USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 346 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 10 SER OG : rot 126:sc= -1.66! USER MOD Set 1.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.205 X(o=-0.2,f=-0.0076) USER MOD Single : A 5 THR OG1 : rot -117:sc= -2.46! USER MOD Single : A 9 ASN : amide:sc= -1.59 K(o=-1.6,f=-10!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -2.41 X(o=-2.4,f=-2.3!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.27 K(o=-0.27,f=-1.7!) USER MOD Single : A 23 ASN : amide:sc= -0.341 K(o=-0.34,f=-3.4!) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -2.28! C(o=-2.3!,f=-3.9!) USER MOD Single : A 26 TYR OH : rot -112:sc= 0.00384 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 111:sc= -0.0241 USER MOD Single : A 31 SER OG : rot 66:sc= 0.247 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -126:sc= 1.25 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.352 X(o=-0.35,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -145:sc= -0.302 (180deg=-1.81!) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.828 -3.885 -9.751 1.00 0.00 N ATOM 39 CA VAL A 3 -0.939 -4.551 -8.760 1.00 0.00 C ATOM 40 C VAL A 3 -1.775 -5.118 -7.609 1.00 0.00 C ATOM 41 O VAL A 3 -2.210 -4.399 -6.731 1.00 0.00 O ATOM 42 CB VAL A 3 -0.008 -3.447 -8.263 1.00 0.00 C ATOM 43 CG1 VAL A 3 -0.841 -2.263 -7.767 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.851 -3.983 -7.120 1.00 0.00 C ATOM 0 HA VAL A 3 -0.383 -5.385 -9.189 1.00 0.00 H new ATOM 0 HB VAL A 3 0.637 -3.120 -9.078 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.177 -1.475 -7.412 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.453 -1.881 -8.584 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.486 -2.589 -6.951 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.516 -3.196 -6.765 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.207 -4.310 -6.304 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.444 -4.826 -7.475 1.00 0.00 H new ATOM 54 N GLN A 4 -2.012 -6.401 -7.616 1.00 0.00 N ATOM 55 CA GLN A 4 -2.830 -7.014 -6.532 1.00 0.00 C ATOM 56 C GLN A 4 -1.935 -7.567 -5.420 1.00 0.00 C ATOM 57 O GLN A 4 -0.848 -8.051 -5.666 1.00 0.00 O ATOM 58 CB GLN A 4 -3.593 -8.148 -7.214 1.00 0.00 C ATOM 59 CG GLN A 4 -5.091 -7.843 -7.190 1.00 0.00 C ATOM 60 CD GLN A 4 -5.873 -9.098 -7.580 1.00 0.00 C ATOM 61 OE1 GLN A 4 -6.692 -9.062 -8.477 1.00 0.00 O ATOM 62 NE2 GLN A 4 -5.654 -10.213 -6.941 1.00 0.00 N ATOM 0 H GLN A 4 -1.674 -7.051 -8.326 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.495 -6.289 -6.063 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.251 -8.263 -8.243 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.395 -9.091 -6.705 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.389 -7.510 -6.196 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.319 -7.031 -7.880 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.966 -10.243 -6.188 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.170 -11.056 -7.194 1.00 0.00 H new ATOM 71 N THR A 5 -2.393 -7.507 -4.199 1.00 0.00 N ATOM 72 CA THR A 5 -1.577 -8.037 -3.066 1.00 0.00 C ATOM 73 C THR A 5 -2.260 -9.256 -2.450 1.00 0.00 C ATOM 74 O THR A 5 -3.433 -9.499 -2.655 1.00 0.00 O ATOM 75 CB THR A 5 -1.474 -6.914 -2.019 1.00 0.00 C ATOM 76 OG1 THR A 5 -1.572 -7.485 -0.721 1.00 0.00 O ATOM 77 CG2 THR A 5 -2.594 -5.881 -2.199 1.00 0.00 C ATOM 0 H THR A 5 -3.297 -7.114 -3.936 1.00 0.00 H new ATOM 0 HA THR A 5 -0.590 -8.342 -3.412 1.00 0.00 H new ATOM 0 HB THR A 5 -0.517 -6.408 -2.147 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.372 -7.140 -0.271 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.494 -5.101 -1.445 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.523 -5.437 -3.192 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.562 -6.370 -2.089 1.00 0.00 H new ATOM 85 N ARG A 6 -1.530 -10.016 -1.686 1.00 0.00 N ATOM 86 CA ARG A 6 -2.127 -11.220 -1.041 1.00 0.00 C ATOM 87 C ARG A 6 -1.211 -11.730 0.074 1.00 0.00 C ATOM 88 O ARG A 6 -0.823 -12.881 0.093 1.00 0.00 O ATOM 89 CB ARG A 6 -2.243 -12.257 -2.158 1.00 0.00 C ATOM 90 CG ARG A 6 -3.428 -13.181 -1.868 1.00 0.00 C ATOM 91 CD ARG A 6 -4.340 -13.237 -3.094 1.00 0.00 C ATOM 92 NE ARG A 6 -4.815 -14.648 -3.152 1.00 0.00 N ATOM 93 CZ ARG A 6 -4.699 -15.332 -4.256 1.00 0.00 C ATOM 94 NH1 ARG A 6 -4.884 -14.748 -5.408 1.00 0.00 N ATOM 95 NH2 ARG A 6 -4.396 -16.599 -4.210 1.00 0.00 N ATOM 0 H ARG A 6 -0.544 -9.857 -1.479 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.094 -11.006 -0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.381 -11.760 -3.118 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.323 -12.837 -2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.072 -14.181 -1.620 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.984 -12.817 -1.004 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.175 -12.542 -2.998 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.801 -12.964 -4.001 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.232 -15.079 -2.327 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.119 -13.756 -5.445 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.793 -15.283 -6.272 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.250 -17.056 -3.310 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.305 -17.133 -5.074 1.00 0.00 H new ATOM 109 N GLY A 7 -0.860 -10.882 1.002 1.00 0.00 N ATOM 110 CA GLY A 7 0.031 -11.320 2.111 1.00 0.00 C ATOM 111 C GLY A 7 -0.187 -10.420 3.330 1.00 0.00 C ATOM 112 O GLY A 7 -0.198 -10.877 4.456 1.00 0.00 O ATOM 0 H GLY A 7 -1.152 -9.905 1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.178 -12.358 2.371 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.073 -11.274 1.794 1.00 0.00 H new ATOM 116 N GLY A 8 -0.362 -9.145 3.114 1.00 0.00 N ATOM 117 CA GLY A 8 -0.580 -8.216 4.260 1.00 0.00 C ATOM 118 C GLY A 8 -1.828 -8.645 5.036 1.00 0.00 C ATOM 119 O GLY A 8 -1.898 -9.737 5.565 1.00 0.00 O ATOM 0 H GLY A 8 -0.364 -8.706 2.193 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.290 -8.222 4.917 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.698 -7.195 3.897 1.00 0.00 H new ATOM 123 N ASN A 9 -2.815 -7.795 5.108 1.00 0.00 N ATOM 124 CA ASN A 9 -4.058 -8.159 5.852 1.00 0.00 C ATOM 125 C ASN A 9 -5.278 -8.043 4.937 1.00 0.00 C ATOM 126 O ASN A 9 -6.402 -7.974 5.393 1.00 0.00 O ATOM 127 CB ASN A 9 -4.161 -7.166 7.011 1.00 0.00 C ATOM 128 CG ASN A 9 -3.655 -5.802 6.576 1.00 0.00 C ATOM 129 OD1 ASN A 9 -3.964 -5.335 5.498 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.885 -5.140 7.376 1.00 0.00 N ATOM 0 H ASN A 9 -2.817 -6.866 4.686 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.023 -9.187 6.212 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -5.196 -7.089 7.344 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -3.579 -7.525 7.860 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.534 -4.222 7.103 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.628 -5.536 8.280 1.00 0.00 H new ATOM 137 N SER A 10 -5.068 -8.020 3.649 1.00 0.00 N ATOM 138 CA SER A 10 -6.220 -7.909 2.711 1.00 0.00 C ATOM 139 C SER A 10 -6.726 -9.302 2.324 1.00 0.00 C ATOM 140 O SER A 10 -7.620 -9.447 1.514 1.00 0.00 O ATOM 141 CB SER A 10 -5.667 -7.177 1.488 1.00 0.00 C ATOM 142 OG SER A 10 -4.545 -6.396 1.873 1.00 0.00 O ATOM 0 H SER A 10 -4.150 -8.073 3.207 1.00 0.00 H new ATOM 0 HA SER A 10 -7.063 -7.380 3.154 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.378 -7.895 0.721 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.437 -6.539 1.054 1.00 0.00 H new ATOM 0 HG SER A 10 -3.778 -6.625 1.308 1.00 0.00 H new ATOM 148 N ASN A 11 -6.160 -10.329 2.900 1.00 0.00 N ATOM 149 CA ASN A 11 -6.607 -11.714 2.569 1.00 0.00 C ATOM 150 C ASN A 11 -6.743 -11.884 1.054 1.00 0.00 C ATOM 151 O ASN A 11 -7.486 -12.720 0.579 1.00 0.00 O ATOM 152 CB ASN A 11 -7.968 -11.863 3.248 1.00 0.00 C ATOM 153 CG ASN A 11 -7.963 -13.109 4.139 1.00 0.00 C ATOM 154 OD1 ASN A 11 -7.667 -13.028 5.315 1.00 0.00 O ATOM 155 ND2 ASN A 11 -8.278 -14.266 3.623 1.00 0.00 N ATOM 0 H ASN A 11 -5.407 -10.269 3.586 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.895 -12.467 2.908 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.187 -10.978 3.845 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.754 -11.944 2.497 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.276 -15.102 4.207 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.526 -14.334 2.636 1.00 0.00 H new ATOM 162 N GLY A 12 -6.032 -11.102 0.291 1.00 0.00 N ATOM 163 CA GLY A 12 -6.124 -11.225 -1.191 1.00 0.00 C ATOM 164 C GLY A 12 -6.940 -10.060 -1.749 1.00 0.00 C ATOM 165 O GLY A 12 -8.073 -10.220 -2.160 1.00 0.00 O ATOM 0 H GLY A 12 -5.392 -10.384 0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.126 -11.227 -1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.592 -12.172 -1.460 1.00 0.00 H new ATOM 169 N ALA A 13 -6.372 -8.886 -1.771 1.00 0.00 N ATOM 170 CA ALA A 13 -7.111 -7.705 -2.305 1.00 0.00 C ATOM 171 C ALA A 13 -6.272 -7.009 -3.378 1.00 0.00 C ATOM 172 O ALA A 13 -5.295 -7.546 -3.856 1.00 0.00 O ATOM 173 CB ALA A 13 -7.316 -6.788 -1.098 1.00 0.00 C ATOM 0 H ALA A 13 -5.426 -8.692 -1.442 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.059 -7.979 -2.769 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.855 -5.893 -1.409 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.893 -7.313 -0.336 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.347 -6.504 -0.688 1.00 0.00 H new ATOM 179 N LEU A 14 -6.646 -5.822 -3.762 1.00 0.00 N ATOM 180 CA LEU A 14 -5.862 -5.099 -4.807 1.00 0.00 C ATOM 181 C LEU A 14 -5.462 -3.709 -4.301 1.00 0.00 C ATOM 182 O LEU A 14 -6.269 -2.979 -3.760 1.00 0.00 O ATOM 183 CB LEU A 14 -6.805 -4.984 -6.008 1.00 0.00 C ATOM 184 CG LEU A 14 -6.290 -3.903 -6.963 1.00 0.00 C ATOM 185 CD1 LEU A 14 -4.847 -4.217 -7.362 1.00 0.00 C ATOM 186 CD2 LEU A 14 -7.167 -3.863 -8.216 1.00 0.00 C ATOM 0 H LEU A 14 -7.457 -5.320 -3.401 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.940 -5.621 -5.064 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.869 -5.941 -6.526 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.811 -4.736 -5.671 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.327 -2.935 -6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.482 -3.447 -8.042 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.220 -4.241 -6.471 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.810 -5.187 -7.859 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.798 -3.093 -8.894 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.133 -4.832 -8.715 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.195 -3.636 -7.934 1.00 0.00 H new ATOM 198 N CYS A 15 -4.223 -3.336 -4.476 1.00 0.00 N ATOM 199 CA CYS A 15 -3.777 -1.993 -4.007 1.00 0.00 C ATOM 200 C CYS A 15 -4.540 -0.904 -4.772 1.00 0.00 C ATOM 201 O CYS A 15 -4.969 -1.103 -5.892 1.00 0.00 O ATOM 202 CB CYS A 15 -2.267 -1.957 -4.305 1.00 0.00 C ATOM 203 SG CYS A 15 -1.712 -0.277 -4.714 1.00 0.00 S ATOM 0 H CYS A 15 -3.502 -3.902 -4.923 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.971 -1.817 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.715 -2.324 -3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.042 -2.628 -5.134 1.00 0.00 H new ATOM 208 N HIS A 16 -4.707 0.245 -4.175 1.00 0.00 N ATOM 209 CA HIS A 16 -5.440 1.342 -4.873 1.00 0.00 C ATOM 210 C HIS A 16 -4.741 2.684 -4.637 1.00 0.00 C ATOM 211 O HIS A 16 -3.877 2.815 -3.792 1.00 0.00 O ATOM 212 CB HIS A 16 -6.856 1.329 -4.273 1.00 0.00 C ATOM 213 CG HIS A 16 -7.400 2.731 -4.141 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.075 3.553 -3.074 1.00 0.00 N ATOM 215 CD2 HIS A 16 -8.240 3.467 -4.938 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.710 4.725 -3.256 1.00 0.00 C ATOM 217 NE2 HIS A 16 -8.435 4.726 -4.378 1.00 0.00 N ATOM 0 H HIS A 16 -4.370 0.472 -3.239 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.469 1.200 -5.953 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.517 0.736 -4.905 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.836 0.849 -3.295 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -8.683 3.122 -5.860 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.642 5.563 -2.578 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.008 5.486 -4.745 1.00 0.00 H new ATOM 225 N PHE A 17 -5.121 3.680 -5.385 1.00 0.00 N ATOM 226 CA PHE A 17 -4.496 5.027 -5.225 1.00 0.00 C ATOM 227 C PHE A 17 -5.500 6.127 -5.594 1.00 0.00 C ATOM 228 O PHE A 17 -6.375 5.913 -6.409 1.00 0.00 O ATOM 229 CB PHE A 17 -3.323 5.038 -6.205 1.00 0.00 C ATOM 230 CG PHE A 17 -2.169 4.248 -5.638 1.00 0.00 C ATOM 231 CD1 PHE A 17 -1.497 4.707 -4.499 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.766 3.058 -6.255 1.00 0.00 C ATOM 233 CE1 PHE A 17 -0.423 3.976 -3.978 1.00 0.00 C ATOM 234 CE2 PHE A 17 -0.692 2.328 -5.734 1.00 0.00 C ATOM 235 CZ PHE A 17 -0.020 2.787 -4.596 1.00 0.00 C ATOM 0 H PHE A 17 -5.841 3.622 -6.105 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.179 5.212 -4.199 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.632 4.612 -7.159 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.011 6.064 -6.400 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.807 5.625 -4.022 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.284 2.703 -7.134 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.095 4.330 -3.099 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.382 1.410 -6.211 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.810 2.224 -4.195 1.00 0.00 H new ATOM 245 N PRO A 18 -5.323 7.287 -5.006 1.00 0.00 N ATOM 246 CA PRO A 18 -4.244 7.515 -4.014 1.00 0.00 C ATOM 247 C PRO A 18 -4.623 6.864 -2.682 1.00 0.00 C ATOM 248 O PRO A 18 -5.787 6.741 -2.358 1.00 0.00 O ATOM 249 CB PRO A 18 -4.244 9.042 -3.877 1.00 0.00 C ATOM 250 CG PRO A 18 -5.346 9.615 -4.791 1.00 0.00 C ATOM 251 CD PRO A 18 -6.182 8.446 -5.330 1.00 0.00 C ATOM 0 HA PRO A 18 -3.277 7.102 -4.302 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.424 9.329 -2.841 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.271 9.447 -4.156 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.977 10.309 -4.236 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.903 10.176 -5.614 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.156 8.382 -4.845 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.365 8.533 -6.401 1.00 0.00 H new ATOM 259 N PHE A 19 -3.665 6.450 -1.900 1.00 0.00 N ATOM 260 CA PHE A 19 -4.020 5.820 -0.596 1.00 0.00 C ATOM 261 C PHE A 19 -3.289 6.512 0.560 1.00 0.00 C ATOM 262 O PHE A 19 -2.078 6.492 0.650 1.00 0.00 O ATOM 263 CB PHE A 19 -3.613 4.348 -0.736 1.00 0.00 C ATOM 264 CG PHE A 19 -2.170 4.134 -0.340 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.135 4.652 -1.126 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.872 3.387 0.800 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.199 4.419 -0.770 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.540 3.157 1.162 1.00 0.00 C ATOM 269 CZ PHE A 19 0.496 3.671 0.374 1.00 0.00 C ATOM 0 H PHE A 19 -2.667 6.518 -2.102 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.082 5.913 -0.367 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.258 3.730 -0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.761 4.025 -1.766 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.365 5.232 -2.008 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.672 2.985 1.405 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.998 4.817 -1.378 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.312 2.584 2.048 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.525 3.490 0.649 1.00 0.00 H new ATOM 279 N LEU A 20 -4.028 7.129 1.444 1.00 0.00 N ATOM 280 CA LEU A 20 -3.392 7.828 2.596 1.00 0.00 C ATOM 281 C LEU A 20 -2.625 6.830 3.459 1.00 0.00 C ATOM 282 O LEU A 20 -3.191 5.907 4.009 1.00 0.00 O ATOM 283 CB LEU A 20 -4.552 8.427 3.393 1.00 0.00 C ATOM 284 CG LEU A 20 -4.009 9.417 4.426 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.028 10.377 3.751 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.169 10.214 5.027 1.00 0.00 C ATOM 0 H LEU A 20 -5.046 7.178 1.417 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.682 8.588 2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.246 8.932 2.721 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.111 7.635 3.892 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.494 8.870 5.216 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.642 11.081 4.488 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.201 9.811 3.323 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.541 10.924 2.960 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.783 10.919 5.763 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.684 10.760 4.236 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.868 9.531 5.511 1.00 0.00 H new ATOM 298 N TYR A 21 -1.344 7.010 3.590 1.00 0.00 N ATOM 299 CA TYR A 21 -0.546 6.076 4.427 1.00 0.00 C ATOM 300 C TYR A 21 0.189 6.864 5.515 1.00 0.00 C ATOM 301 O TYR A 21 1.023 7.701 5.229 1.00 0.00 O ATOM 302 CB TYR A 21 0.444 5.421 3.463 1.00 0.00 C ATOM 303 CG TYR A 21 1.569 4.790 4.257 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.275 4.005 5.378 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.900 5.000 3.879 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.313 3.431 6.122 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.938 4.425 4.622 1.00 0.00 C ATOM 308 CZ TYR A 21 3.644 3.641 5.745 1.00 0.00 C ATOM 309 OH TYR A 21 4.667 3.074 6.478 1.00 0.00 O ATOM 0 H TYR A 21 -0.814 7.764 3.153 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.162 5.331 4.931 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.061 4.665 2.862 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.843 6.164 2.772 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.248 3.842 5.669 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.126 5.606 3.014 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.086 2.826 6.987 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.965 4.586 4.329 1.00 0.00 H new ATOM 0 HH TYR A 21 5.529 3.318 6.080 1.00 0.00 H new ATOM 319 N ASN A 22 -0.120 6.616 6.757 1.00 0.00 N ATOM 320 CA ASN A 22 0.558 7.364 7.853 1.00 0.00 C ATOM 321 C ASN A 22 0.307 8.859 7.677 1.00 0.00 C ATOM 322 O ASN A 22 1.180 9.679 7.883 1.00 0.00 O ATOM 323 CB ASN A 22 2.044 7.044 7.696 1.00 0.00 C ATOM 324 CG ASN A 22 2.553 6.364 8.968 1.00 0.00 C ATOM 325 OD1 ASN A 22 2.038 6.599 10.043 1.00 0.00 O ATOM 326 ND2 ASN A 22 3.550 5.527 8.893 1.00 0.00 N ATOM 0 H ASN A 22 -0.811 5.930 7.061 1.00 0.00 H new ATOM 0 HA ASN A 22 0.192 7.086 8.841 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.198 6.393 6.835 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.607 7.959 7.509 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.897 5.070 9.736 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.983 5.329 7.991 1.00 0.00 H new ATOM 333 N ASN A 23 -0.885 9.217 7.288 1.00 0.00 N ATOM 334 CA ASN A 23 -1.206 10.654 7.083 1.00 0.00 C ATOM 335 C ASN A 23 -0.409 11.203 5.897 1.00 0.00 C ATOM 336 O ASN A 23 -0.022 12.354 5.874 1.00 0.00 O ATOM 337 CB ASN A 23 -0.790 11.347 8.379 1.00 0.00 C ATOM 338 CG ASN A 23 -2.005 12.045 8.993 1.00 0.00 C ATOM 339 OD1 ASN A 23 -3.124 11.815 8.582 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.830 12.894 9.968 1.00 0.00 N ATOM 0 H ASN A 23 -1.653 8.572 7.103 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.261 10.815 6.862 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.383 10.618 9.080 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.002 12.073 8.180 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.633 13.364 10.385 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.890 13.087 10.313 1.00 0.00 H new ATOM 347 N HIS A 24 -0.161 10.384 4.911 1.00 0.00 N ATOM 348 CA HIS A 24 0.611 10.856 3.726 1.00 0.00 C ATOM 349 C HIS A 24 -0.012 10.307 2.441 1.00 0.00 C ATOM 350 O HIS A 24 0.339 9.244 1.971 1.00 0.00 O ATOM 351 CB HIS A 24 2.019 10.297 3.923 1.00 0.00 C ATOM 352 CG HIS A 24 2.949 11.410 4.319 1.00 0.00 C ATOM 353 ND1 HIS A 24 3.638 12.163 3.382 1.00 0.00 N ATOM 354 CD2 HIS A 24 3.318 11.905 5.544 1.00 0.00 C ATOM 355 CE1 HIS A 24 4.378 13.065 4.053 1.00 0.00 C ATOM 356 NE2 HIS A 24 4.220 12.951 5.374 1.00 0.00 N ATOM 0 H HIS A 24 -0.459 9.409 4.875 1.00 0.00 H new ATOM 0 HA HIS A 24 0.614 11.942 3.639 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.011 9.525 4.692 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.367 9.827 3.003 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.963 11.539 6.496 1.00 0.00 H new ATOM 0 HE1 HIS A 24 5.021 13.792 3.580 1.00 0.00 H new ATOM 0 HE2 HIS A 24 4.665 13.510 6.102 1.00 0.00 H new ATOM 364 N ASN A 25 -0.941 11.024 1.873 1.00 0.00 N ATOM 365 CA ASN A 25 -1.598 10.547 0.624 1.00 0.00 C ATOM 366 C ASN A 25 -0.556 10.191 -0.439 1.00 0.00 C ATOM 367 O ASN A 25 0.148 11.043 -0.944 1.00 0.00 O ATOM 368 CB ASN A 25 -2.450 11.724 0.151 1.00 0.00 C ATOM 369 CG ASN A 25 -3.874 11.579 0.688 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.403 10.487 0.782 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.496 12.677 1.037 1.00 0.00 N ATOM 0 H ASN A 25 -1.275 11.923 2.221 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.189 9.648 0.798 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.015 12.662 0.496 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.464 11.761 -0.938 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.449 12.631 1.399 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.028 13.579 0.947 1.00 0.00 H new ATOM 377 N TYR A 26 -0.466 8.940 -0.792 1.00 0.00 N ATOM 378 CA TYR A 26 0.515 8.528 -1.834 1.00 0.00 C ATOM 379 C TYR A 26 -0.230 8.074 -3.091 1.00 0.00 C ATOM 380 O TYR A 26 -1.444 8.022 -3.117 1.00 0.00 O ATOM 381 CB TYR A 26 1.281 7.358 -1.220 1.00 0.00 C ATOM 382 CG TYR A 26 2.422 7.884 -0.384 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.502 8.533 -0.994 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.398 7.721 1.003 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.558 9.019 -0.213 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.452 8.204 1.785 1.00 0.00 C ATOM 387 CZ TYR A 26 4.533 8.854 1.177 1.00 0.00 C ATOM 388 OH TYR A 26 5.572 9.334 1.948 1.00 0.00 O ATOM 0 H TYR A 26 -1.030 8.184 -0.404 1.00 0.00 H new ATOM 0 HA TYR A 26 1.181 9.341 -2.124 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.613 6.756 -0.604 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.663 6.707 -2.007 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.521 8.659 -2.066 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.564 7.221 1.472 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.391 9.521 -0.683 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.432 8.076 2.857 1.00 0.00 H new ATOM 0 HH TYR A 26 6.069 8.582 2.332 1.00 0.00 H new ATOM 398 N THR A 27 0.480 7.742 -4.131 1.00 0.00 N ATOM 399 CA THR A 27 -0.203 7.290 -5.376 1.00 0.00 C ATOM 400 C THR A 27 0.568 6.126 -6.008 1.00 0.00 C ATOM 401 O THR A 27 0.268 5.689 -7.101 1.00 0.00 O ATOM 402 CB THR A 27 -0.193 8.507 -6.303 1.00 0.00 C ATOM 403 OG1 THR A 27 0.954 9.299 -6.030 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.456 9.338 -6.072 1.00 0.00 C ATOM 0 H THR A 27 1.499 7.763 -4.175 1.00 0.00 H new ATOM 0 HA THR A 27 -1.216 6.935 -5.185 1.00 0.00 H new ATOM 0 HB THR A 27 -0.166 8.173 -7.340 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.963 10.078 -6.624 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.447 10.205 -6.733 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.335 8.730 -6.283 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.487 9.673 -5.035 1.00 0.00 H new ATOM 412 N ASP A 28 1.560 5.623 -5.326 1.00 0.00 N ATOM 413 CA ASP A 28 2.354 4.489 -5.879 1.00 0.00 C ATOM 414 C ASP A 28 2.852 3.602 -4.734 1.00 0.00 C ATOM 415 O ASP A 28 2.509 3.807 -3.587 1.00 0.00 O ATOM 416 CB ASP A 28 3.532 5.143 -6.603 1.00 0.00 C ATOM 417 CG ASP A 28 3.165 5.379 -8.069 1.00 0.00 C ATOM 418 OD1 ASP A 28 2.568 6.405 -8.351 1.00 0.00 O ATOM 419 OD2 ASP A 28 3.490 4.532 -8.885 1.00 0.00 O ATOM 0 H ASP A 28 1.856 5.950 -4.406 1.00 0.00 H new ATOM 0 HA ASP A 28 1.770 3.857 -6.548 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.787 6.089 -6.124 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.413 4.505 -6.536 1.00 0.00 H new ATOM 424 N CYS A 29 3.660 2.621 -5.030 1.00 0.00 N ATOM 425 CA CYS A 29 4.170 1.732 -3.946 1.00 0.00 C ATOM 426 C CYS A 29 5.283 2.436 -3.169 1.00 0.00 C ATOM 427 O CYS A 29 6.088 3.152 -3.730 1.00 0.00 O ATOM 428 CB CYS A 29 4.732 0.493 -4.652 1.00 0.00 C ATOM 429 SG CYS A 29 3.600 -0.034 -5.966 1.00 0.00 S ATOM 0 H CYS A 29 3.988 2.397 -5.969 1.00 0.00 H new ATOM 0 HA CYS A 29 3.384 1.473 -3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.712 0.717 -5.073 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.870 -0.315 -3.933 1.00 0.00 H new ATOM 434 N THR A 30 5.346 2.225 -1.883 1.00 0.00 N ATOM 435 CA THR A 30 6.421 2.866 -1.076 1.00 0.00 C ATOM 436 C THR A 30 7.088 1.826 -0.174 1.00 0.00 C ATOM 437 O THR A 30 6.448 0.921 0.319 1.00 0.00 O ATOM 438 CB THR A 30 5.710 3.935 -0.240 1.00 0.00 C ATOM 439 OG1 THR A 30 6.629 4.495 0.687 1.00 0.00 O ATOM 440 CG2 THR A 30 4.539 3.303 0.518 1.00 0.00 C ATOM 0 H THR A 30 4.700 1.637 -1.357 1.00 0.00 H new ATOM 0 HA THR A 30 7.206 3.298 -1.697 1.00 0.00 H new ATOM 0 HB THR A 30 5.331 4.717 -0.898 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.829 5.419 0.431 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.036 4.066 1.112 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.834 2.873 -0.194 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.913 2.519 1.177 1.00 0.00 H new ATOM 448 N SER A 31 8.369 1.945 0.041 1.00 0.00 N ATOM 449 CA SER A 31 9.073 0.956 0.909 1.00 0.00 C ATOM 450 C SER A 31 9.431 1.592 2.255 1.00 0.00 C ATOM 451 O SER A 31 10.485 1.343 2.808 1.00 0.00 O ATOM 452 CB SER A 31 10.342 0.589 0.138 1.00 0.00 C ATOM 453 OG SER A 31 11.287 1.642 0.255 1.00 0.00 O ATOM 0 H SER A 31 8.959 2.682 -0.345 1.00 0.00 H new ATOM 0 HA SER A 31 8.457 0.083 1.124 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.763 -0.337 0.529 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.105 0.413 -0.911 1.00 0.00 H new ATOM 0 HG SER A 31 11.577 1.719 1.188 1.00 0.00 H new ATOM 459 N GLU A 32 8.565 2.412 2.788 1.00 0.00 N ATOM 460 CA GLU A 32 8.862 3.065 4.096 1.00 0.00 C ATOM 461 C GLU A 32 8.508 2.127 5.250 1.00 0.00 C ATOM 462 O GLU A 32 8.865 2.357 6.387 1.00 0.00 O ATOM 463 CB GLU A 32 7.976 4.309 4.127 1.00 0.00 C ATOM 464 CG GLU A 32 8.784 5.526 3.673 1.00 0.00 C ATOM 465 CD GLU A 32 7.945 6.366 2.709 1.00 0.00 C ATOM 466 OE1 GLU A 32 6.733 6.370 2.858 1.00 0.00 O ATOM 467 OE2 GLU A 32 8.526 6.993 1.839 1.00 0.00 O ATOM 0 H GLU A 32 7.665 2.658 2.375 1.00 0.00 H new ATOM 0 HA GLU A 32 9.918 3.313 4.202 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.113 4.169 3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.593 4.470 5.135 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.074 6.125 4.536 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.704 5.203 3.185 1.00 0.00 H new ATOM 474 N GLY A 33 7.808 1.072 4.959 1.00 0.00 N ATOM 475 CA GLY A 33 7.425 0.111 6.031 1.00 0.00 C ATOM 476 C GLY A 33 8.207 -1.192 5.854 1.00 0.00 C ATOM 477 O GLY A 33 8.026 -2.140 6.593 1.00 0.00 O ATOM 0 H GLY A 33 7.482 0.830 4.023 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.633 0.541 7.011 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.354 -0.087 5.990 1.00 0.00 H new ATOM 555 N MET A 38 12.130 -4.075 -1.666 1.00 0.00 N ATOM 556 CA MET A 38 10.840 -4.158 -2.408 1.00 0.00 C ATOM 557 C MET A 38 9.919 -3.007 -1.996 1.00 0.00 C ATOM 558 O MET A 38 10.311 -2.121 -1.261 1.00 0.00 O ATOM 559 CB MET A 38 10.235 -5.502 -2.000 1.00 0.00 C ATOM 560 CG MET A 38 10.403 -6.506 -3.144 1.00 0.00 C ATOM 561 SD MET A 38 8.823 -7.331 -3.457 1.00 0.00 S ATOM 562 CE MET A 38 9.440 -9.031 -3.392 1.00 0.00 C ATOM 0 HA MET A 38 10.978 -4.084 -3.487 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.724 -5.875 -1.100 1.00 0.00 H new ATOM 0 HB3 MET A 38 9.178 -5.380 -1.761 1.00 0.00 H new ATOM 0 HG2 MET A 38 10.743 -5.994 -4.044 1.00 0.00 H new ATOM 0 HG3 MET A 38 11.165 -7.242 -2.888 1.00 0.00 H new ATOM 0 HE1 MET A 38 8.616 -9.724 -3.563 1.00 0.00 H new ATOM 0 HE2 MET A 38 10.198 -9.172 -4.162 1.00 0.00 H new ATOM 0 HE3 MET A 38 9.878 -9.222 -2.412 1.00 0.00 H new ATOM 572 N LYS A 39 8.700 -3.009 -2.460 1.00 0.00 N ATOM 573 CA LYS A 39 7.762 -1.912 -2.088 1.00 0.00 C ATOM 574 C LYS A 39 6.334 -2.449 -1.942 1.00 0.00 C ATOM 575 O LYS A 39 5.921 -3.365 -2.633 1.00 0.00 O ATOM 576 CB LYS A 39 7.852 -0.903 -3.233 1.00 0.00 C ATOM 577 CG LYS A 39 7.888 0.509 -2.657 1.00 0.00 C ATOM 578 CD LYS A 39 8.701 1.419 -3.579 1.00 0.00 C ATOM 579 CE LYS A 39 10.137 1.519 -3.061 1.00 0.00 C ATOM 580 NZ LYS A 39 10.835 2.401 -4.039 1.00 0.00 N ATOM 0 H LYS A 39 8.313 -3.721 -3.079 1.00 0.00 H new ATOM 0 HA LYS A 39 8.020 -1.460 -1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.746 -1.089 -3.828 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.997 -1.015 -3.900 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.874 0.895 -2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.330 0.495 -1.661 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.696 1.023 -4.595 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.248 2.410 -3.621 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.166 1.941 -2.057 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.608 0.537 -3.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.828 2.519 -3.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.796 1.970 -4.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.369 3.330 -4.063 1.00 0.00 H new ATOM 594 N TRP A 40 5.582 -1.886 -1.039 1.00 0.00 N ATOM 595 CA TRP A 40 4.182 -2.350 -0.825 1.00 0.00 C ATOM 596 C TRP A 40 3.202 -1.215 -1.114 1.00 0.00 C ATOM 597 O TRP A 40 3.586 -0.115 -1.454 1.00 0.00 O ATOM 598 CB TRP A 40 4.115 -2.721 0.656 1.00 0.00 C ATOM 599 CG TRP A 40 4.288 -1.480 1.470 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.479 -0.927 1.787 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.268 -0.625 2.066 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.259 0.214 2.530 1.00 0.00 N ATOM 603 CE2 TRP A 40 3.914 0.442 2.730 1.00 0.00 C ATOM 604 CE3 TRP A 40 1.859 -0.666 2.095 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.197 1.431 3.396 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.134 0.330 2.768 1.00 0.00 C ATOM 607 CH2 TRP A 40 1.802 1.377 3.416 1.00 0.00 C ATOM 0 H TRP A 40 5.878 -1.119 -0.435 1.00 0.00 H new ATOM 0 HA TRP A 40 3.922 -3.183 -1.478 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.159 -3.192 0.884 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.893 -3.444 0.900 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.446 -1.315 1.505 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.001 0.816 2.888 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.335 -1.468 1.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.717 2.236 3.895 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.055 0.289 2.786 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.239 2.141 3.930 1.00 0.00 H new ATOM 618 N CYS A 41 1.940 -1.474 -0.963 1.00 0.00 N ATOM 619 CA CYS A 41 0.921 -0.410 -1.204 1.00 0.00 C ATOM 620 C CYS A 41 -0.286 -0.632 -0.291 1.00 0.00 C ATOM 621 O CYS A 41 -0.536 -1.729 0.168 1.00 0.00 O ATOM 622 CB CYS A 41 0.515 -0.555 -2.672 1.00 0.00 C ATOM 623 SG CYS A 41 -0.964 0.446 -2.983 1.00 0.00 S ATOM 0 H CYS A 41 1.563 -2.379 -0.682 1.00 0.00 H new ATOM 0 HA CYS A 41 1.310 0.586 -0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.330 -0.233 -3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.316 -1.601 -2.905 1.00 0.00 H new ATOM 628 N GLY A 42 -1.038 0.398 -0.022 1.00 0.00 N ATOM 629 CA GLY A 42 -2.224 0.238 0.861 1.00 0.00 C ATOM 630 C GLY A 42 -3.408 -0.271 0.038 1.00 0.00 C ATOM 631 O GLY A 42 -3.537 0.024 -1.134 1.00 0.00 O ATOM 0 H GLY A 42 -0.882 1.342 -0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.999 -0.462 1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.475 1.191 1.327 1.00 0.00 H new ATOM 635 N THR A 43 -4.274 -1.033 0.644 1.00 0.00 N ATOM 636 CA THR A 43 -5.452 -1.562 -0.098 1.00 0.00 C ATOM 637 C THR A 43 -6.702 -0.758 0.267 1.00 0.00 C ATOM 638 O THR A 43 -7.733 -0.868 -0.368 1.00 0.00 O ATOM 639 CB THR A 43 -5.590 -3.014 0.366 1.00 0.00 C ATOM 640 OG1 THR A 43 -5.958 -3.037 1.738 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.257 -3.742 0.181 1.00 0.00 C ATOM 0 H THR A 43 -4.217 -1.313 1.623 1.00 0.00 H new ATOM 0 HA THR A 43 -5.331 -1.491 -1.179 1.00 0.00 H new ATOM 0 HB THR A 43 -6.357 -3.513 -0.226 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.049 -3.966 2.037 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.358 -4.776 0.512 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.976 -3.724 -0.872 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.486 -3.246 0.771 1.00 0.00 H new ATOM 649 N THR A 44 -6.618 0.052 1.287 1.00 0.00 N ATOM 650 CA THR A 44 -7.798 0.865 1.698 1.00 0.00 C ATOM 651 C THR A 44 -7.669 2.293 1.177 1.00 0.00 C ATOM 652 O THR A 44 -6.968 2.566 0.222 1.00 0.00 O ATOM 653 CB THR A 44 -7.781 0.849 3.228 1.00 0.00 C ATOM 654 OG1 THR A 44 -9.044 1.266 3.727 1.00 0.00 O ATOM 655 CG2 THR A 44 -6.685 1.784 3.746 1.00 0.00 C ATOM 0 H THR A 44 -5.781 0.186 1.855 1.00 0.00 H new ATOM 0 HA THR A 44 -8.729 0.466 1.296 1.00 0.00 H new ATOM 0 HB THR A 44 -7.577 -0.165 3.572 1.00 0.00 H new ATOM 0 HG1 THR A 44 -8.919 2.006 4.357 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.678 1.768 4.836 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.717 1.452 3.372 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.879 2.799 3.399 1.00 0.00 H new ATOM 663 N GLN A 45 -8.347 3.198 1.808 1.00 0.00 N ATOM 664 CA GLN A 45 -8.291 4.625 1.375 1.00 0.00 C ATOM 665 C GLN A 45 -7.763 5.502 2.515 1.00 0.00 C ATOM 666 O GLN A 45 -7.248 6.580 2.299 1.00 0.00 O ATOM 667 CB GLN A 45 -9.736 4.989 1.040 1.00 0.00 C ATOM 668 CG GLN A 45 -9.873 5.202 -0.469 1.00 0.00 C ATOM 669 CD GLN A 45 -10.342 6.632 -0.742 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.431 7.010 -0.362 1.00 0.00 O ATOM 671 NE2 GLN A 45 -9.558 7.450 -1.391 1.00 0.00 N ATOM 0 H GLN A 45 -8.945 3.016 2.614 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.625 4.777 0.526 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.407 4.195 1.368 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.027 5.894 1.573 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -8.917 5.021 -0.961 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -10.585 4.489 -0.884 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.643 7.133 -1.711 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.861 8.406 -1.578 1.00 0.00 H new ATOM 680 N ASN A 46 -7.883 5.038 3.729 1.00 0.00 N ATOM 681 CA ASN A 46 -7.386 5.825 4.892 1.00 0.00 C ATOM 682 C ASN A 46 -6.555 4.914 5.796 1.00 0.00 C ATOM 683 O ASN A 46 -6.983 4.512 6.859 1.00 0.00 O ATOM 684 CB ASN A 46 -8.640 6.310 5.620 1.00 0.00 C ATOM 685 CG ASN A 46 -8.382 7.701 6.205 1.00 0.00 C ATOM 686 OD1 ASN A 46 -7.740 7.833 7.228 1.00 0.00 O ATOM 687 ND2 ASN A 46 -8.860 8.751 5.594 1.00 0.00 N ATOM 0 H ASN A 46 -8.307 4.141 3.966 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.753 6.661 4.595 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.484 6.344 4.931 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.905 5.613 6.415 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -8.694 9.682 5.975 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.399 8.640 4.735 1.00 0.00 H new ATOM 694 N TYR A 47 -5.376 4.573 5.366 1.00 0.00 N ATOM 695 CA TYR A 47 -4.503 3.677 6.173 1.00 0.00 C ATOM 696 C TYR A 47 -4.493 4.097 7.648 1.00 0.00 C ATOM 697 O TYR A 47 -4.430 3.272 8.536 1.00 0.00 O ATOM 698 CB TYR A 47 -3.117 3.849 5.559 1.00 0.00 C ATOM 699 CG TYR A 47 -2.240 2.695 5.975 1.00 0.00 C ATOM 700 CD1 TYR A 47 -1.989 2.463 7.332 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.688 1.852 5.005 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.187 1.386 7.720 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.883 0.774 5.391 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.633 0.540 6.750 1.00 0.00 C ATOM 705 OH TYR A 47 0.158 -0.524 7.131 1.00 0.00 O ATOM 0 H TYR A 47 -4.974 4.879 4.480 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.847 2.643 6.155 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.191 3.891 4.472 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.677 4.791 5.885 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.415 3.116 8.079 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.883 2.033 3.958 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.994 1.206 8.767 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.455 0.123 4.643 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.128 -0.845 8.012 1.00 0.00 H new ATOM 715 N ASP A 48 -4.544 5.366 7.920 1.00 0.00 N ATOM 716 CA ASP A 48 -4.526 5.813 9.342 1.00 0.00 C ATOM 717 C ASP A 48 -5.757 5.281 10.082 1.00 0.00 C ATOM 718 O ASP A 48 -5.671 4.835 11.209 1.00 0.00 O ATOM 719 CB ASP A 48 -4.551 7.341 9.280 1.00 0.00 C ATOM 720 CG ASP A 48 -3.297 7.901 9.954 1.00 0.00 C ATOM 721 OD1 ASP A 48 -2.993 7.463 11.052 1.00 0.00 O ATOM 722 OD2 ASP A 48 -2.663 8.757 9.362 1.00 0.00 O ATOM 0 H ASP A 48 -4.597 6.112 7.227 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.652 5.444 9.879 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.598 7.672 8.243 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.444 7.721 9.777 1.00 0.00 H new ATOM 727 N ALA A 49 -6.901 5.331 9.459 1.00 0.00 N ATOM 728 CA ALA A 49 -8.139 4.833 10.130 1.00 0.00 C ATOM 729 C ALA A 49 -8.435 3.386 9.718 1.00 0.00 C ATOM 730 O ALA A 49 -9.419 2.805 10.134 1.00 0.00 O ATOM 731 CB ALA A 49 -9.252 5.762 9.643 1.00 0.00 C ATOM 0 H ALA A 49 -7.035 5.694 8.515 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.043 4.836 11.216 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.199 5.462 10.092 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.022 6.788 9.932 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.329 5.699 8.558 1.00 0.00 H new ATOM 737 N ASP A 50 -7.599 2.797 8.907 1.00 0.00 N ATOM 738 CA ASP A 50 -7.848 1.389 8.479 1.00 0.00 C ATOM 739 C ASP A 50 -6.639 0.506 8.803 1.00 0.00 C ATOM 740 O ASP A 50 -6.753 -0.485 9.495 1.00 0.00 O ATOM 741 CB ASP A 50 -8.066 1.464 6.967 1.00 0.00 C ATOM 742 CG ASP A 50 -9.535 1.781 6.680 1.00 0.00 C ATOM 743 OD1 ASP A 50 -10.384 1.205 7.341 1.00 0.00 O ATOM 744 OD2 ASP A 50 -9.786 2.594 5.806 1.00 0.00 O ATOM 0 H ASP A 50 -6.757 3.227 8.523 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.703 0.952 8.994 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.426 2.232 6.534 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.789 0.518 6.501 1.00 0.00 H new ATOM 749 N GLN A 51 -5.484 0.862 8.303 1.00 0.00 N ATOM 750 CA GLN A 51 -4.256 0.052 8.571 1.00 0.00 C ATOM 751 C GLN A 51 -4.286 -1.243 7.757 1.00 0.00 C ATOM 752 O GLN A 51 -4.198 -2.330 8.293 1.00 0.00 O ATOM 753 CB GLN A 51 -4.279 -0.250 10.070 1.00 0.00 C ATOM 754 CG GLN A 51 -2.906 0.053 10.667 1.00 0.00 C ATOM 755 CD GLN A 51 -2.927 -0.233 12.170 1.00 0.00 C ATOM 756 OE1 GLN A 51 -2.016 -0.840 12.697 1.00 0.00 O ATOM 757 NE2 GLN A 51 -3.936 0.181 12.887 1.00 0.00 N ATOM 0 H GLN A 51 -5.337 1.684 7.717 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.349 0.584 8.286 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.043 0.352 10.562 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.539 -1.295 10.238 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.144 -0.556 10.181 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -2.642 1.095 10.488 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -4.701 0.691 12.445 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.960 -0.005 13.890 1.00 0.00 H new ATOM 766 N LYS A 52 -4.404 -1.133 6.463 1.00 0.00 N ATOM 767 CA LYS A 52 -4.434 -2.353 5.606 1.00 0.00 C ATOM 768 C LYS A 52 -3.477 -2.179 4.425 1.00 0.00 C ATOM 769 O LYS A 52 -3.615 -1.268 3.633 1.00 0.00 O ATOM 770 CB LYS A 52 -5.878 -2.454 5.115 1.00 0.00 C ATOM 771 CG LYS A 52 -6.811 -2.624 6.315 1.00 0.00 C ATOM 772 CD LYS A 52 -7.183 -4.100 6.463 1.00 0.00 C ATOM 773 CE LYS A 52 -8.685 -4.268 6.231 1.00 0.00 C ATOM 774 NZ LYS A 52 -9.327 -3.375 7.237 1.00 0.00 N ATOM 0 H LYS A 52 -4.481 -0.249 5.960 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.124 -3.250 6.143 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.147 -1.558 4.555 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.984 -3.299 4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.323 -2.268 7.222 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.710 -2.023 6.179 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.623 -4.702 5.747 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.915 -4.457 7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.963 -3.985 5.216 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.993 -5.305 6.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.211 -3.809 7.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.682 -3.238 8.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -9.537 -2.455 6.800 1.00 0.00 H new ATOM 788 N PHE A 53 -2.503 -3.038 4.302 1.00 0.00 N ATOM 789 CA PHE A 53 -1.540 -2.905 3.172 1.00 0.00 C ATOM 790 C PHE A 53 -1.437 -4.208 2.381 1.00 0.00 C ATOM 791 O PHE A 53 -2.137 -5.170 2.632 1.00 0.00 O ATOM 792 CB PHE A 53 -0.194 -2.586 3.821 1.00 0.00 C ATOM 793 CG PHE A 53 0.333 -3.814 4.523 1.00 0.00 C ATOM 794 CD1 PHE A 53 -0.181 -4.184 5.770 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.339 -4.583 3.923 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.310 -5.323 6.420 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.830 -5.721 4.573 1.00 0.00 C ATOM 798 CZ PHE A 53 1.316 -6.092 5.821 1.00 0.00 C ATOM 0 H PHE A 53 -2.332 -3.822 4.931 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.858 -2.133 2.472 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.517 -2.254 3.064 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.307 -1.768 4.533 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.957 -3.591 6.232 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.735 -4.298 2.960 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.087 -5.609 7.383 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.606 -6.313 4.111 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.695 -6.971 6.322 1.00 0.00 H new ATOM 808 N GLY A 54 -0.551 -4.232 1.432 1.00 0.00 N ATOM 809 CA GLY A 54 -0.342 -5.442 0.595 1.00 0.00 C ATOM 810 C GLY A 54 0.978 -5.253 -0.144 1.00 0.00 C ATOM 811 O GLY A 54 1.630 -4.250 0.016 1.00 0.00 O ATOM 0 H GLY A 54 0.053 -3.445 1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.312 -6.338 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.163 -5.569 -0.110 1.00 0.00 H new ATOM 815 N PHE A 55 1.390 -6.184 -0.947 1.00 0.00 N ATOM 816 CA PHE A 55 2.676 -5.980 -1.669 1.00 0.00 C ATOM 817 C PHE A 55 2.407 -5.308 -3.016 1.00 0.00 C ATOM 818 O PHE A 55 1.274 -5.160 -3.427 1.00 0.00 O ATOM 819 CB PHE A 55 3.263 -7.378 -1.871 1.00 0.00 C ATOM 820 CG PHE A 55 3.615 -7.984 -0.534 1.00 0.00 C ATOM 821 CD1 PHE A 55 2.607 -8.497 0.290 1.00 0.00 C ATOM 822 CD2 PHE A 55 4.952 -8.037 -0.122 1.00 0.00 C ATOM 823 CE1 PHE A 55 2.936 -9.063 1.528 1.00 0.00 C ATOM 824 CE2 PHE A 55 5.280 -8.604 1.116 1.00 0.00 C ATOM 825 CZ PHE A 55 4.271 -9.117 1.941 1.00 0.00 C ATOM 0 H PHE A 55 0.907 -7.062 -1.136 1.00 0.00 H new ATOM 0 HA PHE A 55 3.363 -5.339 -1.116 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.544 -8.012 -2.390 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.151 -7.322 -2.500 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.576 -8.456 -0.029 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.730 -7.641 -0.758 1.00 0.00 H new ATOM 0 HE1 PHE A 55 2.158 -9.458 2.164 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.311 -8.646 1.435 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.524 -9.554 2.896 1.00 0.00 H new ATOM 835 N CYS A 56 3.436 -4.891 -3.708 1.00 0.00 N ATOM 836 CA CYS A 56 3.208 -4.226 -5.022 1.00 0.00 C ATOM 837 C CYS A 56 3.882 -4.997 -6.170 1.00 0.00 C ATOM 838 O CYS A 56 4.581 -4.409 -6.969 1.00 0.00 O ATOM 839 CB CYS A 56 3.838 -2.842 -4.871 1.00 0.00 C ATOM 840 SG CYS A 56 2.577 -1.573 -5.150 1.00 0.00 S ATOM 0 H CYS A 56 4.411 -4.981 -3.424 1.00 0.00 H new ATOM 0 HA CYS A 56 2.147 -4.182 -5.270 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.266 -2.732 -3.875 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.654 -2.722 -5.584 1.00 0.00 H new ATOM 845 N PRO A 57 3.641 -6.287 -6.230 1.00 0.00 N ATOM 846 CA PRO A 57 4.227 -7.122 -7.308 1.00 0.00 C ATOM 847 C PRO A 57 3.816 -6.585 -8.682 1.00 0.00 C ATOM 848 O PRO A 57 2.846 -7.026 -9.267 1.00 0.00 O ATOM 849 CB PRO A 57 3.597 -8.494 -7.052 1.00 0.00 C ATOM 850 CG PRO A 57 2.664 -8.387 -5.830 1.00 0.00 C ATOM 851 CD PRO A 57 2.787 -6.977 -5.238 1.00 0.00 C ATOM 0 HA PRO A 57 5.317 -7.140 -7.304 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.037 -8.822 -7.928 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.372 -9.239 -6.872 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.633 -8.585 -6.123 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.932 -9.135 -5.084 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.815 -6.494 -5.134 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.244 -6.991 -4.249 1.00 0.00 H new