USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 350 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 25 TYR OH : rot 180:sc= -0.317 USER MOD Set 1.2: A 29 THR OG1 : rot -132:sc= 1.12 USER MOD Set 1.3: A 31 THR OG1 : rot 180:sc= 0.968 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.664 K(o=0.66,f=-4.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -169:sc= -0.037 (180deg=-0.256) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc=-0.00378 K(o=-0.0038,f=-1.5!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 164:sc= -0.283 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 70:sc= -0.538 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.73 X(o=-1.7,f=-1.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 169:sc= -0.0364 (180deg=-0.211) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.182 1.466 2.669 1.00 0.00 N ATOM 61 CA VAL A 4 7.852 0.926 1.345 1.00 0.00 C ATOM 62 C VAL A 4 9.120 0.428 0.656 1.00 0.00 C ATOM 63 O VAL A 4 10.208 0.972 0.854 1.00 0.00 O ATOM 64 CB VAL A 4 7.111 1.960 0.447 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.698 1.331 -0.873 1.00 0.00 C ATOM 66 CG2 VAL A 4 5.887 2.521 1.167 1.00 0.00 C ATOM 0 HA VAL A 4 7.167 0.092 1.494 1.00 0.00 H new ATOM 0 HB VAL A 4 7.800 2.779 0.240 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.182 2.072 -1.484 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.584 0.979 -1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.031 0.490 -0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.384 3.241 0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.202 1.708 1.407 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.200 3.015 2.087 1.00 0.00 H new ATOM 76 N LYS A 5 8.993 -0.627 -0.131 1.00 0.00 N ATOM 77 CA LYS A 5 10.151 -1.183 -0.803 1.00 0.00 C ATOM 78 C LYS A 5 10.043 -1.088 -2.315 1.00 0.00 C ATOM 79 O LYS A 5 10.467 -0.103 -2.914 1.00 0.00 O ATOM 80 CB LYS A 5 10.352 -2.642 -0.384 1.00 0.00 C ATOM 81 CG LYS A 5 11.469 -2.857 0.626 1.00 0.00 C ATOM 82 CD LYS A 5 12.814 -2.401 0.088 1.00 0.00 C ATOM 83 CE LYS A 5 13.859 -2.298 1.192 1.00 0.00 C ATOM 84 NZ LYS A 5 15.199 -1.932 0.662 1.00 0.00 N ATOM 0 H LYS A 5 8.113 -1.108 -0.318 1.00 0.00 H new ATOM 0 HA LYS A 5 11.015 -0.590 -0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.420 -3.018 0.038 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.563 -3.237 -1.273 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.240 -2.312 1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.522 -3.913 0.889 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.157 -3.101 -0.673 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.702 -1.432 -0.398 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.542 -1.553 1.922 1.00 0.00 H new ATOM 0 HE3 LYS A 5 13.925 -3.251 1.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.879 -1.873 1.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 15.514 -2.656 -0.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 15.143 -1.011 0.183 1.00 0.00 H new ATOM 98 N TYR A 6 9.509 -2.131 -2.932 1.00 0.00 N ATOM 99 CA TYR A 6 9.393 -2.177 -4.381 1.00 0.00 C ATOM 100 C TYR A 6 8.083 -1.569 -4.872 1.00 0.00 C ATOM 101 O TYR A 6 7.053 -1.665 -4.208 1.00 0.00 O ATOM 102 CB TYR A 6 9.526 -3.619 -4.877 1.00 0.00 C ATOM 103 CG TYR A 6 10.675 -4.377 -4.235 1.00 0.00 C ATOM 104 CD1 TYR A 6 10.523 -5.022 -3.011 1.00 0.00 C ATOM 105 CD2 TYR A 6 11.921 -4.436 -4.851 1.00 0.00 C ATOM 106 CE1 TYR A 6 11.570 -5.705 -2.427 1.00 0.00 C ATOM 107 CE2 TYR A 6 12.971 -5.117 -4.270 1.00 0.00 C ATOM 108 CZ TYR A 6 12.792 -5.749 -3.061 1.00 0.00 C ATOM 109 OH TYR A 6 13.838 -6.431 -2.489 1.00 0.00 O ATOM 0 H TYR A 6 9.149 -2.956 -2.452 1.00 0.00 H new ATOM 0 HA TYR A 6 10.205 -1.577 -4.792 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.595 -4.150 -4.679 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.665 -3.612 -5.958 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.567 -4.987 -2.509 1.00 0.00 H new ATOM 0 HD2 TYR A 6 12.069 -3.941 -5.799 1.00 0.00 H new ATOM 0 HE1 TYR A 6 11.432 -6.202 -1.478 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.931 -5.154 -4.763 1.00 0.00 H new ATOM 0 HH TYR A 6 14.627 -6.364 -3.066 1.00 0.00 H new ATOM 119 N GLY A 7 8.151 -0.949 -6.043 1.00 0.00 N ATOM 120 CA GLY A 7 6.998 -0.315 -6.658 1.00 0.00 C ATOM 121 C GLY A 7 7.310 1.090 -7.111 1.00 0.00 C ATOM 122 O GLY A 7 8.386 1.620 -6.832 1.00 0.00 O ATOM 0 H GLY A 7 9.008 -0.873 -6.591 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.669 -0.908 -7.511 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.172 -0.293 -5.947 1.00 0.00 H new ATOM 126 N ASN A 8 6.369 1.673 -7.839 1.00 0.00 N ATOM 127 CA ASN A 8 6.511 3.032 -8.391 1.00 0.00 C ATOM 128 C ASN A 8 6.773 4.124 -7.345 1.00 0.00 C ATOM 129 O ASN A 8 7.092 5.259 -7.706 1.00 0.00 O ATOM 130 CB ASN A 8 5.328 3.395 -9.301 1.00 0.00 C ATOM 131 CG ASN A 8 4.024 3.643 -8.578 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.807 3.184 -7.455 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.129 4.351 -9.250 1.00 0.00 N ATOM 0 H ASN A 8 5.482 1.226 -8.069 1.00 0.00 H new ATOM 0 HA ASN A 8 7.418 2.999 -8.995 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.587 4.288 -9.871 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.181 2.589 -10.020 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.214 4.537 -8.840 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.355 4.710 -10.177 1.00 0.00 H new ATOM 184 N TYR A 13 6.918 6.227 3.823 1.00 0.00 N ATOM 185 CA TYR A 13 6.237 5.130 4.489 1.00 0.00 C ATOM 186 C TYR A 13 4.759 5.080 4.139 1.00 0.00 C ATOM 187 O TYR A 13 4.178 6.068 3.677 1.00 0.00 O ATOM 188 CB TYR A 13 6.443 5.180 5.996 1.00 0.00 C ATOM 189 CG TYR A 13 6.335 6.547 6.594 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.212 7.329 6.390 1.00 0.00 C ATOM 191 CD2 TYR A 13 7.351 7.036 7.386 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.109 8.576 6.963 1.00 0.00 C ATOM 193 CE2 TYR A 13 7.263 8.282 7.960 1.00 0.00 C ATOM 194 CZ TYR A 13 6.136 9.048 7.749 1.00 0.00 C ATOM 195 OH TYR A 13 6.037 10.284 8.330 1.00 0.00 O ATOM 0 HA TYR A 13 6.687 4.208 4.121 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.708 4.530 6.472 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.427 4.773 6.229 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.407 6.957 5.774 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.229 6.432 7.558 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.229 9.180 6.797 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.070 8.658 8.571 1.00 0.00 H new ATOM 0 HH TYR A 13 6.846 10.465 8.853 1.00 0.00 H new ATOM 205 N CYS A 14 4.169 3.911 4.353 1.00 0.00 N ATOM 206 CA CYS A 14 2.763 3.679 4.058 1.00 0.00 C ATOM 207 C CYS A 14 1.875 4.744 4.684 1.00 0.00 C ATOM 208 O CYS A 14 2.109 5.179 5.815 1.00 0.00 O ATOM 209 CB CYS A 14 2.339 2.302 4.563 1.00 0.00 C ATOM 210 SG CYS A 14 3.279 0.914 3.851 1.00 0.00 S ATOM 0 H CYS A 14 4.652 3.098 4.736 1.00 0.00 H new ATOM 0 HA CYS A 14 2.643 3.728 2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.446 2.278 5.648 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.281 2.158 4.343 1.00 0.00 H new ATOM 215 N LYS A 15 0.852 5.143 3.947 1.00 0.00 N ATOM 216 CA LYS A 15 -0.094 6.144 4.415 1.00 0.00 C ATOM 217 C LYS A 15 -1.188 5.447 5.207 1.00 0.00 C ATOM 218 O LYS A 15 -2.006 4.724 4.638 1.00 0.00 O ATOM 219 CB LYS A 15 -0.694 6.888 3.220 1.00 0.00 C ATOM 220 CG LYS A 15 -0.953 8.373 3.460 1.00 0.00 C ATOM 221 CD LYS A 15 -1.876 8.611 4.644 1.00 0.00 C ATOM 222 CE LYS A 15 -2.184 10.090 4.825 1.00 0.00 C ATOM 223 NZ LYS A 15 -0.950 10.909 4.955 1.00 0.00 N ATOM 0 H LYS A 15 0.654 4.785 3.013 1.00 0.00 H new ATOM 0 HA LYS A 15 0.412 6.869 5.053 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.021 6.783 2.369 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.634 6.409 2.945 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.005 8.882 3.633 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.393 8.813 2.565 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.805 8.060 4.498 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.414 8.221 5.551 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.766 10.445 3.974 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.802 10.225 5.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.202 11.871 5.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.319 10.476 5.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.465 10.954 4.036 1.00 0.00 H new ATOM 237 N PHE A 16 -1.186 5.643 6.517 1.00 0.00 N ATOM 238 CA PHE A 16 -2.171 5.009 7.384 1.00 0.00 C ATOM 239 C PHE A 16 -3.045 6.043 8.077 1.00 0.00 C ATOM 240 O PHE A 16 -2.546 6.893 8.818 1.00 0.00 O ATOM 241 CB PHE A 16 -1.480 4.142 8.438 1.00 0.00 C ATOM 242 CG PHE A 16 -0.791 2.934 7.870 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.180 2.407 6.649 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.231 2.317 8.563 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.560 1.291 6.127 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.858 1.199 8.054 1.00 0.00 C ATOM 247 CZ PHE A 16 0.465 0.679 6.831 1.00 0.00 C ATOM 0 H PHE A 16 -0.514 6.236 7.004 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.803 4.382 6.755 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.749 4.749 8.972 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.220 3.817 9.170 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.981 2.877 6.098 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.544 2.715 9.517 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.872 0.895 5.172 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.656 0.728 8.609 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.954 -0.196 6.430 1.00 0.00 H new ATOM 257 N PRO A 17 -4.361 5.976 7.852 1.00 0.00 N ATOM 258 CA PRO A 17 -4.974 4.980 6.983 1.00 0.00 C ATOM 259 C PRO A 17 -5.110 5.462 5.542 1.00 0.00 C ATOM 260 O PRO A 17 -5.270 6.658 5.298 1.00 0.00 O ATOM 261 CB PRO A 17 -6.358 4.788 7.609 1.00 0.00 C ATOM 262 CG PRO A 17 -6.614 6.010 8.463 1.00 0.00 C ATOM 263 CD PRO A 17 -5.369 6.870 8.427 1.00 0.00 C ATOM 0 HA PRO A 17 -4.378 4.070 6.920 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.122 4.686 6.838 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.389 3.880 8.211 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.473 6.566 8.087 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.847 5.718 9.487 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.513 7.761 7.816 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.085 7.209 9.423 1.00 0.00 H new ATOM 271 N PHE A 18 -5.066 4.537 4.586 1.00 0.00 N ATOM 272 CA PHE A 18 -5.211 4.914 3.187 1.00 0.00 C ATOM 273 C PHE A 18 -6.588 4.519 2.680 1.00 0.00 C ATOM 274 O PHE A 18 -7.268 3.694 3.286 1.00 0.00 O ATOM 275 CB PHE A 18 -4.105 4.327 2.298 1.00 0.00 C ATOM 276 CG PHE A 18 -4.059 2.827 2.208 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.449 2.077 3.197 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.612 2.173 1.120 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.389 0.700 3.104 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.559 0.797 1.019 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.945 0.055 2.011 1.00 0.00 C ATOM 0 H PHE A 18 -4.934 3.539 4.752 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.107 5.997 3.129 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.224 4.728 1.292 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.143 4.679 2.670 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.015 2.574 4.052 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.091 2.747 0.340 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.909 0.126 3.883 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.997 0.301 0.166 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.899 -1.021 1.934 1.00 0.00 H new ATOM 291 N LEU A 19 -7.009 5.139 1.585 1.00 0.00 N ATOM 292 CA LEU A 19 -8.326 4.881 1.023 1.00 0.00 C ATOM 293 C LEU A 19 -8.281 3.879 -0.126 1.00 0.00 C ATOM 294 O LEU A 19 -7.663 4.125 -1.164 1.00 0.00 O ATOM 295 CB LEU A 19 -8.944 6.188 0.530 1.00 0.00 C ATOM 296 CG LEU A 19 -10.430 6.112 0.193 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.266 5.929 1.452 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.862 7.353 -0.561 1.00 0.00 C ATOM 0 H LEU A 19 -6.457 5.824 1.069 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.936 4.449 1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.799 6.952 1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.402 6.517 -0.357 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.592 5.243 -0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.321 5.878 1.184 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.973 5.006 1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.103 6.772 2.123 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.924 7.285 -0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.682 8.234 0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.291 7.434 -1.486 1.00 0.00 H new ATOM 310 N PHE A 20 -8.967 2.759 0.059 1.00 0.00 N ATOM 311 CA PHE A 20 -9.048 1.720 -0.958 1.00 0.00 C ATOM 312 C PHE A 20 -10.496 1.287 -1.108 1.00 0.00 C ATOM 313 O PHE A 20 -11.039 0.625 -0.220 1.00 0.00 O ATOM 314 CB PHE A 20 -8.218 0.506 -0.564 1.00 0.00 C ATOM 315 CG PHE A 20 -7.872 -0.389 -1.712 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.315 0.108 -2.875 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.107 -1.746 -1.610 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.002 -0.743 -3.919 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.798 -2.603 -2.644 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.243 -2.100 -3.804 1.00 0.00 C ATOM 0 H PHE A 20 -9.481 2.546 0.914 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.663 2.123 -1.895 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.297 0.846 -0.090 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.766 -0.070 0.181 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.123 1.167 -2.969 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.541 -2.143 -0.704 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.569 -0.347 -4.826 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.989 -3.662 -2.548 1.00 0.00 H new ATOM 0 HZ PHE A 20 -6.998 -2.764 -4.619 1.00 0.00 H new ATOM 330 N ASN A 21 -11.120 1.664 -2.214 1.00 0.00 N ATOM 331 CA ASN A 21 -12.517 1.320 -2.475 1.00 0.00 C ATOM 332 C ASN A 21 -13.432 1.835 -1.366 1.00 0.00 C ATOM 333 O ASN A 21 -14.446 1.212 -1.053 1.00 0.00 O ATOM 334 CB ASN A 21 -12.694 -0.196 -2.625 1.00 0.00 C ATOM 335 CG ASN A 21 -11.982 -0.755 -3.842 1.00 0.00 C ATOM 336 OD1 ASN A 21 -12.275 -0.373 -4.974 1.00 0.00 O ATOM 337 ND2 ASN A 21 -11.051 -1.675 -3.620 1.00 0.00 N ATOM 0 H ASN A 21 -10.680 2.213 -2.953 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.797 1.803 -3.411 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.317 -0.691 -1.730 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.757 -0.428 -2.694 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.549 -2.092 -4.404 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.838 -1.965 -2.666 1.00 0.00 H new ATOM 344 N GLY A 22 -13.077 2.970 -0.780 1.00 0.00 N ATOM 345 CA GLY A 22 -13.891 3.542 0.278 1.00 0.00 C ATOM 346 C GLY A 22 -13.583 2.970 1.651 1.00 0.00 C ATOM 347 O GLY A 22 -14.292 3.251 2.616 1.00 0.00 O ATOM 0 H GLY A 22 -12.242 3.505 -1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.740 4.621 0.300 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.943 3.372 0.049 1.00 0.00 H new ATOM 351 N LYS A 23 -12.531 2.172 1.750 1.00 0.00 N ATOM 352 CA LYS A 23 -12.152 1.570 3.022 1.00 0.00 C ATOM 353 C LYS A 23 -10.768 2.045 3.437 1.00 0.00 C ATOM 354 O LYS A 23 -9.841 2.048 2.626 1.00 0.00 O ATOM 355 CB LYS A 23 -12.179 0.042 2.903 1.00 0.00 C ATOM 356 CG LYS A 23 -12.063 -0.688 4.235 1.00 0.00 C ATOM 357 CD LYS A 23 -12.036 -2.200 4.049 1.00 0.00 C ATOM 358 CE LYS A 23 -13.291 -2.702 3.350 1.00 0.00 C ATOM 359 NZ LYS A 23 -13.255 -4.172 3.125 1.00 0.00 N ATOM 0 H LYS A 23 -11.925 1.926 0.968 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.866 1.876 3.787 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.107 -0.257 2.417 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.362 -0.276 2.255 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.156 -0.368 4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.903 -0.415 4.874 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.158 -2.480 3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.942 -2.685 5.021 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.165 -2.449 3.949 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.402 -2.192 2.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.129 -4.471 2.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.435 -4.412 2.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.176 -4.661 4.039 1.00 0.00 H new ATOM 373 N GLU A 24 -10.633 2.453 4.693 1.00 0.00 N ATOM 374 CA GLU A 24 -9.359 2.938 5.208 1.00 0.00 C ATOM 375 C GLU A 24 -8.572 1.813 5.868 1.00 0.00 C ATOM 376 O GLU A 24 -9.097 1.095 6.719 1.00 0.00 O ATOM 377 CB GLU A 24 -9.579 4.063 6.219 1.00 0.00 C ATOM 378 CG GLU A 24 -10.348 5.245 5.666 1.00 0.00 C ATOM 379 CD GLU A 24 -10.484 6.360 6.674 1.00 0.00 C ATOM 380 OE1 GLU A 24 -9.454 6.932 7.075 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.622 6.667 7.066 1.00 0.00 O ATOM 0 H GLU A 24 -11.392 2.457 5.375 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.787 3.320 4.363 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.115 3.664 7.080 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.610 4.409 6.579 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.842 5.621 4.777 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.340 4.917 5.354 1.00 0.00 H new ATOM 388 N TYR A 25 -7.311 1.665 5.480 1.00 0.00 N ATOM 389 CA TYR A 25 -6.459 0.621 6.050 1.00 0.00 C ATOM 390 C TYR A 25 -5.315 1.218 6.860 1.00 0.00 C ATOM 391 O TYR A 25 -4.589 2.088 6.377 1.00 0.00 O ATOM 392 CB TYR A 25 -5.861 -0.271 4.961 1.00 0.00 C ATOM 393 CG TYR A 25 -6.866 -1.057 4.151 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.588 -0.444 3.140 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.080 -2.408 4.388 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.499 -1.155 2.378 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.994 -3.128 3.631 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.698 -2.496 2.629 1.00 0.00 C ATOM 399 OH TYR A 25 -9.598 -3.207 1.868 1.00 0.00 O ATOM 0 H TYR A 25 -6.856 2.249 4.778 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.098 0.025 6.701 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.279 0.352 4.282 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.167 -0.970 5.427 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.437 0.607 2.943 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.528 -2.905 5.172 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.051 -0.662 1.591 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.153 -4.178 3.826 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.620 -4.138 2.172 1.00 0.00 H new ATOM 409 N ASN A 26 -5.125 0.713 8.068 1.00 0.00 N ATOM 410 CA ASN A 26 -4.032 1.163 8.924 1.00 0.00 C ATOM 411 C ASN A 26 -2.920 0.129 8.906 1.00 0.00 C ATOM 412 O ASN A 26 -2.016 0.137 9.748 1.00 0.00 O ATOM 413 CB ASN A 26 -4.512 1.396 10.360 1.00 0.00 C ATOM 414 CG ASN A 26 -5.179 2.746 10.538 1.00 0.00 C ATOM 415 OD1 ASN A 26 -4.529 3.790 10.465 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.484 2.741 10.773 1.00 0.00 N ATOM 0 H ASN A 26 -5.713 -0.010 8.481 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.658 2.112 8.540 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.213 0.609 10.637 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.663 1.321 11.040 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.983 3.622 10.900 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.989 1.856 10.827 1.00 0.00 H new ATOM 423 N SER A 27 -3.006 -0.763 7.927 1.00 0.00 N ATOM 424 CA SER A 27 -2.040 -1.829 7.744 1.00 0.00 C ATOM 425 C SER A 27 -1.962 -2.204 6.269 1.00 0.00 C ATOM 426 O SER A 27 -2.794 -1.768 5.467 1.00 0.00 O ATOM 427 CB SER A 27 -2.441 -3.047 8.579 1.00 0.00 C ATOM 428 OG SER A 27 -3.804 -3.396 8.352 1.00 0.00 O ATOM 0 H SER A 27 -3.755 -0.763 7.235 1.00 0.00 H new ATOM 0 HA SER A 27 -1.060 -1.486 8.075 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.799 -3.892 8.328 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.288 -2.833 9.637 1.00 0.00 H new ATOM 0 HG SER A 27 -4.036 -4.178 8.895 1.00 0.00 H new ATOM 434 N CYS A 28 -0.981 -3.016 5.907 1.00 0.00 N ATOM 435 CA CYS A 28 -0.844 -3.439 4.522 1.00 0.00 C ATOM 436 C CYS A 28 -1.777 -4.615 4.252 1.00 0.00 C ATOM 437 O CYS A 28 -1.797 -5.590 5.005 1.00 0.00 O ATOM 438 CB CYS A 28 0.606 -3.796 4.206 1.00 0.00 C ATOM 439 SG CYS A 28 1.755 -2.397 4.431 1.00 0.00 S ATOM 0 H CYS A 28 -0.277 -3.391 6.543 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.126 -2.615 3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.918 -4.621 4.846 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.671 -4.149 3.177 1.00 0.00 H new ATOM 444 N THR A 29 -2.570 -4.503 3.196 1.00 0.00 N ATOM 445 CA THR A 29 -3.530 -5.534 2.848 1.00 0.00 C ATOM 446 C THR A 29 -3.159 -6.208 1.533 1.00 0.00 C ATOM 447 O THR A 29 -2.334 -5.694 0.783 1.00 0.00 O ATOM 448 CB THR A 29 -4.933 -4.911 2.761 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.921 -5.901 2.546 1.00 0.00 O ATOM 450 CG2 THR A 29 -5.078 -3.874 1.658 1.00 0.00 C ATOM 0 H THR A 29 -2.565 -3.703 2.564 1.00 0.00 H new ATOM 0 HA THR A 29 -3.522 -6.301 3.622 1.00 0.00 H new ATOM 0 HB THR A 29 -5.072 -4.416 3.722 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.511 -5.621 1.815 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.094 -3.480 1.660 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.373 -3.060 1.829 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.870 -4.337 0.693 1.00 0.00 H new ATOM 458 N ASP A 30 -3.784 -7.350 1.251 1.00 0.00 N ATOM 459 CA ASP A 30 -3.531 -8.071 0.011 1.00 0.00 C ATOM 460 C ASP A 30 -4.718 -7.890 -0.915 1.00 0.00 C ATOM 461 O ASP A 30 -4.822 -8.540 -1.957 1.00 0.00 O ATOM 462 CB ASP A 30 -3.278 -9.557 0.248 1.00 0.00 C ATOM 463 CG ASP A 30 -2.977 -9.898 1.691 1.00 0.00 C ATOM 464 OD1 ASP A 30 -1.987 -9.381 2.234 1.00 0.00 O ATOM 465 OD2 ASP A 30 -3.735 -10.687 2.285 1.00 0.00 O ATOM 0 H ASP A 30 -4.468 -7.793 1.865 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.628 -7.661 -0.441 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.152 -10.122 -0.075 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.443 -9.879 -0.374 1.00 0.00 H new ATOM 470 N THR A 31 -5.618 -7.000 -0.512 1.00 0.00 N ATOM 471 CA THR A 31 -6.818 -6.704 -1.277 1.00 0.00 C ATOM 472 C THR A 31 -6.447 -6.109 -2.628 1.00 0.00 C ATOM 473 O THR A 31 -5.576 -5.242 -2.715 1.00 0.00 O ATOM 474 CB THR A 31 -7.687 -5.719 -0.499 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.914 -6.187 0.823 1.00 0.00 O ATOM 476 CG2 THR A 31 -9.042 -5.460 -1.124 1.00 0.00 C ATOM 0 H THR A 31 -5.534 -6.466 0.353 1.00 0.00 H new ATOM 0 HA THR A 31 -7.373 -7.628 -1.442 1.00 0.00 H new ATOM 0 HB THR A 31 -7.124 -4.786 -0.509 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.471 -5.542 1.307 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.596 -4.750 -0.510 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.909 -5.048 -2.124 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.598 -6.395 -1.188 1.00 0.00 H new ATOM 484 N GLY A 32 -7.101 -6.579 -3.676 1.00 0.00 N ATOM 485 CA GLY A 32 -6.820 -6.081 -5.002 1.00 0.00 C ATOM 486 C GLY A 32 -5.723 -6.867 -5.687 1.00 0.00 C ATOM 487 O GLY A 32 -5.624 -6.869 -6.914 1.00 0.00 O ATOM 0 H GLY A 32 -7.823 -7.298 -3.631 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.727 -6.125 -5.605 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.529 -5.032 -4.940 1.00 0.00 H new ATOM 491 N ARG A 33 -4.901 -7.548 -4.894 1.00 0.00 N ATOM 492 CA ARG A 33 -3.809 -8.356 -5.422 1.00 0.00 C ATOM 493 C ARG A 33 -4.274 -9.785 -5.655 1.00 0.00 C ATOM 494 O ARG A 33 -5.195 -10.260 -4.991 1.00 0.00 O ATOM 495 CB ARG A 33 -2.625 -8.366 -4.448 1.00 0.00 C ATOM 496 CG ARG A 33 -2.098 -6.982 -4.096 1.00 0.00 C ATOM 497 CD ARG A 33 -1.481 -6.279 -5.297 1.00 0.00 C ATOM 498 NE ARG A 33 -0.327 -7.003 -5.834 1.00 0.00 N ATOM 499 CZ ARG A 33 0.499 -6.502 -6.755 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.347 -5.251 -7.167 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.479 -7.252 -7.248 1.00 0.00 N ATOM 0 H ARG A 33 -4.972 -7.555 -3.877 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.492 -7.917 -6.368 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.927 -8.872 -3.531 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.815 -8.951 -4.883 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.912 -6.375 -3.701 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.352 -7.069 -3.306 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.234 -6.170 -6.078 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.174 -5.274 -5.008 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.144 -7.944 -5.484 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.400 -4.674 -6.780 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.977 -4.866 -7.871 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.600 -8.211 -6.923 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.110 -6.869 -7.952 1.00 0.00 H new ATOM 515 N SER A 34 -3.633 -10.467 -6.589 1.00 0.00 N ATOM 516 CA SER A 34 -3.979 -11.847 -6.896 1.00 0.00 C ATOM 517 C SER A 34 -3.101 -12.814 -6.106 1.00 0.00 C ATOM 518 O SER A 34 -3.529 -13.920 -5.771 1.00 0.00 O ATOM 519 CB SER A 34 -3.807 -12.109 -8.395 1.00 0.00 C ATOM 520 OG SER A 34 -4.427 -11.092 -9.167 1.00 0.00 O ATOM 0 H SER A 34 -2.869 -10.088 -7.149 1.00 0.00 H new ATOM 0 HA SER A 34 -5.020 -12.008 -6.614 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.746 -12.159 -8.639 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.238 -13.077 -8.650 1.00 0.00 H new ATOM 0 HG SER A 34 -4.301 -11.282 -10.120 1.00 0.00 H new ATOM 526 N ASP A 35 -1.860 -12.407 -5.841 1.00 0.00 N ATOM 527 CA ASP A 35 -0.909 -13.254 -5.136 1.00 0.00 C ATOM 528 C ASP A 35 -0.935 -13.075 -3.622 1.00 0.00 C ATOM 529 O ASP A 35 -0.071 -13.602 -2.919 1.00 0.00 O ATOM 530 CB ASP A 35 0.490 -12.992 -5.656 1.00 0.00 C ATOM 531 CG ASP A 35 0.677 -13.379 -7.107 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.302 -13.794 -7.747 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.811 -13.255 -7.611 1.00 0.00 O ATOM 0 H ASP A 35 -1.493 -11.493 -6.106 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.208 -14.284 -5.331 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.721 -11.933 -5.538 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.205 -13.544 -5.046 1.00 0.00 H new ATOM 538 N GLY A 36 -1.922 -12.354 -3.123 1.00 0.00 N ATOM 539 CA GLY A 36 -2.039 -12.143 -1.690 1.00 0.00 C ATOM 540 C GLY A 36 -0.832 -11.448 -1.076 1.00 0.00 C ATOM 541 O GLY A 36 -0.349 -11.859 -0.022 1.00 0.00 O ATOM 0 H GLY A 36 -2.649 -11.908 -3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.931 -11.549 -1.490 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.182 -13.106 -1.200 1.00 0.00 H new ATOM 545 N PHE A 37 -0.352 -10.389 -1.718 1.00 0.00 N ATOM 546 CA PHE A 37 0.788 -9.642 -1.198 1.00 0.00 C ATOM 547 C PHE A 37 0.306 -8.426 -0.427 1.00 0.00 C ATOM 548 O PHE A 37 -0.605 -7.722 -0.866 1.00 0.00 O ATOM 549 CB PHE A 37 1.731 -9.197 -2.320 1.00 0.00 C ATOM 550 CG PHE A 37 2.741 -10.236 -2.720 1.00 0.00 C ATOM 551 CD1 PHE A 37 2.351 -11.403 -3.359 1.00 0.00 C ATOM 552 CD2 PHE A 37 4.087 -10.046 -2.453 1.00 0.00 C ATOM 553 CE1 PHE A 37 3.283 -12.354 -3.725 1.00 0.00 C ATOM 554 CE2 PHE A 37 5.020 -10.995 -2.817 1.00 0.00 C ATOM 555 CZ PHE A 37 4.618 -12.148 -3.456 1.00 0.00 C ATOM 0 H PHE A 37 -0.731 -10.030 -2.594 1.00 0.00 H new ATOM 0 HA PHE A 37 1.341 -10.305 -0.533 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.137 -8.927 -3.194 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.258 -8.297 -2.002 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.306 -11.570 -3.573 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.410 -9.144 -1.954 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.965 -13.259 -4.222 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.066 -10.834 -2.601 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.349 -12.889 -3.745 1.00 0.00 H new ATOM 565 N LEU A 38 0.931 -8.177 0.715 1.00 0.00 N ATOM 566 CA LEU A 38 0.565 -7.040 1.547 1.00 0.00 C ATOM 567 C LEU A 38 1.174 -5.777 0.965 1.00 0.00 C ATOM 568 O LEU A 38 2.392 -5.688 0.797 1.00 0.00 O ATOM 569 CB LEU A 38 1.044 -7.232 2.986 1.00 0.00 C ATOM 570 CG LEU A 38 0.618 -8.544 3.659 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.540 -9.688 3.267 1.00 0.00 C ATOM 572 CD2 LEU A 38 0.588 -8.383 5.167 1.00 0.00 C ATOM 0 H LEU A 38 1.692 -8.746 1.086 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.522 -6.956 1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.132 -7.176 2.998 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.675 -6.400 3.586 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.387 -8.787 3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.213 -10.604 3.759 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.509 -9.826 2.186 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.560 -9.455 3.574 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.284 -9.323 5.627 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.581 -8.109 5.523 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.122 -7.601 5.435 1.00 0.00 H new ATOM 584 N TRP A 39 0.328 -4.812 0.639 1.00 0.00 N ATOM 585 CA TRP A 39 0.786 -3.563 0.051 1.00 0.00 C ATOM 586 C TRP A 39 0.130 -2.372 0.734 1.00 0.00 C ATOM 587 O TRP A 39 -0.763 -2.532 1.569 1.00 0.00 O ATOM 588 CB TRP A 39 0.486 -3.528 -1.461 1.00 0.00 C ATOM 589 CG TRP A 39 -0.982 -3.521 -1.795 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.813 -4.599 -1.854 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.798 -2.379 -2.105 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.086 -4.200 -2.169 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.102 -2.848 -2.327 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.557 -1.007 -2.207 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.151 -2.001 -2.652 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.604 -0.169 -2.532 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.884 -0.668 -2.746 1.00 0.00 C ATOM 0 H TRP A 39 -0.682 -4.870 0.772 1.00 0.00 H new ATOM 0 HA TRP A 39 1.864 -3.502 0.197 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.950 -2.641 -1.892 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.951 -4.393 -1.933 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.512 -5.621 -1.678 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.892 -4.817 -2.269 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.568 -0.609 -2.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.146 -2.385 -2.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.426 0.892 -2.622 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.683 0.015 -2.992 1.00 0.00 H new ATOM 608 N CYS A 40 0.570 -1.182 0.366 1.00 0.00 N ATOM 609 CA CYS A 40 0.035 0.052 0.914 1.00 0.00 C ATOM 610 C CYS A 40 0.216 1.157 -0.115 1.00 0.00 C ATOM 611 O CYS A 40 0.997 1.003 -1.056 1.00 0.00 O ATOM 612 CB CYS A 40 0.770 0.416 2.203 1.00 0.00 C ATOM 613 SG CYS A 40 2.547 0.746 1.965 1.00 0.00 S ATOM 0 H CYS A 40 1.310 -1.044 -0.323 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.023 -0.074 1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.301 1.297 2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.653 -0.397 2.919 1.00 0.00 H new ATOM 618 N SER A 41 -0.485 2.268 0.047 1.00 0.00 N ATOM 619 CA SER A 41 -0.341 3.370 -0.888 1.00 0.00 C ATOM 620 C SER A 41 0.517 4.459 -0.267 1.00 0.00 C ATOM 621 O SER A 41 0.719 4.486 0.952 1.00 0.00 O ATOM 622 CB SER A 41 -1.703 3.923 -1.305 1.00 0.00 C ATOM 623 OG SER A 41 -2.415 4.426 -0.192 1.00 0.00 O ATOM 0 H SER A 41 -1.149 2.429 0.805 1.00 0.00 H new ATOM 0 HA SER A 41 0.150 3.001 -1.788 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.566 4.716 -2.041 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.285 3.137 -1.787 1.00 0.00 H new ATOM 0 HG SER A 41 -3.146 5.000 -0.503 1.00 0.00 H new ATOM 629 N THR A 42 1.041 5.340 -1.101 1.00 0.00 N ATOM 630 CA THR A 42 1.901 6.410 -0.624 1.00 0.00 C ATOM 631 C THR A 42 1.265 7.773 -0.879 1.00 0.00 C ATOM 632 O THR A 42 1.917 8.813 -0.756 1.00 0.00 O ATOM 633 CB THR A 42 3.251 6.308 -1.332 1.00 0.00 C ATOM 634 OG1 THR A 42 3.421 5.006 -1.875 1.00 0.00 O ATOM 635 CG2 THR A 42 4.425 6.574 -0.424 1.00 0.00 C ATOM 0 H THR A 42 0.887 5.336 -2.109 1.00 0.00 H new ATOM 0 HA THR A 42 2.041 6.309 0.452 1.00 0.00 H new ATOM 0 HB THR A 42 3.234 7.073 -2.108 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.288 4.951 -2.328 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.351 6.485 -0.991 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.346 7.581 -0.013 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.427 5.849 0.390 1.00 0.00 H new ATOM 643 N THR A 43 -0.004 7.757 -1.258 1.00 0.00 N ATOM 644 CA THR A 43 -0.728 8.981 -1.560 1.00 0.00 C ATOM 645 C THR A 43 -2.155 8.938 -1.023 1.00 0.00 C ATOM 646 O THR A 43 -3.016 9.681 -1.498 1.00 0.00 O ATOM 647 CB THR A 43 -0.763 9.172 -3.070 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.060 7.939 -3.709 1.00 0.00 O ATOM 649 CG2 THR A 43 0.530 9.691 -3.650 1.00 0.00 C ATOM 0 H THR A 43 -0.555 6.905 -1.364 1.00 0.00 H new ATOM 0 HA THR A 43 -0.214 9.812 -1.078 1.00 0.00 H new ATOM 0 HB THR A 43 -1.535 9.920 -3.251 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.992 7.694 -3.530 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.426 9.801 -4.730 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.764 10.659 -3.208 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.334 8.988 -3.432 1.00 0.00 H new ATOM 657 N TYR A 44 -2.396 8.057 -0.050 1.00 0.00 N ATOM 658 CA TYR A 44 -3.721 7.883 0.555 1.00 0.00 C ATOM 659 C TYR A 44 -4.696 7.225 -0.428 1.00 0.00 C ATOM 660 O TYR A 44 -5.027 6.049 -0.286 1.00 0.00 O ATOM 661 CB TYR A 44 -4.278 9.216 1.069 1.00 0.00 C ATOM 662 CG TYR A 44 -5.673 9.115 1.656 1.00 0.00 C ATOM 663 CD1 TYR A 44 -5.922 8.360 2.799 1.00 0.00 C ATOM 664 CD2 TYR A 44 -6.743 9.776 1.069 1.00 0.00 C ATOM 665 CE1 TYR A 44 -7.195 8.272 3.334 1.00 0.00 C ATOM 666 CE2 TYR A 44 -8.017 9.694 1.598 1.00 0.00 C ATOM 667 CZ TYR A 44 -8.240 8.941 2.728 1.00 0.00 C ATOM 668 OH TYR A 44 -9.511 8.857 3.254 1.00 0.00 O ATOM 0 H TYR A 44 -1.680 7.444 0.341 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.607 7.218 1.411 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -3.603 9.612 1.828 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -4.291 9.933 0.249 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.108 7.834 3.276 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.576 10.367 0.180 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.371 7.683 4.222 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -8.835 10.219 1.126 1.00 0.00 H new ATOM 0 HH TYR A 44 -10.127 9.388 2.707 1.00 0.00 H new ATOM 678 N ASN A 45 -5.141 7.979 -1.429 1.00 0.00 N ATOM 679 CA ASN A 45 -6.060 7.453 -2.430 1.00 0.00 C ATOM 680 C ASN A 45 -5.252 6.785 -3.543 1.00 0.00 C ATOM 681 O ASN A 45 -4.555 7.458 -4.302 1.00 0.00 O ATOM 682 CB ASN A 45 -6.912 8.598 -2.995 1.00 0.00 C ATOM 683 CG ASN A 45 -8.167 8.193 -3.714 1.00 0.00 C ATOM 684 OD1 ASN A 45 -9.024 9.040 -3.953 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.296 6.954 -4.120 1.00 0.00 N ATOM 0 H ASN A 45 -4.880 8.955 -1.567 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.725 6.716 -1.980 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.185 9.260 -2.174 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.295 9.179 -3.681 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.123 6.674 -4.648 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.570 6.270 -3.908 1.00 0.00 H new ATOM 692 N PHE A 46 -5.325 5.463 -3.617 1.00 0.00 N ATOM 693 CA PHE A 46 -4.572 4.701 -4.615 1.00 0.00 C ATOM 694 C PHE A 46 -5.215 4.746 -6.006 1.00 0.00 C ATOM 695 O PHE A 46 -4.533 4.584 -7.014 1.00 0.00 O ATOM 696 CB PHE A 46 -4.433 3.246 -4.140 1.00 0.00 C ATOM 697 CG PHE A 46 -3.817 2.324 -5.165 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.437 2.185 -5.260 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.616 1.604 -6.045 1.00 0.00 C ATOM 700 CE1 PHE A 46 -1.876 1.348 -6.201 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.053 0.768 -6.988 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.686 0.638 -7.066 1.00 0.00 C ATOM 0 H PHE A 46 -5.899 4.891 -2.998 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.590 5.163 -4.712 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -3.825 3.226 -3.236 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.418 2.867 -3.870 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.797 2.739 -4.589 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.690 1.700 -5.990 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.802 1.247 -6.262 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.687 0.215 -7.666 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.246 -0.018 -7.803 1.00 0.00 H new ATOM 712 N GLU A 47 -6.525 4.929 -6.054 1.00 0.00 N ATOM 713 CA GLU A 47 -7.254 4.945 -7.321 1.00 0.00 C ATOM 714 C GLU A 47 -6.788 6.055 -8.270 1.00 0.00 C ATOM 715 O GLU A 47 -6.449 5.790 -9.422 1.00 0.00 O ATOM 716 CB GLU A 47 -8.754 5.086 -7.047 1.00 0.00 C ATOM 717 CG GLU A 47 -9.630 4.731 -8.236 1.00 0.00 C ATOM 718 CD GLU A 47 -11.099 4.789 -7.899 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.432 5.203 -6.773 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.919 4.418 -8.755 1.00 0.00 O ATOM 0 H GLU A 47 -7.110 5.069 -5.230 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.046 3.999 -7.822 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.022 4.446 -6.206 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.964 6.112 -6.746 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.420 5.416 -9.057 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.378 3.729 -8.584 1.00 0.00 H new ATOM 727 N LYS A 48 -6.817 7.297 -7.807 1.00 0.00 N ATOM 728 CA LYS A 48 -6.443 8.430 -8.656 1.00 0.00 C ATOM 729 C LYS A 48 -4.930 8.659 -8.758 1.00 0.00 C ATOM 730 O LYS A 48 -4.448 9.149 -9.781 1.00 0.00 O ATOM 731 CB LYS A 48 -7.135 9.708 -8.173 1.00 0.00 C ATOM 732 CG LYS A 48 -6.885 10.045 -6.711 1.00 0.00 C ATOM 733 CD LYS A 48 -7.447 11.412 -6.363 1.00 0.00 C ATOM 734 CE LYS A 48 -7.169 11.769 -4.913 1.00 0.00 C ATOM 735 NZ LYS A 48 -7.641 13.132 -4.566 1.00 0.00 N ATOM 0 H LYS A 48 -7.092 7.549 -6.858 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.782 8.175 -9.660 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.799 10.543 -8.788 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.209 9.607 -8.331 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.344 9.287 -6.076 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.814 10.026 -6.508 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.007 12.166 -7.016 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -8.522 11.422 -6.543 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.656 11.042 -4.263 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.098 11.699 -4.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.429 13.329 -3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -7.158 13.830 -5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.668 13.194 -4.721 1.00 0.00 H new ATOM 749 N ASP A 49 -4.183 8.334 -7.707 1.00 0.00 N ATOM 750 CA ASP A 49 -2.734 8.546 -7.722 1.00 0.00 C ATOM 751 C ASP A 49 -1.999 7.348 -8.313 1.00 0.00 C ATOM 752 O ASP A 49 -1.229 7.494 -9.259 1.00 0.00 O ATOM 753 CB ASP A 49 -2.211 8.863 -6.317 1.00 0.00 C ATOM 754 CG ASP A 49 -2.643 10.233 -5.839 1.00 0.00 C ATOM 755 OD1 ASP A 49 -3.855 10.455 -5.666 1.00 0.00 O ATOM 756 OD2 ASP A 49 -1.766 11.099 -5.642 1.00 0.00 O ATOM 0 H ASP A 49 -4.547 7.929 -6.845 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.537 9.405 -8.363 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.570 8.107 -5.619 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.122 8.807 -6.316 1.00 0.00 H new ATOM 761 N GLY A 50 -2.248 6.164 -7.768 1.00 0.00 N ATOM 762 CA GLY A 50 -1.611 4.963 -8.278 1.00 0.00 C ATOM 763 C GLY A 50 -0.278 4.643 -7.620 1.00 0.00 C ATOM 764 O GLY A 50 0.452 3.771 -8.091 1.00 0.00 O ATOM 0 H GLY A 50 -2.880 6.013 -6.982 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.286 4.119 -8.138 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.457 5.073 -9.351 1.00 0.00 H new ATOM 768 N LYS A 51 0.044 5.330 -6.529 1.00 0.00 N ATOM 769 CA LYS A 51 1.295 5.088 -5.817 1.00 0.00 C ATOM 770 C LYS A 51 1.138 3.905 -4.872 1.00 0.00 C ATOM 771 O LYS A 51 0.195 3.858 -4.079 1.00 0.00 O ATOM 772 CB LYS A 51 1.722 6.331 -5.033 1.00 0.00 C ATOM 773 CG LYS A 51 2.414 7.400 -5.864 1.00 0.00 C ATOM 774 CD LYS A 51 1.495 8.055 -6.887 1.00 0.00 C ATOM 775 CE LYS A 51 2.198 9.189 -7.620 1.00 0.00 C ATOM 776 NZ LYS A 51 3.441 8.725 -8.297 1.00 0.00 N ATOM 0 H LYS A 51 -0.542 6.057 -6.119 1.00 0.00 H new ATOM 0 HA LYS A 51 2.069 4.860 -6.550 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.841 6.769 -4.564 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.392 6.025 -4.229 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.812 8.167 -5.199 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.264 6.955 -6.381 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.158 7.308 -7.606 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.606 8.439 -6.386 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.521 9.619 -8.358 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.444 9.981 -6.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.789 9.471 -8.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.167 8.512 -7.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.236 7.867 -8.849 1.00 0.00 H new ATOM 790 N TYR A 52 2.049 2.944 -4.966 1.00 0.00 N ATOM 791 CA TYR A 52 1.985 1.766 -4.132 1.00 0.00 C ATOM 792 C TYR A 52 3.375 1.211 -3.876 1.00 0.00 C ATOM 793 O TYR A 52 4.374 1.709 -4.398 1.00 0.00 O ATOM 794 CB TYR A 52 1.120 0.700 -4.821 1.00 0.00 C ATOM 795 CG TYR A 52 1.775 0.088 -6.046 1.00 0.00 C ATOM 796 CD1 TYR A 52 2.582 -1.039 -5.934 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.599 0.643 -7.307 1.00 0.00 C ATOM 798 CE1 TYR A 52 3.192 -1.594 -7.036 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.209 0.088 -8.419 1.00 0.00 C ATOM 800 CZ TYR A 52 3.001 -1.030 -8.277 1.00 0.00 C ATOM 801 OH TYR A 52 3.607 -1.579 -9.381 1.00 0.00 O ATOM 0 H TYR A 52 2.837 2.964 -5.613 1.00 0.00 H new ATOM 0 HA TYR A 52 1.542 2.039 -3.174 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.894 -0.091 -4.106 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.170 1.147 -5.112 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.733 -1.488 -4.963 1.00 0.00 H new ATOM 0 HD2 TYR A 52 0.978 1.519 -7.422 1.00 0.00 H new ATOM 0 HE1 TYR A 52 3.817 -2.468 -6.927 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.064 0.530 -9.394 1.00 0.00 H new ATOM 0 HH TYR A 52 3.367 -1.061 -10.177 1.00 0.00 H new ATOM 811 N GLY A 53 3.405 0.159 -3.090 1.00 0.00 N ATOM 812 CA GLY A 53 4.626 -0.514 -2.758 1.00 0.00 C ATOM 813 C GLY A 53 4.327 -1.718 -1.911 1.00 0.00 C ATOM 814 O GLY A 53 3.204 -1.860 -1.419 1.00 0.00 O ATOM 0 H GLY A 53 2.574 -0.251 -2.664 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.144 -0.817 -3.668 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.292 0.163 -2.222 1.00 0.00 H new ATOM 818 N PHE A 54 5.292 -2.596 -1.749 1.00 0.00 N ATOM 819 CA PHE A 54 5.064 -3.798 -0.970 1.00 0.00 C ATOM 820 C PHE A 54 5.616 -3.657 0.443 1.00 0.00 C ATOM 821 O PHE A 54 6.578 -2.920 0.672 1.00 0.00 O ATOM 822 CB PHE A 54 5.672 -5.015 -1.671 1.00 0.00 C ATOM 823 CG PHE A 54 5.122 -5.243 -3.054 1.00 0.00 C ATOM 824 CD1 PHE A 54 5.367 -4.339 -4.078 1.00 0.00 C ATOM 825 CD2 PHE A 54 4.341 -6.351 -3.321 1.00 0.00 C ATOM 826 CE1 PHE A 54 4.845 -4.539 -5.338 1.00 0.00 C ATOM 827 CE2 PHE A 54 3.820 -6.559 -4.582 1.00 0.00 C ATOM 828 CZ PHE A 54 4.069 -5.651 -5.592 1.00 0.00 C ATOM 0 H PHE A 54 6.230 -2.505 -2.139 1.00 0.00 H new ATOM 0 HA PHE A 54 3.987 -3.946 -0.890 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.753 -4.887 -1.734 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.491 -5.903 -1.065 1.00 0.00 H new ATOM 0 HD1 PHE A 54 5.975 -3.467 -3.885 1.00 0.00 H new ATOM 0 HD2 PHE A 54 4.136 -7.062 -2.534 1.00 0.00 H new ATOM 0 HE1 PHE A 54 5.043 -3.826 -6.125 1.00 0.00 H new ATOM 0 HE2 PHE A 54 3.217 -7.433 -4.779 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.658 -5.811 -6.578 1.00 0.00 H new ATOM 838 N CYS A 55 4.995 -4.367 1.383 1.00 0.00 N ATOM 839 CA CYS A 55 5.410 -4.328 2.781 1.00 0.00 C ATOM 840 C CYS A 55 5.943 -5.683 3.247 1.00 0.00 C ATOM 841 O CYS A 55 5.252 -6.404 3.971 1.00 0.00 O ATOM 842 CB CYS A 55 4.230 -3.948 3.669 1.00 0.00 C ATOM 843 SG CYS A 55 3.152 -2.652 2.982 1.00 0.00 S ATOM 0 H CYS A 55 4.199 -4.978 1.199 1.00 0.00 H new ATOM 0 HA CYS A 55 6.204 -3.585 2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.631 -4.839 3.856 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.611 -3.612 4.633 1.00 0.00 H new