605 1.00 0.00 C ATOM 484 CD LYS A 31 12.120 -7.678 -2.305 1.00 0.00 C ATOM 485 CE LYS A 31 12.090 -9.058 -1.664 1.00 0.00 C ATOM 486 NZ LYS A 31 12.925 -9.116 -0.432 1.00 0.00 N ATOM 0 H LYS A 31 8.719 -5.656 -4.377 1.00 0.00 H new ATOM 0 HA LYS A 31 7.996 -8.478 -4.298 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.873 -9.091 -2.995 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.518 -8.290 -4.414 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.785 -6.191 -3.090 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.177 -7.021 -1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.698 -7.718 -3.228 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.629 -6.979 -1.641 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.061 -9.322 -1.418 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.447 -9.799 -2.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.878 -10.072 -0.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.912 -8.889 -0.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.569 -8.427 0.261 1.00 0.00 H new ATOM 500 N VAL A 32 7.106 -8.103 -2.045 1.00 0.00 N ATOM 501 CA VAL A 32 6.325 -7.880 -0.842 1.00 0.00 C ATOM 502 C VAL A 32 6.971 -6.858 0.099 1.00 0.00 C ATOM 503 O VAL A 32 6.283 -6.103 0.788 1.00 0.00 O ATOM 504 CB VAL A 32 6.176 -9.225 -0.103 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.013 -10.303 -0.778 1.00 0.00 C ATOM 506 CG2 VAL A 32 6.571 -9.104 1.354 1.00 0.00 C ATOM 0 H VAL A 32 7.059 -9.063 -2.386 1.00 0.00 H new ATOM 0 HA VAL A 32 5.357 -7.477 -1.139 1.00 0.00 H new ATOM 0 HB VAL A 32 5.124 -9.508 -0.149 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.895 -11.245 -0.242 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.682 -10.428 -1.809 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.063 -10.009 -0.767 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.454 -10.070 1.844 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.611 -8.786 1.424 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.933 -8.369 1.844 1.00 0.00 H new ATOM 516 N THR A 33 8.293 -6.879 0.147 1.00 0.00 N ATOM 517 CA THR A 33 9.055 -5.993 1.036 1.00 0.00 C ATOM 518 C THR A 33 9.331 -4.623 0.415 1.00 0.00 C ATOM 519 O THR A 33 9.545 -3.641 1.134 1.00 0.00 O ATOM 520 CB THR A 33 10.375 -6.654 1.440 1.00 0.00 C ATOM 521 OG1 THR A 33 11.050 -7.174 0.308 1.00 0.00 O ATOM 522 CG2 THR A 33 10.199 -7.784 2.431 1.00 0.00 C ATOM 0 H THR A 33 8.870 -7.500 -0.419 1.00 0.00 H new ATOM 0 HA THR A 33 8.437 -5.828 1.918 1.00 0.00 H new ATOM 0 HB THR A 33 10.957 -5.863 1.913 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.858 -6.647 0.138 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.173 -8.209 2.675 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.732 -7.402 3.339 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.566 -8.556 1.994 1.00 0.00 H new ATOM 530 N GLU A 34 9.283 -4.533 -0.906 1.00 0.00 N ATOM 531 CA GLU A 34 9.495 -3.259 -1.573 1.00 0.00 C ATOM 532 C GLU A 34 8.268 -2.389 -1.367 1.00 0.00 C ATOM 533 O GLU A 34 8.365 -1.176 -1.225 1.00 0.00 O ATOM 534 CB GLU A 34 9.761 -3.468 -3.067 1.00 0.00 C ATOM 535 CG GLU A 34 9.475 -2.244 -3.930 1.00 0.00 C ATOM 536 CD GLU A 34 10.606 -1.928 -4.890 1.00 0.00 C ATOM 537 OE1 GLU A 34 11.335 -2.866 -5.276 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.762 -0.744 -5.254 1.00 0.00 O ATOM 0 H GLU A 34 9.101 -5.318 -1.531 1.00 0.00 H new ATOM 0 HA GLU A 34 10.369 -2.766 -1.147 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.803 -3.758 -3.202 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.150 -4.299 -3.421 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.559 -2.410 -4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.300 -1.383 -3.285 1.00 0.00 H new ATOM 545 N ILE A 35 7.111 -3.033 -1.352 1.00 0.00 N ATOM 546 CA ILE A 35 5.856 -2.345 -1.159 1.00 0.00 C ATOM 547 C ILE A 35 5.869 -1.644 0.180 1.00 0.00 C ATOM 548 O ILE A 35 5.442 -0.496 0.314 1.00 0.00 O ATOM 549 CB ILE A 35 4.676 -3.338 -1.185 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.724 -4.205 -2.440 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.353 -2.601 -1.101 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.218 -5.611 -2.212 1.00 0.00 C ATOM 0 H ILE A 35 7.022 -4.042 -1.473 1.00 0.00 H new ATOM 0 HA ILE A 35 5.732 -1.624 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 35 4.764 -3.989 -0.315 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.129 -3.734 -3.222 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.750 -4.250 -2.804 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.534 -3.320 -1.121 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.313 -2.031 -0.173 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.260 -1.922 -1.949 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.279 -6.175 -3.143 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.828 -6.099 -1.452 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.181 -5.575 -1.877 1.00 0.00 H new ATOM 564 N ALA A 36 6.361 -2.365 1.174 1.00 0.00 N ATOM 565 CA ALA A 36 6.426 -1.855 2.522 1.00 0.00 C ATOM 566 C ALA A 36 7.422 -0.709 2.671 1.00 0.00 C ATOM 567 O ALA A 36 7.281 0.120 3.569 1.00 0.00 O ATOM 568 CB ALA A 36 6.760 -2.975 3.494 1.00 0.00 C ATOM 0 H ALA A 36 6.723 -3.313 1.065 1.00 0.00 H new ATOM 0 HA ALA A 36 5.441 -1.451 2.757 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.806 -2.576 4.507 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.989 -3.744 3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.725 -3.409 3.231 1.00 0.00 H new ATOM 574 N LYS A 37 8.440 -0.665 1.816 1.00 0.00 N ATOM 575 CA LYS A 37 9.449 0.386 1.909 1.00 0.00 C ATOM 576 C LYS A 37 9.101 1.589 1.038 1.00 0.00 C ATOM 577 O LYS A 37 9.063 2.732 1.516 1.00 0.00 O ATOM 578 CB LYS A 37 10.818 -0.163 1.507 1.00 0.00 C ATOM 579 CG LYS A 37 11.294 -1.313 2.381 1.00 0.00 C ATOM 580 CD LYS A 37 12.031 -0.809 3.611 1.00 0.00 C ATOM 581 CE LYS A 37 11.123 -0.775 4.829 1.00 0.00 C ATOM 582 NZ LYS A 37 10.549 -2.115 5.132 1.00 0.00 N ATOM 0 H LYS A 37 8.588 -1.335 1.061 1.00 0.00 H new ATOM 0 HA LYS A 37 9.476 0.721 2.946 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.775 -0.499 0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.550 0.643 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.439 -1.915 2.689 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.951 -1.963 1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.888 -1.452 3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.421 0.190 3.419 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.686 -0.418 5.691 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.315 -0.064 4.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.305 -2.168 6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.693 -2.263 4.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.248 -2.851 4.906 1.00 0.00 H new ATOM 596 N LYS A 38 8.835 1.337 -0.243 1.00 0.00 N ATOM 597 CA LYS A 38 8.493 2.404 -1.165 1.00 0.00 C ATOM 598 C LYS A 38 7.140 3.016 -0.824 1.00 0.00 C ATOM 599 O LYS A 38 6.774 4.064 -1.357 1.00 0.00 O ATOM 600 CB LYS A 38 8.506 1.880 -2.605 1.00 0.00 C ATOM 601 CG LYS A 38 7.132 1.537 -3.164 1.00 0.00 C ATOM 602 CD LYS A 38 6.452 2.762 -3.759 1.00 0.00 C ATOM 603 CE LYS A 38 6.292 2.637 -5.266 1.00 0.00 C ATOM 604 NZ LYS A 38 6.152 3.965 -5.923 1.00 0.00 N ATOM 0 H LYS A 38 8.851 0.406 -0.659 1.00 0.00 H new ATOM 0 HA LYS A 38 9.242 3.190 -1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.969 2.630 -3.247 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.135 0.991 -2.649 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.231 0.767 -3.929 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.509 1.122 -2.372 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.473 2.895 -3.298 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.037 3.652 -3.527 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.155 2.117 -5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.416 2.028 -5.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.045 3.835 -6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.314 4.452 -5.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.999 4.537 -5.733 1.00 0.00 H new ATOM 618 N GLY A 39 6.411 2.375 0.081 1.00 0.00 N ATOM 619 CA GLY A 39 5.137 2.902 0.479 1.00 0.00 C ATOM 620 C GLY A 39 5.286 3.829 1.665 1.00 0.00 C ATOM 621 O GLY A 39 4.700 4.908 1.710 1.00 0.00 O ATOM 0 H GLY A 39 6.684 1.506 0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.685 3.440 -0.354 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.463 2.084 0.734 1.00 0.00 H new ATOM 625 N GLY A 40 6.087 3.408 2.624 1.00 0.00 N ATOM 626 CA GLY A 40 6.321 4.217 3.804 1.00 0.00 C ATOM 627 C GLY A 40 6.750 5.618 3.442 1.00 0.00 C ATOM 628 O GLY A 40 6.300 6.590 4.044 1.00 0.00 O ATOM 0 H GLY A 40 6.584 2.517 2.610 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.412 4.258 4.404 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.089 3.749 4.420 1.00 0.00 H new ATOM 632 N GLU A 41 7.616 5.720 2.441 1.00 0.00 N ATOM 633 CA GLU A 41 8.093 7.022 1.987 1.00 0.00 C ATOM 634 C GLU A 41 6.920 7.912 1.587 1.00 0.00 C ATOM 635 O GLU A 41 6.860 9.085 1.953 1.00 0.00 O ATOM 636 CB GLU A 41 9.036 6.848 0.798 1.00 0.00 C ATOM 637 CG GLU A 41 8.414 6.061 -0.343 1.00 0.00 C ATOM 638 CD GLU A 41 9.391 5.799 -1.473 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.594 5.624 -1.188 1.00 0.00 O ATOM 640 OE2 GLU A 41 8.952 5.770 -2.642 1.00 0.00 O ATOM 0 H GLU A 41 8.000 4.924 1.931 1.00 0.00 H new ATOM 0 HA GLU A 41 8.631 7.498 2.807 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.337 7.830 0.433 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.942 6.341 1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.041 5.110 0.038 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.555 6.608 -0.730 1.00 0.00 H new ATOM 647 N MET A 42 5.988 7.336 0.832 1.00 0.00 N ATOM 648 CA MET A 42 4.809 8.059 0.376 1.00 0.00 C ATOM 649 C MET A 42 3.811 8.232 1.510 1.00 0.00 C ATOM 650 O MET A 42 3.101 9.234 1.593 1.00 0.00 O ATOM 651 CB MET A 42 4.139 7.296 -0.762 1.00 0.00 C ATOM 652 CG MET A 42 3.322 6.109 -0.286 1.00 0.00 C ATOM 653 SD MET A 42 2.196 5.496 -1.546 1.00 0.00 S ATOM 654 CE MET A 42 2.909 3.886 -1.822 1.00 0.00 C ATOM 0 H MET A 42 6.029 6.365 0.523 1.00 0.00 H new ATOM 0 HA MET A 42 5.127 9.042 0.028 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.491 7.976 -1.315 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.903 6.948 -1.457 1.00 0.00 H new ATOM 0 HG2 MET A 42 3.995 5.307 0.016 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.752 6.396 0.597 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.377 3.386 -2.631 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.960 3.995 -2.091 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.827 3.291 -0.912 1.00 0.00 H new ATOM 664 N TRP A 43 3.759 7.224 2.367 1.00 0.00 N ATOM 665 CA TRP A 43 2.857 7.203 3.493 1.00 0.00 C ATOM 666 C TRP A 43 3.161 8.335 4.472 1.00 0.00 C ATOM 667 O TRP A 43 2.288 9.146 4.781 1.00 0.00 O ATOM 668 CB TRP A 43 2.970 5.821 4.123 1.00 0.00 C ATOM 669 CG TRP A 43 2.684 5.730 5.570 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.592 5.680 6.562 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.403 5.622 6.169 1.00 0.00 C ATOM 672 NE1 TRP A 43 2.953 5.546 7.776 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.597 5.509 7.553 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.112 5.617 5.660 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.528 5.381 8.438 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.948 5.493 6.532 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.736 5.375 7.910 1.00 0.00 C ATOM 0 H TRP A 43 4.348 6.395 2.294 1.00 0.00 H new ATOM 0 HA TRP A 43 1.828 7.377 3.179 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.290 5.150 3.598 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.980 5.449 3.951 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.662 5.736 6.427 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.409 5.485 8.686 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.059 5.709 4.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.690 5.290 9.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.957 5.487 6.146 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.585 5.277 8.570 1.00 0.00 H new ATOM 688 N LYS A 44 4.396 8.394 4.958 1.00 0.00 N ATOM 689 CA LYS A 44 4.794 9.439 5.898 1.00 0.00 C ATOM 690 C LYS A 44 4.466 10.832 5.355 1.00 0.00 C ATOM 691 O LYS A 44 4.324 11.785 6.122 1.00 0.00 O ATOM 692 CB LYS A 44 6.290 9.334 6.202 1.00 0.00 C ATOM 693 CG LYS A 44 6.608 9.311 7.689 1.00 0.00 C ATOM 694 CD LYS A 44 6.792 7.891 8.197 1.00 0.00 C ATOM 695 CE LYS A 44 8.263 7.523 8.302 1.00 0.00 C ATOM 696 NZ LYS A 44 8.453 6.109 8.734 1.00 0.00 N ATOM 0 H LYS A 44 5.137 7.735 4.719 1.00 0.00 H new ATOM 0 HA LYS A 44 4.229 9.294 6.819 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.683 8.428 5.741 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.806 10.176 5.741 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.515 9.886 7.877 1.00 0.00 H new ATOM 0 HG3 LYS A 44 5.803 9.795 8.242 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.320 7.789 9.174 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.289 7.195 7.526 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.745 7.675 7.336 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.754 8.189 9.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.470 5.898 8.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.015 5.969 9.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.007 5.472 8.043 1.00 0.00 H new ATOM 710 N GLU A 45 4.354 10.948 4.033 1.00 0.00 N ATOM 711 CA GLU A 45 4.051 12.232 3.401 1.00 0.00 C ATOM 712 C GLU A 45 2.676 12.214 2.732 1.00 0.00 C ATOM 713 O GLU A 45 2.500 12.755 1.640 1.00 0.00 O ATOM 714 CB GLU A 45 5.126 12.579 2.370 1.00 0.00 C ATOM 715 CG GLU A 45 6.406 13.119 2.985 1.00 0.00 C ATOM 716 CD GLU A 45 7.634 12.790 2.160 1.00 0.00 C ATOM 717 OE1 GLU A 45 7.572 11.835 1.357 1.00 0.00 O ATOM 718 OE2 GLU A 45 8.658 13.487 2.315 1.00 0.00 O ATOM 0 H GLU A 45 4.468 10.172 3.380 1.00 0.00 H new ATOM 0 HA GLU A 45 4.039 12.993 4.181 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.360 11.688 1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.727 13.318 1.675 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.325 14.201 3.093 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.525 12.707 3.987 1.00 0.00 H new ATOM 725 N LEU A 46 1.707 11.590 3.394 1.00 0.00 N ATOM 726 CA LEU A 46 0.353 11.512 2.851 1.00 0.00 C ATOM 727 C LEU A 46 -0.679 11.982 3.886 1.00 0.00 C ATOM 728 O LEU A 46 -0.556 11.696 5.077 1.00 0.00 O ATOM 729 CB LEU A 46 0.091 10.084 2.332 1.00 0.00 C ATOM 730 CG LEU A 46 -1.093 9.330 2.933 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.559 8.237 1.990 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.718 8.736 4.274 1.00 0.00 C ATOM 0 H LEU A 46 1.830 11.135 4.298 1.00 0.00 H new ATOM 0 HA LEU A 46 0.252 12.189 2.003 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.055 10.138 1.253 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.990 9.492 2.503 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.910 10.036 3.081 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.403 7.709 2.434 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.865 8.680 1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.744 7.535 1.815 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.574 8.202 4.688 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.114 8.044 4.145 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.424 9.534 4.956 1.00 0.00 H new ATOM 744 N LYS A 47 -1.684 12.735 3.420 1.00 0.00 N ATOM 745 CA LYS A 47 -2.726 13.280 4.301 1.00 0.00 C ATOM 746 C LYS A 47 -3.899 12.324 4.464 1.00 0.00 C ATOM 747 O LYS A 47 -4.994 12.723 4.861 1.00 0.00 O ATOM 748 CB LYS A 47 -3.222 14.625 3.766 1.00 0.00 C ATOM 749 CG LYS A 47 -3.813 14.543 2.367 1.00 0.00 C ATOM 750 CD LYS A 47 -5.330 14.628 2.394 1.00 0.00 C ATOM 751 CE LYS A 47 -5.815 16.031 2.061 1.00 0.00 C ATOM 752 NZ LYS A 47 -5.571 16.378 0.634 1.00 0.00 N ATOM 0 H LYS A 47 -1.798 12.981 2.437 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.276 13.420 5.284 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.975 15.022 4.447 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.393 15.332 3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.414 15.352 1.755 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.509 13.608 1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.748 13.918 1.680 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.694 14.340 3.380 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.881 16.107 2.276 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.308 16.752 2.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.204 17.154 0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.582 16.677 0.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.756 15.546 0.038 1.00 0.00 H new ATOM 766 N ASP A 48 -3.645 11.059 4.201 1.00 0.00 N ATOM 767 CA ASP A 48 -4.645 10.021 4.359 1.00 0.00 C ATOM 768 C ASP A 48 -4.266 9.151 5.551 1.00 0.00 C ATOM 769 O ASP A 48 -5.069 8.362 6.042 1.00 0.00 O ATOM 770 CB ASP A 48 -4.746 9.171 3.090 1.00 0.00 C ATOM 771 CG ASP A 48 -5.833 9.657 2.153 1.00 0.00 C ATOM 772 OD1 ASP A 48 -7.017 9.627 2.550 1.00 0.00 O ATOM 773 OD2 ASP A 48 -5.501 10.068 1.021 1.00 0.00 O ATOM 0 H ASP A 48 -2.741 10.721 3.872 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.619 10.479 4.533 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.788 9.185 2.569 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.944 8.135 3.365 1.00 0.00 H new ATOM 778 N LYS A 49 -3.026 9.322 6.014 1.00 0.00 N ATOM 779 CA LYS A 49 -2.511 8.579 7.147 1.00 0.00 C ATOM 780 C LYS A 49 -3.040 9.161 8.447 1.00 0.00 C ATOM 781 O LYS A 49 -3.204 8.448 9.428 1.00 0.00 O ATOM 782 CB LYS A 49 -0.984 8.606 7.138 1.00 0.00 C ATOM 783 CG LYS A 49 -0.353 8.205 8.450 1.00 0.00 C ATOM 784 CD LYS A 49 0.195 9.409 9.195 1.00 0.00 C ATOM 785 CE LYS A 49 1.293 10.091 8.396 1.00 0.00 C ATOM 786 NZ LYS A 49 2.126 10.987 9.245 1.00 0.00 N ATOM 0 H LYS A 49 -2.359 9.979 5.610 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.847 7.545 7.070 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.624 7.939 6.355 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.650 9.611 6.879 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.092 7.697 9.070 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.451 7.493 8.265 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.610 10.117 9.391 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.586 9.095 10.163 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.928 9.335 7.934 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.847 10.670 7.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.863 11.432 8.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.525 11.724 9.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.573 10.431 10.002 1.00 0.00 H new ATOM 800 N SER A 50 -3.361 10.444 8.442 1.00 0.00 N ATOM 801 CA SER A 50 -3.925 11.059 9.628 1.00 0.00 C ATOM 802 C SER A 50 -5.339 10.527 9.800 1.00 0.00 C ATOM 803 O SER A 50 -5.860 10.418 10.911 1.00 0.00 O ATOM 804 CB SER A 50 -3.936 12.584 9.501 1.00 0.00 C ATOM 805 OG SER A 50 -3.871 13.203 10.773 1.00 0.00 O ATOM 0 H SER A 50 -3.243 11.069 7.645 1.00 0.00 H new ATOM 0 HA SER A 50 -3.318 10.813 10.500 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.091 12.907 8.892 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.841 12.902 8.984 1.00 0.00 H new ATOM 0 HG SER A 50 -3.878 14.177 10.664 1.00 0.00 H new ATOM 811 N LYS A 51 -5.941 10.198 8.663 1.00 0.00 N ATOM 812 CA LYS A 51 -7.300 9.667 8.624 1.00 0.00 C ATOM 813 C LYS A 51 -7.302 8.139 8.523 1.00 0.00 C ATOM 814 O LYS A 51 -8.347 7.505 8.669 1.00 0.00 O ATOM 815 CB LYS A 51 -8.067 10.265 7.445 1.00 0.00 C ATOM 816 CG LYS A 51 -9.538 10.515 7.739 1.00 0.00 C ATOM 817 CD LYS A 51 -10.410 9.388 7.211 1.00 0.00 C ATOM 818 CE LYS A 51 -11.737 9.318 7.950 1.00 0.00 C ATOM 819 NZ LYS A 51 -12.597 10.499 7.660 1.00 0.00 N ATOM 0 H LYS A 51 -5.504 10.291 7.746 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.792 9.946 9.556 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.598 11.206 7.157 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.985 9.593 6.591 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.683 10.616 8.815 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.846 11.458 7.286 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.592 9.536 6.147 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.883 8.439 7.316 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -12.263 8.407 7.665 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.553 9.258 9.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.492 10.413 8.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.106 11.367 7.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.795 10.542 6.640 1.00 0.00 H new ATOM 833 N TRP A 52 -6.135 7.554 8.263 1.00 0.00 N ATOM 834 CA TRP A 52 -6.019 6.103 8.132 1.00 0.00 C ATOM 835 C TRP A 52 -5.251 5.502 9.306 1.00 0.00 C ATOM 836 O TRP A 52 -5.637 4.464 9.858 1.00 0.00 O ATOM 837 CB TRP A 52 -5.321 5.754 6.820 1.00 0.00 C ATOM 838 CG TRP A 52 -6.220 5.876 5.625 1.00 0.00 C ATOM 839 CD1 TRP A 52 -7.184 6.820 5.412 1.00 0.00 C ATOM 840 CD2 TRP A 52 -6.240 5.019 4.482 1.00 0.00 C ATOM 841 NE1 TRP A 52 -7.798 6.602 4.202 1.00 0.00 N ATOM 842 CE2 TRP A 52 -7.237 5.500 3.613 1.00 0.00 C ATOM 843 CE3 TRP A 52 -5.510 3.892 4.110 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -7.518 4.890 2.393 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -5.789 3.284 2.901 1.00 0.00 C ATOM 846 CH2 TRP A 52 -6.787 3.785 2.053 1.00 0.00 C ATOM 0 H TRP A 52 -5.258 8.060 8.139 1.00 0.00 H new ATOM 0 HA TRP A 52 -7.024 5.681 8.133 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.460 6.409 6.688 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.940 4.734 6.878 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -7.428 7.621 6.095 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -8.549 7.168 3.807 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.739 3.500 4.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -8.286 5.276 1.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -5.230 2.409 2.604 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.982 3.289 1.114 1.00 0.00 H new ATOM 857 N GLU A 53 -4.171 6.165 9.700 1.00 0.00 N ATOM 858 CA GLU A 53 -3.366 5.699 10.819 1.00 0.00 C ATOM 859 C GLU A 53 -4.253 5.452 12.022 1.00 0.00 C ATOM 860 O GLU A 53 -3.991 4.572 12.843 1.00 0.00 O ATOM 861 CB GLU A 53 -2.280 6.721 11.171 1.00 0.00 C ATOM 862 CG GLU A 53 -2.761 7.862 12.058 1.00 0.00 C ATOM 863 CD GLU A 53 -1.698 8.922 12.269 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.529 9.779 11.376 1.00 0.00 O ATOM 865 OE2 GLU A 53 -1.035 8.896 13.326 1.00 0.00 O ATOM 0 H GLU A 53 -3.834 7.023 9.263 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.880 4.767 10.531 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.461 6.206 11.673 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.876 7.138 10.248 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.642 8.320 11.609 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.067 7.462 13.025 1.00 0.00 H new ATOM 872 N ASP A 54 -5.314 6.240 12.117 1.00 0.00 N ATOM 873 CA ASP A 54 -6.235 6.101 13.216 1.00 0.00 C ATOM 874 C ASP A 54 -7.010 4.815 13.091 1.00 0.00 C ATOM 875 O ASP A 54 -7.386 4.222 14.092 1.00 0.00 O ATOM 876 CB ASP A 54 -7.177 7.302 13.309 1.00 0.00 C ATOM 877 CG ASP A 54 -6.602 8.423 14.154 1.00 0.00 C ATOM 878 OD1 ASP A 54 -6.512 8.251 15.387 1.00 0.00 O ATOM 879 OD2 ASP A 54 -6.243 9.473 13.581 1.00 0.00 O ATOM 0 H ASP A 54 -5.550 6.974 11.449 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.657 6.068 14.140 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.385 7.676 12.306 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.129 6.982 13.733 1.00 0.00 H new ATOM 884 N ALA A 55 -7.208 4.352 11.866 1.00 0.00 N ATOM 885 CA ALA A 55 -7.893 3.093 11.665 1.00 0.00 C ATOM 886 C ALA A 55 -7.131 2.022 12.426 1.00 0.00 C ATOM 887 O ALA A 55 -7.712 1.206 13.140 1.00 0.00 O ATOM 888 CB ALA A 55 -7.979 2.752 10.184 1.00 0.00 C ATOM 0 H ALA A 55 -6.908 4.823 11.012 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.916 3.159 12.036 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.498 1.802 10.059 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.527 3.536 9.661 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.974 2.674 9.770 1.00 0.00 H new ATOM 894 N ALA A 56 -5.809 2.043 12.258 1.00 0.00 N ATOM 895 CA ALA A 56 -4.922 1.083 12.918 1.00 0.00 C ATOM 896 C ALA A 56 -5.130 1.070 14.425 1.00 0.00 C ATOM 897 O ALA A 56 -5.322 0.013 15.025 1.00 0.00 O ATOM 898 CB ALA A 56 -3.478 1.426 12.612 1.00 0.00 C ATOM 0 H ALA A 56 -5.325 2.719 11.667 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.161 0.091 12.534 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.821 0.709 13.105 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.315 1.386 11.535 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.258 2.430 12.976 1.00 0.00 H new ATOM 904 N ALA A 57 -5.097 2.253 15.033 1.00 0.00 N ATOM 905 CA ALA A 57 -5.289 2.373 16.474 1.00 0.00 C ATOM 906 C ALA A 57 -6.735 2.071 16.854 1.00 0.00 C ATOM 907 O ALA A 57 -7.028 1.724 17.995 1.00 0.00 O ATOM 908 CB ALA A 57 -4.896 3.765 16.944 1.00 0.00 C ATOM 0 H ALA A 57 -4.940 3.138 14.552 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.648 1.643 16.968 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.044 3.841 18.021 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -3.847 3.946 16.708 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.514 4.507 16.440 1.00 0.00 H new ATOM 914 N LYS A 58 -7.628 2.208 15.882 1.00 0.00 N ATOM 915 CA LYS A 58 -9.040 1.949 16.104 1.00 0.00 C ATOM 916 C LYS A 58 -9.308 0.458 16.015 1.00 0.00 C ATOM 917 O LYS A 58 -10.124 -0.081 16.761 1.00 0.00 O ATOM 918 CB LYS A 58 -9.908 2.739 15.102 1.00 0.00 C ATOM 919 CG LYS A 58 -10.621 1.890 14.054 1.00 0.00 C ATOM 920 CD LYS A 58 -11.732 2.670 13.368 1.00 0.00 C ATOM 921 CE LYS A 58 -11.193 3.892 12.641 1.00 0.00 C ATOM 922 NZ LYS A 58 -12.249 4.920 12.424 1.00 0.00 N ATOM 0 H LYS A 58 -7.396 2.498 14.932 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.311 2.289 17.104 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.655 3.304 15.659 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.276 3.465 14.590 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.902 1.548 13.310 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -11.038 1.000 14.527 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -12.247 2.022 12.659 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.469 2.982 14.108 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.376 4.327 13.218 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.778 3.589 11.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.841 5.737 11.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -13.017 4.514 11.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.627 5.228 13.342 1.00 0.00 H new ATOM 936 N ASP A 59 -8.616 -0.210 15.096 1.00 0.00 N ATOM 937 CA ASP A 59 -8.791 -1.638 14.921 1.00 0.00 C ATOM 938 C ASP A 59 -8.017 -2.410 15.980 1.00 0.00 C ATOM 939 O ASP A 59 -8.454 -3.463 16.422 1.00 0.00 O ATOM 940 CB ASP A 59 -8.342 -2.053 13.518 1.00 0.00 C ATOM 941 CG ASP A 59 -9.437 -1.875 12.485 1.00 0.00 C ATOM 942 OD1 ASP A 59 -10.021 -0.772 12.421 1.00 0.00 O ATOM 943 OD2 ASP A 59 -9.711 -2.839 11.740 1.00 0.00 O ATOM 0 H ASP A 59 -7.935 0.216 14.468 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.849 -1.875 15.036 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -7.473 -1.462 13.228 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -8.027 -3.096 13.534 1.00 0.00 H new ATOM 948 N LYS A 60 -6.861 -1.887 16.380 1.00 0.00 N ATOM 949 CA LYS A 60 -6.042 -2.550 17.390 1.00 0.00 C ATOM 950 C LYS A 60 -6.777 -2.542 18.715 1.00 0.00 C ATOM 951 O LYS A 60 -6.794 -3.529 19.452 1.00 0.00 O ATOM 952 CB LYS A 60 -4.672 -1.859 17.515 1.00 0.00 C ATOM 953 CG LYS A 60 -4.290 -1.441 18.934 1.00 0.00 C ATOM 954 CD LYS A 60 -4.885 -0.089 19.299 1.00 0.00 C ATOM 955 CE LYS A 60 -3.831 0.855 19.855 1.00 0.00 C ATOM 956 NZ LYS A 60 -4.440 1.992 20.597 1.00 0.00 N ATOM 0 H LYS A 60 -6.473 -1.014 16.024 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.864 -3.583 17.090 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -3.905 -2.532 17.131 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.668 -0.975 16.878 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.636 -2.194 19.641 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.204 -1.397 19.021 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -5.345 0.357 18.417 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -5.676 -0.226 20.036 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -3.164 0.304 20.518 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -3.221 1.240 19.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -3.688 2.612 20.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -5.057 2.533 19.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -5.001 1.626 21.393 1.00 0.00 H new ATOM 970 N GLN A 61 -7.381 -1.408 18.996 1.00 0.00 N ATOM 971 CA GLN A 61 -8.128 -1.210 20.206 1.00 0.00 C ATOM 972 C GLN A 61 -9.457 -1.944 20.125 1.00 0.00 C ATOM 973 O GLN A 61 -9.965 -2.427 21.127 1.00 0.00 O ATOM 974 CB GLN A 61 -8.339 0.289 20.445 1.00 0.00 C ATOM 975 CG GLN A 61 -9.747 0.665 20.879 1.00 0.00 C ATOM 976 CD GLN A 61 -9.783 1.326 22.244 1.00 0.00 C ATOM 977 OE1 GLN A 61 -8.955 0.835 23.160 1.00 0.00 O flip ATOM 978 NE2 GLN A 61 -10.545 2.265 22.472 1.00 0.00 N flip ATOM 0 H GLN A 61 -7.364 -0.594 18.382 1.00 0.00 H new ATOM 0 HA GLN A 61 -7.569 -1.617 21.048 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -7.635 0.625 21.206 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -8.099 0.828 19.529 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -10.182 1.340 20.142 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.368 -0.230 20.897 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -11.164 2.609 21.738 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -10.558 2.699 23.395 1.00 0.00 H new ATOM 987 N ARG A 62 -10.036 -2.010 18.937 1.00 0.00 N ATOM 988 CA ARG A 62 -11.315 -2.679 18.777 1.00 0.00 C ATOM 989 C ARG A 62 -11.149 -4.183 18.613 1.00 0.00 C ATOM 990 O ARG A 62 -12.116 -4.937 18.727 1.00 0.00 O ATOM 991 CB ARG A 62 -12.072 -2.114 17.578 1.00 0.00 C ATOM 992 CG ARG A 62 -13.118 -3.070 17.037 1.00 0.00 C ATOM 993 CD ARG A 62 -13.758 -2.541 15.766 1.00 0.00 C ATOM 994 NE ARG A 62 -12.911 -2.765 14.595 1.00 0.00 N ATOM 995 CZ ARG A 62 -13.362 -2.752 13.342 1.00 0.00 C ATOM 996 NH1 ARG A 62 -14.644 -2.518 13.093 1.00 0.00 N ATOM 997 NH2 ARG A 62 -12.528 -2.973 12.335 1.00 0.00 N ATOM 0 H ARG A 62 -9.647 -1.614 18.081 1.00 0.00 H new ATOM 0 HA ARG A 62 -11.888 -2.496 19.686 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.555 -1.180 17.867 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.362 -1.874 16.786 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.658 -4.038 16.837 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.888 -3.233 17.792 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.722 -3.027 15.615 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -13.953 -1.474 15.874 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.918 -2.941 14.747 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -15.290 -2.347 13.863 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -14.983 -2.509 12.131 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.541 -3.153 12.520 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -12.873 -2.963 11.375 1.00 0.00 H new ATOM 1011 N TYR A 63 -9.935 -4.617 18.351 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.676 -6.033 18.174 1.00 0.00 C ATOM 1013 C TYR A 63 -9.320 -6.623 19.505 1.00 0.00 C ATOM 1014 O TYR A 63 -9.852 -7.650 19.908 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.565 -6.266 17.154 1.00 0.00 C ATOM 1016 CG TYR A 63 -9.061 -6.254 15.730 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -10.069 -5.385 15.335 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -8.530 -7.115 14.782 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -10.533 -5.372 14.037 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -8.987 -7.109 13.479 1.00 0.00 C ATOM 1021 CZ TYR A 63 -9.989 -6.237 13.110 1.00 0.00 C ATOM 1022 OH TYR A 63 -10.448 -6.228 11.814 1.00 0.00 O ATOM 0 H TYR A 63 -9.116 -4.016 18.256 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.570 -6.521 17.786 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -7.802 -5.497 17.274 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -8.087 -7.224 17.358 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -10.498 -4.707 16.058 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -7.746 -7.801 15.067 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -11.318 -4.689 13.747 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -8.561 -7.785 12.752 1.00 0.00 H new ATOM 0 HH TYR A 63 -9.960 -6.896 11.289 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.452 -5.931 20.207 1.00 0.00 N ATOM 1033 CA HIS A 64 -8.063 -6.335 21.510 1.00 0.00 C ATOM 1034 C HIS A 64 -9.242 -6.089 22.445 1.00 0.00 C ATOM 1035 O HIS A 64 -9.350 -6.662 23.514 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.813 -5.545 21.925 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.123 -4.275 22.621 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -8.103 -3.439 22.189 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.583 -3.700 23.712 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -8.169 -2.393 22.975 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -7.256 -2.520 23.919 1.00 0.00 N ATOM 0 H HIS A 64 -8.005 -5.075 19.878 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.806 -7.393 21.549 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.199 -6.167 22.576 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.218 -5.328 21.038 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -8.697 -3.601 21.376 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.774 -4.092 24.311 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.855 -1.566 22.868 1.00 0.00 H new