USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 368 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 6 CYS SG : rot -160:sc= 0.634 USER MOD Set 1.2: A 9 CYS SG : rot 122:sc= -2.12 USER MOD Set 1.3: A 43 CYS SG : rot 37:sc= 0.144 USER MOD Set 1.4: A 44 CYS SG : rot 111:sc= -0.278 USER MOD Single : A 8 SER OG : rot 44:sc= 0.788 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00438 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 157:sc= -0.0266 (180deg=-0.222) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 30:sc= -0.439 USER MOD Single : A 47 MET CE :methyl -164:sc= -1.51 (180deg=-2.15) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 0.544 6.080 7.457 1.00 0.00 N ATOM 92 CA CYS A 6 1.331 6.383 6.268 1.00 0.00 C ATOM 93 C CYS A 6 1.006 5.434 5.124 1.00 0.00 C ATOM 94 O CYS A 6 1.587 4.357 5.012 1.00 0.00 O ATOM 95 CB CYS A 6 2.825 6.315 6.590 1.00 0.00 C ATOM 96 SG CYS A 6 3.660 7.918 6.557 1.00 0.00 S ATOM 0 HA CYS A 6 1.074 7.394 5.952 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.953 5.871 7.577 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.310 5.650 5.876 1.00 0.00 H new ATOM 0 HG CYS A 6 4.941 7.738 6.425 1.00 0.00 H new ATOM 101 N LEU A 7 0.090 5.861 4.264 1.00 0.00 N ATOM 102 CA LEU A 7 -0.291 5.091 3.093 1.00 0.00 C ATOM 103 C LEU A 7 -0.246 5.985 1.861 1.00 0.00 C ATOM 104 O LEU A 7 -1.126 5.931 1.005 1.00 0.00 O ATOM 105 CB LEU A 7 -1.700 4.509 3.257 1.00 0.00 C ATOM 106 CG LEU A 7 -1.906 3.405 4.317 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.598 2.795 4.811 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.697 3.961 5.489 1.00 0.00 C ATOM 0 H LEU A 7 -0.406 6.747 4.360 1.00 0.00 H new ATOM 0 HA LEU A 7 0.411 4.265 2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.376 5.331 3.494 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.011 4.109 2.292 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.461 2.601 3.834 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.813 2.026 5.554 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.064 2.350 3.971 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.019 3.573 5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.840 3.179 6.235 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.151 4.792 5.935 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.668 4.311 5.139 1.00 0.00 H new ATOM 120 N SER A 8 0.769 6.837 1.807 1.00 0.00 N ATOM 121 CA SER A 8 0.943 7.762 0.692 1.00 0.00 C ATOM 122 C SER A 8 2.304 8.450 0.769 1.00 0.00 C ATOM 123 O SER A 8 3.156 8.262 -0.099 1.00 0.00 O ATOM 124 CB SER A 8 -0.172 8.809 0.688 1.00 0.00 C ATOM 125 OG SER A 8 -1.328 8.321 0.030 1.00 0.00 O ATOM 0 H SER A 8 1.489 6.908 2.526 1.00 0.00 H new ATOM 0 HA SER A 8 0.894 7.190 -0.235 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.422 9.083 1.713 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.177 9.715 0.192 1.00 0.00 H new ATOM 0 HG SER A 8 -1.507 7.403 0.322 1.00 0.00 H new ATOM 131 N CYS A 9 2.504 9.240 1.820 1.00 0.00 N ATOM 132 CA CYS A 9 3.765 9.947 2.020 1.00 0.00 C ATOM 133 C CYS A 9 4.009 10.968 0.913 1.00 0.00 C ATOM 134 O CYS A 9 5.147 11.373 0.670 1.00 0.00 O ATOM 135 CB CYS A 9 4.925 8.949 2.071 1.00 0.00 C ATOM 136 SG CYS A 9 5.968 9.104 3.539 1.00 0.00 S ATOM 0 H CYS A 9 1.808 9.407 2.547 1.00 0.00 H new ATOM 0 HA CYS A 9 3.704 10.481 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.522 7.937 2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.544 9.082 1.183 1.00 0.00 H new ATOM 0 HG CYS A 9 5.985 7.973 4.180 1.00 0.00 H new ATOM 141 N GLY A 10 2.937 11.390 0.251 1.00 0.00 N ATOM 142 CA GLY A 10 3.060 12.359 -0.821 1.00 0.00 C ATOM 143 C GLY A 10 2.272 11.956 -2.048 1.00 0.00 C ATOM 144 O GLY A 10 1.867 12.804 -2.844 1.00 0.00 O ATOM 0 H GLY A 10 1.984 11.078 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.713 13.331 -0.471 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.111 12.473 -1.087 1.00 0.00 H new ATOM 148 N LYS A 11 2.056 10.655 -2.202 1.00 0.00 N ATOM 149 CA LYS A 11 1.320 10.139 -3.343 1.00 0.00 C ATOM 150 C LYS A 11 0.196 9.209 -2.898 1.00 0.00 C ATOM 151 O LYS A 11 0.368 8.410 -1.977 1.00 0.00 O ATOM 152 CB LYS A 11 2.265 9.398 -4.288 1.00 0.00 C ATOM 153 CG LYS A 11 2.308 9.999 -5.679 1.00 0.00 C ATOM 154 CD LYS A 11 2.745 11.446 -5.628 1.00 0.00 C ATOM 155 CE LYS A 11 2.917 12.031 -7.020 1.00 0.00 C ATOM 156 NZ LYS A 11 4.205 12.763 -7.161 1.00 0.00 N ATOM 0 H LYS A 11 2.381 9.941 -1.550 1.00 0.00 H new ATOM 0 HA LYS A 11 0.876 10.985 -3.868 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.270 9.403 -3.865 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.955 8.356 -4.359 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.995 9.429 -6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.323 9.928 -6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.008 12.030 -5.077 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.685 11.523 -5.082 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.872 11.230 -7.758 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.090 12.708 -7.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.283 13.146 -8.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.238 13.543 -6.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.996 12.112 -6.983 1.00 0.00 H new ATOM 170 N PRO A 12 -0.973 9.299 -3.552 1.00 0.00 N ATOM 171 CA PRO A 12 -2.124 8.452 -3.228 1.00 0.00 C ATOM 172 C PRO A 12 -1.864 6.987 -3.552 1.00 0.00 C ATOM 173 O PRO A 12 -1.448 6.653 -4.661 1.00 0.00 O ATOM 174 CB PRO A 12 -3.241 9.002 -4.117 1.00 0.00 C ATOM 175 CG PRO A 12 -2.533 9.666 -5.248 1.00 0.00 C ATOM 176 CD PRO A 12 -1.261 10.219 -4.668 1.00 0.00 C ATOM 0 HA PRO A 12 -2.361 8.478 -2.164 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.893 8.204 -4.472 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.868 9.708 -3.573 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.322 8.956 -6.048 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.143 10.459 -5.679 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.454 10.228 -5.401 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.389 11.245 -4.322 1.00 0.00 H new ATOM 184 N VAL A 13 -2.109 6.115 -2.582 1.00 0.00 N ATOM 185 CA VAL A 13 -1.896 4.687 -2.774 1.00 0.00 C ATOM 186 C VAL A 13 -3.220 3.950 -3.011 1.00 0.00 C ATOM 187 O VAL A 13 -3.263 2.722 -2.981 1.00 0.00 O ATOM 188 CB VAL A 13 -1.148 4.064 -1.569 1.00 0.00 C ATOM 189 CG1 VAL A 13 0.038 4.934 -1.178 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.074 3.864 -0.374 1.00 0.00 C ATOM 0 H VAL A 13 -2.454 6.371 -1.657 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.276 4.572 -3.663 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.786 3.082 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.555 4.485 -0.330 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.725 5.013 -2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.315 5.928 -0.903 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.513 3.425 0.451 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.482 4.826 -0.065 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.890 3.197 -0.653 1.00 0.00 H new ATOM 200 N SER A 14 -4.292 4.700 -3.254 1.00 0.00 N ATOM 201 CA SER A 14 -5.603 4.104 -3.484 1.00 0.00 C ATOM 202 C SER A 14 -5.703 3.514 -4.887 1.00 0.00 C ATOM 203 O SER A 14 -5.802 2.298 -5.054 1.00 0.00 O ATOM 204 CB SER A 14 -6.700 5.150 -3.285 1.00 0.00 C ATOM 205 OG SER A 14 -6.323 6.104 -2.307 1.00 0.00 O ATOM 0 H SER A 14 -4.278 5.719 -3.296 1.00 0.00 H new ATOM 0 HA SER A 14 -5.735 3.298 -2.762 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.902 5.654 -4.230 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.624 4.659 -2.981 1.00 0.00 H new ATOM 0 HG SER A 14 -7.040 6.763 -2.199 1.00 0.00 H new ATOM 211 N ALA A 15 -5.689 4.382 -5.890 1.00 0.00 N ATOM 212 CA ALA A 15 -5.792 3.952 -7.278 1.00 0.00 C ATOM 213 C ALA A 15 -4.762 2.875 -7.608 1.00 0.00 C ATOM 214 O ALA A 15 -4.950 2.091 -8.537 1.00 0.00 O ATOM 215 CB ALA A 15 -5.623 5.143 -8.209 1.00 0.00 C ATOM 0 H ALA A 15 -5.607 5.391 -5.767 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.783 3.521 -7.422 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.702 4.810 -9.244 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.401 5.878 -8.004 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.645 5.596 -8.047 1.00 0.00 H new ATOM 221 N TYR A 16 -3.669 2.848 -6.851 1.00 0.00 N ATOM 222 CA TYR A 16 -2.603 1.888 -7.090 1.00 0.00 C ATOM 223 C TYR A 16 -2.852 0.572 -6.359 1.00 0.00 C ATOM 224 O TYR A 16 -2.410 -0.486 -6.805 1.00 0.00 O ATOM 225 CB TYR A 16 -1.264 2.484 -6.670 1.00 0.00 C ATOM 226 CG TYR A 16 -0.568 3.226 -7.786 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.009 2.538 -8.846 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.511 4.614 -7.796 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.641 3.210 -9.874 1.00 0.00 C ATOM 230 CE2 TYR A 16 0.119 5.294 -8.821 1.00 0.00 C ATOM 231 CZ TYR A 16 0.692 4.588 -9.858 1.00 0.00 C ATOM 232 OH TYR A 16 1.319 5.262 -10.881 1.00 0.00 O ATOM 0 H TYR A 16 -3.501 3.480 -6.068 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.582 1.669 -8.158 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.423 3.164 -5.833 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.614 1.685 -6.312 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.037 1.459 -8.867 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.966 5.170 -6.990 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.093 2.659 -10.686 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.162 6.373 -8.810 1.00 0.00 H new ATOM 0 HH TYR A 16 1.265 6.227 -10.718 1.00 0.00 H new ATOM 242 N PHE A 17 -3.567 0.635 -5.237 1.00 0.00 N ATOM 243 CA PHE A 17 -3.888 -0.570 -4.474 1.00 0.00 C ATOM 244 C PHE A 17 -4.448 -1.654 -5.391 1.00 0.00 C ATOM 245 O PHE A 17 -4.289 -2.846 -5.128 1.00 0.00 O ATOM 246 CB PHE A 17 -4.896 -0.255 -3.363 1.00 0.00 C ATOM 247 CG PHE A 17 -4.284 0.120 -2.034 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.915 0.326 -1.892 1.00 0.00 C ATOM 249 CD2 PHE A 17 -5.091 0.251 -0.914 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.376 0.669 -0.666 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.554 0.588 0.313 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.196 0.799 0.437 1.00 0.00 C ATOM 0 H PHE A 17 -3.932 1.500 -4.839 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.967 -0.935 -4.019 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.536 0.562 -3.695 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.538 -1.124 -3.218 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.267 0.217 -2.749 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.155 0.087 -1.002 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.313 0.835 -0.571 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.197 0.686 1.175 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.775 1.065 1.395 1.00 0.00 H new ATOM 262 N ASN A 18 -5.083 -1.232 -6.480 1.00 0.00 N ATOM 263 CA ASN A 18 -5.629 -2.168 -7.453 1.00 0.00 C ATOM 264 C ASN A 18 -4.506 -3.002 -8.061 1.00 0.00 C ATOM 265 O ASN A 18 -4.697 -4.168 -8.403 1.00 0.00 O ATOM 266 CB ASN A 18 -6.382 -1.420 -8.553 1.00 0.00 C ATOM 267 CG ASN A 18 -7.765 -0.980 -8.109 1.00 0.00 C ATOM 268 OD1 ASN A 18 -8.061 -0.939 -6.915 1.00 0.00 O ATOM 269 ND2 ASN A 18 -8.619 -0.651 -9.071 1.00 0.00 N ATOM 0 H ASN A 18 -5.231 -0.249 -6.709 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.329 -2.830 -6.944 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.805 -0.546 -8.855 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.471 -2.062 -9.430 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.564 -0.349 -8.833 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.330 -0.700 -10.048 1.00 0.00 H new ATOM 276 N GLU A 19 -3.331 -2.392 -8.176 1.00 0.00 N ATOM 277 CA GLU A 19 -2.161 -3.076 -8.709 1.00 0.00 C ATOM 278 C GLU A 19 -1.699 -4.159 -7.743 1.00 0.00 C ATOM 279 O GLU A 19 -1.505 -5.311 -8.129 1.00 0.00 O ATOM 280 CB GLU A 19 -1.029 -2.075 -8.962 1.00 0.00 C ATOM 281 CG GLU A 19 -0.252 -2.343 -10.241 1.00 0.00 C ATOM 282 CD GLU A 19 -0.992 -1.880 -11.480 1.00 0.00 C ATOM 283 OE1 GLU A 19 -2.013 -2.508 -11.831 1.00 0.00 O ATOM 284 OE2 GLU A 19 -0.551 -0.889 -12.099 1.00 0.00 O ATOM 0 H GLU A 19 -3.165 -1.423 -7.906 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.432 -3.543 -9.656 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.448 -1.070 -9.005 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.340 -2.097 -8.117 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.713 -1.838 -10.188 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.049 -3.411 -10.321 1.00 0.00 H new ATOM 291 N TYR A 20 -1.553 -3.784 -6.477 1.00 0.00 N ATOM 292 CA TYR A 20 -1.160 -4.728 -5.440 1.00 0.00 C ATOM 293 C TYR A 20 -2.102 -5.927 -5.439 1.00 0.00 C ATOM 294 O TYR A 20 -1.667 -7.079 -5.448 1.00 0.00 O ATOM 295 CB TYR A 20 -1.181 -4.037 -4.071 1.00 0.00 C ATOM 296 CG TYR A 20 -1.117 -4.984 -2.891 1.00 0.00 C ATOM 297 CD1 TYR A 20 -2.269 -5.585 -2.396 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.091 -5.276 -2.271 1.00 0.00 C ATOM 299 CE1 TYR A 20 -2.218 -6.449 -1.320 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.150 -6.137 -1.190 1.00 0.00 C ATOM 301 CZ TYR A 20 -1.007 -6.723 -0.722 1.00 0.00 C ATOM 302 OH TYR A 20 -0.952 -7.583 0.352 1.00 0.00 O ATOM 0 H TYR A 20 -1.701 -2.831 -6.145 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.148 -5.079 -5.643 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.340 -3.347 -4.013 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.089 -3.440 -3.993 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.220 -5.372 -2.861 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.000 -4.823 -2.639 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.123 -6.908 -0.949 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.097 -6.349 -0.715 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.024 -7.669 0.655 1.00 0.00 H new ATOM 312 N GLN A 21 -3.397 -5.639 -5.435 1.00 0.00 N ATOM 313 CA GLN A 21 -4.416 -6.682 -5.439 1.00 0.00 C ATOM 314 C GLN A 21 -4.206 -7.640 -6.605 1.00 0.00 C ATOM 315 O GLN A 21 -4.068 -8.848 -6.413 1.00 0.00 O ATOM 316 CB GLN A 21 -5.812 -6.059 -5.519 1.00 0.00 C ATOM 317 CG GLN A 21 -6.933 -7.083 -5.592 1.00 0.00 C ATOM 318 CD GLN A 21 -8.149 -6.676 -4.781 1.00 0.00 C ATOM 319 OE1 GLN A 21 -8.925 -5.814 -5.194 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.323 -7.298 -3.621 1.00 0.00 N ATOM 0 H GLN A 21 -3.768 -4.689 -5.429 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.330 -7.245 -4.510 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.968 -5.424 -4.647 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.863 -5.414 -6.396 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.225 -7.223 -6.633 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.566 -8.044 -5.232 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.655 -8.006 -3.317 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.125 -7.067 -3.034 1.00 0.00 H new ATOM 329 N ARG A 22 -4.180 -7.093 -7.816 1.00 0.00 N ATOM 330 CA ARG A 22 -3.981 -7.898 -9.016 1.00 0.00 C ATOM 331 C ARG A 22 -2.722 -8.746 -8.894 1.00 0.00 C ATOM 332 O ARG A 22 -2.763 -9.965 -9.063 1.00 0.00 O ATOM 333 CB ARG A 22 -3.887 -7.000 -10.250 1.00 0.00 C ATOM 334 CG ARG A 22 -5.221 -6.414 -10.680 1.00 0.00 C ATOM 335 CD ARG A 22 -5.537 -6.751 -12.129 1.00 0.00 C ATOM 336 NE ARG A 22 -6.907 -6.391 -12.488 1.00 0.00 N ATOM 337 CZ ARG A 22 -7.327 -6.251 -13.741 1.00 0.00 C ATOM 338 NH1 ARG A 22 -6.487 -6.440 -14.750 1.00 0.00 N ATOM 339 NH2 ARG A 22 -8.588 -5.923 -13.986 1.00 0.00 N ATOM 0 H ARG A 22 -4.294 -6.095 -7.992 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.838 -8.562 -9.125 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.192 -6.186 -10.044 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.469 -7.575 -11.076 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.012 -6.797 -10.035 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.202 -5.332 -10.553 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.841 -6.226 -12.783 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.387 -7.818 -12.294 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.578 -6.239 -11.735 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.516 -6.693 -14.565 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.812 -6.332 -15.711 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.237 -5.778 -13.212 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.909 -5.816 -14.948 1.00 0.00 H new ATOM 353 N ARG A 23 -1.601 -8.094 -8.599 1.00 0.00 N ATOM 354 CA ARG A 23 -0.329 -8.793 -8.454 1.00 0.00 C ATOM 355 C ARG A 23 -0.409 -9.851 -7.360 1.00 0.00 C ATOM 356 O ARG A 23 -0.222 -11.040 -7.620 1.00 0.00 O ATOM 357 CB ARG A 23 0.791 -7.815 -8.163 1.00 0.00 C ATOM 358 CG ARG A 23 1.751 -7.700 -9.327 1.00 0.00 C ATOM 359 CD ARG A 23 1.311 -6.622 -10.300 1.00 0.00 C ATOM 360 NE ARG A 23 1.757 -6.895 -11.664 1.00 0.00 N ATOM 361 CZ ARG A 23 3.022 -6.797 -12.061 1.00 0.00 C ATOM 362 NH1 ARG A 23 3.964 -6.434 -11.202 1.00 0.00 N ATOM 363 NH2 ARG A 23 3.345 -7.061 -13.320 1.00 0.00 N ATOM 0 H ARG A 23 -1.548 -7.085 -8.456 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.113 -9.294 -9.398 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.369 -6.835 -7.941 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.334 -8.137 -7.274 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.750 -7.472 -8.956 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.814 -8.657 -9.845 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.224 -6.542 -10.284 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.706 -5.659 -9.976 1.00 0.00 H new ATOM 0 HE ARG A 23 1.058 -7.177 -12.351 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.719 -6.229 -10.233 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.934 -6.360 -11.510 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.623 -7.339 -13.984 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.316 -6.986 -13.624 1.00 0.00 H new ATOM 377 N VAL A 24 -0.700 -9.415 -6.138 1.00 0.00 N ATOM 378 CA VAL A 24 -0.819 -10.330 -5.008 1.00 0.00 C ATOM 379 C VAL A 24 -1.744 -11.495 -5.350 1.00 0.00 C ATOM 380 O VAL A 24 -1.586 -12.601 -4.833 1.00 0.00 O ATOM 381 CB VAL A 24 -1.357 -9.610 -3.754 1.00 0.00 C ATOM 382 CG1 VAL A 24 -1.501 -10.582 -2.593 1.00 0.00 C ATOM 383 CG2 VAL A 24 -0.453 -8.449 -3.374 1.00 0.00 C ATOM 0 H VAL A 24 -0.858 -8.434 -5.905 1.00 0.00 H new ATOM 0 HA VAL A 24 0.181 -10.709 -4.795 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.345 -9.212 -3.987 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.882 -10.052 -1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.196 -11.376 -2.867 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.529 -11.016 -2.359 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.850 -7.954 -2.487 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.549 -8.822 -3.164 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.410 -7.737 -4.198 1.00 0.00 H new ATOM 393 N ALA A 25 -2.705 -11.235 -6.229 1.00 0.00 N ATOM 394 CA ALA A 25 -3.653 -12.258 -6.650 1.00 0.00 C ATOM 395 C ALA A 25 -2.953 -13.358 -7.441 1.00 0.00 C ATOM 396 O ALA A 25 -2.919 -14.514 -7.019 1.00 0.00 O ATOM 397 CB ALA A 25 -4.764 -11.635 -7.480 1.00 0.00 C ATOM 0 H ALA A 25 -2.848 -10.323 -6.664 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.089 -12.707 -5.758 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.466 -12.410 -7.789 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.288 -10.887 -6.884 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.336 -11.161 -8.363 1.00 0.00 H new ATOM 403 N ASP A 26 -2.395 -12.990 -8.590 1.00 0.00 N ATOM 404 CA ASP A 26 -1.693 -13.945 -9.438 1.00 0.00 C ATOM 405 C ASP A 26 -0.574 -14.637 -8.668 1.00 0.00 C ATOM 406 O ASP A 26 -0.168 -15.749 -9.007 1.00 0.00 O ATOM 407 CB ASP A 26 -1.118 -13.238 -10.667 1.00 0.00 C ATOM 408 CG ASP A 26 -2.016 -13.367 -11.883 1.00 0.00 C ATOM 409 OD1 ASP A 26 -3.239 -13.543 -11.701 1.00 0.00 O ATOM 410 OD2 ASP A 26 -1.495 -13.289 -13.015 1.00 0.00 O ATOM 0 H ASP A 26 -2.416 -12.038 -8.955 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.409 -14.701 -9.761 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.970 -12.182 -10.439 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.138 -13.655 -10.897 1.00 0.00 H new ATOM 415 N GLY A 27 -0.078 -13.972 -7.628 1.00 0.00 N ATOM 416 CA GLY A 27 0.990 -14.538 -6.825 1.00 0.00 C ATOM 417 C GLY A 27 2.299 -13.794 -6.993 1.00 0.00 C ATOM 418 O GLY A 27 3.374 -14.382 -6.880 1.00 0.00 O ATOM 0 H GLY A 27 -0.397 -13.051 -7.328 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.699 -14.521 -5.775 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.132 -15.583 -7.100 1.00 0.00 H new ATOM 422 N GLU A 28 2.209 -12.496 -7.266 1.00 0.00 N ATOM 423 CA GLU A 28 3.395 -11.670 -7.454 1.00 0.00 C ATOM 424 C GLU A 28 3.816 -11.013 -6.145 1.00 0.00 C ATOM 425 O GLU A 28 2.976 -10.667 -5.316 1.00 0.00 O ATOM 426 CB GLU A 28 3.124 -10.597 -8.510 1.00 0.00 C ATOM 427 CG GLU A 28 2.722 -11.160 -9.864 1.00 0.00 C ATOM 428 CD GLU A 28 3.267 -10.345 -11.020 1.00 0.00 C ATOM 429 OE1 GLU A 28 4.503 -10.322 -11.198 1.00 0.00 O ATOM 430 OE2 GLU A 28 2.459 -9.728 -11.745 1.00 0.00 O ATOM 0 H GLU A 28 1.326 -11.994 -7.362 1.00 0.00 H new ATOM 0 HA GLU A 28 4.207 -12.313 -7.792 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.333 -9.938 -8.151 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.018 -9.985 -8.632 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.080 -12.186 -9.947 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.635 -11.195 -9.930 1.00 0.00 H new ATOM 437 N ASP A 29 5.123 -10.844 -5.966 1.00 0.00 N ATOM 438 CA ASP A 29 5.652 -10.218 -4.761 1.00 0.00 C ATOM 439 C ASP A 29 5.210 -8.758 -4.681 1.00 0.00 C ATOM 440 O ASP A 29 5.581 -7.948 -5.531 1.00 0.00 O ATOM 441 CB ASP A 29 7.180 -10.300 -4.749 1.00 0.00 C ATOM 442 CG ASP A 29 7.706 -11.173 -3.627 1.00 0.00 C ATOM 443 OD1 ASP A 29 6.899 -11.904 -3.016 1.00 0.00 O ATOM 444 OD2 ASP A 29 8.925 -11.125 -3.360 1.00 0.00 O ATOM 0 H ASP A 29 5.833 -11.132 -6.639 1.00 0.00 H new ATOM 0 HA ASP A 29 5.261 -10.752 -3.895 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.527 -10.694 -5.704 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.594 -9.297 -4.649 1.00 0.00 H new ATOM 449 N PRO A 30 4.403 -8.397 -3.668 1.00 0.00 N ATOM 450 CA PRO A 30 3.913 -7.026 -3.512 1.00 0.00 C ATOM 451 C PRO A 30 5.045 -6.007 -3.498 1.00 0.00 C ATOM 452 O PRO A 30 4.908 -4.911 -4.041 1.00 0.00 O ATOM 453 CB PRO A 30 3.191 -7.046 -2.165 1.00 0.00 C ATOM 454 CG PRO A 30 2.817 -8.474 -1.953 1.00 0.00 C ATOM 455 CD PRO A 30 3.900 -9.288 -2.606 1.00 0.00 C ATOM 0 HA PRO A 30 3.272 -6.729 -4.342 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.837 -6.683 -1.365 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.310 -6.404 -2.179 1.00 0.00 H new ATOM 0 HG2 PRO A 30 2.743 -8.704 -0.890 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.845 -8.692 -2.395 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.685 -9.553 -1.898 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.511 -10.221 -3.015 1.00 0.00 H new ATOM 463 N LYS A 31 6.172 -6.378 -2.895 1.00 0.00 N ATOM 464 CA LYS A 31 7.331 -5.492 -2.830 1.00 0.00 C ATOM 465 C LYS A 31 7.607 -4.866 -4.193 1.00 0.00 C ATOM 466 O LYS A 31 7.813 -3.657 -4.305 1.00 0.00 O ATOM 467 CB LYS A 31 8.559 -6.256 -2.339 1.00 0.00 C ATOM 468 CG LYS A 31 9.117 -5.728 -1.027 1.00 0.00 C ATOM 469 CD LYS A 31 10.048 -4.547 -1.253 1.00 0.00 C ATOM 470 CE LYS A 31 11.407 -4.779 -0.614 1.00 0.00 C ATOM 471 NZ LYS A 31 12.117 -5.939 -1.222 1.00 0.00 N ATOM 0 H LYS A 31 6.307 -7.284 -2.446 1.00 0.00 H new ATOM 0 HA LYS A 31 7.111 -4.693 -2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.298 -7.307 -2.217 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.336 -6.207 -3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.296 -5.426 -0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.655 -6.524 -0.513 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.172 -4.379 -2.323 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.599 -3.644 -0.839 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.017 -3.882 -0.723 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.281 -4.951 0.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.140 -5.841 -1.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.781 -6.820 -0.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.926 -5.966 -2.244 1.00 0.00 H new ATOM 485 N ASP A 32 7.561 -5.691 -5.234 1.00 0.00 N ATOM 486 CA ASP A 32 7.741 -5.203 -6.592 1.00 0.00 C ATOM 487 C ASP A 32 6.588 -4.277 -6.960 1.00 0.00 C ATOM 488 O ASP A 32 6.785 -3.233 -7.584 1.00 0.00 O ATOM 489 CB ASP A 32 7.814 -6.371 -7.576 1.00 0.00 C ATOM 490 CG ASP A 32 9.114 -6.392 -8.356 1.00 0.00 C ATOM 491 OD1 ASP A 32 9.599 -5.304 -8.729 1.00 0.00 O ATOM 492 OD2 ASP A 32 9.649 -7.496 -8.590 1.00 0.00 O ATOM 0 H ASP A 32 7.401 -6.696 -5.162 1.00 0.00 H new ATOM 0 HA ASP A 32 8.678 -4.649 -6.647 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.706 -7.309 -7.031 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.977 -6.309 -8.272 1.00 0.00 H new ATOM 497 N VAL A 33 5.386 -4.654 -6.532 1.00 0.00 N ATOM 498 CA VAL A 33 4.204 -3.842 -6.777 1.00 0.00 C ATOM 499 C VAL A 33 4.383 -2.459 -6.170 1.00 0.00 C ATOM 500 O VAL A 33 4.094 -1.451 -6.810 1.00 0.00 O ATOM 501 CB VAL A 33 2.931 -4.485 -6.196 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.716 -3.607 -6.474 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.734 -5.886 -6.758 1.00 0.00 C ATOM 0 H VAL A 33 5.208 -5.515 -6.015 1.00 0.00 H new ATOM 0 HA VAL A 33 4.086 -3.766 -7.858 1.00 0.00 H new ATOM 0 HB VAL A 33 3.047 -4.570 -5.116 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.825 -4.076 -6.057 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.861 -2.629 -6.014 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.593 -3.487 -7.550 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.830 -6.324 -6.336 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.639 -5.833 -7.843 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.592 -6.506 -6.499 1.00 0.00 H new ATOM 513 N LEU A 34 4.881 -2.416 -4.935 1.00 0.00 N ATOM 514 CA LEU A 34 5.117 -1.147 -4.251 1.00 0.00 C ATOM 515 C LEU A 34 5.897 -0.203 -5.153 1.00 0.00 C ATOM 516 O LEU A 34 5.581 0.982 -5.253 1.00 0.00 O ATOM 517 CB LEU A 34 5.883 -1.370 -2.945 1.00 0.00 C ATOM 518 CG LEU A 34 5.020 -1.766 -1.743 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.261 -0.561 -1.210 1.00 0.00 C ATOM 520 CD2 LEU A 34 4.056 -2.874 -2.119 1.00 0.00 C ATOM 0 H LEU A 34 5.128 -3.242 -4.390 1.00 0.00 H new ATOM 0 HA LEU A 34 4.151 -0.700 -4.015 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.629 -2.148 -3.108 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.424 -0.456 -2.699 1.00 0.00 H new ATOM 0 HG LEU A 34 5.679 -2.135 -0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.654 -0.862 -0.356 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.969 0.207 -0.899 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.615 -0.163 -1.992 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.452 -3.141 -1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.405 -2.532 -2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.617 -3.747 -2.453 1.00 0.00 H new ATOM 532 N ASP A 35 6.900 -0.747 -5.834 1.00 0.00 N ATOM 533 CA ASP A 35 7.688 0.040 -6.766 1.00 0.00 C ATOM 534 C ASP A 35 6.774 0.652 -7.820 1.00 0.00 C ATOM 535 O ASP A 35 6.989 1.775 -8.273 1.00 0.00 O ATOM 536 CB ASP A 35 8.756 -0.830 -7.434 1.00 0.00 C ATOM 537 CG ASP A 35 9.992 -0.038 -7.815 1.00 0.00 C ATOM 538 OD1 ASP A 35 9.923 1.208 -7.815 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.029 -0.667 -8.114 1.00 0.00 O ATOM 0 H ASP A 35 7.183 -1.724 -5.757 1.00 0.00 H new ATOM 0 HA ASP A 35 8.189 0.838 -6.218 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.039 -1.637 -6.758 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.336 -1.295 -8.326 1.00 0.00 H new ATOM 544 N ASP A 36 5.730 -0.093 -8.178 1.00 0.00 N ATOM 545 CA ASP A 36 4.751 0.373 -9.153 1.00 0.00 C ATOM 546 C ASP A 36 3.715 1.274 -8.485 1.00 0.00 C ATOM 547 O ASP A 36 3.355 2.324 -9.017 1.00 0.00 O ATOM 548 CB ASP A 36 4.053 -0.819 -9.813 1.00 0.00 C ATOM 549 CG ASP A 36 4.431 -0.976 -11.273 1.00 0.00 C ATOM 550 OD1 ASP A 36 4.022 -0.122 -12.087 1.00 0.00 O ATOM 551 OD2 ASP A 36 5.136 -1.953 -11.602 1.00 0.00 O ATOM 0 H ASP A 36 5.542 -1.024 -7.805 1.00 0.00 H new ATOM 0 HA ASP A 36 5.275 0.948 -9.917 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.310 -1.731 -9.274 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.973 -0.695 -9.732 1.00 0.00 H new ATOM 556 N LEU A 37 3.250 0.857 -7.309 1.00 0.00 N ATOM 557 CA LEU A 37 2.264 1.623 -6.549 1.00 0.00 C ATOM 558 C LEU A 37 2.666 3.091 -6.471 1.00 0.00 C ATOM 559 O LEU A 37 1.869 3.983 -6.761 1.00 0.00 O ATOM 560 CB LEU A 37 2.126 1.048 -5.139 1.00 0.00 C ATOM 561 CG LEU A 37 1.171 -0.144 -5.011 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.792 -1.242 -4.162 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.156 0.301 -4.416 1.00 0.00 C ATOM 0 H LEU A 37 3.542 -0.011 -6.860 1.00 0.00 H new ATOM 0 HA LEU A 37 1.305 1.552 -7.062 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.112 0.742 -4.791 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.784 1.840 -4.473 1.00 0.00 H new ATOM 0 HG LEU A 37 0.988 -0.545 -6.008 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.097 -2.078 -4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.718 -1.581 -4.626 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.006 -0.854 -3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.823 -0.557 -4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.013 0.727 -3.427 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.611 1.052 -5.062 1.00 0.00 H new ATOM 575 N GLY A 38 3.913 3.332 -6.084 1.00 0.00 N ATOM 576 CA GLY A 38 4.414 4.689 -5.995 1.00 0.00 C ATOM 577 C GLY A 38 4.231 5.296 -4.617 1.00 0.00 C ATOM 578 O GLY A 38 3.603 6.344 -4.473 1.00 0.00 O ATOM 0 H GLY A 38 4.587 2.610 -5.830 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.473 4.698 -6.253 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.902 5.309 -6.731 1.00 0.00 H new ATOM 582 N LEU A 39 4.802 4.649 -3.608 1.00 0.00 N ATOM 583 CA LEU A 39 4.699 5.131 -2.236 1.00 0.00 C ATOM 584 C LEU A 39 6.078 5.469 -1.674 1.00 0.00 C ATOM 585 O LEU A 39 6.969 4.622 -1.641 1.00 0.00 O ATOM 586 CB LEU A 39 4.014 4.081 -1.360 1.00 0.00 C ATOM 587 CG LEU A 39 3.005 3.194 -2.092 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.720 2.109 -2.881 1.00 0.00 C ATOM 589 CD2 LEU A 39 2.021 2.581 -1.112 1.00 0.00 C ATOM 0 H LEU A 39 5.341 3.790 -3.714 1.00 0.00 H new ATOM 0 HA LEU A 39 4.098 6.040 -2.236 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.779 3.445 -0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.504 4.588 -0.541 1.00 0.00 H new ATOM 0 HG LEU A 39 2.448 3.816 -2.792 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.985 1.489 -3.395 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.383 2.569 -3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.305 1.490 -2.201 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.312 1.954 -1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.561 1.974 -0.385 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.482 3.374 -0.594 1.00 0.00 H new ATOM 601 N LYS A 40 6.247 6.716 -1.245 1.00 0.00 N ATOM 602 CA LYS A 40 7.523 7.172 -0.701 1.00 0.00 C ATOM 603 C LYS A 40 7.719 6.688 0.732 1.00 0.00 C ATOM 604 O LYS A 40 6.753 6.444 1.455 1.00 0.00 O ATOM 605 CB LYS A 40 7.601 8.700 -0.747 1.00 0.00 C ATOM 606 CG LYS A 40 7.912 9.251 -2.128 1.00 0.00 C ATOM 607 CD LYS A 40 6.673 9.284 -3.008 1.00 0.00 C ATOM 608 CE LYS A 40 6.866 10.199 -4.208 1.00 0.00 C ATOM 609 NZ LYS A 40 7.165 9.434 -5.449 1.00 0.00 N ATOM 0 H LYS A 40 5.517 7.429 -1.263 1.00 0.00 H new ATOM 0 HA LYS A 40 8.318 6.750 -1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.653 9.114 -0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.367 9.038 -0.049 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.321 10.257 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.679 8.638 -2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.442 8.276 -3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.819 9.625 -2.423 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.966 10.796 -4.358 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.680 10.895 -4.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.289 10.095 -6.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.038 8.884 -5.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 6.377 8.788 -5.657 1.00 0.00 H new ATOM 623 N ARG A 41 8.980 6.559 1.137 1.00 0.00 N ATOM 624 CA ARG A 41 9.313 6.108 2.484 1.00 0.00 C ATOM 625 C ARG A 41 8.772 4.706 2.742 1.00 0.00 C ATOM 626 O ARG A 41 7.646 4.385 2.364 1.00 0.00 O ATOM 627 CB ARG A 41 8.756 7.081 3.526 1.00 0.00 C ATOM 628 CG ARG A 41 9.319 8.490 3.410 1.00 0.00 C ATOM 629 CD ARG A 41 10.661 8.616 4.112 1.00 0.00 C ATOM 630 NE ARG A 41 11.781 8.435 3.190 1.00 0.00 N ATOM 631 CZ ARG A 41 13.055 8.565 3.545 1.00 0.00 C ATOM 632 NH1 ARG A 41 13.370 8.877 4.795 1.00 0.00 N ATOM 633 NH2 ARG A 41 14.016 8.386 2.648 1.00 0.00 N ATOM 0 H ARG A 41 9.789 6.761 0.550 1.00 0.00 H new ATOM 0 HA ARG A 41 10.399 6.079 2.568 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.671 7.123 3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.970 6.694 4.522 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.432 8.752 2.358 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.614 9.201 3.841 1.00 0.00 H new ATOM 0 HD2 ARG A 41 10.733 9.597 4.582 1.00 0.00 H new ATOM 0 HD3 ARG A 41 10.724 7.875 4.909 1.00 0.00 H new ATOM 0 HE ARG A 41 11.573 8.196 2.221 1.00 0.00 H new ATOM 0 HH11 ARG A 41 12.634 9.018 5.487 1.00 0.00 H new ATOM 0 HH12 ARG A 41 14.349 8.976 5.065 1.00 0.00 H new ATOM 0 HH21 ARG A 41 13.777 8.148 1.685 1.00 0.00 H new ATOM 0 HH22 ARG A 41 14.994 8.486 2.921 1.00 0.00 H new ATOM 647 N TYR A 42 9.582 3.873 3.389 1.00 0.00 N ATOM 648 CA TYR A 42 9.179 2.507 3.702 1.00 0.00 C ATOM 649 C TYR A 42 8.175 2.481 4.849 1.00 0.00 C ATOM 650 O TYR A 42 7.430 1.513 5.010 1.00 0.00 O ATOM 651 CB TYR A 42 10.401 1.658 4.056 1.00 0.00 C ATOM 652 CG TYR A 42 10.333 0.247 3.518 1.00 0.00 C ATOM 653 CD1 TYR A 42 9.345 -0.633 3.943 1.00 0.00 C ATOM 654 CD2 TYR A 42 11.255 -0.205 2.582 1.00 0.00 C ATOM 655 CE1 TYR A 42 9.280 -1.923 3.452 1.00 0.00 C ATOM 656 CE2 TYR A 42 11.196 -1.493 2.087 1.00 0.00 C ATOM 657 CZ TYR A 42 10.207 -2.347 2.525 1.00 0.00 C ATOM 658 OH TYR A 42 10.145 -3.632 2.034 1.00 0.00 O ATOM 0 H TYR A 42 10.520 4.120 3.706 1.00 0.00 H new ATOM 0 HA TYR A 42 8.700 2.088 2.817 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.296 2.144 3.667 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.505 1.620 5.140 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.616 -0.303 4.669 1.00 0.00 H new ATOM 0 HD2 TYR A 42 12.031 0.462 2.236 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.507 -2.595 3.793 1.00 0.00 H new ATOM 0 HE2 TYR A 42 11.921 -1.829 1.361 1.00 0.00 H new ATOM 0 HH TYR A 42 9.214 -3.938 2.034 1.00 0.00 H new ATOM 668 N CYS A 43 8.148 3.553 5.639 1.00 0.00 N ATOM 669 CA CYS A 43 7.223 3.653 6.762 1.00 0.00 C ATOM 670 C CYS A 43 5.807 3.280 6.337 1.00 0.00 C ATOM 671 O CYS A 43 5.004 2.817 7.147 1.00 0.00 O ATOM 672 CB CYS A 43 7.239 5.070 7.335 1.00 0.00 C ATOM 673 SG CYS A 43 6.873 6.361 6.123 1.00 0.00 S ATOM 0 H CYS A 43 8.756 4.363 5.521 1.00 0.00 H new ATOM 0 HA CYS A 43 7.547 2.952 7.531 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.512 5.131 8.145 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.219 5.263 7.771 1.00 0.00 H new ATOM 0 HG CYS A 43 5.962 5.937 5.299 1.00 0.00 H new ATOM 678 N CYS A 44 5.512 3.477 5.056 1.00 0.00 N ATOM 679 CA CYS A 44 4.198 3.157 4.514 1.00 0.00 C ATOM 680 C CYS A 44 4.136 1.699 4.069 1.00 0.00 C ATOM 681 O CYS A 44 3.355 0.911 4.600 1.00 0.00 O ATOM 682 CB CYS A 44 3.866 4.077 3.332 1.00 0.00 C ATOM 683 SG CYS A 44 4.499 5.763 3.499 1.00 0.00 S ATOM 0 H CYS A 44 6.167 3.858 4.373 1.00 0.00 H new ATOM 0 HA CYS A 44 3.461 3.313 5.302 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.271 3.638 2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.783 4.118 3.212 1.00 0.00 H new ATOM 0 HG CYS A 44 5.447 5.959 2.631 1.00 0.00 H new ATOM 688 N ARG A 45 4.970 1.345 3.094 1.00 0.00 N ATOM 689 CA ARG A 45 4.995 -0.015 2.558 1.00 0.00 C ATOM 690 C ARG A 45 4.960 -1.059 3.671 1.00 0.00 C ATOM 691 O ARG A 45 4.115 -1.952 3.658 1.00 0.00 O ATOM 692 CB ARG A 45 6.240 -0.230 1.697 1.00 0.00 C ATOM 693 CG ARG A 45 6.388 0.781 0.571 1.00 0.00 C ATOM 694 CD ARG A 45 7.680 1.571 0.689 1.00 0.00 C ATOM 695 NE ARG A 45 8.234 1.912 -0.619 1.00 0.00 N ATOM 696 CZ ARG A 45 9.506 2.240 -0.818 1.00 0.00 C ATOM 697 NH1 ARG A 45 10.354 2.273 0.202 1.00 0.00 N ATOM 698 NH2 ARG A 45 9.933 2.536 -2.038 1.00 0.00 N ATOM 0 H ARG A 45 5.638 1.981 2.658 1.00 0.00 H new ATOM 0 HA ARG A 45 4.103 -0.137 1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.123 -0.183 2.334 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.207 -1.233 1.271 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.365 0.263 -0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.540 1.466 0.584 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.496 2.485 1.254 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.410 0.990 1.252 1.00 0.00 H new ATOM 0 HE ARG A 45 7.609 1.897 -1.425 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.030 2.046 1.142 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.330 2.525 0.046 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.285 2.512 -2.825 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.910 2.788 -2.189 1.00 0.00 H new ATOM 712 N ARG A 46 5.883 -0.942 4.630 1.00 0.00 N ATOM 713 CA ARG A 46 5.975 -1.890 5.747 1.00 0.00 C ATOM 714 C ARG A 46 4.598 -2.315 6.241 1.00 0.00 C ATOM 715 O ARG A 46 4.345 -3.498 6.470 1.00 0.00 O ATOM 716 CB ARG A 46 6.761 -1.274 6.905 1.00 0.00 C ATOM 717 CG ARG A 46 6.046 -0.111 7.572 1.00 0.00 C ATOM 718 CD ARG A 46 6.955 0.609 8.556 1.00 0.00 C ATOM 719 NE ARG A 46 6.232 1.608 9.338 1.00 0.00 N ATOM 720 CZ ARG A 46 5.443 1.309 10.364 1.00 0.00 C ATOM 721 NH1 ARG A 46 5.272 0.044 10.726 1.00 0.00 N ATOM 722 NH2 ARG A 46 4.821 2.273 11.027 1.00 0.00 N ATOM 0 H ARG A 46 6.580 -0.198 4.656 1.00 0.00 H new ATOM 0 HA ARG A 46 6.495 -2.774 5.379 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.958 -2.045 7.650 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.728 -0.932 6.536 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.702 0.591 6.812 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.161 -0.477 8.093 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.410 -0.118 9.229 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.767 1.092 8.013 1.00 0.00 H new ATOM 0 HE ARG A 46 6.339 2.590 9.082 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.747 -0.701 10.216 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.666 -0.183 11.514 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.948 3.246 10.750 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.216 2.042 11.815 1.00 0.00 H new ATOM 736 N MET A 47 3.709 -1.343 6.390 1.00 0.00 N ATOM 737 CA MET A 47 2.353 -1.617 6.831 1.00 0.00 C ATOM 738 C MET A 47 1.512 -2.137 5.673 1.00 0.00 C ATOM 739 O MET A 47 0.661 -3.010 5.845 1.00 0.00 O ATOM 740 CB MET A 47 1.712 -0.353 7.399 1.00 0.00 C ATOM 741 CG MET A 47 2.577 0.372 8.417 1.00 0.00 C ATOM 742 SD MET A 47 1.783 1.851 9.079 1.00 0.00 S ATOM 743 CE MET A 47 0.864 2.422 7.649 1.00 0.00 C ATOM 0 H MET A 47 3.905 -0.358 6.211 1.00 0.00 H new ATOM 0 HA MET A 47 2.396 -2.377 7.611 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.486 0.328 6.579 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.763 -0.617 7.865 1.00 0.00 H new ATOM 0 HG2 MET A 47 2.812 -0.307 9.237 1.00 0.00 H new ATOM 0 HG3 MET A 47 3.523 0.650 7.952 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.557 3.456 7.803 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.495 2.359 6.762 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.019 1.798 7.511 1.00 0.00 H new ATOM 753 N LEU A 48 1.762 -1.587 4.489 1.00 0.00 N ATOM 754 CA LEU A 48 1.017 -1.962 3.295 1.00 0.00 C ATOM 755 C LEU A 48 1.400 -3.354 2.803 1.00 0.00 C ATOM 756 O LEU A 48 0.590 -4.280 2.852 1.00 0.00 O ATOM 757 CB LEU A 48 1.252 -0.941 2.181 1.00 0.00 C ATOM 758 CG LEU A 48 1.076 0.518 2.595 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.887 1.432 1.692 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.392 0.907 2.568 1.00 0.00 C ATOM 0 H LEU A 48 2.478 -0.878 4.332 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.040 -1.976 3.562 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.262 -1.074 1.794 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.566 -1.156 1.361 1.00 0.00 H new ATOM 0 HG LEU A 48 1.443 0.631 3.615 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.748 2.467 2.003 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.943 1.170 1.763 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.553 1.315 0.661 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.498 1.950 2.866 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.785 0.776 1.560 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.949 0.274 3.259 1.00 0.00 H new ATOM 772 N ILE A 49 2.632 -3.495 2.306 1.00 0.00 N ATOM 773 CA ILE A 49 3.100 -4.778 1.768 1.00 0.00 C ATOM 774 C ILE A 49 2.661 -5.951 2.639 1.00 0.00 C ATOM 775 O ILE A 49 2.431 -7.054 2.145 1.00 0.00 O ATOM 776 CB ILE A 49 4.633 -4.819 1.621 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.308 -4.187 2.837 1.00 0.00 C ATOM 778 CG2 ILE A 49 5.064 -4.113 0.344 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.467 -4.996 3.375 1.00 0.00 C ATOM 0 H ILE A 49 3.320 -2.743 2.264 1.00 0.00 H new ATOM 0 HA ILE A 49 2.645 -4.870 0.782 1.00 0.00 H new ATOM 0 HB ILE A 49 4.944 -5.862 1.561 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.664 -3.192 2.568 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.568 -4.058 3.627 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.150 -4.151 0.256 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.612 -4.608 -0.516 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.739 -3.073 0.376 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.897 -4.486 4.237 1.00 0.00 H new ATOM 0 HD12 ILE A 49 6.114 -5.982 3.675 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.227 -5.103 2.601 1.00 0.00 H new ATOM 791 N SER A 50 2.533 -5.698 3.935 1.00 0.00 N ATOM 792 CA SER A 50 2.121 -6.732 4.875 1.00 0.00 C ATOM 793 C SER A 50 0.602 -6.886 4.896 1.00 0.00 C ATOM 794 O SER A 50 0.065 -7.885 4.419 1.00 0.00 O ATOM 795 CB SER A 50 2.632 -6.404 6.281 1.00 0.00 C ATOM 796 OG SER A 50 3.067 -7.574 6.951 1.00 0.00 O ATOM 0 H SER A 50 2.708 -4.787 4.359 1.00 0.00 H new ATOM 0 HA SER A 50 2.555 -7.676 4.546 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.454 -5.692 6.215 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.840 -5.925 6.857 1.00 0.00 H new ATOM 0 HG SER A 50 3.390 -7.338 7.846 1.00 0.00 H new ATOM 802 N HIS A 51 -0.085 -5.900 5.466 1.00 0.00 N ATOM 803 CA HIS A 51 -1.540 -5.943 5.570 1.00 0.00 C ATOM 804 C HIS A 51 -2.216 -5.362 4.330 1.00 0.00 C ATOM 805 O HIS A 51 -2.751 -6.100 3.503 1.00 0.00 O ATOM 806 CB HIS A 51 -2.003 -5.188 6.820 1.00 0.00 C ATOM 807 CG HIS A 51 -2.911 -5.988 7.700 1.00 0.00 C ATOM 808 ND1 HIS A 51 -2.415 -6.813 8.682 1.00 0.00 N ATOM 809 CD2 HIS A 51 -4.265 -6.055 7.707 1.00 0.00 C ATOM 810 CE1 HIS A 51 -3.469 -7.360 9.261 1.00 0.00 C ATOM 811 NE2 HIS A 51 -4.610 -6.930 8.704 1.00 0.00 N ATOM 0 H HIS A 51 0.342 -5.063 5.862 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.832 -6.990 5.648 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.129 -4.883 7.395 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -2.517 -4.277 6.514 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.941 -5.522 7.054 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -3.418 -8.064 10.079 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -5.556 -7.202 8.971 1.00 0.00 H new ATOM 819 N VAL A 52 -2.233 -4.030 4.235 1.00 0.00 N ATOM 820 CA VAL A 52 -2.873 -3.333 3.118 1.00 0.00 C ATOM 821 C VAL A 52 -4.197 -3.992 2.726 1.00 0.00 C ATOM 822 O VAL A 52 -4.572 -4.008 1.555 1.00 0.00 O ATOM 823 CB VAL A 52 -1.949 -3.268 1.886 1.00 0.00 C ATOM 824 CG1 VAL A 52 -1.760 -4.648 1.279 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.493 -2.284 0.862 1.00 0.00 C ATOM 0 H VAL A 52 -1.807 -3.410 4.924 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.074 -2.318 3.461 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.970 -2.911 2.207 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.104 -4.577 0.411 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.313 -5.313 2.018 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.727 -5.046 0.972 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.828 -2.252 -0.001 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.485 -2.602 0.543 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.556 -1.292 1.309 1.00 0.00 H new