USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 165:sc= 0 USER MOD Single : A 5 THR OG1 : rot -87:sc= 1.13 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.167 F(o=-3.6!,f=-0.17) USER MOD Single : A 20 THR OG1 : rot 180:sc=-0.00192 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 140:sc= 0.0196 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 160:sc= -0.0656 (180deg=-0.469) USER MOD Single : A 39 MET CE :methyl -169:sc= -0.0193 (180deg=-0.219) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0296 USER MOD Single : A 44 THR OG1 : rot 111:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.678 K(o=-0.68,f=-9!) USER MOD Single : A 47 TYR OH : rot 160:sc= 1.2 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.165 0.982 -1.800 1.00 0.00 N ATOM 65 CA THR A 5 8.299 -0.160 -1.995 1.00 0.00 C ATOM 66 C THR A 5 8.798 -1.080 -3.103 1.00 0.00 C ATOM 67 O THR A 5 9.712 -0.746 -3.861 1.00 0.00 O ATOM 68 CB THR A 5 6.888 0.319 -2.338 1.00 0.00 C ATOM 69 OG1 THR A 5 6.921 1.318 -3.343 1.00 0.00 O ATOM 70 CG2 THR A 5 6.132 0.879 -1.162 1.00 0.00 C ATOM 0 HA THR A 5 8.295 -0.729 -1.065 1.00 0.00 H new ATOM 0 HB THR A 5 6.368 -0.574 -2.685 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.042 2.197 -2.927 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.141 1.197 -1.485 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.035 0.112 -0.394 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.673 1.734 -0.755 1.00 0.00 H new ATOM 78 N VAL A 6 8.137 -2.219 -3.211 1.00 0.00 N ATOM 79 CA VAL A 6 8.419 -3.201 -4.244 1.00 0.00 C ATOM 80 C VAL A 6 7.206 -3.230 -5.136 1.00 0.00 C ATOM 81 O VAL A 6 6.344 -2.367 -5.001 1.00 0.00 O ATOM 82 CB VAL A 6 8.651 -4.625 -3.678 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.854 -5.290 -4.333 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.788 -4.606 -2.163 1.00 0.00 C ATOM 0 H VAL A 6 7.384 -2.491 -2.580 1.00 0.00 H new ATOM 0 HA VAL A 6 9.334 -2.919 -4.765 1.00 0.00 H new ATOM 0 HB VAL A 6 7.771 -5.221 -3.920 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.991 -6.287 -3.915 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.687 -5.367 -5.407 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.746 -4.693 -4.146 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.950 -5.621 -1.800 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.635 -3.981 -1.882 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.877 -4.203 -1.720 1.00 0.00 H new ATOM 94 N GLY A 7 7.128 -4.222 -6.007 1.00 0.00 N ATOM 95 CA GLY A 7 5.976 -4.369 -6.892 1.00 0.00 C ATOM 96 C GLY A 7 5.437 -3.043 -7.389 1.00 0.00 C ATOM 97 O GLY A 7 6.189 -2.208 -7.890 1.00 0.00 O ATOM 0 H GLY A 7 7.845 -4.938 -6.123 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.258 -4.984 -7.747 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.185 -4.901 -6.364 1.00 0.00 H new ATOM 101 N GLY A 8 4.137 -2.850 -7.176 1.00 0.00 N ATOM 102 CA GLY A 8 3.455 -1.612 -7.528 1.00 0.00 C ATOM 103 C GLY A 8 3.894 -0.972 -8.827 1.00 0.00 C ATOM 104 O GLY A 8 4.202 -1.650 -9.809 1.00 0.00 O ATOM 0 H GLY A 8 3.528 -3.551 -6.753 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.385 -1.811 -7.585 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.603 -0.894 -6.721 1.00 0.00 H new ATOM 108 N ASN A 9 3.928 0.349 -8.810 1.00 0.00 N ATOM 109 CA ASN A 9 4.344 1.132 -9.965 1.00 0.00 C ATOM 110 C ASN A 9 5.047 2.407 -9.515 1.00 0.00 C ATOM 111 O ASN A 9 5.408 3.255 -10.330 1.00 0.00 O ATOM 112 CB ASN A 9 3.167 1.447 -10.912 1.00 0.00 C ATOM 113 CG ASN A 9 1.968 2.135 -10.274 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.036 2.383 -8.987 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.984 2.441 -10.948 1.00 0.00 N flip ATOM 0 H ASN A 9 3.669 0.910 -7.998 1.00 0.00 H new ATOM 0 HA ASN A 9 5.049 0.528 -10.535 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.535 2.077 -11.721 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.829 0.514 -11.363 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.965 2.233 -11.946 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.188 2.902 -10.508 1.00 0.00 H new ATOM 147 N ALA A 13 8.765 5.453 -4.123 1.00 0.00 N ATOM 148 CA ALA A 13 7.813 6.050 -3.198 1.00 0.00 C ATOM 149 C ALA A 13 7.460 5.079 -2.080 1.00 0.00 C ATOM 150 O ALA A 13 7.263 3.886 -2.315 1.00 0.00 O ATOM 151 CB ALA A 13 6.556 6.507 -3.924 1.00 0.00 C ATOM 0 HA ALA A 13 8.286 6.926 -2.755 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.863 6.949 -3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.821 7.248 -4.678 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.083 5.652 -4.406 1.00 0.00 H new ATOM 157 N PRO A 14 7.367 5.592 -0.847 1.00 0.00 N ATOM 158 CA PRO A 14 7.028 4.795 0.325 1.00 0.00 C ATOM 159 C PRO A 14 5.523 4.718 0.553 1.00 0.00 C ATOM 160 O PRO A 14 4.753 5.442 -0.079 1.00 0.00 O ATOM 161 CB PRO A 14 7.692 5.577 1.454 1.00 0.00 C ATOM 162 CG PRO A 14 7.658 7.008 1.011 1.00 0.00 C ATOM 163 CD PRO A 14 7.576 7.009 -0.500 1.00 0.00 C ATOM 0 HA PRO A 14 7.356 3.759 0.237 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.157 5.443 2.394 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.715 5.240 1.618 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.800 7.524 1.443 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.550 7.536 1.348 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.755 7.632 -0.855 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.489 7.399 -0.949 1.00 0.00 H new ATOM 171 N CYS A 15 5.101 3.858 1.468 1.00 0.00 N ATOM 172 CA CYS A 15 3.683 3.728 1.771 1.00 0.00 C ATOM 173 C CYS A 15 3.233 4.911 2.623 1.00 0.00 C ATOM 174 O CYS A 15 3.955 5.334 3.524 1.00 0.00 O ATOM 175 CB CYS A 15 3.403 2.445 2.553 1.00 0.00 C ATOM 176 SG CYS A 15 4.469 1.034 2.123 1.00 0.00 S ATOM 0 H CYS A 15 5.712 3.246 2.008 1.00 0.00 H new ATOM 0 HA CYS A 15 3.140 3.700 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.514 2.654 3.617 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.364 2.158 2.392 1.00 0.00 H new ATOM 181 N VAL A 16 2.044 5.428 2.363 1.00 0.00 N ATOM 182 CA VAL A 16 1.518 6.540 3.142 1.00 0.00 C ATOM 183 C VAL A 16 0.413 6.045 4.066 1.00 0.00 C ATOM 184 O VAL A 16 -0.672 5.693 3.609 1.00 0.00 O ATOM 185 CB VAL A 16 0.976 7.666 2.235 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.407 8.811 3.060 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.071 8.181 1.317 1.00 0.00 C ATOM 0 H VAL A 16 1.426 5.098 1.622 1.00 0.00 H new ATOM 0 HA VAL A 16 2.337 6.951 3.732 1.00 0.00 H new ATOM 0 HB VAL A 16 0.171 7.248 1.630 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.033 9.589 2.394 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.409 8.442 3.681 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.189 9.224 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.672 8.974 0.684 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.893 8.573 1.916 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.434 7.366 0.691 1.00 0.00 H new ATOM 197 N PHE A 17 0.698 6.002 5.360 1.00 0.00 N ATOM 198 CA PHE A 17 -0.265 5.535 6.336 1.00 0.00 C ATOM 199 C PHE A 17 -0.776 6.674 7.199 1.00 0.00 C ATOM 200 O PHE A 17 -0.016 7.563 7.586 1.00 0.00 O ATOM 201 CB PHE A 17 0.363 4.478 7.236 1.00 0.00 C ATOM 202 CG PHE A 17 0.740 3.206 6.534 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.210 2.436 5.887 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.051 2.776 6.542 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.154 1.258 5.257 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.425 1.604 5.917 1.00 0.00 C ATOM 207 CZ PHE A 17 1.475 0.836 5.270 1.00 0.00 C ATOM 0 H PHE A 17 1.594 6.287 5.755 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.103 5.106 5.787 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.254 4.899 7.702 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.335 4.242 8.039 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.242 2.756 5.873 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.799 3.368 7.047 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.595 0.665 4.753 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.457 1.287 5.933 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.759 -0.083 4.780 1.00 0.00 H new ATOM 217 N PRO A 18 -2.075 6.652 7.523 1.00 0.00 N ATOM 218 CA PRO A 18 -2.995 5.610 7.074 1.00 0.00 C ATOM 219 C PRO A 18 -3.571 5.921 5.697 1.00 0.00 C ATOM 220 O PRO A 18 -4.027 7.039 5.456 1.00 0.00 O ATOM 221 CB PRO A 18 -4.109 5.639 8.132 1.00 0.00 C ATOM 222 CG PRO A 18 -3.824 6.817 9.023 1.00 0.00 C ATOM 223 CD PRO A 18 -2.764 7.644 8.344 1.00 0.00 C ATOM 0 HA PRO A 18 -2.505 4.641 6.978 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.088 5.736 7.662 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.122 4.713 8.706 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.727 7.406 9.183 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.483 6.484 10.003 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.196 8.443 7.741 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.093 8.115 9.062 1.00 0.00 H new ATOM 231 N PHE A 19 -3.594 4.943 4.798 1.00 0.00 N ATOM 232 CA PHE A 19 -4.165 5.193 3.483 1.00 0.00 C ATOM 233 C PHE A 19 -5.546 4.582 3.412 1.00 0.00 C ATOM 234 O PHE A 19 -6.082 4.141 4.420 1.00 0.00 O ATOM 235 CB PHE A 19 -3.277 4.693 2.323 1.00 0.00 C ATOM 236 CG PHE A 19 -3.088 3.207 2.214 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.137 2.554 2.970 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.842 2.473 1.316 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.937 1.194 2.833 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.651 1.116 1.177 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.696 0.474 1.933 1.00 0.00 C ATOM 0 H PHE A 19 -3.236 4.000 4.949 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.230 6.274 3.356 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.705 5.052 1.387 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.295 5.155 2.422 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.542 3.112 3.677 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.590 2.970 0.716 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.188 0.695 3.429 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.250 0.556 0.475 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.541 -0.589 1.822 1.00 0.00 H new ATOM 251 N THR A 20 -6.125 4.564 2.236 1.00 0.00 N ATOM 252 CA THR A 20 -7.444 4.004 2.071 1.00 0.00 C ATOM 253 C THR A 20 -7.563 3.332 0.717 1.00 0.00 C ATOM 254 O THR A 20 -7.425 3.979 -0.320 1.00 0.00 O ATOM 255 CB THR A 20 -8.506 5.103 2.223 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.463 5.681 3.514 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.916 4.618 2.001 1.00 0.00 C ATOM 0 H THR A 20 -5.705 4.930 1.381 1.00 0.00 H new ATOM 0 HA THR A 20 -7.608 3.253 2.844 1.00 0.00 H new ATOM 0 HB THR A 20 -8.259 5.832 1.451 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.148 6.378 3.583 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.610 5.449 2.125 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.008 4.216 0.992 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.151 3.838 2.725 1.00 0.00 H new ATOM 265 N PHE A 21 -7.829 2.037 0.737 1.00 0.00 N ATOM 266 CA PHE A 21 -7.987 1.278 -0.486 1.00 0.00 C ATOM 267 C PHE A 21 -9.425 0.897 -0.650 1.00 0.00 C ATOM 268 O PHE A 21 -10.007 0.300 0.252 1.00 0.00 O ATOM 269 CB PHE A 21 -7.189 -0.018 -0.466 1.00 0.00 C ATOM 270 CG PHE A 21 -7.210 -0.776 -1.778 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.488 -0.332 -2.872 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.933 -1.953 -1.904 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.473 -1.045 -4.056 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.929 -2.667 -3.092 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.192 -2.215 -4.167 1.00 0.00 C ATOM 0 H PHE A 21 -7.940 1.490 1.591 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.631 1.910 -1.299 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.155 0.208 -0.206 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.582 -0.662 0.320 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.926 0.588 -2.799 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.507 -2.318 -1.065 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.897 -0.684 -4.895 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.503 -3.578 -3.176 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.179 -2.775 -5.090 1.00 0.00 H new ATOM 285 N LEU A 22 -9.942 1.147 -1.832 1.00 0.00 N ATOM 286 CA LEU A 22 -11.265 0.772 -2.220 1.00 0.00 C ATOM 287 C LEU A 22 -12.288 0.861 -1.091 1.00 0.00 C ATOM 288 O LEU A 22 -13.148 -0.011 -0.923 1.00 0.00 O ATOM 289 CB LEU A 22 -11.110 -0.606 -2.781 1.00 0.00 C ATOM 290 CG LEU A 22 -10.609 -0.631 -4.216 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.680 -0.127 -5.104 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.392 0.232 -4.435 1.00 0.00 C ATOM 0 H LEU A 22 -9.429 1.633 -2.567 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.679 1.464 -2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.417 -1.168 -2.154 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.071 -1.118 -2.732 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.336 -1.663 -4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.332 -0.140 -6.137 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.560 -0.763 -5.009 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -11.937 0.894 -4.821 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.085 0.170 -5.479 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.630 1.266 -4.188 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.580 -0.116 -3.797 1.00 0.00 H new ATOM 304 N GLY A 23 -12.201 1.956 -0.355 1.00 0.00 N ATOM 305 CA GLY A 23 -13.127 2.220 0.733 1.00 0.00 C ATOM 306 C GLY A 23 -12.633 1.865 2.136 1.00 0.00 C ATOM 307 O GLY A 23 -13.299 2.222 3.108 1.00 0.00 O ATOM 0 H GLY A 23 -11.495 2.679 -0.492 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.383 3.279 0.717 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.047 1.667 0.543 1.00 0.00 H new ATOM 311 N ASN A 24 -11.513 1.151 2.287 1.00 0.00 N ATOM 312 CA ASN A 24 -11.057 0.785 3.619 1.00 0.00 C ATOM 313 C ASN A 24 -9.750 1.476 3.983 1.00 0.00 C ATOM 314 O ASN A 24 -8.812 1.503 3.189 1.00 0.00 O ATOM 315 CB ASN A 24 -10.872 -0.721 3.688 1.00 0.00 C ATOM 316 CG ASN A 24 -12.113 -1.462 3.250 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.152 -1.398 3.906 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.021 -2.142 2.119 1.00 0.00 N ATOM 0 H ASN A 24 -10.923 0.825 1.521 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.813 1.109 4.334 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.033 -1.013 3.056 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.618 -1.009 4.708 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.833 -2.642 1.757 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.138 -2.166 1.609 1.00 0.00 H new ATOM 325 N LYS A 25 -9.690 2.024 5.191 1.00 0.00 N ATOM 326 CA LYS A 25 -8.513 2.702 5.674 1.00 0.00 C ATOM 327 C LYS A 25 -7.465 1.692 6.119 1.00 0.00 C ATOM 328 O LYS A 25 -7.738 0.843 6.974 1.00 0.00 O ATOM 329 CB LYS A 25 -8.914 3.580 6.843 1.00 0.00 C ATOM 330 CG LYS A 25 -10.022 4.567 6.512 1.00 0.00 C ATOM 331 CD LYS A 25 -10.417 5.384 7.726 1.00 0.00 C ATOM 332 CE LYS A 25 -9.306 6.337 8.151 1.00 0.00 C ATOM 333 NZ LYS A 25 -9.668 7.110 9.370 1.00 0.00 N ATOM 0 H LYS A 25 -10.462 2.006 5.857 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.084 3.309 4.877 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.238 2.946 7.668 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.040 4.131 7.189 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.691 5.233 5.715 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.891 4.028 6.136 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.319 5.953 7.503 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.658 4.715 8.552 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.395 5.770 8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.089 7.027 7.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.885 7.745 9.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.523 7.672 9.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.850 6.454 10.156 1.00 0.00 H new ATOM 347 N TYR A 26 -6.273 1.766 5.537 1.00 0.00 N ATOM 348 CA TYR A 26 -5.212 0.846 5.874 1.00 0.00 C ATOM 349 C TYR A 26 -4.100 1.553 6.617 1.00 0.00 C ATOM 350 O TYR A 26 -3.461 2.471 6.105 1.00 0.00 O ATOM 351 CB TYR A 26 -4.673 0.189 4.612 1.00 0.00 C ATOM 352 CG TYR A 26 -5.697 -0.628 3.863 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.910 -0.962 4.439 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.446 -1.065 2.580 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.841 -1.703 3.756 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.370 -1.812 1.886 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.572 -2.128 2.479 1.00 0.00 C ATOM 358 OH TYR A 26 -8.504 -2.876 1.799 1.00 0.00 O ATOM 0 H TYR A 26 -6.025 2.457 4.829 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.618 0.075 6.529 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.284 0.962 3.949 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.834 -0.454 4.879 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.128 -0.633 5.444 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.506 -0.816 2.110 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.783 -1.951 4.222 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.154 -2.148 0.883 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.274 -2.899 0.847 1.00 0.00 H new ATOM 368 N GLU A 27 -3.887 1.112 7.831 1.00 0.00 N ATOM 369 CA GLU A 27 -2.868 1.667 8.691 1.00 0.00 C ATOM 370 C GLU A 27 -1.603 0.823 8.626 1.00 0.00 C ATOM 371 O GLU A 27 -0.534 1.234 9.079 1.00 0.00 O ATOM 372 CB GLU A 27 -3.414 1.724 10.107 1.00 0.00 C ATOM 373 CG GLU A 27 -4.625 2.636 10.252 1.00 0.00 C ATOM 374 CD GLU A 27 -5.259 2.556 11.621 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.570 2.857 12.615 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.449 2.192 11.701 1.00 0.00 O ATOM 0 H GLU A 27 -4.419 0.352 8.255 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.607 2.673 8.363 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.686 0.717 10.424 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.627 2.068 10.778 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.324 3.665 10.056 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.366 2.371 9.498 1.00 0.00 H new ATOM 383 N SER A 28 -1.744 -0.352 8.045 1.00 0.00 N ATOM 384 CA SER A 28 -0.656 -1.280 7.879 1.00 0.00 C ATOM 385 C SER A 28 -0.670 -1.781 6.446 1.00 0.00 C ATOM 386 O SER A 28 -1.486 -1.320 5.641 1.00 0.00 O ATOM 387 CB SER A 28 -0.838 -2.438 8.852 1.00 0.00 C ATOM 388 OG SER A 28 -2.182 -2.900 8.837 1.00 0.00 O ATOM 0 H SER A 28 -2.632 -0.688 7.672 1.00 0.00 H new ATOM 0 HA SER A 28 0.300 -0.798 8.084 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.165 -3.253 8.585 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.569 -2.119 9.859 1.00 0.00 H new ATOM 0 HG SER A 28 -2.279 -3.645 9.467 1.00 0.00 H new ATOM 394 N CYS A 29 0.198 -2.724 6.117 1.00 0.00 N ATOM 395 CA CYS A 29 0.216 -3.268 4.773 1.00 0.00 C ATOM 396 C CYS A 29 -1.081 -3.995 4.490 1.00 0.00 C ATOM 397 O CYS A 29 -1.904 -4.204 5.382 1.00 0.00 O ATOM 398 CB CYS A 29 1.379 -4.229 4.575 1.00 0.00 C ATOM 399 SG CYS A 29 3.011 -3.427 4.538 1.00 0.00 S ATOM 0 H CYS A 29 0.889 -3.123 6.753 1.00 0.00 H new ATOM 0 HA CYS A 29 0.335 -2.433 4.082 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.367 -4.966 5.378 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.232 -4.772 3.641 1.00 0.00 H new ATOM 404 N THR A 30 -1.256 -4.385 3.256 1.00 0.00 N ATOM 405 CA THR A 30 -2.450 -5.093 2.851 1.00 0.00 C ATOM 406 C THR A 30 -2.135 -6.008 1.684 1.00 0.00 C ATOM 407 O THR A 30 -1.059 -5.942 1.095 1.00 0.00 O ATOM 408 CB THR A 30 -3.552 -4.106 2.420 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.760 -4.791 2.145 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.180 -3.321 1.174 1.00 0.00 C ATOM 0 H THR A 30 -0.584 -4.225 2.506 1.00 0.00 H new ATOM 0 HA THR A 30 -2.802 -5.676 3.702 1.00 0.00 H new ATOM 0 HB THR A 30 -3.673 -3.416 3.255 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.516 -4.272 2.490 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.992 -2.642 0.916 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.273 -2.747 1.363 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.007 -4.010 0.348 1.00 0.00 H new ATOM 418 N SER A 31 -3.108 -6.802 1.325 1.00 0.00 N ATOM 419 CA SER A 31 -3.014 -7.687 0.192 1.00 0.00 C ATOM 420 C SER A 31 -4.301 -7.520 -0.599 1.00 0.00 C ATOM 421 O SER A 31 -4.744 -8.411 -1.329 1.00 0.00 O ATOM 422 CB SER A 31 -2.780 -9.127 0.647 1.00 0.00 C ATOM 423 OG SER A 31 -3.730 -9.522 1.619 1.00 0.00 O ATOM 0 H SER A 31 -4.000 -6.854 1.817 1.00 0.00 H new ATOM 0 HA SER A 31 -2.161 -7.442 -0.441 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.837 -9.795 -0.212 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.775 -9.221 1.059 1.00 0.00 H new ATOM 0 HG SER A 31 -3.556 -10.448 1.889 1.00 0.00 H new ATOM 429 N ALA A 32 -4.889 -6.333 -0.404 1.00 0.00 N ATOM 430 CA ALA A 32 -6.136 -5.930 -1.035 1.00 0.00 C ATOM 431 C ALA A 32 -6.024 -5.919 -2.543 1.00 0.00 C ATOM 432 O ALA A 32 -5.028 -5.468 -3.101 1.00 0.00 O ATOM 433 CB ALA A 32 -6.549 -4.547 -0.537 1.00 0.00 C ATOM 0 H ALA A 32 -4.498 -5.618 0.209 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.896 -6.662 -0.762 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.484 -4.253 -1.014 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.687 -4.576 0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.772 -3.824 -0.785 1.00 0.00 H new ATOM 439 N GLY A 33 -7.056 -6.425 -3.196 1.00 0.00 N ATOM 440 CA GLY A 33 -7.064 -6.474 -4.639 1.00 0.00 C ATOM 441 C GLY A 33 -6.123 -7.530 -5.182 1.00 0.00 C ATOM 442 O GLY A 33 -6.036 -7.725 -6.394 1.00 0.00 O ATOM 0 H GLY A 33 -7.891 -6.804 -2.750 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.076 -6.678 -4.988 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.781 -5.499 -5.035 1.00 0.00 H new ATOM 446 N ARG A 34 -5.401 -8.205 -4.288 1.00 0.00 N ATOM 447 CA ARG A 34 -4.453 -9.226 -4.692 1.00 0.00 C ATOM 448 C ARG A 34 -4.911 -10.613 -4.259 1.00 0.00 C ATOM 449 O ARG A 34 -5.416 -11.393 -5.071 1.00 0.00 O ATOM 450 CB ARG A 34 -3.078 -8.941 -4.088 1.00 0.00 C ATOM 451 CG ARG A 34 -2.541 -7.552 -4.377 1.00 0.00 C ATOM 452 CD ARG A 34 -1.028 -7.556 -4.445 1.00 0.00 C ATOM 453 NE ARG A 34 -0.532 -8.521 -5.423 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.564 -8.335 -6.742 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.039 -7.205 -7.243 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.131 -9.289 -7.552 1.00 0.00 N ATOM 0 H ARG A 34 -5.459 -8.058 -3.280 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.391 -9.203 -5.780 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.134 -9.078 -3.008 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.369 -9.677 -4.467 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.950 -7.190 -5.320 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.871 -6.862 -3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.673 -6.559 -4.706 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.620 -7.792 -3.462 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.136 -9.393 -5.074 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.381 -6.475 -6.619 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.062 -7.065 -8.253 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.226 -10.163 -7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.154 -9.150 -8.562 1.00 0.00 H new ATOM 500 N LYS A 38 1.576 -11.622 -2.456 1.00 0.00 N ATOM 501 CA LYS A 38 2.368 -10.403 -2.461 1.00 0.00 C ATOM 502 C LYS A 38 1.621 -9.273 -1.764 1.00 0.00 C ATOM 503 O LYS A 38 0.669 -8.724 -2.312 1.00 0.00 O ATOM 504 CB LYS A 38 2.675 -9.990 -3.900 1.00 0.00 C ATOM 505 CG LYS A 38 3.322 -11.085 -4.719 1.00 0.00 C ATOM 506 CD LYS A 38 3.278 -10.783 -6.207 1.00 0.00 C ATOM 507 CE LYS A 38 3.727 -11.980 -7.027 1.00 0.00 C ATOM 508 NZ LYS A 38 2.828 -13.152 -6.842 1.00 0.00 N ATOM 0 HA LYS A 38 3.298 -10.596 -1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.749 -9.683 -4.386 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.332 -9.121 -3.887 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.358 -11.209 -4.405 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.815 -12.030 -4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.264 -10.503 -6.493 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.919 -9.929 -6.426 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.754 -11.707 -8.082 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.743 -12.254 -6.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.948 -13.811 -7.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.067 -13.636 -5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.840 -12.829 -6.806 1.00 0.00 H new ATOM 522 N MET A 39 2.052 -8.916 -0.566 1.00 0.00 N ATOM 523 CA MET A 39 1.411 -7.843 0.159 1.00 0.00 C ATOM 524 C MET A 39 1.983 -6.514 -0.305 1.00 0.00 C ATOM 525 O MET A 39 3.152 -6.428 -0.678 1.00 0.00 O ATOM 526 CB MET A 39 1.597 -8.024 1.662 1.00 0.00 C ATOM 527 CG MET A 39 1.033 -9.333 2.194 1.00 0.00 C ATOM 528 SD MET A 39 0.964 -9.380 3.996 1.00 0.00 S ATOM 529 CE MET A 39 2.699 -9.239 4.411 1.00 0.00 C ATOM 0 H MET A 39 2.837 -9.352 -0.082 1.00 0.00 H new ATOM 0 HA MET A 39 0.340 -7.858 -0.044 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.660 -7.975 1.896 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.118 -7.194 2.181 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.031 -9.482 1.792 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.646 -10.160 1.836 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.838 -9.448 5.472 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.273 -9.954 3.822 1.00 0.00 H new ATOM 0 HE3 MET A 39 3.044 -8.229 4.192 1.00 0.00 H new ATOM 539 N TRP A 40 1.150 -5.491 -0.310 1.00 0.00 N ATOM 540 CA TRP A 40 1.557 -4.176 -0.764 1.00 0.00 C ATOM 541 C TRP A 40 1.035 -3.072 0.160 1.00 0.00 C ATOM 542 O TRP A 40 0.547 -3.335 1.261 1.00 0.00 O ATOM 543 CB TRP A 40 1.031 -3.944 -2.184 1.00 0.00 C ATOM 544 CG TRP A 40 -0.467 -4.010 -2.265 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.268 -5.117 -2.189 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.345 -2.897 -2.388 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.584 -4.746 -2.272 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.656 -3.391 -2.394 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.143 -1.529 -2.498 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.760 -2.561 -2.501 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.238 -0.702 -2.602 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.530 -1.221 -2.603 1.00 0.00 C ATOM 0 H TRP A 40 0.179 -5.547 -0.002 1.00 0.00 H new ATOM 0 HA TRP A 40 2.646 -4.137 -0.752 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.367 -2.969 -2.537 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.460 -4.690 -2.853 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.915 -6.132 -2.080 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.381 -5.382 -2.247 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.143 -1.120 -2.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.764 -2.960 -2.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.093 0.365 -2.684 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.369 -0.547 -2.687 1.00 0.00 H new ATOM 563 N CYS A 41 1.151 -1.839 -0.314 1.00 0.00 N ATOM 564 CA CYS A 41 0.716 -0.654 0.414 1.00 0.00 C ATOM 565 C CYS A 41 0.534 0.499 -0.572 1.00 0.00 C ATOM 566 O CYS A 41 1.151 0.502 -1.635 1.00 0.00 O ATOM 567 CB CYS A 41 1.775 -0.269 1.448 1.00 0.00 C ATOM 568 SG CYS A 41 3.422 0.016 0.715 1.00 0.00 S ATOM 0 H CYS A 41 1.555 -1.631 -1.227 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.226 -0.863 0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.455 0.633 1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.848 -1.059 2.195 1.00 0.00 H new ATOM 573 N ALA A 42 -0.289 1.484 -0.230 1.00 0.00 N ATOM 574 CA ALA A 42 -0.482 2.624 -1.120 1.00 0.00 C ATOM 575 C ALA A 42 0.616 3.637 -0.890 1.00 0.00 C ATOM 576 O ALA A 42 1.085 3.808 0.234 1.00 0.00 O ATOM 577 CB ALA A 42 -1.832 3.287 -0.913 1.00 0.00 C ATOM 0 H ALA A 42 -0.823 1.518 0.638 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.447 2.253 -2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.932 4.130 -1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.625 2.566 -1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.909 3.642 0.115 1.00 0.00 H new ATOM 583 N THR A 43 1.021 4.306 -1.947 1.00 0.00 N ATOM 584 CA THR A 43 2.065 5.302 -1.850 1.00 0.00 C ATOM 585 C THR A 43 1.462 6.702 -1.854 1.00 0.00 C ATOM 586 O THR A 43 2.171 7.710 -1.945 1.00 0.00 O ATOM 587 CB THR A 43 3.061 5.084 -2.981 1.00 0.00 C ATOM 588 OG1 THR A 43 2.429 5.190 -4.243 1.00 0.00 O ATOM 589 CG2 THR A 43 3.691 3.715 -2.915 1.00 0.00 C ATOM 0 H THR A 43 0.642 4.178 -2.885 1.00 0.00 H new ATOM 0 HA THR A 43 2.603 5.202 -0.907 1.00 0.00 H new ATOM 0 HB THR A 43 3.824 5.854 -2.864 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.090 5.048 -4.953 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.395 3.598 -3.739 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.219 3.603 -1.968 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.915 2.953 -2.991 1.00 0.00 H new ATOM 597 N THR A 44 0.142 6.735 -1.709 1.00 0.00 N ATOM 598 CA THR A 44 -0.621 7.970 -1.640 1.00 0.00 C ATOM 599 C THR A 44 -1.599 7.868 -0.469 1.00 0.00 C ATOM 600 O THR A 44 -2.003 6.763 -0.096 1.00 0.00 O ATOM 601 CB THR A 44 -1.374 8.230 -2.954 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.129 7.094 -3.347 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.465 8.600 -4.109 1.00 0.00 C ATOM 0 H THR A 44 -0.432 5.895 -1.636 1.00 0.00 H new ATOM 0 HA THR A 44 0.058 8.809 -1.486 1.00 0.00 H new ATOM 0 HB THR A 44 -2.026 9.077 -2.739 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.085 7.292 -3.264 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.064 8.769 -5.004 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.084 9.509 -3.863 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.239 7.789 -4.292 1.00 0.00 H new ATOM 611 N ALA A 45 -1.962 9.004 0.123 1.00 0.00 N ATOM 612 CA ALA A 45 -2.881 9.014 1.267 1.00 0.00 C ATOM 613 C ALA A 45 -4.211 8.352 0.919 1.00 0.00 C ATOM 614 O ALA A 45 -4.753 7.575 1.704 1.00 0.00 O ATOM 615 CB ALA A 45 -3.101 10.434 1.761 1.00 0.00 C ATOM 0 H ALA A 45 -1.638 9.927 -0.166 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.423 8.434 2.068 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.785 10.422 2.610 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.148 10.864 2.069 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.528 11.036 0.959 1.00 0.00 H new ATOM 621 N ASN A 46 -4.725 8.635 -0.268 1.00 0.00 N ATOM 622 CA ASN A 46 -5.970 8.031 -0.716 1.00 0.00 C ATOM 623 C ASN A 46 -5.707 7.256 -1.997 1.00 0.00 C ATOM 624 O ASN A 46 -5.420 7.836 -3.046 1.00 0.00 O ATOM 625 CB ASN A 46 -7.069 9.082 -0.925 1.00 0.00 C ATOM 626 CG ASN A 46 -8.412 8.454 -1.216 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.604 7.813 -2.244 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.345 8.610 -0.292 1.00 0.00 N ATOM 0 H ASN A 46 -4.301 9.277 -0.937 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.330 7.352 0.056 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.147 9.706 -0.034 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.790 9.738 -1.750 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.265 8.189 -0.420 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.144 9.151 0.549 1.00 0.00 H new ATOM 635 N TYR A 47 -5.767 5.940 -1.896 1.00 0.00 N ATOM 636 CA TYR A 47 -5.496 5.080 -3.035 1.00 0.00 C ATOM 637 C TYR A 47 -6.606 5.154 -4.074 1.00 0.00 C ATOM 638 O TYR A 47 -6.330 5.116 -5.258 1.00 0.00 O ATOM 639 CB TYR A 47 -5.261 3.641 -2.579 1.00 0.00 C ATOM 640 CG TYR A 47 -4.743 2.728 -3.674 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.594 2.193 -4.636 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.397 2.408 -3.753 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.112 1.366 -5.633 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.917 1.584 -4.746 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.778 1.066 -5.682 1.00 0.00 C ATOM 646 OH TYR A 47 -3.305 0.244 -6.675 1.00 0.00 O ATOM 0 H TYR A 47 -6.001 5.443 -1.037 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.585 5.440 -3.513 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.549 3.643 -1.754 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.196 3.235 -2.192 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.648 2.428 -4.603 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.712 2.812 -3.022 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.786 0.958 -6.371 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.865 1.345 -4.789 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.339 0.376 -6.777 1.00 0.00 H new ATOM 656 N ASP A 48 -7.856 5.263 -3.642 1.00 0.00 N ATOM 657 CA ASP A 48 -8.975 5.350 -4.583 1.00 0.00 C ATOM 658 C ASP A 48 -8.767 6.471 -5.604 1.00 0.00 C ATOM 659 O ASP A 48 -9.174 6.358 -6.762 1.00 0.00 O ATOM 660 CB ASP A 48 -10.287 5.597 -3.843 1.00 0.00 C ATOM 661 CG ASP A 48 -10.767 4.391 -3.074 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.173 4.080 -2.024 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.741 3.754 -3.520 1.00 0.00 O ATOM 0 H ASP A 48 -8.123 5.293 -2.658 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.021 4.396 -5.109 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.158 6.432 -3.154 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.053 5.891 -4.561 1.00 0.00 H new ATOM 668 N ASP A 49 -8.159 7.559 -5.153 1.00 0.00 N ATOM 669 CA ASP A 49 -7.907 8.729 -5.992 1.00 0.00 C ATOM 670 C ASP A 49 -6.742 8.537 -6.968 1.00 0.00 C ATOM 671 O ASP A 49 -6.931 8.521 -8.186 1.00 0.00 O ATOM 672 CB ASP A 49 -7.607 9.948 -5.112 1.00 0.00 C ATOM 673 CG ASP A 49 -8.805 10.439 -4.334 1.00 0.00 C ATOM 674 OD1 ASP A 49 -9.909 9.896 -4.528 1.00 0.00 O ATOM 675 OD2 ASP A 49 -8.645 11.388 -3.538 1.00 0.00 O ATOM 0 H ASP A 49 -7.825 7.659 -4.194 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.811 8.880 -6.581 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.809 9.695 -4.414 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.235 10.757 -5.741 1.00 0.00 H new ATOM 680 N ASP A 50 -5.530 8.472 -6.429 1.00 0.00 N ATOM 681 CA ASP A 50 -4.314 8.370 -7.246 1.00 0.00 C ATOM 682 C ASP A 50 -3.939 6.943 -7.646 1.00 0.00 C ATOM 683 O ASP A 50 -3.166 6.761 -8.586 1.00 0.00 O ATOM 684 CB ASP A 50 -3.139 9.014 -6.513 1.00 0.00 C ATOM 685 CG ASP A 50 -3.300 10.509 -6.375 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.367 11.198 -7.413 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.364 10.999 -5.230 1.00 0.00 O ATOM 0 H ASP A 50 -5.357 8.488 -5.424 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.537 8.899 -8.172 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.043 8.568 -5.523 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.216 8.798 -7.051 1.00 0.00 H new ATOM 692 N ARG A 51 -4.484 5.950 -6.949 1.00 0.00 N ATOM 693 CA ARG A 51 -4.221 4.542 -7.229 1.00 0.00 C ATOM 694 C ARG A 51 -2.752 4.219 -7.475 1.00 0.00 C ATOM 695 O ARG A 51 -2.404 3.573 -8.466 1.00 0.00 O ATOM 696 CB ARG A 51 -5.081 4.101 -8.385 1.00 0.00 C ATOM 697 CG ARG A 51 -6.539 4.321 -8.081 1.00 0.00 C ATOM 698 CD ARG A 51 -7.397 3.280 -8.730 1.00 0.00 C ATOM 699 NE ARG A 51 -7.636 3.562 -10.146 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.287 2.740 -10.969 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.733 1.574 -10.530 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.503 3.093 -12.226 1.00 0.00 N ATOM 0 H ARG A 51 -5.124 6.101 -6.169 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.480 3.981 -6.331 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.804 4.655 -9.282 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.904 3.046 -8.594 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.694 4.301 -7.002 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.839 5.310 -8.428 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.919 2.305 -8.631 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.352 3.221 -8.207 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.283 4.440 -10.526 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.579 1.302 -9.559 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.231 0.947 -11.163 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.171 3.995 -12.567 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.001 2.463 -12.854 1.00 0.00 H new ATOM 716 N LYS A 52 -1.903 4.633 -6.551 1.00 0.00 N ATOM 717 CA LYS A 52 -0.484 4.351 -6.643 1.00 0.00 C ATOM 718 C LYS A 52 -0.108 3.426 -5.508 1.00 0.00 C ATOM 719 O LYS A 52 -0.390 3.698 -4.341 1.00 0.00 O ATOM 720 CB LYS A 52 0.327 5.644 -6.639 1.00 0.00 C ATOM 721 CG LYS A 52 0.124 6.441 -7.917 1.00 0.00 C ATOM 722 CD LYS A 52 0.748 7.819 -7.855 1.00 0.00 C ATOM 723 CE LYS A 52 0.484 8.589 -9.142 1.00 0.00 C ATOM 724 NZ LYS A 52 1.180 9.898 -9.164 1.00 0.00 N ATOM 0 H LYS A 52 -2.174 5.168 -5.726 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.255 3.855 -7.586 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.038 6.252 -5.782 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.385 5.409 -6.521 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.552 5.891 -8.755 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.944 6.539 -8.113 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.342 8.369 -7.006 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.822 7.730 -7.693 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.809 7.992 -9.994 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.588 8.748 -9.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.972 10.387 -10.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.851 10.479 -8.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.206 9.747 -9.083 1.00 0.00 H new ATOM 738 N TRP A 53 0.436 2.286 -5.870 1.00 0.00 N ATOM 739 CA TRP A 53 0.755 1.261 -4.902 1.00 0.00 C ATOM 740 C TRP A 53 2.176 0.735 -5.020 1.00 0.00 C ATOM 741 O TRP A 53 2.912 1.059 -5.955 1.00 0.00 O ATOM 742 CB TRP A 53 -0.236 0.130 -5.091 1.00 0.00 C ATOM 743 CG TRP A 53 -0.127 -0.550 -6.405 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.356 -0.044 -7.649 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.243 -1.888 -6.576 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.128 -1.015 -8.591 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.234 -2.171 -7.947 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.584 -2.862 -5.671 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.561 -3.428 -8.441 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.907 -4.115 -6.146 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.895 -4.392 -7.523 1.00 0.00 C ATOM 0 H TRP A 53 0.668 2.045 -6.834 1.00 0.00 H new ATOM 0 HA TRP A 53 0.686 1.699 -3.906 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.090 -0.605 -4.299 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.247 0.523 -4.979 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.669 0.968 -7.861 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.213 -0.897 -9.601 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.599 -2.652 -4.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.553 -3.637 -9.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.173 -4.896 -5.449 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.154 -5.383 -7.866 1.00 0.00 H new ATOM 762 N GLY A 54 2.526 -0.100 -4.049 1.00 0.00 N ATOM 763 CA GLY A 54 3.836 -0.719 -3.983 1.00 0.00 C ATOM 764 C GLY A 54 3.852 -1.843 -2.964 1.00 0.00 C ATOM 765 O GLY A 54 3.247 -1.717 -1.909 1.00 0.00 O ATOM 0 H GLY A 54 1.904 -0.365 -3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.109 -1.108 -4.964 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.583 0.029 -3.718 1.00 0.00 H new ATOM 769 N PHE A 55 4.534 -2.937 -3.274 1.00 0.00 N ATOM 770 CA PHE A 55 4.631 -4.086 -2.384 1.00 0.00 C ATOM 771 C PHE A 55 5.337 -3.736 -1.082 1.00 0.00 C ATOM 772 O PHE A 55 6.126 -2.791 -1.021 1.00 0.00 O ATOM 773 CB PHE A 55 5.426 -5.198 -3.059 1.00 0.00 C ATOM 774 CG PHE A 55 4.700 -5.974 -4.122 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.340 -5.825 -4.323 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.392 -6.882 -4.908 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.685 -6.564 -5.292 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.744 -7.622 -5.875 1.00 0.00 C ATOM 779 CZ PHE A 55 3.386 -7.462 -6.068 1.00 0.00 C ATOM 0 H PHE A 55 5.038 -3.053 -4.153 1.00 0.00 H new ATOM 0 HA PHE A 55 3.613 -4.407 -2.164 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.320 -4.760 -3.503 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.760 -5.896 -2.292 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.784 -5.125 -3.718 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.454 -7.012 -4.761 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.623 -6.437 -5.441 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.297 -8.325 -6.480 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.875 -8.039 -6.825 1.00 0.00 H new ATOM 789 N CYS A 56 5.085 -4.538 -0.065 1.00 0.00 N ATOM 790 CA CYS A 56 5.725 -4.361 1.225 1.00 0.00 C ATOM 791 C CYS A 56 6.945 -5.269 1.302 1.00 0.00 C ATOM 792 O CYS A 56 6.866 -6.447 0.961 1.00 0.00 O ATOM 793 CB CYS A 56 4.743 -4.656 2.360 1.00 0.00 C ATOM 794 SG CYS A 56 3.460 -3.372 2.562 1.00 0.00 S ATOM 0 H CYS A 56 4.437 -5.324 -0.108 1.00 0.00 H new ATOM 0 HA CYS A 56 6.046 -3.325 1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.260 -5.615 2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.297 -4.755 3.293 1.00 0.00 H new