USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 472 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 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 51 THR OG1 : rot -170:sc= 0 USER MOD Set 2.1: A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -156:sc= -0.356 (180deg=-1.17) USER MOD Single : A 19 LYS NZ :NH3+ -144:sc= 0.567 (180deg=0.0253) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc=-0.000268 K(o=-0.00027,f=-1.2) USER MOD Single : A 27 GLN : amide:sc= -0.551 X(o=-0.55,f=-0.34) USER MOD Single : A 40 CYS SG : rot -17:sc= -2.58 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot 180:sc= -0.245 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -1.01 K(o=-1,f=-1.7!) USER MOD Single : A 47 THR OG1 : rot 96:sc= 0.00262 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.694 USER MOD Single : A 57 LYS NZ :NH3+ 153:sc= -0.987 (180deg=-2.56!) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -1.38 K(o=-1.4,f=-3.9!) USER MOD Single : A 66 LYS NZ :NH3+ -156:sc= -0.122 (180deg=-0.508) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.666 K(o=-0.67,f=-2.6) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 8 -0.780 -4.181 -7.802 1.00 0.00 N ATOM 67 CA TYR A 8 -0.148 -4.253 -6.490 1.00 0.00 C ATOM 68 C TYR A 8 -1.053 -3.658 -5.415 1.00 0.00 C ATOM 69 O TYR A 8 -1.023 -4.080 -4.259 1.00 0.00 O ATOM 70 CB TYR A 8 1.194 -3.519 -6.506 1.00 0.00 C ATOM 71 CG TYR A 8 1.899 -3.575 -7.842 1.00 0.00 C ATOM 72 CD1 TYR A 8 1.617 -2.648 -8.838 1.00 0.00 C ATOM 73 CD2 TYR A 8 2.846 -4.556 -8.110 1.00 0.00 C ATOM 74 CE1 TYR A 8 2.258 -2.695 -10.061 1.00 0.00 C ATOM 75 CE2 TYR A 8 3.493 -4.610 -9.329 1.00 0.00 C ATOM 76 CZ TYR A 8 3.195 -3.678 -10.301 1.00 0.00 C ATOM 77 OH TYR A 8 3.836 -3.729 -11.518 1.00 0.00 O ATOM 0 HA TYR A 8 0.023 -5.304 -6.255 1.00 0.00 H new ATOM 0 HB2 TYR A 8 1.031 -2.476 -6.234 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.843 -3.950 -5.744 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.884 -1.877 -8.653 1.00 0.00 H new ATOM 0 HD2 TYR A 8 3.080 -5.289 -7.352 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.027 -1.967 -10.824 1.00 0.00 H new ATOM 0 HE2 TYR A 8 4.228 -5.378 -9.520 1.00 0.00 H new ATOM 0 HH TYR A 8 4.466 -4.480 -11.525 1.00 0.00 H new ATOM 87 N ILE A 9 -1.858 -2.676 -5.807 1.00 0.00 N ATOM 88 CA ILE A 9 -2.773 -2.023 -4.879 1.00 0.00 C ATOM 89 C ILE A 9 -3.309 -3.012 -3.849 1.00 0.00 C ATOM 90 O ILE A 9 -3.430 -2.689 -2.668 1.00 0.00 O ATOM 91 CB ILE A 9 -3.959 -1.376 -5.619 1.00 0.00 C ATOM 92 CG1 ILE A 9 -3.458 -0.543 -6.800 1.00 0.00 C ATOM 93 CG2 ILE A 9 -4.774 -0.517 -4.664 1.00 0.00 C ATOM 94 CD1 ILE A 9 -2.359 0.429 -6.430 1.00 0.00 C ATOM 0 H ILE A 9 -1.895 -2.315 -6.760 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.205 -1.244 -4.370 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.603 -2.166 -6.004 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.093 -1.213 -7.578 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.295 0.012 -7.224 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.608 -0.067 -5.202 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.157 -1.137 -3.853 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.141 0.269 -4.252 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.052 0.986 -7.315 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.726 1.123 -5.674 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.505 -0.121 -6.033 1.00 0.00 H new ATOM 106 N GLY A 10 -3.628 -4.219 -4.305 1.00 0.00 N ATOM 107 CA GLY A 10 -4.145 -5.238 -3.411 1.00 0.00 C ATOM 108 C GLY A 10 -3.049 -6.101 -2.818 1.00 0.00 C ATOM 109 O GLY A 10 -3.197 -6.640 -1.721 1.00 0.00 O ATOM 0 H GLY A 10 -3.537 -4.510 -5.279 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.703 -4.761 -2.605 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.847 -5.871 -3.954 1.00 0.00 H new ATOM 113 N LEU A 11 -1.946 -6.234 -3.546 1.00 0.00 N ATOM 114 CA LEU A 11 -0.819 -7.040 -3.087 1.00 0.00 C ATOM 115 C LEU A 11 -0.483 -6.728 -1.633 1.00 0.00 C ATOM 116 O LEU A 11 -0.559 -7.599 -0.766 1.00 0.00 O ATOM 117 CB LEU A 11 0.405 -6.791 -3.970 1.00 0.00 C ATOM 118 CG LEU A 11 0.462 -7.584 -5.276 1.00 0.00 C ATOM 119 CD1 LEU A 11 1.608 -7.094 -6.148 1.00 0.00 C ATOM 120 CD2 LEU A 11 0.605 -9.072 -4.991 1.00 0.00 C ATOM 0 H LEU A 11 -1.807 -5.795 -4.456 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.103 -8.090 -3.158 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.444 -5.729 -4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.299 -7.019 -3.390 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.472 -7.426 -5.816 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.633 -7.670 -7.073 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.463 -6.039 -6.381 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.551 -7.221 -5.616 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.644 -9.621 -5.932 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.523 -9.248 -4.430 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.249 -9.414 -4.407 1.00 0.00 H new ATOM 132 N VAL A 12 -0.113 -5.478 -1.371 1.00 0.00 N ATOM 133 CA VAL A 12 0.232 -5.049 -0.021 1.00 0.00 C ATOM 134 C VAL A 12 -0.763 -5.591 0.998 1.00 0.00 C ATOM 135 O VAL A 12 -0.397 -6.347 1.897 1.00 0.00 O ATOM 136 CB VAL A 12 0.275 -3.513 0.086 1.00 0.00 C ATOM 137 CG1 VAL A 12 0.290 -3.080 1.544 1.00 0.00 C ATOM 138 CG2 VAL A 12 1.484 -2.962 -0.655 1.00 0.00 C ATOM 0 H VAL A 12 -0.045 -4.745 -2.077 1.00 0.00 H new ATOM 0 HA VAL A 12 1.223 -5.448 0.195 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.624 -3.108 -0.379 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.320 -1.992 1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.609 -3.444 2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.170 -3.493 2.037 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.499 -1.875 -0.569 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.395 -3.373 -0.221 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.425 -3.242 -1.707 1.00 0.00 H new ATOM 148 N ASN A 13 -2.025 -5.200 0.851 1.00 0.00 N ATOM 149 CA ASN A 13 -3.075 -5.646 1.760 1.00 0.00 C ATOM 150 C ASN A 13 -2.820 -7.077 2.224 1.00 0.00 C ATOM 151 O ASN A 13 -2.457 -7.312 3.376 1.00 0.00 O ATOM 152 CB ASN A 13 -4.441 -5.555 1.078 1.00 0.00 C ATOM 153 CG ASN A 13 -5.089 -4.196 1.262 1.00 0.00 C ATOM 154 OD1 ASN A 13 -5.958 -4.021 2.117 1.00 0.00 O ATOM 155 ND2 ASN A 13 -4.668 -3.226 0.459 1.00 0.00 N ATOM 0 H ASN A 13 -2.345 -4.575 0.111 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.068 -4.993 2.633 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.327 -5.759 0.013 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.098 -6.326 1.482 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.067 -2.291 0.537 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.945 -3.416 -0.235 1.00 0.00 H new ATOM 162 N SER A 14 -3.013 -8.030 1.318 1.00 0.00 N ATOM 163 CA SER A 14 -2.807 -9.439 1.634 1.00 0.00 C ATOM 164 C SER A 14 -1.396 -9.677 2.163 1.00 0.00 C ATOM 165 O SER A 14 -1.212 -10.206 3.259 1.00 0.00 O ATOM 166 CB SER A 14 -3.052 -10.303 0.395 1.00 0.00 C ATOM 167 OG SER A 14 -4.438 -10.516 0.188 1.00 0.00 O ATOM 0 H SER A 14 -3.312 -7.852 0.359 1.00 0.00 H new ATOM 0 HA SER A 14 -3.519 -9.719 2.410 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.620 -9.819 -0.481 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.547 -11.262 0.511 1.00 0.00 H new ATOM 0 HG SER A 14 -4.568 -11.069 -0.610 1.00 0.00 H new ATOM 173 N PHE A 15 -0.401 -9.281 1.375 1.00 0.00 N ATOM 174 CA PHE A 15 0.994 -9.452 1.761 1.00 0.00 C ATOM 175 C PHE A 15 1.170 -9.257 3.264 1.00 0.00 C ATOM 176 O PHE A 15 1.552 -10.182 3.981 1.00 0.00 O ATOM 177 CB PHE A 15 1.881 -8.464 1.000 1.00 0.00 C ATOM 178 CG PHE A 15 3.297 -8.934 0.834 1.00 0.00 C ATOM 179 CD1 PHE A 15 4.247 -8.673 1.809 1.00 0.00 C ATOM 180 CD2 PHE A 15 3.680 -9.637 -0.297 1.00 0.00 C ATOM 181 CE1 PHE A 15 5.551 -9.104 1.659 1.00 0.00 C ATOM 182 CE2 PHE A 15 4.983 -10.071 -0.453 1.00 0.00 C ATOM 183 CZ PHE A 15 5.919 -9.805 0.527 1.00 0.00 C ATOM 0 H PHE A 15 -0.536 -8.840 0.465 1.00 0.00 H new ATOM 0 HA PHE A 15 1.293 -10.469 1.506 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.449 -8.284 0.016 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.883 -7.510 1.527 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.964 -8.126 2.696 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.952 -9.848 -1.066 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.282 -8.893 2.426 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.269 -10.617 -1.340 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.937 -10.145 0.409 1.00 0.00 H new ATOM 193 N ALA A 16 0.889 -8.046 3.735 1.00 0.00 N ATOM 194 CA ALA A 16 1.014 -7.729 5.152 1.00 0.00 C ATOM 195 C ALA A 16 0.513 -8.879 6.018 1.00 0.00 C ATOM 196 O ALA A 16 1.269 -9.453 6.802 1.00 0.00 O ATOM 197 CB ALA A 16 0.254 -6.451 5.476 1.00 0.00 C ATOM 0 H ALA A 16 0.573 -7.268 3.155 1.00 0.00 H new ATOM 0 HA ALA A 16 2.070 -7.576 5.373 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.356 -6.226 6.538 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.661 -5.627 4.890 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.800 -6.583 5.233 1.00 0.00 H new ATOM 203 N GLN A 17 -0.766 -9.210 5.872 1.00 0.00 N ATOM 204 CA GLN A 17 -1.368 -10.291 6.643 1.00 0.00 C ATOM 205 C GLN A 17 -0.500 -11.544 6.592 1.00 0.00 C ATOM 206 O GLN A 17 -0.188 -12.139 7.624 1.00 0.00 O ATOM 207 CB GLN A 17 -2.769 -10.605 6.114 1.00 0.00 C ATOM 208 CG GLN A 17 -3.677 -11.255 7.145 1.00 0.00 C ATOM 209 CD GLN A 17 -4.857 -11.969 6.516 1.00 0.00 C ATOM 210 OE1 GLN A 17 -5.689 -11.351 5.851 1.00 0.00 O ATOM 211 NE2 GLN A 17 -4.937 -13.278 6.724 1.00 0.00 N ATOM 0 H GLN A 17 -1.405 -8.745 5.227 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.444 -9.965 7.680 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.232 -9.682 5.765 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.683 -11.265 5.251 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.099 -11.966 7.735 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.043 -10.493 7.833 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.225 -13.750 7.282 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.710 -13.811 6.326 1.00 0.00 H new ATOM 220 N LYS A 18 -0.113 -11.942 5.385 1.00 0.00 N ATOM 221 CA LYS A 18 0.719 -13.124 5.198 1.00 0.00 C ATOM 222 C LYS A 18 1.979 -13.043 6.054 1.00 0.00 C ATOM 223 O LYS A 18 2.439 -14.047 6.597 1.00 0.00 O ATOM 224 CB LYS A 18 1.101 -13.277 3.724 1.00 0.00 C ATOM 225 CG LYS A 18 -0.056 -13.705 2.837 1.00 0.00 C ATOM 226 CD LYS A 18 0.433 -14.430 1.595 1.00 0.00 C ATOM 227 CE LYS A 18 0.556 -15.926 1.834 1.00 0.00 C ATOM 228 NZ LYS A 18 1.826 -16.274 2.531 1.00 0.00 N ATOM 0 H LYS A 18 -0.363 -11.462 4.520 1.00 0.00 H new ATOM 0 HA LYS A 18 0.143 -13.995 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.496 -12.329 3.359 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.903 -14.010 3.639 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.726 -14.356 3.399 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.635 -12.829 2.544 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.257 -14.248 0.771 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.401 -14.028 1.295 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.290 -16.270 2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.510 -16.451 0.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.076 -17.262 2.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.587 -15.648 2.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.703 -16.155 3.557 1.00 0.00 H new ATOM 242 N LYS A 19 2.532 -11.840 6.172 1.00 0.00 N ATOM 243 CA LYS A 19 3.738 -11.627 6.964 1.00 0.00 C ATOM 244 C LYS A 19 3.386 -11.190 8.383 1.00 0.00 C ATOM 245 O LYS A 19 4.201 -10.583 9.078 1.00 0.00 O ATOM 246 CB LYS A 19 4.628 -10.573 6.302 1.00 0.00 C ATOM 247 CG LYS A 19 5.532 -11.135 5.218 1.00 0.00 C ATOM 248 CD LYS A 19 4.810 -11.232 3.884 1.00 0.00 C ATOM 249 CE LYS A 19 5.659 -11.942 2.841 1.00 0.00 C ATOM 250 NZ LYS A 19 4.822 -12.602 1.801 1.00 0.00 N ATOM 0 H LYS A 19 2.164 -10.998 5.729 1.00 0.00 H new ATOM 0 HA LYS A 19 4.280 -12.571 7.016 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.997 -9.796 5.871 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.243 -10.097 7.066 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.412 -10.500 5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.886 -12.123 5.514 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.870 -11.768 4.016 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.559 -10.232 3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.328 -11.224 2.367 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.286 -12.688 3.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.269 -13.495 1.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.877 -12.797 2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.735 -11.975 0.976 1.00 0.00 H new ATOM 264 N LYS A 20 2.167 -11.505 8.808 1.00 0.00 N ATOM 265 CA LYS A 20 1.707 -11.148 10.146 1.00 0.00 C ATOM 266 C LYS A 20 2.093 -9.713 10.489 1.00 0.00 C ATOM 267 O LYS A 20 2.348 -9.389 11.649 1.00 0.00 O ATOM 268 CB LYS A 20 2.295 -12.108 11.182 1.00 0.00 C ATOM 269 CG LYS A 20 3.808 -12.029 11.294 1.00 0.00 C ATOM 270 CD LYS A 20 4.301 -12.615 12.607 1.00 0.00 C ATOM 271 CE LYS A 20 4.185 -14.132 12.619 1.00 0.00 C ATOM 272 NZ LYS A 20 3.983 -14.662 13.996 1.00 0.00 N ATOM 0 H LYS A 20 1.480 -12.007 8.246 1.00 0.00 H new ATOM 0 HA LYS A 20 0.620 -11.226 10.163 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.855 -11.892 12.156 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.011 -13.128 10.923 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.264 -12.565 10.461 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.126 -10.989 11.216 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.340 -12.327 12.768 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.724 -12.198 13.432 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.352 -14.437 11.986 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.087 -14.569 12.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.909 -15.699 13.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.790 -14.392 14.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.109 -14.265 14.396 1.00 0.00 H new ATOM 286 N LEU A 21 2.132 -8.857 9.474 1.00 0.00 N ATOM 287 CA LEU A 21 2.486 -7.455 9.669 1.00 0.00 C ATOM 288 C LEU A 21 1.236 -6.595 9.822 1.00 0.00 C ATOM 289 O LEU A 21 0.113 -7.087 9.706 1.00 0.00 O ATOM 290 CB LEU A 21 3.324 -6.952 8.492 1.00 0.00 C ATOM 291 CG LEU A 21 4.800 -7.349 8.502 1.00 0.00 C ATOM 292 CD1 LEU A 21 5.415 -7.153 7.124 1.00 0.00 C ATOM 293 CD2 LEU A 21 5.562 -6.547 9.546 1.00 0.00 C ATOM 0 H LEU A 21 1.923 -9.109 8.508 1.00 0.00 H new ATOM 0 HA LEU A 21 3.073 -7.377 10.584 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.876 -7.320 7.569 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.261 -5.864 8.466 1.00 0.00 H new ATOM 0 HG LEU A 21 4.870 -8.405 8.762 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.466 -7.441 7.150 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.887 -7.772 6.399 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.333 -6.105 6.835 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.611 -6.843 9.538 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.484 -5.484 9.317 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.138 -6.738 10.532 1.00 0.00 H new ATOM 305 N SER A 22 1.438 -5.307 10.081 1.00 0.00 N ATOM 306 CA SER A 22 0.327 -4.378 10.252 1.00 0.00 C ATOM 307 C SER A 22 0.394 -3.256 9.220 1.00 0.00 C ATOM 308 O SER A 22 1.469 -2.737 8.919 1.00 0.00 O ATOM 309 CB SER A 22 0.339 -3.789 11.664 1.00 0.00 C ATOM 310 OG SER A 22 -0.974 -3.487 12.102 1.00 0.00 O ATOM 0 H SER A 22 2.361 -4.883 10.177 1.00 0.00 H new ATOM 0 HA SER A 22 -0.602 -4.929 10.104 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.802 -4.496 12.352 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.948 -2.885 11.679 1.00 0.00 H new ATOM 0 HG SER A 22 -0.939 -3.114 13.007 1.00 0.00 H new ATOM 316 N VAL A 23 -0.763 -2.885 8.682 1.00 0.00 N ATOM 317 CA VAL A 23 -0.838 -1.824 7.685 1.00 0.00 C ATOM 318 C VAL A 23 -1.786 -0.717 8.131 1.00 0.00 C ATOM 319 O VAL A 23 -2.924 -0.979 8.517 1.00 0.00 O ATOM 320 CB VAL A 23 -1.306 -2.367 6.321 1.00 0.00 C ATOM 321 CG1 VAL A 23 -2.825 -2.406 6.254 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.735 -1.527 5.189 1.00 0.00 C ATOM 0 H VAL A 23 -1.662 -3.304 8.920 1.00 0.00 H new ATOM 0 HA VAL A 23 0.168 -1.417 7.580 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.936 -3.386 6.209 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.137 -2.792 5.283 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.207 -3.054 7.042 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.221 -1.399 6.388 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.076 -1.925 4.233 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.073 -0.496 5.294 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.354 -1.557 5.227 1.00 0.00 H new ATOM 332 N ASN A 24 -1.308 0.522 8.074 1.00 0.00 N ATOM 333 CA ASN A 24 -2.114 1.671 8.472 1.00 0.00 C ATOM 334 C ASN A 24 -2.260 2.659 7.319 1.00 0.00 C ATOM 335 O ASN A 24 -1.371 2.781 6.476 1.00 0.00 O ATOM 336 CB ASN A 24 -1.483 2.368 9.679 1.00 0.00 C ATOM 337 CG ASN A 24 -2.514 3.056 10.553 1.00 0.00 C ATOM 338 OD1 ASN A 24 -3.149 4.025 10.138 1.00 0.00 O ATOM 339 ND2 ASN A 24 -2.684 2.557 11.772 1.00 0.00 N ATOM 0 H ASN A 24 -0.367 0.756 7.756 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.106 1.311 8.746 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.937 1.636 10.274 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.756 3.103 9.332 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.363 2.979 12.406 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.136 1.752 12.075 1.00 0.00 H new ATOM 346 N TYR A 25 -3.386 3.363 7.290 1.00 0.00 N ATOM 347 CA TYR A 25 -3.649 4.339 6.239 1.00 0.00 C ATOM 348 C TYR A 25 -3.963 5.709 6.835 1.00 0.00 C ATOM 349 O TYR A 25 -5.094 5.976 7.241 1.00 0.00 O ATOM 350 CB TYR A 25 -4.812 3.874 5.361 1.00 0.00 C ATOM 351 CG TYR A 25 -4.516 2.612 4.583 1.00 0.00 C ATOM 352 CD1 TYR A 25 -3.822 2.661 3.380 1.00 0.00 C ATOM 353 CD2 TYR A 25 -4.929 1.371 5.051 1.00 0.00 C ATOM 354 CE1 TYR A 25 -3.550 1.510 2.665 1.00 0.00 C ATOM 355 CE2 TYR A 25 -4.660 0.215 4.344 1.00 0.00 C ATOM 356 CZ TYR A 25 -3.971 0.290 3.151 1.00 0.00 C ATOM 357 OH TYR A 25 -3.700 -0.858 2.443 1.00 0.00 O ATOM 0 H TYR A 25 -4.131 3.276 7.982 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.752 4.426 5.626 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.687 3.707 5.990 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.069 4.670 4.662 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.490 3.615 2.997 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.470 1.309 5.984 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.011 1.566 1.731 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.987 -0.742 4.723 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.064 -1.632 2.922 1.00 0.00 H new ATOM 367 N GLU A 26 -2.953 6.572 6.882 1.00 0.00 N ATOM 368 CA GLU A 26 -3.121 7.913 7.428 1.00 0.00 C ATOM 369 C GLU A 26 -3.657 8.869 6.366 1.00 0.00 C ATOM 370 O GLU A 26 -3.237 8.827 5.210 1.00 0.00 O ATOM 371 CB GLU A 26 -1.791 8.435 7.975 1.00 0.00 C ATOM 372 CG GLU A 26 -1.499 7.986 9.397 1.00 0.00 C ATOM 373 CD GLU A 26 -0.887 6.600 9.457 1.00 0.00 C ATOM 374 OE1 GLU A 26 -0.401 6.121 8.411 1.00 0.00 O ATOM 375 OE2 GLU A 26 -0.895 5.994 10.548 1.00 0.00 O ATOM 0 H GLU A 26 -2.011 6.366 6.549 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.844 7.859 8.242 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.984 8.100 7.324 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.796 9.524 7.941 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.822 8.699 9.867 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.423 7.996 9.974 1.00 0.00 H new ATOM 382 N GLN A 27 -4.587 9.730 6.768 1.00 0.00 N ATOM 383 CA GLN A 27 -5.181 10.695 5.851 1.00 0.00 C ATOM 384 C GLN A 27 -4.841 12.122 6.268 1.00 0.00 C ATOM 385 O GLN A 27 -5.348 12.624 7.272 1.00 0.00 O ATOM 386 CB GLN A 27 -6.699 10.514 5.800 1.00 0.00 C ATOM 387 CG GLN A 27 -7.363 11.262 4.655 1.00 0.00 C ATOM 388 CD GLN A 27 -7.766 12.673 5.036 1.00 0.00 C ATOM 389 OE1 GLN A 27 -7.362 13.642 4.393 1.00 0.00 O ATOM 390 NE2 GLN A 27 -8.568 12.796 6.087 1.00 0.00 N ATOM 0 H GLN A 27 -4.945 9.779 7.722 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.768 10.518 4.858 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.927 9.452 5.710 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.129 10.853 6.742 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.680 11.300 3.806 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.246 10.711 4.330 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.879 11.966 6.591 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.873 13.721 6.390 1.00 0.00 H new ATOM 553 N PHE A 38 -6.998 14.946 -1.405 1.00 0.00 N ATOM 554 CA PHE A 38 -7.048 13.745 -0.578 1.00 0.00 C ATOM 555 C PHE A 38 -5.748 12.955 -0.686 1.00 0.00 C ATOM 556 O PHE A 38 -5.365 12.516 -1.771 1.00 0.00 O ATOM 557 CB PHE A 38 -8.230 12.865 -0.991 1.00 0.00 C ATOM 558 CG PHE A 38 -9.536 13.290 -0.383 1.00 0.00 C ATOM 559 CD1 PHE A 38 -9.862 12.928 0.914 1.00 0.00 C ATOM 560 CD2 PHE A 38 -10.437 14.052 -1.108 1.00 0.00 C ATOM 561 CE1 PHE A 38 -11.063 13.317 1.476 1.00 0.00 C ATOM 562 CE2 PHE A 38 -11.640 14.445 -0.551 1.00 0.00 C ATOM 563 CZ PHE A 38 -11.953 14.078 0.743 1.00 0.00 C ATOM 0 HA PHE A 38 -7.179 14.053 0.459 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.322 12.881 -2.077 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -8.023 11.834 -0.703 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -9.169 12.335 1.493 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -10.197 14.343 -2.120 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -11.306 13.026 2.487 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -12.334 15.038 -1.127 1.00 0.00 H new ATOM 0 HZ PHE A 38 -12.891 14.385 1.181 1.00 0.00 H new ATOM 573 N ILE A 39 -5.074 12.778 0.445 1.00 0.00 N ATOM 574 CA ILE A 39 -3.817 12.041 0.478 1.00 0.00 C ATOM 575 C ILE A 39 -3.892 10.870 1.452 1.00 0.00 C ATOM 576 O ILE A 39 -4.299 11.032 2.603 1.00 0.00 O ATOM 577 CB ILE A 39 -2.640 12.951 0.876 1.00 0.00 C ATOM 578 CG1 ILE A 39 -2.533 14.134 -0.088 1.00 0.00 C ATOM 579 CG2 ILE A 39 -1.342 12.158 0.898 1.00 0.00 C ATOM 580 CD1 ILE A 39 -1.689 15.271 0.443 1.00 0.00 C ATOM 0 H ILE A 39 -5.377 13.135 1.351 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.647 11.662 -0.530 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.822 13.339 1.878 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.109 13.787 -1.031 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.534 14.506 -0.306 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.519 12.815 1.181 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.424 11.346 1.621 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.152 11.744 -0.092 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.657 16.075 -0.292 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.124 15.645 1.370 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.677 14.914 0.635 1.00 0.00 H new ATOM 592 N CYS A 40 -3.495 9.692 0.984 1.00 0.00 N ATOM 593 CA CYS A 40 -3.517 8.493 1.814 1.00 0.00 C ATOM 594 C CYS A 40 -2.119 7.897 1.944 1.00 0.00 C ATOM 595 O CYS A 40 -1.524 7.459 0.958 1.00 0.00 O ATOM 596 CB CYS A 40 -4.473 7.455 1.224 1.00 0.00 C ATOM 597 SG CYS A 40 -5.066 6.235 2.419 1.00 0.00 S ATOM 0 H CYS A 40 -3.154 9.542 0.035 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.867 8.775 2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.330 7.971 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.970 6.935 0.409 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.298 6.247 3.468 1.00 0.00 H new ATOM 603 N LYS A 41 -1.598 7.884 3.166 1.00 0.00 N ATOM 604 CA LYS A 41 -0.269 7.343 3.427 1.00 0.00 C ATOM 605 C LYS A 41 -0.360 5.944 4.028 1.00 0.00 C ATOM 606 O LYS A 41 -1.105 5.716 4.983 1.00 0.00 O ATOM 607 CB LYS A 41 0.504 8.266 4.371 1.00 0.00 C ATOM 608 CG LYS A 41 0.458 9.729 3.963 1.00 0.00 C ATOM 609 CD LYS A 41 1.437 10.564 4.772 1.00 0.00 C ATOM 610 CE LYS A 41 0.798 11.092 6.047 1.00 0.00 C ATOM 611 NZ LYS A 41 1.766 11.866 6.873 1.00 0.00 N ATOM 0 H LYS A 41 -2.076 8.242 3.992 1.00 0.00 H new ATOM 0 HA LYS A 41 0.262 7.278 2.478 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.098 8.165 5.378 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.544 7.941 4.413 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.691 9.819 2.902 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.552 10.115 4.101 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.310 9.961 5.024 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.790 11.400 4.168 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.051 11.727 5.792 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.408 10.258 6.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.292 12.209 7.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.564 11.254 7.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.119 12.677 6.326 1.00 0.00 H new ATOM 625 N CYS A 42 0.402 5.013 3.466 1.00 0.00 N ATOM 626 CA CYS A 42 0.408 3.636 3.948 1.00 0.00 C ATOM 627 C CYS A 42 1.647 3.361 4.793 1.00 0.00 C ATOM 628 O CYS A 42 2.768 3.343 4.284 1.00 0.00 O ATOM 629 CB CYS A 42 0.352 2.661 2.771 1.00 0.00 C ATOM 630 SG CYS A 42 0.500 0.923 3.245 1.00 0.00 S ATOM 0 H CYS A 42 1.024 5.186 2.676 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.474 3.492 4.572 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.589 2.803 2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.152 2.905 2.072 1.00 0.00 H new ATOM 0 HG CYS A 42 0.439 0.177 2.182 1.00 0.00 H new ATOM 636 N LYS A 43 1.439 3.148 6.088 1.00 0.00 N ATOM 637 CA LYS A 43 2.538 2.875 7.006 1.00 0.00 C ATOM 638 C LYS A 43 2.486 1.433 7.503 1.00 0.00 C ATOM 639 O LYS A 43 1.428 0.940 7.894 1.00 0.00 O ATOM 640 CB LYS A 43 2.489 3.837 8.195 1.00 0.00 C ATOM 641 CG LYS A 43 3.253 5.130 7.963 1.00 0.00 C ATOM 642 CD LYS A 43 2.880 6.189 8.986 1.00 0.00 C ATOM 643 CE LYS A 43 3.635 7.487 8.745 1.00 0.00 C ATOM 644 NZ LYS A 43 4.976 7.478 9.393 1.00 0.00 N ATOM 0 H LYS A 43 0.518 3.159 6.526 1.00 0.00 H new ATOM 0 HA LYS A 43 3.474 3.022 6.466 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.449 4.074 8.417 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.896 3.337 9.074 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.324 4.935 8.014 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.044 5.502 6.960 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.807 6.377 8.942 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.098 5.821 9.988 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.751 7.646 7.673 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.051 8.323 9.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.458 8.380 9.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.865 7.352 10.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.543 6.696 9.008 1.00 0.00 H new ATOM 658 N ILE A 44 3.634 0.765 7.486 1.00 0.00 N ATOM 659 CA ILE A 44 3.719 -0.618 7.938 1.00 0.00 C ATOM 660 C ILE A 44 4.306 -0.703 9.343 1.00 0.00 C ATOM 661 O ILE A 44 5.518 -0.599 9.528 1.00 0.00 O ATOM 662 CB ILE A 44 4.576 -1.471 6.983 1.00 0.00 C ATOM 663 CG1 ILE A 44 4.193 -1.188 5.529 1.00 0.00 C ATOM 664 CG2 ILE A 44 4.412 -2.949 7.302 1.00 0.00 C ATOM 665 CD1 ILE A 44 2.917 -1.876 5.095 1.00 0.00 C ATOM 0 H ILE A 44 4.518 1.159 7.164 1.00 0.00 H new ATOM 0 HA ILE A 44 2.702 -1.009 7.948 1.00 0.00 H new ATOM 0 HB ILE A 44 5.624 -1.204 7.121 1.00 0.00 H new ATOM 0 HG12 ILE A 44 4.080 -0.112 5.394 1.00 0.00 H new ATOM 0 HG13 ILE A 44 5.007 -1.507 4.879 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.023 -3.539 6.619 1.00 0.00 H new ATOM 0 HG22 ILE A 44 4.729 -3.137 8.328 1.00 0.00 H new ATOM 0 HG23 ILE A 44 3.365 -3.232 7.188 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.707 -1.630 4.054 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.033 -2.955 5.197 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.091 -1.539 5.721 1.00 0.00 H new ATOM 677 N GLY A 45 3.437 -0.896 10.331 1.00 0.00 N ATOM 678 CA GLY A 45 3.888 -0.993 11.707 1.00 0.00 C ATOM 679 C GLY A 45 4.561 0.277 12.188 1.00 0.00 C ATOM 680 O GLY A 45 5.653 0.232 12.753 1.00 0.00 O ATOM 0 H GLY A 45 2.429 -0.987 10.203 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.037 -1.215 12.350 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.584 -1.827 11.800 1.00 0.00 H new ATOM 684 N GLN A 46 3.907 1.412 11.963 1.00 0.00 N ATOM 685 CA GLN A 46 4.451 2.701 12.376 1.00 0.00 C ATOM 686 C GLN A 46 5.677 3.066 11.546 1.00 0.00 C ATOM 687 O GLN A 46 6.539 3.823 11.992 1.00 0.00 O ATOM 688 CB GLN A 46 4.816 2.671 13.861 1.00 0.00 C ATOM 689 CG GLN A 46 4.997 4.052 14.471 1.00 0.00 C ATOM 690 CD GLN A 46 3.840 4.982 14.163 1.00 0.00 C ATOM 691 OE1 GLN A 46 3.755 5.546 13.071 1.00 0.00 O ATOM 692 NE2 GLN A 46 2.940 5.147 15.125 1.00 0.00 N ATOM 0 H GLN A 46 3.001 1.466 11.498 1.00 0.00 H new ATOM 0 HA GLN A 46 3.686 3.460 12.212 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.036 2.141 14.408 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.737 2.103 13.989 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.104 3.957 15.552 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.921 4.492 14.097 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.049 4.660 16.015 1.00 0.00 H new ATOM 0 HE22 GLN A 46 2.139 5.760 14.974 1.00 0.00 H new ATOM 701 N THR A 47 5.749 2.522 10.335 1.00 0.00 N ATOM 702 CA THR A 47 6.869 2.789 9.442 1.00 0.00 C ATOM 703 C THR A 47 6.389 3.356 8.111 1.00 0.00 C ATOM 704 O THR A 47 5.465 2.825 7.497 1.00 0.00 O ATOM 705 CB THR A 47 7.693 1.515 9.177 1.00 0.00 C ATOM 706 OG1 THR A 47 8.083 0.917 10.419 1.00 0.00 O ATOM 707 CG2 THR A 47 8.929 1.831 8.350 1.00 0.00 C ATOM 0 H THR A 47 5.044 1.893 9.950 1.00 0.00 H new ATOM 0 HA THR A 47 7.501 3.524 9.940 1.00 0.00 H new ATOM 0 HB THR A 47 7.071 0.817 8.617 1.00 0.00 H new ATOM 0 HG1 THR A 47 7.441 0.217 10.661 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.494 0.915 8.176 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.627 2.258 7.394 1.00 0.00 H new ATOM 0 HG23 THR A 47 9.553 2.546 8.886 1.00 0.00 H new ATOM 715 N MET A 48 7.024 4.438 7.671 1.00 0.00 N ATOM 716 CA MET A 48 6.662 5.076 6.410 1.00 0.00 C ATOM 717 C MET A 48 7.194 4.278 5.225 1.00 0.00 C ATOM 718 O MET A 48 8.405 4.171 5.029 1.00 0.00 O ATOM 719 CB MET A 48 7.204 6.505 6.363 1.00 0.00 C ATOM 720 CG MET A 48 6.763 7.283 5.134 1.00 0.00 C ATOM 721 SD MET A 48 7.155 9.039 5.245 1.00 0.00 S ATOM 722 CE MET A 48 6.089 9.705 3.968 1.00 0.00 C ATOM 0 H MET A 48 7.791 4.891 8.168 1.00 0.00 H new ATOM 0 HA MET A 48 5.574 5.106 6.346 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.878 7.038 7.256 1.00 0.00 H new ATOM 0 HB3 MET A 48 8.293 6.473 6.391 1.00 0.00 H new ATOM 0 HG2 MET A 48 7.244 6.863 4.251 1.00 0.00 H new ATOM 0 HG3 MET A 48 5.688 7.163 4.999 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.218 10.786 3.914 1.00 0.00 H new ATOM 0 HE2 MET A 48 6.350 9.260 3.008 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.050 9.475 4.204 1.00 0.00 H new ATOM 732 N TYR A 49 6.283 3.718 4.437 1.00 0.00 N ATOM 733 CA TYR A 49 6.662 2.928 3.272 1.00 0.00 C ATOM 734 C TYR A 49 6.301 3.654 1.979 1.00 0.00 C ATOM 735 O TYR A 49 7.171 3.968 1.167 1.00 0.00 O ATOM 736 CB TYR A 49 5.974 1.562 3.311 1.00 0.00 C ATOM 737 CG TYR A 49 6.774 0.501 4.030 1.00 0.00 C ATOM 738 CD1 TYR A 49 7.254 0.718 5.316 1.00 0.00 C ATOM 739 CD2 TYR A 49 7.052 -0.718 3.425 1.00 0.00 C ATOM 740 CE1 TYR A 49 7.987 -0.249 5.978 1.00 0.00 C ATOM 741 CE2 TYR A 49 7.783 -1.691 4.079 1.00 0.00 C ATOM 742 CZ TYR A 49 8.249 -1.451 5.355 1.00 0.00 C ATOM 743 OH TYR A 49 8.978 -2.417 6.010 1.00 0.00 O ATOM 0 H TYR A 49 5.277 3.797 4.584 1.00 0.00 H new ATOM 0 HA TYR A 49 7.742 2.785 3.298 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.005 1.667 3.798 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.783 1.232 2.290 1.00 0.00 H new ATOM 0 HD1 TYR A 49 7.051 1.658 5.807 1.00 0.00 H new ATOM 0 HD2 TYR A 49 6.690 -0.909 2.425 1.00 0.00 H new ATOM 0 HE1 TYR A 49 8.352 -0.064 6.977 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.988 -2.634 3.594 1.00 0.00 H new ATOM 0 HH TYR A 49 9.072 -3.203 5.433 1.00 0.00 H new ATOM 753 N GLY A 50 5.011 3.919 1.797 1.00 0.00 N ATOM 754 CA GLY A 50 4.557 4.608 0.602 1.00 0.00 C ATOM 755 C GLY A 50 3.459 5.611 0.894 1.00 0.00 C ATOM 756 O GLY A 50 2.658 5.418 1.809 1.00 0.00 O ATOM 0 H GLY A 50 4.272 3.669 2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.400 5.121 0.140 1.00 0.00 H new ATOM 0 HA3 GLY A 50 4.194 3.876 -0.120 1.00 0.00 H new ATOM 760 N THR A 51 3.420 6.687 0.114 1.00 0.00 N ATOM 761 CA THR A 51 2.414 7.726 0.294 1.00 0.00 C ATOM 762 C THR A 51 1.660 7.992 -1.003 1.00 0.00 C ATOM 763 O THR A 51 2.230 8.494 -1.972 1.00 0.00 O ATOM 764 CB THR A 51 3.046 9.041 0.787 1.00 0.00 C ATOM 765 OG1 THR A 51 3.484 8.896 2.143 1.00 0.00 O ATOM 766 CG2 THR A 51 2.053 10.189 0.690 1.00 0.00 C ATOM 0 H THR A 51 4.074 6.861 -0.649 1.00 0.00 H new ATOM 0 HA THR A 51 1.716 7.362 1.048 1.00 0.00 H new ATOM 0 HB THR A 51 3.902 9.267 0.151 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.738 9.772 2.500 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.522 11.107 1.044 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.744 10.316 -0.348 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.180 9.968 1.304 1.00 0.00 H new ATOM 774 N GLY A 52 0.375 7.653 -1.017 1.00 0.00 N ATOM 775 CA GLY A 52 -0.436 7.864 -2.202 1.00 0.00 C ATOM 776 C GLY A 52 -1.196 9.175 -2.158 1.00 0.00 C ATOM 777 O GLY A 52 -1.590 9.637 -1.087 1.00 0.00 O ATOM 0 H GLY A 52 -0.119 7.236 -0.228 1.00 0.00 H new ATOM 0 HA2 GLY A 52 0.204 7.848 -3.084 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.143 7.041 -2.306 1.00 0.00 H new ATOM 781 N SER A 53 -1.401 9.778 -3.325 1.00 0.00 N ATOM 782 CA SER A 53 -2.114 11.047 -3.415 1.00 0.00 C ATOM 783 C SER A 53 -3.099 11.035 -4.580 1.00 0.00 C ATOM 784 O SER A 53 -2.796 10.527 -5.659 1.00 0.00 O ATOM 785 CB SER A 53 -1.124 12.201 -3.581 1.00 0.00 C ATOM 786 OG SER A 53 -0.265 11.981 -4.686 1.00 0.00 O ATOM 0 H SER A 53 -1.083 9.408 -4.221 1.00 0.00 H new ATOM 0 HA SER A 53 -2.674 11.188 -2.490 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.669 13.135 -3.720 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.532 12.310 -2.672 1.00 0.00 H new ATOM 0 HG SER A 53 0.357 12.733 -4.772 1.00 0.00 H new ATOM 792 N GLY A 54 -4.282 11.598 -4.353 1.00 0.00 N ATOM 793 CA GLY A 54 -5.294 11.642 -5.392 1.00 0.00 C ATOM 794 C GLY A 54 -6.478 12.509 -5.011 1.00 0.00 C ATOM 795 O GLY A 54 -6.683 12.811 -3.836 1.00 0.00 O ATOM 0 H GLY A 54 -4.557 12.024 -3.468 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.850 12.023 -6.312 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.641 10.630 -5.600 1.00 0.00 H new ATOM 799 N VAL A 55 -7.259 12.912 -6.009 1.00 0.00 N ATOM 800 CA VAL A 55 -8.428 13.751 -5.773 1.00 0.00 C ATOM 801 C VAL A 55 -9.464 13.023 -4.923 1.00 0.00 C ATOM 802 O VAL A 55 -10.253 13.649 -4.214 1.00 0.00 O ATOM 803 CB VAL A 55 -9.082 14.187 -7.098 1.00 0.00 C ATOM 804 CG1 VAL A 55 -8.100 14.988 -7.939 1.00 0.00 C ATOM 805 CG2 VAL A 55 -9.591 12.976 -7.865 1.00 0.00 C ATOM 0 H VAL A 55 -7.103 12.671 -6.988 1.00 0.00 H new ATOM 0 HA VAL A 55 -8.081 14.636 -5.239 1.00 0.00 H new ATOM 0 HB VAL A 55 -9.934 14.827 -6.870 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -8.579 15.288 -8.871 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -7.790 15.876 -7.389 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.226 14.375 -8.161 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -10.050 13.303 -8.798 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -8.758 12.308 -8.085 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -10.330 12.448 -7.263 1.00 0.00 H new ATOM 815 N THR A 56 -9.457 11.696 -5.000 1.00 0.00 N ATOM 816 CA THR A 56 -10.396 10.882 -4.238 1.00 0.00 C ATOM 817 C THR A 56 -9.663 9.930 -3.299 1.00 0.00 C ATOM 818 O THR A 56 -8.594 9.417 -3.629 1.00 0.00 O ATOM 819 CB THR A 56 -11.312 10.063 -5.168 1.00 0.00 C ATOM 820 OG1 THR A 56 -11.661 10.839 -6.320 1.00 0.00 O ATOM 821 CG2 THR A 56 -12.575 9.631 -4.439 1.00 0.00 C ATOM 0 H THR A 56 -8.812 11.162 -5.582 1.00 0.00 H new ATOM 0 HA THR A 56 -11.006 11.569 -3.651 1.00 0.00 H new ATOM 0 HB THR A 56 -10.770 9.171 -5.483 1.00 0.00 H new ATOM 0 HG1 THR A 56 -12.242 10.311 -6.907 1.00 0.00 H new ATOM 0 HG21 THR A 56 -13.206 9.054 -5.115 1.00 0.00 H new ATOM 0 HG22 THR A 56 -12.307 9.016 -3.580 1.00 0.00 H new ATOM 0 HG23 THR A 56 -13.118 10.513 -4.099 1.00 0.00 H new ATOM 829 N LYS A 57 -10.245 9.698 -2.128 1.00 0.00 N ATOM 830 CA LYS A 57 -9.649 8.807 -1.140 1.00 0.00 C ATOM 831 C LYS A 57 -9.157 7.520 -1.795 1.00 0.00 C ATOM 832 O LYS A 57 -7.966 7.213 -1.763 1.00 0.00 O ATOM 833 CB LYS A 57 -10.664 8.477 -0.042 1.00 0.00 C ATOM 834 CG LYS A 57 -10.639 9.453 1.122 1.00 0.00 C ATOM 835 CD LYS A 57 -9.397 9.268 1.978 1.00 0.00 C ATOM 836 CE LYS A 57 -9.603 8.194 3.035 1.00 0.00 C ATOM 837 NZ LYS A 57 -9.566 6.825 2.449 1.00 0.00 N ATOM 0 H LYS A 57 -11.130 10.115 -1.840 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.795 9.318 -0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -11.664 8.466 -0.475 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.468 7.472 0.333 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -10.672 10.474 0.742 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -11.529 9.312 1.735 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.553 8.998 1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -9.143 10.211 2.461 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.830 8.283 3.799 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -10.561 8.351 3.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.254 6.146 3.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -10.516 6.564 2.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.902 6.808 1.649 1.00 0.00 H new ATOM 851 N GLN A 58 -10.082 6.773 -2.389 1.00 0.00 N ATOM 852 CA GLN A 58 -9.741 5.520 -3.053 1.00 0.00 C ATOM 853 C GLN A 58 -8.467 5.670 -3.877 1.00 0.00 C ATOM 854 O GLN A 58 -7.438 5.074 -3.560 1.00 0.00 O ATOM 855 CB GLN A 58 -10.892 5.064 -3.950 1.00 0.00 C ATOM 856 CG GLN A 58 -10.902 3.566 -4.214 1.00 0.00 C ATOM 857 CD GLN A 58 -12.017 3.145 -5.150 1.00 0.00 C ATOM 858 OE1 GLN A 58 -12.683 3.984 -5.757 1.00 0.00 O ATOM 859 NE2 GLN A 58 -12.227 1.840 -5.272 1.00 0.00 N ATOM 0 H GLN A 58 -11.073 7.013 -2.424 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.568 4.766 -2.285 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.837 5.349 -3.487 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -10.831 5.592 -4.902 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -9.944 3.270 -4.641 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -11.007 3.035 -3.268 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -11.651 1.180 -4.750 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -12.964 1.497 -5.888 1.00 0.00 H new ATOM 868 N GLU A 59 -8.543 6.470 -4.936 1.00 0.00 N ATOM 869 CA GLU A 59 -7.396 6.697 -5.807 1.00 0.00 C ATOM 870 C GLU A 59 -6.101 6.741 -4.999 1.00 0.00 C ATOM 871 O GLU A 59 -5.131 6.057 -5.324 1.00 0.00 O ATOM 872 CB GLU A 59 -7.568 8.002 -6.586 1.00 0.00 C ATOM 873 CG GLU A 59 -6.703 8.086 -7.832 1.00 0.00 C ATOM 874 CD GLU A 59 -6.773 9.445 -8.501 1.00 0.00 C ATOM 875 OE1 GLU A 59 -7.898 9.920 -8.763 1.00 0.00 O ATOM 876 OE2 GLU A 59 -5.704 10.034 -8.762 1.00 0.00 O ATOM 0 H GLU A 59 -9.387 6.972 -5.211 1.00 0.00 H new ATOM 0 HA GLU A 59 -7.338 5.868 -6.512 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -8.614 8.109 -6.872 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -7.329 8.840 -5.931 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -5.668 7.869 -7.567 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -7.018 7.320 -8.541 1.00 0.00 H new ATOM 883 N ALA A 60 -6.095 7.551 -3.946 1.00 0.00 N ATOM 884 CA ALA A 60 -4.922 7.684 -3.091 1.00 0.00 C ATOM 885 C ALA A 60 -4.620 6.377 -2.366 1.00 0.00 C ATOM 886 O ALA A 60 -3.657 5.682 -2.690 1.00 0.00 O ATOM 887 CB ALA A 60 -5.123 8.811 -2.090 1.00 0.00 C ATOM 0 H ALA A 60 -6.890 8.125 -3.664 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.067 7.924 -3.724 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -4.239 8.899 -1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -5.282 9.748 -2.624 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -5.993 8.595 -1.469 1.00 0.00 H new ATOM 893 N LYS A 61 -5.450 6.047 -1.382 1.00 0.00 N ATOM 894 CA LYS A 61 -5.273 4.823 -0.609 1.00 0.00 C ATOM 895 C LYS A 61 -4.777 3.686 -1.497 1.00 0.00 C ATOM 896 O LYS A 61 -4.043 2.809 -1.044 1.00 0.00 O ATOM 897 CB LYS A 61 -6.590 4.424 0.061 1.00 0.00 C ATOM 898 CG LYS A 61 -6.430 3.353 1.126 1.00 0.00 C ATOM 899 CD LYS A 61 -7.693 3.200 1.956 1.00 0.00 C ATOM 900 CE LYS A 61 -8.702 2.288 1.274 1.00 0.00 C ATOM 901 NZ LYS A 61 -10.014 2.287 1.978 1.00 0.00 N ATOM 0 H LYS A 61 -6.252 6.611 -1.101 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.524 5.013 0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.041 5.308 0.511 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.282 4.066 -0.701 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.187 2.402 0.653 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.594 3.608 1.777 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.439 2.795 2.936 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.141 4.180 2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.844 2.611 0.242 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.308 1.272 1.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.673 1.654 1.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.884 1.955 2.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.403 3.252 1.989 1.00 0.00 H new ATOM 915 N GLN A 62 -5.182 3.710 -2.763 1.00 0.00 N ATOM 916 CA GLN A 62 -4.778 2.681 -3.714 1.00 0.00 C ATOM 917 C GLN A 62 -3.300 2.817 -4.067 1.00 0.00 C ATOM 918 O GLN A 62 -2.487 1.960 -3.721 1.00 0.00 O ATOM 919 CB GLN A 62 -5.628 2.767 -4.982 1.00 0.00 C ATOM 920 CG GLN A 62 -6.977 2.077 -4.858 1.00 0.00 C ATOM 921 CD GLN A 62 -7.706 1.978 -6.184 1.00 0.00 C ATOM 922 OE1 GLN A 62 -8.683 2.689 -6.423 1.00 0.00 O ATOM 923 NE2 GLN A 62 -7.234 1.093 -7.054 1.00 0.00 N ATOM 0 H GLN A 62 -5.789 4.430 -3.154 1.00 0.00 H new ATOM 0 HA GLN A 62 -4.933 1.708 -3.247 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -5.787 3.816 -5.232 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -5.076 2.322 -5.810 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -6.833 1.076 -4.451 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -7.596 2.624 -4.147 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -6.422 0.525 -6.814 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -7.684 0.981 -7.963 1.00 0.00 H new ATOM 932 N LEU A 63 -2.960 3.899 -4.759 1.00 0.00 N ATOM 933 CA LEU A 63 -1.580 4.148 -5.160 1.00 0.00 C ATOM 934 C LEU A 63 -0.627 3.950 -3.985 1.00 0.00 C ATOM 935 O LEU A 63 0.391 3.269 -4.107 1.00 0.00 O ATOM 936 CB LEU A 63 -1.437 5.567 -5.713 1.00 0.00 C ATOM 937 CG LEU A 63 -2.390 5.944 -6.848 1.00 0.00 C ATOM 938 CD1 LEU A 63 -2.685 7.436 -6.823 1.00 0.00 C ATOM 939 CD2 LEU A 63 -1.807 5.536 -8.193 1.00 0.00 C ATOM 0 H LEU A 63 -3.621 4.618 -5.054 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.320 3.432 -5.940 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -1.583 6.271 -4.894 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -0.414 5.696 -6.066 1.00 0.00 H new ATOM 0 HG LEU A 63 -3.327 5.406 -6.703 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -3.365 7.686 -7.638 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -3.146 7.700 -5.871 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -1.755 7.993 -6.942 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.499 5.812 -8.988 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.856 6.045 -8.347 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -1.648 4.458 -8.209 1.00 0.00 H new ATOM 951 N ALA A 64 -0.966 4.547 -2.848 1.00 0.00 N ATOM 952 CA ALA A 64 -0.143 4.433 -1.650 1.00 0.00 C ATOM 953 C ALA A 64 0.423 3.024 -1.506 1.00 0.00 C ATOM 954 O ALA A 64 1.562 2.844 -1.077 1.00 0.00 O ATOM 955 CB ALA A 64 -0.952 4.807 -0.417 1.00 0.00 C ATOM 0 H ALA A 64 -1.805 5.115 -2.731 1.00 0.00 H new ATOM 0 HA ALA A 64 0.694 5.125 -1.746 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -0.325 4.717 0.470 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -1.304 5.834 -0.511 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -1.807 4.137 -0.326 1.00 0.00 H new ATOM 961 N ALA A 65 -0.380 2.029 -1.866 1.00 0.00 N ATOM 962 CA ALA A 65 0.042 0.636 -1.777 1.00 0.00 C ATOM 963 C ALA A 65 1.117 0.322 -2.812 1.00 0.00 C ATOM 964 O ALA A 65 2.144 -0.277 -2.493 1.00 0.00 O ATOM 965 CB ALA A 65 -1.152 -0.290 -1.956 1.00 0.00 C ATOM 0 H ALA A 65 -1.327 2.161 -2.222 1.00 0.00 H new ATOM 0 HA ALA A 65 0.468 0.473 -0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -0.822 -1.327 -1.887 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.887 -0.091 -1.176 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -1.603 -0.117 -2.933 1.00 0.00 H new ATOM 971 N LYS A 66 0.875 0.730 -4.053 1.00 0.00 N ATOM 972 CA LYS A 66 1.822 0.493 -5.135 1.00 0.00 C ATOM 973 C LYS A 66 3.257 0.681 -4.654 1.00 0.00 C ATOM 974 O LYS A 66 4.062 -0.248 -4.696 1.00 0.00 O ATOM 975 CB LYS A 66 1.538 1.436 -6.306 1.00 0.00 C ATOM 976 CG LYS A 66 1.960 0.879 -7.654 1.00 0.00 C ATOM 977 CD LYS A 66 1.685 1.865 -8.777 1.00 0.00 C ATOM 978 CE LYS A 66 2.610 1.632 -9.962 1.00 0.00 C ATOM 979 NZ LYS A 66 4.029 1.933 -9.626 1.00 0.00 N ATOM 0 H LYS A 66 0.030 1.227 -4.334 1.00 0.00 H new ATOM 0 HA LYS A 66 1.702 -0.538 -5.469 1.00 0.00 H new ATOM 0 HB2 LYS A 66 0.471 1.657 -6.332 1.00 0.00 H new ATOM 0 HB3 LYS A 66 2.055 2.380 -6.135 1.00 0.00 H new ATOM 0 HG2 LYS A 66 3.023 0.638 -7.632 1.00 0.00 H new ATOM 0 HG3 LYS A 66 1.426 -0.052 -7.847 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.648 1.771 -9.099 1.00 0.00 H new ATOM 0 HD3 LYS A 66 1.813 2.883 -8.409 1.00 0.00 H new ATOM 0 HE2 LYS A 66 2.526 0.596 -10.290 1.00 0.00 H new ATOM 0 HE3 LYS A 66 2.294 2.257 -10.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 4.551 2.161 -10.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 4.067 2.745 -8.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 4.461 1.104 -9.170 1.00 0.00 H new ATOM 993 N GLU A 67 3.569 1.890 -4.195 1.00 0.00 N ATOM 994 CA GLU A 67 4.907 2.198 -3.705 1.00 0.00 C ATOM 995 C GLU A 67 5.282 1.289 -2.539 1.00 0.00 C ATOM 996 O GLU A 67 6.335 0.652 -2.548 1.00 0.00 O ATOM 997 CB GLU A 67 4.990 3.664 -3.272 1.00 0.00 C ATOM 998 CG GLU A 67 5.027 4.641 -4.435 1.00 0.00 C ATOM 999 CD GLU A 67 3.991 4.325 -5.496 1.00 0.00 C ATOM 1000 OE1 GLU A 67 2.799 4.200 -5.142 1.00 0.00 O ATOM 1001 OE2 GLU A 67 4.370 4.203 -6.679 1.00 0.00 O ATOM 0 H GLU A 67 2.914 2.671 -4.153 1.00 0.00 H new ATOM 0 HA GLU A 67 5.613 2.026 -4.518 1.00 0.00 H new ATOM 0 HB2 GLU A 67 4.133 3.897 -2.640 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.883 3.804 -2.662 1.00 0.00 H new ATOM 0 HG2 GLU A 67 4.862 5.651 -4.061 1.00 0.00 H new ATOM 0 HG3 GLU A 67 6.019 4.626 -4.886 1.00 0.00 H new ATOM 1008 N ALA A 68 4.413 1.236 -1.535 1.00 0.00 N ATOM 1009 CA ALA A 68 4.651 0.405 -0.361 1.00 0.00 C ATOM 1010 C ALA A 68 5.112 -0.992 -0.763 1.00 0.00 C ATOM 1011 O ALA A 68 6.021 -1.556 -0.153 1.00 0.00 O ATOM 1012 CB ALA A 68 3.394 0.323 0.492 1.00 0.00 C ATOM 0 H ALA A 68 3.538 1.759 -1.511 1.00 0.00 H new ATOM 0 HA ALA A 68 5.445 0.867 0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 68 3.587 -0.301 1.365 1.00 0.00 H new ATOM 0 HB2 ALA A 68 3.109 1.324 0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.585 -0.113 -0.094 1.00 0.00 H new ATOM 1018 N TYR A 69 4.479 -1.546 -1.790 1.00 0.00 N ATOM 1019 CA TYR A 69 4.822 -2.880 -2.271 1.00 0.00 C ATOM 1020 C TYR A 69 6.273 -2.934 -2.736 1.00 0.00 C ATOM 1021 O TYR A 69 7.032 -3.817 -2.335 1.00 0.00 O ATOM 1022 CB TYR A 69 3.892 -3.287 -3.415 1.00 0.00 C ATOM 1023 CG TYR A 69 4.121 -4.698 -3.909 1.00 0.00 C ATOM 1024 CD1 TYR A 69 3.732 -5.793 -3.147 1.00 0.00 C ATOM 1025 CD2 TYR A 69 4.727 -4.936 -5.136 1.00 0.00 C ATOM 1026 CE1 TYR A 69 3.939 -7.084 -3.593 1.00 0.00 C ATOM 1027 CE2 TYR A 69 4.938 -6.223 -5.590 1.00 0.00 C ATOM 1028 CZ TYR A 69 4.542 -7.294 -4.815 1.00 0.00 C ATOM 1029 OH TYR A 69 4.751 -8.578 -5.264 1.00 0.00 O ATOM 0 H TYR A 69 3.725 -1.093 -2.306 1.00 0.00 H new ATOM 0 HA TYR A 69 4.698 -3.580 -1.445 1.00 0.00 H new ATOM 0 HB2 TYR A 69 2.858 -3.190 -3.083 1.00 0.00 H new ATOM 0 HB3 TYR A 69 4.026 -2.594 -4.245 1.00 0.00 H new ATOM 0 HD1 TYR A 69 3.260 -5.632 -2.189 1.00 0.00 H new ATOM 0 HD2 TYR A 69 5.038 -4.100 -5.745 1.00 0.00 H new ATOM 0 HE1 TYR A 69 3.630 -7.924 -2.988 1.00 0.00 H new ATOM 0 HE2 TYR A 69 5.410 -6.391 -6.547 1.00 0.00 H new ATOM 0 HH TYR A 69 5.185 -8.551 -6.142 1.00 0.00 H new ATOM 1039 N GLN A 70 6.652 -1.984 -3.584 1.00 0.00 N ATOM 1040 CA GLN A 70 8.013 -1.923 -4.105 1.00 0.00 C ATOM 1041 C GLN A 70 9.031 -1.919 -2.969 1.00 0.00 C ATOM 1042 O GLN A 70 10.032 -2.633 -3.015 1.00 0.00 O ATOM 1043 CB GLN A 70 8.194 -0.676 -4.973 1.00 0.00 C ATOM 1044 CG GLN A 70 7.216 -0.595 -6.133 1.00 0.00 C ATOM 1045 CD GLN A 70 7.264 -1.821 -7.023 1.00 0.00 C ATOM 1046 OE1 GLN A 70 8.274 -2.523 -7.080 1.00 0.00 O ATOM 1047 NE2 GLN A 70 6.168 -2.086 -7.725 1.00 0.00 N ATOM 0 H GLN A 70 6.036 -1.246 -3.925 1.00 0.00 H new ATOM 0 HA GLN A 70 8.182 -2.810 -4.716 1.00 0.00 H new ATOM 0 HB2 GLN A 70 8.079 0.210 -4.349 1.00 0.00 H new ATOM 0 HB3 GLN A 70 9.211 -0.661 -5.364 1.00 0.00 H new ATOM 0 HG2 GLN A 70 6.205 -0.473 -5.743 1.00 0.00 H new ATOM 0 HG3 GLN A 70 7.437 0.291 -6.729 1.00 0.00 H new ATOM 0 HE21 GLN A 70 5.353 -1.477 -7.648 1.00 0.00 H new ATOM 0 HE22 GLN A 70 6.141 -2.898 -8.342 1.00 0.00 H new ATOM 1056 N LYS A 71 8.768 -1.108 -1.949 1.00 0.00 N ATOM 1057 CA LYS A 71 9.660 -1.010 -0.799 1.00 0.00 C ATOM 1058 C LYS A 71 9.948 -2.390 -0.215 1.00 0.00 C ATOM 1059 O LYS A 71 11.098 -2.728 0.068 1.00 0.00 O ATOM 1060 CB LYS A 71 9.045 -0.109 0.273 1.00 0.00 C ATOM 1061 CG LYS A 71 10.070 0.505 1.212 1.00 0.00 C ATOM 1062 CD LYS A 71 10.632 -0.526 2.175 1.00 0.00 C ATOM 1063 CE LYS A 71 11.363 0.134 3.335 1.00 0.00 C ATOM 1064 NZ LYS A 71 12.736 0.563 2.952 1.00 0.00 N ATOM 0 H LYS A 71 7.944 -0.509 -1.895 1.00 0.00 H new ATOM 0 HA LYS A 71 10.601 -0.574 -1.136 1.00 0.00 H new ATOM 0 HB2 LYS A 71 8.485 0.690 -0.213 1.00 0.00 H new ATOM 0 HB3 LYS A 71 8.331 -0.689 0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 71 10.882 0.942 0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 71 9.609 1.317 1.775 1.00 0.00 H new ATOM 0 HD2 LYS A 71 9.822 -1.146 2.560 1.00 0.00 H new ATOM 0 HD3 LYS A 71 11.315 -1.188 1.643 1.00 0.00 H new ATOM 0 HE2 LYS A 71 10.795 0.999 3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 71 11.420 -0.562 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 13.201 1.008 3.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 13.287 -0.266 2.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 12.681 1.247 2.170 1.00 0.00 H new ATOM 1078 N LEU A 72 8.897 -3.183 -0.039 1.00 0.00 N ATOM 1079 CA LEU A 72 9.037 -4.528 0.510 1.00 0.00 C ATOM 1080 C LEU A 72 9.912 -5.395 -0.390 1.00 0.00 C ATOM 1081 O LEU A 72 10.833 -6.065 0.080 1.00 0.00 O ATOM 1082 CB LEU A 72 7.663 -5.176 0.682 1.00 0.00 C ATOM 1083 CG LEU A 72 6.977 -4.948 2.030 1.00 0.00 C ATOM 1084 CD1 LEU A 72 5.587 -5.566 2.033 1.00 0.00 C ATOM 1085 CD2 LEU A 72 7.820 -5.521 3.160 1.00 0.00 C ATOM 0 H LEU A 72 7.939 -2.919 -0.268 1.00 0.00 H new ATOM 0 HA LEU A 72 9.518 -4.447 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 72 7.007 -4.803 -0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 72 7.768 -6.250 0.527 1.00 0.00 H new ATOM 0 HG LEU A 72 6.875 -3.874 2.188 1.00 0.00 H new ATOM 0 HD11 LEU A 72 5.114 -5.394 3.000 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.984 -5.109 1.248 1.00 0.00 H new ATOM 0 HD13 LEU A 72 5.665 -6.638 1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 72 7.317 -5.350 4.112 1.00 0.00 H new ATOM 0 HD22 LEU A 72 7.953 -6.592 3.007 1.00 0.00 H new ATOM 0 HD23 LEU A 72 8.794 -5.032 3.171 1.00 0.00 H new ATOM 1097 N LEU A 73 9.620 -5.376 -1.685 1.00 0.00 N ATOM 1098 CA LEU A 73 10.381 -6.159 -2.653 1.00 0.00 C ATOM 1099 C LEU A 73 11.870 -5.839 -2.562 1.00 0.00 C ATOM 1100 O LEU A 73 12.717 -6.693 -2.823 1.00 0.00 O ATOM 1101 CB LEU A 73 9.875 -5.887 -4.070 1.00 0.00 C ATOM 1102 CG LEU A 73 8.368 -6.036 -4.285 1.00 0.00 C ATOM 1103 CD1 LEU A 73 7.939 -5.332 -5.563 1.00 0.00 C ATOM 1104 CD2 LEU A 73 7.978 -7.506 -4.327 1.00 0.00 C ATOM 0 H LEU A 73 8.862 -4.827 -2.090 1.00 0.00 H new ATOM 0 HA LEU A 73 10.240 -7.215 -2.420 1.00 0.00 H new ATOM 0 HB2 LEU A 73 10.163 -4.873 -4.349 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.388 -6.564 -4.754 1.00 0.00 H new ATOM 0 HG LEU A 73 7.853 -5.568 -3.446 1.00 0.00 H new ATOM 0 HD11 LEU A 73 6.864 -5.449 -5.699 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.183 -4.272 -5.494 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.462 -5.770 -6.413 1.00 0.00 H new ATOM 0 HD21 LEU A 73 6.902 -7.593 -4.481 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.502 -7.998 -5.146 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.249 -7.982 -3.384 1.00 0.00 H new ATOM 1116 N LYS A 74 12.182 -4.602 -2.188 1.00 0.00 N ATOM 1117 CA LYS A 74 13.568 -4.169 -2.058 1.00 0.00 C ATOM 1118 C LYS A 74 14.127 -4.537 -0.688 1.00 0.00 C ATOM 1119 O LYS A 74 15.081 -5.308 -0.584 1.00 0.00 O ATOM 1120 CB LYS A 74 13.673 -2.657 -2.274 1.00 0.00 C ATOM 1121 CG LYS A 74 13.337 -2.220 -3.689 1.00 0.00 C ATOM 1122 CD LYS A 74 14.506 -2.442 -4.634 1.00 0.00 C ATOM 1123 CE LYS A 74 14.067 -2.378 -6.089 1.00 0.00 C ATOM 1124 NZ LYS A 74 15.221 -2.170 -7.008 1.00 0.00 N ATOM 0 H LYS A 74 11.493 -3.882 -1.970 1.00 0.00 H new ATOM 0 HA LYS A 74 14.156 -4.681 -2.820 1.00 0.00 H new ATOM 0 HB2 LYS A 74 13.003 -2.152 -1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 74 14.686 -2.334 -2.034 1.00 0.00 H new ATOM 0 HG2 LYS A 74 12.469 -2.775 -4.046 1.00 0.00 H new ATOM 0 HG3 LYS A 74 13.063 -1.165 -3.689 1.00 0.00 H new ATOM 0 HD2 LYS A 74 15.272 -1.688 -4.450 1.00 0.00 H new ATOM 0 HD3 LYS A 74 14.959 -3.413 -4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 74 13.553 -3.302 -6.354 1.00 0.00 H new ATOM 0 HE3 LYS A 74 13.350 -1.567 -6.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 14.880 -2.132 -7.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 15.696 -1.276 -6.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 15.893 -2.957 -6.905 1.00 0.00 H new