USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 324 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 22 THR OG1 : rot -129:sc= 0.983 USER MOD Set 1.2: A 25 GLN : amide:sc= 0.504 X(o=1.5,f=1.2) USER MOD Set 2.1: A 13 CYS SG : rot 133:sc= 1.31 USER MOD Set 2.2: A 16 CYS SG : rot 180:sc= -1.01 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -0.999 K(o=-0.19,f=-2.9) USER MOD Set 2.4: A 32 ASN : amide:sc= 0 X(o=-0.19,f=-0.24) USER MOD Set 2.5: A 33 THR OG1 : rot 131:sc= 0.506 USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= 0.846 USER MOD Set 3.2: A 23 LYS NZ :NH3+ -111:sc= -0.768 (180deg=-4.17!) USER MOD Single : A 12 GLN : amide:sc= -0.972 K(o=-0.97,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 162:sc= 0.644 (180deg=0.335) USER MOD Single : A 37 ASN : amide:sc= -0.637 K(o=-0.64,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 56 N VAL A 10 -4.804 0.466 -4.831 1.00 0.00 N ATOM 57 CA VAL A 10 -4.245 -0.015 -3.583 1.00 0.00 C ATOM 58 C VAL A 10 -2.725 -0.091 -3.654 1.00 0.00 C ATOM 59 O VAL A 10 -2.149 -0.338 -4.712 1.00 0.00 O ATOM 60 CB VAL A 10 -4.809 -1.400 -3.199 1.00 0.00 C ATOM 61 CG1 VAL A 10 -6.112 -1.261 -2.427 1.00 0.00 C ATOM 62 CG2 VAL A 10 -5.024 -2.265 -4.437 1.00 0.00 C ATOM 0 HA VAL A 10 -4.533 0.702 -2.815 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.075 -1.889 -2.558 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.489 -2.250 -2.168 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.936 -0.690 -1.515 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.847 -0.743 -3.043 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.422 -3.235 -4.139 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.730 -1.774 -5.106 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.074 -2.405 -4.952 1.00 0.00 H new ATOM 72 N TYR A 11 -2.083 0.130 -2.520 1.00 0.00 N ATOM 73 CA TYR A 11 -0.636 0.084 -2.430 1.00 0.00 C ATOM 74 C TYR A 11 -0.231 -1.091 -1.559 1.00 0.00 C ATOM 75 O TYR A 11 -0.633 -1.163 -0.401 1.00 0.00 O ATOM 76 CB TYR A 11 -0.097 1.378 -1.811 1.00 0.00 C ATOM 77 CG TYR A 11 -0.617 2.650 -2.444 1.00 0.00 C ATOM 78 CD1 TYR A 11 0.025 3.219 -3.535 1.00 0.00 C ATOM 79 CD2 TYR A 11 -1.735 3.296 -1.931 1.00 0.00 C ATOM 80 CE1 TYR A 11 -0.433 4.392 -4.102 1.00 0.00 C ATOM 81 CE2 TYR A 11 -2.197 4.473 -2.489 1.00 0.00 C ATOM 82 CZ TYR A 11 -1.544 5.017 -3.576 1.00 0.00 C ATOM 83 OH TYR A 11 -1.993 6.196 -4.129 1.00 0.00 O ATOM 0 H TYR A 11 -2.549 0.346 -1.639 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.221 -0.028 -3.432 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.347 1.388 -0.750 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.991 1.372 -1.882 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.898 2.736 -3.948 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.251 2.872 -1.083 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.077 4.818 -4.954 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.065 4.965 -2.076 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.785 6.505 -3.642 1.00 0.00 H new ATOM 93 N GLN A 12 0.540 -2.016 -2.103 1.00 0.00 N ATOM 94 CA GLN A 12 0.967 -3.173 -1.332 1.00 0.00 C ATOM 95 C GLN A 12 2.470 -3.150 -1.109 1.00 0.00 C ATOM 96 O GLN A 12 3.243 -2.870 -2.023 1.00 0.00 O ATOM 97 CB GLN A 12 0.545 -4.482 -2.013 1.00 0.00 C ATOM 98 CG GLN A 12 0.978 -4.600 -3.465 1.00 0.00 C ATOM 99 CD GLN A 12 0.575 -5.922 -4.095 1.00 0.00 C ATOM 100 OE1 GLN A 12 1.246 -6.419 -4.998 1.00 0.00 O ATOM 101 NE2 GLN A 12 -0.522 -6.500 -3.624 1.00 0.00 N ATOM 0 H GLN A 12 0.881 -1.991 -3.064 1.00 0.00 H new ATOM 0 HA GLN A 12 0.474 -3.123 -0.361 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.961 -5.320 -1.453 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.540 -4.571 -1.961 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.540 -3.782 -4.037 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.061 -4.489 -3.527 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.051 -6.055 -2.874 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.837 -7.389 -4.012 1.00 0.00 H new ATOM 110 N CYS A 13 2.879 -3.425 0.118 1.00 0.00 N ATOM 111 CA CYS A 13 4.292 -3.487 0.444 1.00 0.00 C ATOM 112 C CYS A 13 4.839 -4.841 -0.018 1.00 0.00 C ATOM 113 O CYS A 13 4.211 -5.879 0.207 1.00 0.00 O ATOM 114 CB CYS A 13 4.497 -3.287 1.956 1.00 0.00 C ATOM 115 SG CYS A 13 4.238 -4.783 2.945 1.00 0.00 S ATOM 0 H CYS A 13 2.254 -3.608 0.903 1.00 0.00 H new ATOM 0 HA CYS A 13 4.833 -2.691 -0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.509 -2.921 2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.814 -2.512 2.304 1.00 0.00 H new ATOM 0 HG CYS A 13 5.219 -4.922 3.787 1.00 0.00 H new ATOM 120 N LEU A 14 5.999 -4.842 -0.662 1.00 0.00 N ATOM 121 CA LEU A 14 6.552 -6.066 -1.242 1.00 0.00 C ATOM 122 C LEU A 14 7.197 -6.954 -0.182 1.00 0.00 C ATOM 123 O LEU A 14 7.849 -7.947 -0.498 1.00 0.00 O ATOM 124 CB LEU A 14 7.564 -5.721 -2.335 1.00 0.00 C ATOM 125 CG LEU A 14 6.967 -5.066 -3.582 1.00 0.00 C ATOM 126 CD1 LEU A 14 8.065 -4.666 -4.554 1.00 0.00 C ATOM 127 CD2 LEU A 14 5.982 -6.012 -4.253 1.00 0.00 C ATOM 0 H LEU A 14 6.577 -4.012 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 14 5.727 -6.627 -1.681 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.316 -5.052 -1.916 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.080 -6.634 -2.633 1.00 0.00 H new ATOM 0 HG LEU A 14 6.434 -4.165 -3.278 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.620 -4.202 -5.434 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.738 -3.957 -4.071 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.625 -5.551 -4.854 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.564 -5.534 -5.139 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.497 -6.928 -4.544 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.178 -6.253 -3.558 1.00 0.00 H new ATOM 139 N ARG A 15 6.999 -6.599 1.073 1.00 0.00 N ATOM 140 CA ARG A 15 7.516 -7.383 2.181 1.00 0.00 C ATOM 141 C ARG A 15 6.423 -8.266 2.775 1.00 0.00 C ATOM 142 O ARG A 15 6.528 -9.490 2.760 1.00 0.00 O ATOM 143 CB ARG A 15 8.088 -6.455 3.253 1.00 0.00 C ATOM 144 CG ARG A 15 8.253 -7.097 4.625 1.00 0.00 C ATOM 145 CD ARG A 15 9.402 -8.102 4.665 1.00 0.00 C ATOM 146 NE ARG A 15 9.011 -9.426 4.175 1.00 0.00 N ATOM 147 CZ ARG A 15 9.863 -10.327 3.682 1.00 0.00 C ATOM 148 NH1 ARG A 15 11.143 -10.020 3.512 1.00 0.00 N ATOM 149 NH2 ARG A 15 9.425 -11.530 3.331 1.00 0.00 N ATOM 0 H ARG A 15 6.480 -5.767 1.353 1.00 0.00 H new ATOM 0 HA ARG A 15 8.311 -8.029 1.808 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.059 -6.090 2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.436 -5.587 3.349 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.429 -6.319 5.368 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.326 -7.599 4.902 1.00 0.00 H new ATOM 0 HD2 ARG A 15 10.229 -7.726 4.063 1.00 0.00 H new ATOM 0 HD3 ARG A 15 9.767 -8.191 5.688 1.00 0.00 H new ATOM 0 HE ARG A 15 8.023 -9.676 4.213 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.482 -9.090 3.759 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.788 -10.714 3.135 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.438 -11.765 3.438 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.075 -12.220 2.954 1.00 0.00 H new ATOM 163 N CYS A 16 5.366 -7.645 3.276 1.00 0.00 N ATOM 164 CA CYS A 16 4.332 -8.381 3.992 1.00 0.00 C ATOM 165 C CYS A 16 3.150 -8.661 3.072 1.00 0.00 C ATOM 166 O CYS A 16 2.279 -9.472 3.384 1.00 0.00 O ATOM 167 CB CYS A 16 3.860 -7.589 5.218 1.00 0.00 C ATOM 168 SG CYS A 16 5.148 -6.594 6.013 1.00 0.00 S ATOM 0 H CYS A 16 5.201 -6.641 3.202 1.00 0.00 H new ATOM 0 HA CYS A 16 4.755 -9.328 4.327 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.044 -6.931 4.918 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.454 -8.286 5.951 1.00 0.00 H new ATOM 0 HG CYS A 16 4.643 -5.966 7.033 1.00 0.00 H new ATOM 173 N GLY A 17 3.130 -7.981 1.932 1.00 0.00 N ATOM 174 CA GLY A 17 2.026 -8.115 1.008 1.00 0.00 C ATOM 175 C GLY A 17 0.811 -7.343 1.474 1.00 0.00 C ATOM 176 O GLY A 17 -0.277 -7.493 0.919 1.00 0.00 O ATOM 0 H GLY A 17 3.863 -7.338 1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.329 -7.757 0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.768 -9.168 0.899 1.00 0.00 H new ATOM 180 N LEU A 18 0.999 -6.515 2.501 1.00 0.00 N ATOM 181 CA LEU A 18 -0.102 -5.727 3.048 1.00 0.00 C ATOM 182 C LEU A 18 -0.519 -4.636 2.069 1.00 0.00 C ATOM 183 O LEU A 18 0.323 -3.886 1.576 1.00 0.00 O ATOM 184 CB LEU A 18 0.288 -5.106 4.393 1.00 0.00 C ATOM 185 CG LEU A 18 0.592 -6.108 5.509 1.00 0.00 C ATOM 186 CD1 LEU A 18 0.943 -5.376 6.792 1.00 0.00 C ATOM 187 CD2 LEU A 18 -0.593 -7.043 5.734 1.00 0.00 C ATOM 0 H LEU A 18 1.895 -6.374 2.967 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.947 -6.396 3.208 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.165 -4.476 4.244 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.521 -4.454 4.722 1.00 0.00 H new ATOM 0 HG LEU A 18 1.448 -6.711 5.206 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.157 -6.101 7.578 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.821 -4.751 6.626 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.104 -4.750 7.095 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.355 -7.747 6.532 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.469 -6.459 6.015 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.803 -7.592 4.816 1.00 0.00 H new ATOM 199 N THR A 19 -1.816 -4.556 1.795 1.00 0.00 N ATOM 200 CA THR A 19 -2.334 -3.600 0.828 1.00 0.00 C ATOM 201 C THR A 19 -3.122 -2.492 1.522 1.00 0.00 C ATOM 202 O THR A 19 -3.935 -2.755 2.411 1.00 0.00 O ATOM 203 CB THR A 19 -3.248 -4.286 -0.205 1.00 0.00 C ATOM 204 OG1 THR A 19 -2.948 -5.687 -0.283 1.00 0.00 O ATOM 205 CG2 THR A 19 -3.060 -3.664 -1.577 1.00 0.00 C ATOM 0 H THR A 19 -2.528 -5.143 2.230 1.00 0.00 H new ATOM 0 HA THR A 19 -1.473 -3.170 0.316 1.00 0.00 H new ATOM 0 HB THR A 19 -4.281 -4.151 0.116 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.537 -6.111 -0.941 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.713 -4.161 -2.294 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.309 -2.604 -1.533 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.022 -3.780 -1.890 1.00 0.00 H new ATOM 213 N PHE A 20 -2.873 -1.260 1.112 1.00 0.00 N ATOM 214 CA PHE A 20 -3.560 -0.101 1.666 1.00 0.00 C ATOM 215 C PHE A 20 -4.276 0.642 0.551 1.00 0.00 C ATOM 216 O PHE A 20 -3.844 0.606 -0.594 1.00 0.00 O ATOM 217 CB PHE A 20 -2.559 0.840 2.344 1.00 0.00 C ATOM 218 CG PHE A 20 -1.504 0.123 3.129 1.00 0.00 C ATOM 219 CD1 PHE A 20 -1.727 -0.254 4.443 1.00 0.00 C ATOM 220 CD2 PHE A 20 -0.290 -0.187 2.542 1.00 0.00 C ATOM 221 CE1 PHE A 20 -0.755 -0.927 5.155 1.00 0.00 C ATOM 222 CE2 PHE A 20 0.684 -0.853 3.245 1.00 0.00 C ATOM 223 CZ PHE A 20 0.453 -1.227 4.555 1.00 0.00 C ATOM 0 H PHE A 20 -2.191 -1.033 0.388 1.00 0.00 H new ATOM 0 HA PHE A 20 -4.282 -0.441 2.408 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.079 1.456 1.584 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.099 1.515 3.008 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.670 -0.019 4.915 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.106 0.099 1.517 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.938 -1.218 6.179 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.628 -1.084 2.775 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.216 -1.753 5.109 1.00 0.00 H new ATOM 233 N ARG A 21 -5.359 1.318 0.884 1.00 0.00 N ATOM 234 CA ARG A 21 -6.126 2.059 -0.107 1.00 0.00 C ATOM 235 C ARG A 21 -5.808 3.545 0.009 1.00 0.00 C ATOM 236 O ARG A 21 -6.385 4.383 -0.683 1.00 0.00 O ATOM 237 CB ARG A 21 -7.618 1.805 0.104 1.00 0.00 C ATOM 238 CG ARG A 21 -8.444 1.883 -1.167 1.00 0.00 C ATOM 239 CD ARG A 21 -9.829 1.301 -0.942 1.00 0.00 C ATOM 240 NE ARG A 21 -9.756 -0.014 -0.301 1.00 0.00 N ATOM 241 CZ ARG A 21 -10.493 -1.068 -0.648 1.00 0.00 C ATOM 242 NH1 ARG A 21 -11.373 -0.985 -1.639 1.00 0.00 N ATOM 243 NH2 ARG A 21 -10.333 -2.214 0.001 1.00 0.00 N ATOM 0 H ARG A 21 -5.730 1.371 1.833 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.856 1.723 -1.108 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.749 0.819 0.550 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.002 2.532 0.820 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.528 2.921 -1.489 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.941 1.340 -1.968 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.414 1.979 -0.321 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.349 1.215 -1.896 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.094 -0.131 0.466 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.491 -0.107 -2.144 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -11.931 -1.799 -1.895 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.651 -2.281 0.757 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.892 -3.028 -0.256 1.00 0.00 H new ATOM 257 N THR A 22 -4.879 3.854 0.900 1.00 0.00 N ATOM 258 CA THR A 22 -4.441 5.218 1.132 1.00 0.00 C ATOM 259 C THR A 22 -2.918 5.270 1.233 1.00 0.00 C ATOM 260 O THR A 22 -2.294 4.417 1.870 1.00 0.00 O ATOM 261 CB THR A 22 -5.073 5.786 2.418 1.00 0.00 C ATOM 262 OG1 THR A 22 -5.059 4.791 3.453 1.00 0.00 O ATOM 263 CG2 THR A 22 -6.501 6.249 2.171 1.00 0.00 C ATOM 0 H THR A 22 -4.407 3.163 1.483 1.00 0.00 H new ATOM 0 HA THR A 22 -4.766 5.829 0.290 1.00 0.00 H new ATOM 0 HB THR A 22 -4.483 6.647 2.732 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.956 4.708 3.839 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.920 6.645 3.096 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.504 7.028 1.409 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.103 5.406 1.831 1.00 0.00 H new ATOM 271 N LYS A 23 -2.332 6.277 0.593 1.00 0.00 N ATOM 272 CA LYS A 23 -0.881 6.376 0.456 1.00 0.00 C ATOM 273 C LYS A 23 -0.202 6.656 1.794 1.00 0.00 C ATOM 274 O LYS A 23 0.928 6.231 2.020 1.00 0.00 O ATOM 275 CB LYS A 23 -0.527 7.470 -0.551 1.00 0.00 C ATOM 276 CG LYS A 23 0.937 7.478 -0.960 1.00 0.00 C ATOM 277 CD LYS A 23 1.255 8.619 -1.917 1.00 0.00 C ATOM 278 CE LYS A 23 0.623 8.427 -3.292 1.00 0.00 C ATOM 279 NZ LYS A 23 -0.844 8.693 -3.298 1.00 0.00 N ATOM 0 H LYS A 23 -2.845 7.043 0.157 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.515 5.415 0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.143 7.344 -1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.780 8.440 -0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.561 7.566 -0.071 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.187 6.528 -1.433 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.903 9.557 -1.488 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.336 8.705 -2.027 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.110 9.091 -4.006 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.804 7.407 -3.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.358 7.801 -3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.125 9.108 -2.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.073 9.356 -4.066 1.00 0.00 H new ATOM 293 N LYS A 24 -0.892 7.370 2.678 1.00 0.00 N ATOM 294 CA LYS A 24 -0.354 7.668 4.003 1.00 0.00 C ATOM 295 C LYS A 24 -0.100 6.383 4.781 1.00 0.00 C ATOM 296 O LYS A 24 0.956 6.212 5.392 1.00 0.00 O ATOM 297 CB LYS A 24 -1.312 8.568 4.785 1.00 0.00 C ATOM 298 CG LYS A 24 -1.433 9.971 4.220 1.00 0.00 C ATOM 299 CD LYS A 24 -2.403 10.811 5.032 1.00 0.00 C ATOM 300 CE LYS A 24 -2.476 12.237 4.515 1.00 0.00 C ATOM 301 NZ LYS A 24 -3.385 13.074 5.338 1.00 0.00 N ATOM 0 H LYS A 24 -1.821 7.752 2.503 1.00 0.00 H new ATOM 0 HA LYS A 24 0.592 8.193 3.872 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.299 8.106 4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.974 8.631 5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.453 10.448 4.213 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.771 9.921 3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.394 10.359 4.996 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.093 10.818 6.077 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.478 12.675 4.515 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.822 12.232 3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.409 14.040 4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.343 12.669 5.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.041 13.099 6.319 1.00 0.00 H new ATOM 315 N GLN A 25 -1.071 5.477 4.738 1.00 0.00 N ATOM 316 CA GLN A 25 -0.966 4.198 5.425 1.00 0.00 C ATOM 317 C GLN A 25 0.129 3.331 4.812 1.00 0.00 C ATOM 318 O GLN A 25 0.703 2.474 5.484 1.00 0.00 O ATOM 319 CB GLN A 25 -2.312 3.476 5.385 1.00 0.00 C ATOM 320 CG GLN A 25 -3.315 3.967 6.423 1.00 0.00 C ATOM 321 CD GLN A 25 -3.420 5.479 6.509 1.00 0.00 C ATOM 322 OE1 GLN A 25 -2.719 6.121 7.293 1.00 0.00 O ATOM 323 NE2 GLN A 25 -4.277 6.065 5.691 1.00 0.00 N ATOM 0 H GLN A 25 -1.946 5.608 4.230 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.695 4.385 6.464 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.746 3.595 4.392 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.144 2.409 5.534 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.297 3.557 6.187 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.033 3.576 7.400 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.841 5.502 5.055 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.374 7.080 5.696 1.00 0.00 H new ATOM 332 N LEU A 26 0.416 3.567 3.540 1.00 0.00 N ATOM 333 CA LEU A 26 1.507 2.890 2.864 1.00 0.00 C ATOM 334 C LEU A 26 2.840 3.364 3.421 1.00 0.00 C ATOM 335 O LEU A 26 3.675 2.563 3.840 1.00 0.00 O ATOM 336 CB LEU A 26 1.451 3.172 1.362 1.00 0.00 C ATOM 337 CG LEU A 26 2.682 2.733 0.568 1.00 0.00 C ATOM 338 CD1 LEU A 26 2.712 1.220 0.406 1.00 0.00 C ATOM 339 CD2 LEU A 26 2.721 3.436 -0.782 1.00 0.00 C ATOM 0 H LEU A 26 -0.096 4.227 2.955 1.00 0.00 H new ATOM 0 HA LEU A 26 1.409 1.817 3.031 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.575 2.673 0.948 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.307 4.242 1.215 1.00 0.00 H new ATOM 0 HG LEU A 26 3.574 3.021 1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.597 0.932 -0.162 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.743 0.749 1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.818 0.893 -0.125 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.603 3.113 -1.335 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.825 3.185 -1.349 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.763 4.514 -0.630 1.00 0.00 H new ATOM 351 N ILE A 27 3.010 4.678 3.450 1.00 0.00 N ATOM 352 CA ILE A 27 4.272 5.281 3.849 1.00 0.00 C ATOM 353 C ILE A 27 4.592 5.002 5.316 1.00 0.00 C ATOM 354 O ILE A 27 5.722 4.645 5.646 1.00 0.00 O ATOM 355 CB ILE A 27 4.270 6.802 3.577 1.00 0.00 C ATOM 356 CG1 ILE A 27 4.128 7.053 2.072 1.00 0.00 C ATOM 357 CG2 ILE A 27 5.541 7.452 4.116 1.00 0.00 C ATOM 358 CD1 ILE A 27 4.085 8.517 1.687 1.00 0.00 C ATOM 0 H ILE A 27 2.284 5.350 3.200 1.00 0.00 H new ATOM 0 HA ILE A 27 5.054 4.822 3.244 1.00 0.00 H new ATOM 0 HB ILE A 27 3.423 7.253 4.094 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.962 6.578 1.556 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.217 6.569 1.719 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.517 8.523 3.913 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.605 7.288 5.192 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.410 7.010 3.629 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.983 8.606 0.605 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.234 8.996 2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.006 9.004 2.006 1.00 0.00 H new ATOM 370 N ARG A 28 3.601 5.135 6.193 1.00 0.00 N ATOM 371 CA ARG A 28 3.820 4.894 7.618 1.00 0.00 C ATOM 372 C ARG A 28 4.280 3.459 7.870 1.00 0.00 C ATOM 373 O ARG A 28 5.075 3.206 8.772 1.00 0.00 O ATOM 374 CB ARG A 28 2.555 5.196 8.427 1.00 0.00 C ATOM 375 CG ARG A 28 1.340 4.392 8.001 1.00 0.00 C ATOM 376 CD ARG A 28 0.142 4.660 8.897 1.00 0.00 C ATOM 377 NE ARG A 28 0.282 4.027 10.206 1.00 0.00 N ATOM 378 CZ ARG A 28 -0.366 4.422 11.302 1.00 0.00 C ATOM 379 NH1 ARG A 28 -1.147 5.498 11.277 1.00 0.00 N ATOM 380 NH2 ARG A 28 -0.222 3.739 12.429 1.00 0.00 N ATOM 0 H ARG A 28 2.649 5.405 5.947 1.00 0.00 H new ATOM 0 HA ARG A 28 4.609 5.569 7.948 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.755 5.001 9.481 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.324 6.258 8.338 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.085 4.638 6.970 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.581 3.329 8.025 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.020 5.735 9.026 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.762 4.292 8.412 1.00 0.00 H new ATOM 0 HE ARG A 28 0.916 3.232 10.287 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.255 6.030 10.413 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.638 5.791 12.121 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.382 2.917 12.454 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.715 4.035 13.271 1.00 0.00 H new ATOM 394 N HIS A 29 3.801 2.528 7.055 1.00 0.00 N ATOM 395 CA HIS A 29 4.168 1.127 7.202 1.00 0.00 C ATOM 396 C HIS A 29 5.527 0.855 6.552 1.00 0.00 C ATOM 397 O HIS A 29 6.389 0.203 7.145 1.00 0.00 O ATOM 398 CB HIS A 29 3.081 0.239 6.590 1.00 0.00 C ATOM 399 CG HIS A 29 3.404 -1.223 6.603 1.00 0.00 C ATOM 400 ND1 HIS A 29 3.679 -1.946 7.743 1.00 0.00 N ATOM 401 CD2 HIS A 29 3.504 -2.098 5.574 1.00 0.00 C ATOM 402 CE1 HIS A 29 3.935 -3.210 7.374 1.00 0.00 C ATOM 403 NE2 HIS A 29 3.837 -3.348 6.068 1.00 0.00 N ATOM 0 H HIS A 29 3.158 2.718 6.286 1.00 0.00 H new ATOM 0 HA HIS A 29 4.253 0.892 8.263 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.149 0.399 7.132 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.908 0.552 5.560 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.349 -1.859 4.532 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.188 -4.008 8.057 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.978 -4.203 5.529 1.00 0.00 H new ATOM 411 N LEU A 30 5.706 1.353 5.332 1.00 0.00 N ATOM 412 CA LEU A 30 6.995 1.302 4.651 1.00 0.00 C ATOM 413 C LEU A 30 8.126 1.848 5.527 1.00 0.00 C ATOM 414 O LEU A 30 9.181 1.227 5.636 1.00 0.00 O ATOM 415 CB LEU A 30 6.924 2.068 3.325 1.00 0.00 C ATOM 416 CG LEU A 30 6.576 1.221 2.092 1.00 0.00 C ATOM 417 CD1 LEU A 30 7.778 0.400 1.652 1.00 0.00 C ATOM 418 CD2 LEU A 30 5.396 0.306 2.378 1.00 0.00 C ATOM 0 H LEU A 30 4.966 1.801 4.791 1.00 0.00 H new ATOM 0 HA LEU A 30 7.220 0.255 4.447 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.181 2.860 3.422 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.885 2.552 3.153 1.00 0.00 H new ATOM 0 HG LEU A 30 6.299 1.900 1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.513 -0.194 0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.602 1.067 1.401 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.082 -0.263 2.462 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.169 -0.283 1.490 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.645 -0.362 3.203 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.527 0.906 2.647 1.00 0.00 H new ATOM 430 N VAL A 31 7.901 2.992 6.160 1.00 0.00 N ATOM 431 CA VAL A 31 8.915 3.596 7.019 1.00 0.00 C ATOM 432 C VAL A 31 9.106 2.797 8.308 1.00 0.00 C ATOM 433 O VAL A 31 10.234 2.474 8.689 1.00 0.00 O ATOM 434 CB VAL A 31 8.567 5.064 7.371 1.00 0.00 C ATOM 435 CG1 VAL A 31 9.562 5.638 8.372 1.00 0.00 C ATOM 436 CG2 VAL A 31 8.530 5.920 6.115 1.00 0.00 C ATOM 0 H VAL A 31 7.030 3.519 6.096 1.00 0.00 H new ATOM 0 HA VAL A 31 9.847 3.583 6.454 1.00 0.00 H new ATOM 0 HB VAL A 31 7.578 5.073 7.830 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.294 6.669 8.601 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.541 5.046 9.287 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.565 5.610 7.945 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.284 6.948 6.382 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.505 5.895 5.629 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.774 5.532 5.432 1.00 0.00 H new ATOM 446 N ASN A 32 8.004 2.466 8.968 1.00 0.00 N ATOM 447 CA ASN A 32 8.060 1.836 10.284 1.00 0.00 C ATOM 448 C ASN A 32 8.550 0.393 10.211 1.00 0.00 C ATOM 449 O ASN A 32 9.541 0.030 10.846 1.00 0.00 O ATOM 450 CB ASN A 32 6.684 1.870 10.949 1.00 0.00 C ATOM 451 CG ASN A 32 6.729 1.437 12.399 1.00 0.00 C ATOM 452 OD1 ASN A 32 6.645 0.250 12.717 1.00 0.00 O ATOM 453 ND2 ASN A 32 6.840 2.406 13.289 1.00 0.00 N ATOM 0 H ASN A 32 7.060 2.623 8.615 1.00 0.00 H new ATOM 0 HA ASN A 32 8.774 2.405 10.879 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.279 2.880 10.887 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.003 1.220 10.400 1.00 0.00 H new ATOM 0 HD21 ASN A 32 6.859 2.184 14.284 1.00 0.00 H new ATOM 0 HD22 ASN A 32 6.907 3.376 12.981 1.00 0.00 H new ATOM 460 N THR A 33 7.861 -0.426 9.432 1.00 0.00 N ATOM 461 CA THR A 33 8.123 -1.856 9.422 1.00 0.00 C ATOM 462 C THR A 33 9.176 -2.242 8.387 1.00 0.00 C ATOM 463 O THR A 33 10.107 -2.990 8.689 1.00 0.00 O ATOM 464 CB THR A 33 6.831 -2.646 9.152 1.00 0.00 C ATOM 465 OG1 THR A 33 5.784 -2.170 10.009 1.00 0.00 O ATOM 466 CG2 THR A 33 7.043 -4.136 9.389 1.00 0.00 C ATOM 0 H THR A 33 7.118 -0.126 8.800 1.00 0.00 H new ATOM 0 HA THR A 33 8.508 -2.109 10.410 1.00 0.00 H new ATOM 0 HB THR A 33 6.551 -2.497 8.109 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.977 -2.003 9.478 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.115 -4.672 9.191 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.823 -4.503 8.722 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.343 -4.301 10.424 1.00 0.00 H new ATOM 474 N GLU A 34 9.043 -1.724 7.171 1.00 0.00 N ATOM 475 CA GLU A 34 9.930 -2.131 6.088 1.00 0.00 C ATOM 476 C GLU A 34 11.260 -1.372 6.160 1.00 0.00 C ATOM 477 O GLU A 34 12.207 -1.724 5.458 1.00 0.00 O ATOM 478 CB GLU A 34 9.277 -1.891 4.721 1.00 0.00 C ATOM 479 CG GLU A 34 7.754 -1.859 4.732 1.00 0.00 C ATOM 480 CD GLU A 34 7.086 -3.197 4.963 1.00 0.00 C ATOM 481 OE1 GLU A 34 6.770 -3.896 3.993 1.00 0.00 O ATOM 482 OE2 GLU A 34 6.760 -3.538 6.106 1.00 0.00 O ATOM 0 H GLU A 34 8.340 -1.031 6.913 1.00 0.00 H new ATOM 0 HA GLU A 34 10.121 -3.198 6.204 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.642 -0.945 4.322 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.604 -2.674 4.036 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.426 -1.168 5.508 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.408 -1.457 3.780 1.00 0.00 H new ATOM 489 N LYS A 35 11.297 -0.329 7.009 1.00 0.00 N ATOM 490 CA LYS A 35 12.497 0.497 7.272 1.00 0.00 C ATOM 491 C LYS A 35 12.825 1.422 6.089 1.00 0.00 C ATOM 492 O LYS A 35 13.868 2.082 6.065 1.00 0.00 O ATOM 493 CB LYS A 35 13.718 -0.378 7.644 1.00 0.00 C ATOM 494 CG LYS A 35 14.677 -0.668 6.491 1.00 0.00 C ATOM 495 CD LYS A 35 15.728 -1.703 6.859 1.00 0.00 C ATOM 496 CE LYS A 35 15.130 -3.094 6.990 1.00 0.00 C ATOM 497 NZ LYS A 35 14.486 -3.540 5.726 1.00 0.00 N ATOM 0 H LYS A 35 10.481 -0.029 7.543 1.00 0.00 H new ATOM 0 HA LYS A 35 12.265 1.129 8.129 1.00 0.00 H new ATOM 0 HB2 LYS A 35 14.272 0.117 8.442 1.00 0.00 H new ATOM 0 HB3 LYS A 35 13.359 -1.326 8.046 1.00 0.00 H new ATOM 0 HG2 LYS A 35 14.110 -1.021 5.630 1.00 0.00 H new ATOM 0 HG3 LYS A 35 15.170 0.256 6.191 1.00 0.00 H new ATOM 0 HD2 LYS A 35 16.509 -1.714 6.099 1.00 0.00 H new ATOM 0 HD3 LYS A 35 16.202 -1.421 7.799 1.00 0.00 H new ATOM 0 HE2 LYS A 35 15.912 -3.801 7.269 1.00 0.00 H new ATOM 0 HE3 LYS A 35 14.394 -3.099 7.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 14.364 -4.573 5.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.556 -3.084 5.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 15.086 -3.276 4.919 1.00 0.00 H new ATOM 511 N VAL A 36 11.901 1.513 5.148 1.00 0.00 N ATOM 512 CA VAL A 36 12.141 2.200 3.894 1.00 0.00 C ATOM 513 C VAL A 36 11.834 3.690 3.991 1.00 0.00 C ATOM 514 O VAL A 36 10.891 4.103 4.662 1.00 0.00 O ATOM 515 CB VAL A 36 11.285 1.572 2.777 1.00 0.00 C ATOM 516 CG1 VAL A 36 11.521 2.258 1.443 1.00 0.00 C ATOM 517 CG2 VAL A 36 11.579 0.089 2.668 1.00 0.00 C ATOM 0 H VAL A 36 10.966 1.113 5.233 1.00 0.00 H new ATOM 0 HA VAL A 36 13.200 2.090 3.660 1.00 0.00 H new ATOM 0 HB VAL A 36 10.236 1.710 3.039 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.901 1.790 0.678 1.00 0.00 H new ATOM 0 HG12 VAL A 36 11.260 3.313 1.525 1.00 0.00 H new ATOM 0 HG13 VAL A 36 12.571 2.164 1.166 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.969 -0.346 1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 36 12.634 -0.057 2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.346 -0.399 3.614 1.00 0.00 H new ATOM 527 N ASN A 37 12.661 4.488 3.329 1.00 0.00 N ATOM 528 CA ASN A 37 12.425 5.921 3.202 1.00 0.00 C ATOM 529 C ASN A 37 11.299 6.158 2.204 1.00 0.00 C ATOM 530 O ASN A 37 11.227 5.485 1.178 1.00 0.00 O ATOM 531 CB ASN A 37 13.687 6.631 2.702 1.00 0.00 C ATOM 532 CG ASN A 37 14.890 6.441 3.606 1.00 0.00 C ATOM 533 OD1 ASN A 37 16.026 6.401 3.139 1.00 0.00 O ATOM 534 ND2 ASN A 37 14.656 6.338 4.901 1.00 0.00 N ATOM 0 H ASN A 37 13.510 4.163 2.867 1.00 0.00 H new ATOM 0 HA ASN A 37 12.155 6.319 4.180 1.00 0.00 H new ATOM 0 HB2 ASN A 37 13.930 6.262 1.705 1.00 0.00 H new ATOM 0 HB3 ASN A 37 13.480 7.697 2.606 1.00 0.00 H new ATOM 0 HD21 ASN A 37 15.433 6.221 5.552 1.00 0.00 H new ATOM 0 HD22 ASN A 37 13.699 6.376 5.251 1.00 0.00 H new ATOM 541 N PRO A 38 10.412 7.129 2.483 1.00 0.00 N ATOM 542 CA PRO A 38 9.258 7.427 1.622 1.00 0.00 C ATOM 543 C PRO A 38 9.661 7.830 0.207 1.00 0.00 C ATOM 544 O PRO A 38 8.844 7.808 -0.710 1.00 0.00 O ATOM 545 CB PRO A 38 8.564 8.597 2.327 1.00 0.00 C ATOM 546 CG PRO A 38 9.583 9.159 3.257 1.00 0.00 C ATOM 547 CD PRO A 38 10.454 8.007 3.661 1.00 0.00 C ATOM 0 HA PRO A 38 8.624 6.549 1.496 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.231 9.347 1.609 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.680 8.261 2.869 1.00 0.00 H new ATOM 0 HG2 PRO A 38 10.168 9.939 2.769 1.00 0.00 H new ATOM 0 HG3 PRO A 38 9.109 9.613 4.127 1.00 0.00 H new ATOM 0 HD2 PRO A 38 11.470 8.330 3.887 1.00 0.00 H new ATOM 0 HD3 PRO A 38 10.073 7.506 4.551 1.00 0.00 H new ATOM 555 N LEU A 39 10.922 8.199 0.033 1.00 0.00 N ATOM 556 CA LEU A 39 11.435 8.573 -1.279 1.00 0.00 C ATOM 557 C LEU A 39 11.922 7.344 -2.035 1.00 0.00 C ATOM 558 O LEU A 39 12.077 7.375 -3.252 1.00 0.00 O ATOM 559 CB LEU A 39 12.579 9.593 -1.157 1.00 0.00 C ATOM 560 CG LEU A 39 12.164 11.028 -0.800 1.00 0.00 C ATOM 561 CD1 LEU A 39 11.122 11.544 -1.779 1.00 0.00 C ATOM 562 CD2 LEU A 39 11.649 11.112 0.628 1.00 0.00 C ATOM 0 H LEU A 39 11.610 8.248 0.784 1.00 0.00 H new ATOM 0 HA LEU A 39 10.617 9.033 -1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 39 13.277 9.238 -0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 39 13.121 9.617 -2.102 1.00 0.00 H new ATOM 0 HG LEU A 39 13.048 11.661 -0.874 1.00 0.00 H new ATOM 0 HD11 LEU A 39 10.841 12.562 -1.509 1.00 0.00 H new ATOM 0 HD12 LEU A 39 11.535 11.537 -2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 39 10.241 10.903 -1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 39 11.363 12.140 0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 39 10.782 10.461 0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 39 12.432 10.795 1.317 1.00 0.00 H new ATOM 574 N SER A 40 12.136 6.258 -1.310 1.00 0.00 N ATOM 575 CA SER A 40 12.692 5.048 -1.889 1.00 0.00 C ATOM 576 C SER A 40 11.691 3.900 -1.825 1.00 0.00 C ATOM 577 O SER A 40 12.063 2.732 -1.940 1.00 0.00 O ATOM 578 CB SER A 40 13.975 4.666 -1.151 1.00 0.00 C ATOM 579 OG SER A 40 14.869 5.767 -1.096 1.00 0.00 O ATOM 0 H SER A 40 11.931 6.191 -0.313 1.00 0.00 H new ATOM 0 HA SER A 40 12.919 5.241 -2.937 1.00 0.00 H new ATOM 0 HB2 SER A 40 13.735 4.336 -0.140 1.00 0.00 H new ATOM 0 HB3 SER A 40 14.454 3.827 -1.655 1.00 0.00 H new ATOM 0 HG SER A 40 15.683 5.504 -0.619 1.00 0.00 H new ATOM 585 N ILE A 41 10.417 4.234 -1.656 1.00 0.00 N ATOM 586 CA ILE A 41 9.374 3.219 -1.560 1.00 0.00 C ATOM 587 C ILE A 41 9.167 2.506 -2.895 1.00 0.00 C ATOM 588 O ILE A 41 8.591 1.426 -2.938 1.00 0.00 O ATOM 589 CB ILE A 41 8.030 3.812 -1.075 1.00 0.00 C ATOM 590 CG1 ILE A 41 7.644 5.044 -1.903 1.00 0.00 C ATOM 591 CG2 ILE A 41 8.106 4.160 0.405 1.00 0.00 C ATOM 592 CD1 ILE A 41 6.364 5.714 -1.442 1.00 0.00 C ATOM 0 H ILE A 41 10.082 5.195 -1.583 1.00 0.00 H new ATOM 0 HA ILE A 41 9.716 2.495 -0.820 1.00 0.00 H new ATOM 0 HB ILE A 41 7.255 3.058 -1.213 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.458 5.768 -1.861 1.00 0.00 H new ATOM 0 HG13 ILE A 41 7.533 4.749 -2.946 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.152 4.576 0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 41 8.324 3.260 0.980 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.896 4.894 0.566 1.00 0.00 H new ATOM 0 HD11 ILE A 41 6.156 6.577 -2.075 1.00 0.00 H new ATOM 0 HD12 ILE A 41 5.538 5.006 -1.511 1.00 0.00 H new ATOM 0 HD13 ILE A 41 6.476 6.041 -0.408 1.00 0.00 H new ATOM 604 N ASP A 42 9.679 3.104 -3.966 1.00 0.00 N ATOM 605 CA ASP A 42 9.518 2.576 -5.328 1.00 0.00 C ATOM 606 C ASP A 42 9.877 1.098 -5.445 1.00 0.00 C ATOM 607 O ASP A 42 9.252 0.359 -6.205 1.00 0.00 O ATOM 608 CB ASP A 42 10.386 3.365 -6.309 1.00 0.00 C ATOM 609 CG ASP A 42 9.853 4.751 -6.587 1.00 0.00 C ATOM 610 OD1 ASP A 42 10.101 5.668 -5.776 1.00 0.00 O ATOM 611 OD2 ASP A 42 9.186 4.932 -7.627 1.00 0.00 O ATOM 0 H ASP A 42 10.218 3.969 -3.921 1.00 0.00 H new ATOM 0 HA ASP A 42 8.461 2.684 -5.570 1.00 0.00 H new ATOM 0 HB2 ASP A 42 11.397 3.444 -5.909 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.457 2.814 -7.247 1.00 0.00 H new ATOM 616 N TYR A 43 10.891 0.668 -4.714 1.00 0.00 N ATOM 617 CA TYR A 43 11.385 -0.698 -4.845 1.00 0.00 C ATOM 618 C TYR A 43 10.725 -1.643 -3.840 1.00 0.00 C ATOM 619 O TYR A 43 10.702 -2.853 -4.041 1.00 0.00 O ATOM 620 CB TYR A 43 12.907 -0.732 -4.680 1.00 0.00 C ATOM 621 CG TYR A 43 13.510 -2.104 -4.898 1.00 0.00 C ATOM 622 CD1 TYR A 43 13.243 -2.818 -6.059 1.00 0.00 C ATOM 623 CD2 TYR A 43 14.330 -2.689 -3.942 1.00 0.00 C ATOM 624 CE1 TYR A 43 13.778 -4.074 -6.262 1.00 0.00 C ATOM 625 CE2 TYR A 43 14.869 -3.948 -4.139 1.00 0.00 C ATOM 626 CZ TYR A 43 14.591 -4.634 -5.302 1.00 0.00 C ATOM 627 OH TYR A 43 15.118 -5.890 -5.501 1.00 0.00 O ATOM 0 H TYR A 43 11.387 1.237 -4.028 1.00 0.00 H new ATOM 0 HA TYR A 43 11.123 -1.045 -5.845 1.00 0.00 H new ATOM 0 HB2 TYR A 43 13.356 -0.031 -5.384 1.00 0.00 H new ATOM 0 HB3 TYR A 43 13.163 -0.387 -3.678 1.00 0.00 H new ATOM 0 HD1 TYR A 43 12.606 -2.383 -6.815 1.00 0.00 H new ATOM 0 HD2 TYR A 43 14.550 -2.153 -3.031 1.00 0.00 H new ATOM 0 HE1 TYR A 43 13.560 -4.616 -7.171 1.00 0.00 H new ATOM 0 HE2 TYR A 43 15.504 -4.391 -3.386 1.00 0.00 H new ATOM 0 HH TYR A 43 15.670 -6.139 -4.731 1.00 0.00 H new ATOM 637 N TYR A 44 10.188 -1.093 -2.764 1.00 0.00 N ATOM 638 CA TYR A 44 9.668 -1.920 -1.679 1.00 0.00 C ATOM 639 C TYR A 44 8.153 -1.881 -1.631 1.00 0.00 C ATOM 640 O TYR A 44 7.522 -2.607 -0.863 1.00 0.00 O ATOM 641 CB TYR A 44 10.246 -1.456 -0.348 1.00 0.00 C ATOM 642 CG TYR A 44 11.753 -1.428 -0.342 1.00 0.00 C ATOM 643 CD1 TYR A 44 12.440 -0.329 -0.833 1.00 0.00 C ATOM 644 CD2 TYR A 44 12.487 -2.501 0.143 1.00 0.00 C ATOM 645 CE1 TYR A 44 13.813 -0.295 -0.843 1.00 0.00 C ATOM 646 CE2 TYR A 44 13.867 -2.475 0.136 1.00 0.00 C ATOM 647 CZ TYR A 44 14.525 -1.370 -0.358 1.00 0.00 C ATOM 648 OH TYR A 44 15.900 -1.342 -0.368 1.00 0.00 O ATOM 0 H TYR A 44 10.099 -0.088 -2.615 1.00 0.00 H new ATOM 0 HA TYR A 44 9.971 -2.950 -1.865 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.868 -0.459 -0.121 1.00 0.00 H new ATOM 0 HB3 TYR A 44 9.897 -2.118 0.445 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.886 0.516 -1.215 1.00 0.00 H new ATOM 0 HD2 TYR A 44 11.972 -3.367 0.531 1.00 0.00 H new ATOM 0 HE1 TYR A 44 14.332 0.570 -1.229 1.00 0.00 H new ATOM 0 HE2 TYR A 44 14.428 -3.316 0.516 1.00 0.00 H new ATOM 0 HH TYR A 44 16.247 -2.177 0.010 1.00 0.00 H new ATOM 658 N TYR A 45 7.576 -1.018 -2.436 1.00 0.00 N ATOM 659 CA TYR A 45 6.131 -0.926 -2.534 1.00 0.00 C ATOM 660 C TYR A 45 5.687 -1.140 -3.974 1.00 0.00 C ATOM 661 O TYR A 45 6.380 -0.756 -4.918 1.00 0.00 O ATOM 662 CB TYR A 45 5.637 0.427 -1.988 1.00 0.00 C ATOM 663 CG TYR A 45 5.021 1.356 -3.024 1.00 0.00 C ATOM 664 CD1 TYR A 45 3.665 1.292 -3.324 1.00 0.00 C ATOM 665 CD2 TYR A 45 5.794 2.295 -3.694 1.00 0.00 C ATOM 666 CE1 TYR A 45 3.103 2.135 -4.261 1.00 0.00 C ATOM 667 CE2 TYR A 45 5.236 3.142 -4.631 1.00 0.00 C ATOM 668 CZ TYR A 45 3.891 3.057 -4.912 1.00 0.00 C ATOM 669 OH TYR A 45 3.330 3.901 -5.844 1.00 0.00 O ATOM 0 H TYR A 45 8.084 -0.367 -3.035 1.00 0.00 H new ATOM 0 HA TYR A 45 5.685 -1.711 -1.924 1.00 0.00 H new ATOM 0 HB2 TYR A 45 4.900 0.239 -1.208 1.00 0.00 H new ATOM 0 HB3 TYR A 45 6.476 0.939 -1.517 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.042 0.571 -2.816 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.850 2.364 -3.479 1.00 0.00 H new ATOM 0 HE1 TYR A 45 2.048 2.072 -4.483 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.852 3.868 -5.141 1.00 0.00 H new ATOM 0 HH TYR A 45 4.022 4.491 -6.210 1.00 0.00 H new ATOM 679 N GLN A 46 4.543 -1.775 -4.134 1.00 0.00 N ATOM 680 CA GLN A 46 3.973 -2.001 -5.444 1.00 0.00 C ATOM 681 C GLN A 46 2.576 -1.406 -5.498 1.00 0.00 C ATOM 682 O GLN A 46 1.749 -1.657 -4.621 1.00 0.00 O ATOM 683 CB GLN A 46 3.934 -3.501 -5.748 1.00 0.00 C ATOM 684 CG GLN A 46 3.455 -3.860 -7.150 1.00 0.00 C ATOM 685 CD GLN A 46 4.212 -3.125 -8.242 1.00 0.00 C ATOM 686 OE1 GLN A 46 5.294 -3.540 -8.646 1.00 0.00 O ATOM 687 NE2 GLN A 46 3.622 -2.058 -8.762 1.00 0.00 N ATOM 0 H GLN A 46 3.987 -2.146 -3.364 1.00 0.00 H new ATOM 0 HA GLN A 46 4.592 -1.516 -6.199 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.933 -3.912 -5.605 1.00 0.00 H new ATOM 0 HB3 GLN A 46 3.283 -3.987 -5.022 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.563 -4.934 -7.301 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.393 -3.631 -7.235 1.00 0.00 H new ATOM 0 HE21 GLN A 46 2.722 -1.745 -8.398 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.068 -1.550 -9.526 1.00 0.00 H new