USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 468 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 180:sc= 0 USER MOD Set 1.2: A 25 MET CE :methyl -163:sc= -0.0547 (180deg=-0.194) USER MOD Single : A 8 SER OG : rot 178:sc= 0.482 USER MOD Single : A 12 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.128) USER MOD Single : A 14 LYS NZ :NH3+ 142:sc= 1.24 (180deg=0.872) USER MOD Single : A 19 THR OG1 : rot 111:sc= 1.1 USER MOD Single : A 23 MET CE :methyl 170:sc= 0 (180deg=-0.00179) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -118:sc=-0.00909 (180deg=-1.27) USER MOD Single : A 34 LYS NZ :NH3+ -166:sc= 1.22 (180deg=1.16) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0.0561 X(o=0.056,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -121:sc= -0.158 (180deg=-1.15) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.405 USER MOD Single : A 58 THR OG1 : rot 150:sc= 0 USER MOD Single : A 60 MET CE :methyl 164:sc= -1.46 (180deg=-2.52) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -14.313 -4.025 -1.370 1.00 0.00 N ATOM 60 CA GLY A 7 -13.723 -2.775 -1.808 1.00 0.00 C ATOM 61 C GLY A 7 -12.206 -2.957 -1.785 1.00 0.00 C ATOM 62 O GLY A 7 -11.730 -4.089 -1.685 1.00 0.00 O ATOM 0 HA2 GLY A 7 -14.064 -2.519 -2.811 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.022 -1.958 -1.152 1.00 0.00 H new ATOM 66 N SER A 8 -11.436 -1.870 -1.853 1.00 0.00 N ATOM 67 CA SER A 8 -9.980 -1.947 -1.863 1.00 0.00 C ATOM 68 C SER A 8 -9.329 -0.821 -1.060 1.00 0.00 C ATOM 69 O SER A 8 -10.015 0.064 -0.538 1.00 0.00 O ATOM 70 CB SER A 8 -9.548 -1.912 -3.325 1.00 0.00 C ATOM 71 OG SER A 8 -8.215 -2.312 -3.507 1.00 0.00 O ATOM 0 H SER A 8 -11.803 -0.920 -1.902 1.00 0.00 H new ATOM 0 HA SER A 8 -9.652 -2.867 -1.380 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.201 -2.562 -3.908 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.676 -0.901 -3.713 1.00 0.00 H new ATOM 0 HG SER A 8 -8.000 -2.309 -4.463 1.00 0.00 H new ATOM 77 N VAL A 9 -8.006 -0.903 -0.925 1.00 0.00 N ATOM 78 CA VAL A 9 -7.124 0.021 -0.226 1.00 0.00 C ATOM 79 C VAL A 9 -6.891 1.243 -1.119 1.00 0.00 C ATOM 80 O VAL A 9 -6.363 1.112 -2.226 1.00 0.00 O ATOM 81 CB VAL A 9 -5.794 -0.717 0.062 1.00 0.00 C ATOM 82 CG1 VAL A 9 -4.666 0.160 0.616 1.00 0.00 C ATOM 83 CG2 VAL A 9 -5.995 -1.876 1.050 1.00 0.00 C ATOM 0 H VAL A 9 -7.486 -1.679 -1.335 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.559 0.357 0.715 1.00 0.00 H new ATOM 0 HB VAL A 9 -5.489 -1.071 -0.923 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.779 -0.451 0.784 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.433 0.949 -0.100 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.982 0.607 1.559 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.041 -2.371 1.229 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.385 -1.488 1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.703 -2.592 0.632 1.00 0.00 H new ATOM 93 N VAL A 10 -7.270 2.431 -0.641 1.00 0.00 N ATOM 94 CA VAL A 10 -7.080 3.679 -1.372 1.00 0.00 C ATOM 95 C VAL A 10 -6.392 4.702 -0.468 1.00 0.00 C ATOM 96 O VAL A 10 -6.573 4.674 0.754 1.00 0.00 O ATOM 97 CB VAL A 10 -8.397 4.209 -1.984 1.00 0.00 C ATOM 98 CG1 VAL A 10 -9.162 3.118 -2.750 1.00 0.00 C ATOM 99 CG2 VAL A 10 -9.336 4.851 -0.955 1.00 0.00 C ATOM 0 H VAL A 10 -7.718 2.551 0.267 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.429 3.487 -2.225 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.081 4.986 -2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.080 3.538 -3.162 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.540 2.739 -3.561 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.409 2.302 -2.071 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.239 5.200 -1.455 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.602 4.115 -0.196 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.834 5.695 -0.481 1.00 0.00 H new ATOM 109 N ALA A 11 -5.571 5.577 -1.041 1.00 0.00 N ATOM 110 CA ALA A 11 -4.851 6.622 -0.323 1.00 0.00 C ATOM 111 C ALA A 11 -5.876 7.504 0.396 1.00 0.00 C ATOM 112 O ALA A 11 -6.707 8.139 -0.251 1.00 0.00 O ATOM 113 CB ALA A 11 -4.013 7.424 -1.315 1.00 0.00 C ATOM 0 H ALA A 11 -5.384 5.578 -2.044 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.174 6.198 0.419 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.472 8.207 -0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.302 6.762 -1.809 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.666 7.876 -2.061 1.00 0.00 H new ATOM 119 N LYS A 12 -5.857 7.518 1.731 1.00 0.00 N ATOM 120 CA LYS A 12 -6.801 8.301 2.534 1.00 0.00 C ATOM 121 C LYS A 12 -6.637 9.808 2.328 1.00 0.00 C ATOM 122 O LYS A 12 -7.591 10.557 2.524 1.00 0.00 O ATOM 123 CB LYS A 12 -6.626 7.924 4.014 1.00 0.00 C ATOM 124 CG LYS A 12 -7.795 8.423 4.858 1.00 0.00 C ATOM 125 CD LYS A 12 -7.650 8.116 6.349 1.00 0.00 C ATOM 126 CE LYS A 12 -8.980 8.297 7.092 1.00 0.00 C ATOM 127 NZ LYS A 12 -9.702 9.531 6.709 1.00 0.00 N ATOM 0 H LYS A 12 -5.187 6.987 2.287 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.812 8.060 2.206 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.544 6.841 4.108 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.696 8.348 4.391 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.894 9.500 4.726 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.716 7.971 4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.296 7.093 6.478 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.896 8.772 6.785 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.618 7.435 6.896 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.789 8.314 8.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.478 9.701 7.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.045 10.337 6.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.090 9.423 5.750 1.00 0.00 H new ATOM 141 N VAL A 13 -5.415 10.240 2.036 1.00 0.00 N ATOM 142 CA VAL A 13 -4.975 11.604 1.779 1.00 0.00 C ATOM 143 C VAL A 13 -3.835 11.490 0.765 1.00 0.00 C ATOM 144 O VAL A 13 -3.352 10.382 0.527 1.00 0.00 O ATOM 145 CB VAL A 13 -4.505 12.297 3.078 1.00 0.00 C ATOM 146 CG1 VAL A 13 -5.668 12.537 4.053 1.00 0.00 C ATOM 147 CG2 VAL A 13 -3.394 11.539 3.826 1.00 0.00 C ATOM 0 H VAL A 13 -4.638 9.583 1.967 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.789 12.217 1.393 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.094 13.248 2.739 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.294 13.026 4.952 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.415 13.173 3.578 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.121 11.583 4.321 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.120 12.090 4.726 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.753 10.548 4.103 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.521 11.442 3.180 1.00 0.00 H new ATOM 157 N LYS A 14 -3.383 12.594 0.167 1.00 0.00 N ATOM 158 CA LYS A 14 -2.289 12.561 -0.786 1.00 0.00 C ATOM 159 C LYS A 14 -1.039 12.089 -0.049 1.00 0.00 C ATOM 160 O LYS A 14 -0.703 12.639 1.007 1.00 0.00 O ATOM 161 CB LYS A 14 -2.121 13.956 -1.393 1.00 0.00 C ATOM 162 CG LYS A 14 -0.946 14.031 -2.371 1.00 0.00 C ATOM 163 CD LYS A 14 -0.991 15.360 -3.121 1.00 0.00 C ATOM 164 CE LYS A 14 0.174 15.460 -4.104 1.00 0.00 C ATOM 165 NZ LYS A 14 -0.151 16.365 -5.218 1.00 0.00 N ATOM 0 H LYS A 14 -3.766 13.525 0.332 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.482 11.871 -1.607 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.039 14.237 -1.910 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.971 14.681 -0.593 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.004 13.938 -1.831 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.993 13.201 -3.077 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.936 15.450 -3.657 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.948 16.186 -2.411 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.062 15.821 -3.585 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.412 14.470 -4.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.693 16.915 -5.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.465 15.807 -6.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.911 17.013 -4.928 1.00 0.00 H new ATOM 179 N ILE A 15 -0.339 11.106 -0.609 1.00 0.00 N ATOM 180 CA ILE A 15 0.868 10.538 -0.031 1.00 0.00 C ATOM 181 C ILE A 15 2.019 10.877 -0.981 1.00 0.00 C ATOM 182 O ILE A 15 2.154 10.233 -2.024 1.00 0.00 O ATOM 183 CB ILE A 15 0.727 9.020 0.232 1.00 0.00 C ATOM 184 CG1 ILE A 15 -0.616 8.711 0.929 1.00 0.00 C ATOM 185 CG2 ILE A 15 1.952 8.552 1.048 1.00 0.00 C ATOM 186 CD1 ILE A 15 -0.806 7.273 1.400 1.00 0.00 C ATOM 0 H ILE A 15 -0.603 10.676 -1.495 1.00 0.00 H new ATOM 0 HA ILE A 15 1.064 10.966 0.952 1.00 0.00 H new ATOM 0 HB ILE A 15 0.710 8.466 -0.706 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.717 9.371 1.790 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.425 8.958 0.242 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.872 7.483 1.244 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.863 8.750 0.483 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.987 9.093 1.994 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.782 7.171 1.874 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.746 6.599 0.545 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.026 7.019 2.118 1.00 0.00 H new ATOM 198 N PRO A 16 2.842 11.889 -0.682 1.00 0.00 N ATOM 199 CA PRO A 16 3.963 12.256 -1.529 1.00 0.00 C ATOM 200 C PRO A 16 5.041 11.172 -1.437 1.00 0.00 C ATOM 201 O PRO A 16 5.231 10.543 -0.392 1.00 0.00 O ATOM 202 CB PRO A 16 4.433 13.614 -1.005 1.00 0.00 C ATOM 203 CG PRO A 16 4.039 13.589 0.469 1.00 0.00 C ATOM 204 CD PRO A 16 2.787 12.728 0.498 1.00 0.00 C ATOM 0 HA PRO A 16 3.707 12.334 -2.586 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.508 13.741 -1.130 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.951 14.436 -1.534 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.830 13.164 1.087 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.843 14.592 0.847 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.752 12.123 1.404 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.890 13.347 0.494 1.00 0.00 H new ATOM 212 N GLU A 17 5.777 10.965 -2.521 1.00 0.00 N ATOM 213 CA GLU A 17 6.851 9.979 -2.621 1.00 0.00 C ATOM 214 C GLU A 17 7.883 10.089 -1.486 1.00 0.00 C ATOM 215 O GLU A 17 8.199 11.176 -0.993 1.00 0.00 O ATOM 216 CB GLU A 17 7.494 10.174 -3.990 1.00 0.00 C ATOM 217 CG GLU A 17 8.730 9.327 -4.288 1.00 0.00 C ATOM 218 CD GLU A 17 9.241 9.599 -5.707 1.00 0.00 C ATOM 219 OE1 GLU A 17 8.459 9.988 -6.601 1.00 0.00 O ATOM 220 OE2 GLU A 17 10.478 9.523 -5.899 1.00 0.00 O ATOM 0 H GLU A 17 5.641 11.494 -3.383 1.00 0.00 H new ATOM 0 HA GLU A 17 6.440 8.975 -2.516 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.744 9.964 -4.753 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.767 11.224 -4.093 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.514 9.551 -3.564 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.488 8.270 -4.179 1.00 0.00 H new ATOM 227 N GLY A 18 8.427 8.938 -1.080 1.00 0.00 N ATOM 228 CA GLY A 18 9.425 8.810 -0.028 1.00 0.00 C ATOM 229 C GLY A 18 8.834 8.859 1.385 1.00 0.00 C ATOM 230 O GLY A 18 9.577 8.721 2.355 1.00 0.00 O ATOM 0 H GLY A 18 8.172 8.041 -1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.959 7.869 -0.157 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.158 9.610 -0.134 1.00 0.00 H new ATOM 234 N THR A 19 7.528 9.065 1.531 1.00 0.00 N ATOM 235 CA THR A 19 6.865 9.125 2.831 1.00 0.00 C ATOM 236 C THR A 19 6.575 7.705 3.327 1.00 0.00 C ATOM 237 O THR A 19 6.375 6.791 2.519 1.00 0.00 O ATOM 238 CB THR A 19 5.557 9.917 2.666 1.00 0.00 C ATOM 239 OG1 THR A 19 5.834 11.158 2.062 1.00 0.00 O ATOM 240 CG2 THR A 19 4.843 10.249 3.968 1.00 0.00 C ATOM 0 H THR A 19 6.894 9.196 0.743 1.00 0.00 H new ATOM 0 HA THR A 19 7.503 9.618 3.564 1.00 0.00 H new ATOM 0 HB THR A 19 4.914 9.267 2.072 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.466 11.169 1.154 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.932 10.808 3.751 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.587 9.326 4.488 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.497 10.852 4.598 1.00 0.00 H new ATOM 248 N ILE A 20 6.526 7.509 4.646 1.00 0.00 N ATOM 249 CA ILE A 20 6.225 6.220 5.242 1.00 0.00 C ATOM 250 C ILE A 20 4.709 6.173 5.450 1.00 0.00 C ATOM 251 O ILE A 20 4.106 7.098 6.004 1.00 0.00 O ATOM 252 CB ILE A 20 7.022 6.027 6.546 1.00 0.00 C ATOM 253 CG1 ILE A 20 8.546 6.047 6.292 1.00 0.00 C ATOM 254 CG2 ILE A 20 6.615 4.721 7.242 1.00 0.00 C ATOM 255 CD1 ILE A 20 9.127 4.788 5.642 1.00 0.00 C ATOM 0 H ILE A 20 6.696 8.248 5.328 1.00 0.00 H new ATOM 0 HA ILE A 20 6.525 5.394 4.597 1.00 0.00 H new ATOM 0 HB ILE A 20 6.783 6.865 7.201 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.779 6.902 5.657 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.052 6.209 7.244 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.190 4.604 8.161 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.552 4.752 7.480 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.814 3.878 6.580 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.202 4.910 5.510 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.935 3.927 6.282 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.658 4.630 4.671 1.00 0.00 H new ATOM 267 N LEU A 21 4.083 5.103 4.966 1.00 0.00 N ATOM 268 CA LEU A 21 2.656 4.853 5.069 1.00 0.00 C ATOM 269 C LEU A 21 2.301 4.606 6.529 1.00 0.00 C ATOM 270 O LEU A 21 3.068 4.000 7.283 1.00 0.00 O ATOM 271 CB LEU A 21 2.274 3.604 4.255 1.00 0.00 C ATOM 272 CG LEU A 21 2.282 3.792 2.729 1.00 0.00 C ATOM 273 CD1 LEU A 21 1.977 2.471 2.028 1.00 0.00 C ATOM 274 CD2 LEU A 21 1.230 4.806 2.282 1.00 0.00 C ATOM 0 H LEU A 21 4.579 4.360 4.473 1.00 0.00 H new ATOM 0 HA LEU A 21 2.116 5.717 4.682 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.963 2.799 4.510 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.279 3.281 4.560 1.00 0.00 H new ATOM 0 HG LEU A 21 3.275 4.152 2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.986 2.621 0.948 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.732 1.733 2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.994 2.114 2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.265 4.913 1.198 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.241 4.459 2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.433 5.770 2.748 1.00 0.00 H new ATOM 286 N THR A 22 1.106 5.018 6.925 1.00 0.00 N ATOM 287 CA THR A 22 0.585 4.866 8.273 1.00 0.00 C ATOM 288 C THR A 22 -0.901 4.521 8.143 1.00 0.00 C ATOM 289 O THR A 22 -1.486 4.764 7.078 1.00 0.00 O ATOM 290 CB THR A 22 0.822 6.179 9.053 1.00 0.00 C ATOM 291 OG1 THR A 22 0.226 7.279 8.394 1.00 0.00 O ATOM 292 CG2 THR A 22 2.311 6.514 9.214 1.00 0.00 C ATOM 0 H THR A 22 0.452 5.482 6.295 1.00 0.00 H new ATOM 0 HA THR A 22 1.085 4.071 8.827 1.00 0.00 H new ATOM 0 HB THR A 22 0.374 6.013 10.033 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.389 8.097 8.909 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.416 7.446 9.769 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.808 5.710 9.757 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.768 6.624 8.230 1.00 0.00 H new ATOM 300 N MET A 23 -1.534 3.944 9.177 1.00 0.00 N ATOM 301 CA MET A 23 -2.966 3.646 9.086 1.00 0.00 C ATOM 302 C MET A 23 -3.705 4.985 8.963 1.00 0.00 C ATOM 303 O MET A 23 -4.764 5.058 8.346 1.00 0.00 O ATOM 304 CB MET A 23 -3.494 2.877 10.308 1.00 0.00 C ATOM 305 CG MET A 23 -3.432 1.357 10.170 1.00 0.00 C ATOM 306 SD MET A 23 -4.504 0.698 8.855 1.00 0.00 S ATOM 307 CE MET A 23 -4.496 -1.055 9.314 1.00 0.00 C ATOM 0 H MET A 23 -1.091 3.683 10.058 1.00 0.00 H new ATOM 0 HA MET A 23 -3.135 3.005 8.221 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.919 3.174 11.185 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.528 3.172 10.489 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.402 1.061 9.970 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.715 0.903 11.119 1.00 0.00 H new ATOM 0 HE1 MET A 23 -5.242 -1.589 8.726 1.00 0.00 H new ATOM 0 HE2 MET A 23 -3.510 -1.478 9.119 1.00 0.00 H new ATOM 0 HE3 MET A 23 -4.730 -1.155 10.374 1.00 0.00 H new ATOM 317 N ASP A 24 -3.125 6.071 9.487 1.00 0.00 N ATOM 318 CA ASP A 24 -3.715 7.402 9.417 1.00 0.00 C ATOM 319 C ASP A 24 -3.842 7.913 7.974 1.00 0.00 C ATOM 320 O ASP A 24 -4.589 8.857 7.730 1.00 0.00 O ATOM 321 CB ASP A 24 -2.889 8.391 10.248 1.00 0.00 C ATOM 322 CG ASP A 24 -3.589 9.746 10.377 1.00 0.00 C ATOM 323 OD1 ASP A 24 -4.729 9.788 10.890 1.00 0.00 O ATOM 324 OD2 ASP A 24 -2.980 10.791 10.048 1.00 0.00 O ATOM 0 H ASP A 24 -2.229 6.045 9.973 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.723 7.326 9.826 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.715 7.976 11.241 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.912 8.529 9.784 1.00 0.00 H new ATOM 329 N MET A 25 -3.143 7.297 7.010 1.00 0.00 N ATOM 330 CA MET A 25 -3.156 7.673 5.599 1.00 0.00 C ATOM 331 C MET A 25 -3.647 6.532 4.694 1.00 0.00 C ATOM 332 O MET A 25 -3.638 6.696 3.474 1.00 0.00 O ATOM 333 CB MET A 25 -1.760 8.163 5.172 1.00 0.00 C ATOM 334 CG MET A 25 -1.263 9.345 6.022 1.00 0.00 C ATOM 335 SD MET A 25 0.284 10.132 5.475 1.00 0.00 S ATOM 336 CE MET A 25 1.373 8.699 5.261 1.00 0.00 C ATOM 0 H MET A 25 -2.536 6.500 7.202 1.00 0.00 H new ATOM 0 HA MET A 25 -3.869 8.489 5.479 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.050 7.340 5.251 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.788 8.460 4.124 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.045 10.104 6.044 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.127 8.998 7.046 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.410 9.032 5.227 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.240 8.013 6.097 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.125 8.189 4.330 1.00 0.00 H new ATOM 346 N LEU A 26 -4.097 5.392 5.237 1.00 0.00 N ATOM 347 CA LEU A 26 -4.580 4.254 4.450 1.00 0.00 C ATOM 348 C LEU A 26 -5.988 3.894 4.904 1.00 0.00 C ATOM 349 O LEU A 26 -6.192 3.564 6.070 1.00 0.00 O ATOM 350 CB LEU A 26 -3.666 3.019 4.581 1.00 0.00 C ATOM 351 CG LEU A 26 -2.267 3.129 3.954 1.00 0.00 C ATOM 352 CD1 LEU A 26 -1.453 1.905 4.395 1.00 0.00 C ATOM 353 CD2 LEU A 26 -2.314 3.173 2.422 1.00 0.00 C ATOM 0 H LEU A 26 -4.135 5.235 6.244 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.577 4.551 3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.548 2.794 5.641 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.176 2.168 4.129 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.812 4.061 4.291 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.454 1.958 3.963 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.378 1.890 5.482 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.948 0.996 4.053 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.300 3.251 2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.780 2.262 2.046 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.895 4.037 2.100 1.00 0.00 H new ATOM 365 N THR A 27 -6.965 3.978 4.007 1.00 0.00 N ATOM 366 CA THR A 27 -8.360 3.661 4.264 1.00 0.00 C ATOM 367 C THR A 27 -8.831 2.595 3.268 1.00 0.00 C ATOM 368 O THR A 27 -8.094 2.231 2.342 1.00 0.00 O ATOM 369 CB THR A 27 -9.160 4.971 4.237 1.00 0.00 C ATOM 370 OG1 THR A 27 -10.370 4.817 4.936 1.00 0.00 O ATOM 371 CG2 THR A 27 -9.432 5.522 2.835 1.00 0.00 C ATOM 0 H THR A 27 -6.798 4.280 3.047 1.00 0.00 H new ATOM 0 HA THR A 27 -8.513 3.222 5.250 1.00 0.00 H new ATOM 0 HB THR A 27 -8.526 5.709 4.728 1.00 0.00 H new ATOM 0 HG1 THR A 27 -10.870 5.659 4.913 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.002 6.448 2.912 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.486 5.719 2.332 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.003 4.792 2.261 1.00 0.00 H new ATOM 379 N VAL A 28 -10.035 2.060 3.460 1.00 0.00 N ATOM 380 CA VAL A 28 -10.615 1.048 2.588 1.00 0.00 C ATOM 381 C VAL A 28 -11.911 1.637 2.022 1.00 0.00 C ATOM 382 O VAL A 28 -12.540 2.502 2.641 1.00 0.00 O ATOM 383 CB VAL A 28 -10.788 -0.300 3.334 1.00 0.00 C ATOM 384 CG1 VAL A 28 -11.178 -1.447 2.389 1.00 0.00 C ATOM 385 CG2 VAL A 28 -9.492 -0.727 4.048 1.00 0.00 C ATOM 0 H VAL A 28 -10.641 2.323 4.237 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.958 0.802 1.754 1.00 0.00 H new ATOM 0 HB VAL A 28 -11.586 -0.124 4.056 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -11.287 -2.369 2.961 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -12.123 -1.210 1.900 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.402 -1.577 1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.654 -1.676 4.559 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -8.693 -0.841 3.315 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -9.210 0.034 4.776 1.00 0.00 H new ATOM 395 N LYS A 29 -12.290 1.198 0.824 1.00 0.00 N ATOM 396 CA LYS A 29 -13.490 1.626 0.119 1.00 0.00 C ATOM 397 C LYS A 29 -14.500 0.490 0.085 1.00 0.00 C ATOM 398 O LYS A 29 -14.315 -0.547 0.725 1.00 0.00 O ATOM 399 CB LYS A 29 -13.103 2.185 -1.265 1.00 0.00 C ATOM 400 CG LYS A 29 -12.563 3.616 -1.173 1.00 0.00 C ATOM 401 CD LYS A 29 -13.666 4.637 -0.851 1.00 0.00 C ATOM 402 CE LYS A 29 -13.182 6.090 -0.890 1.00 0.00 C ATOM 403 NZ LYS A 29 -12.153 6.383 0.123 1.00 0.00 N ATOM 0 H LYS A 29 -11.749 0.510 0.301 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.985 2.443 0.644 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.350 1.541 -1.719 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.974 2.167 -1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.792 3.662 -0.403 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.088 3.884 -2.117 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.483 4.515 -1.563 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.071 4.423 0.138 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.781 6.307 -1.880 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.033 6.754 -0.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.508 7.109 0.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.931 5.516 0.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.293 6.731 -0.347 1.00 0.00 H new ATOM 417 N VAL A 30 -15.579 0.685 -0.665 1.00 0.00 N ATOM 418 CA VAL A 30 -16.675 -0.266 -0.817 1.00 0.00 C ATOM 419 C VAL A 30 -17.041 -0.475 -2.296 1.00 0.00 C ATOM 420 O VAL A 30 -18.119 -0.975 -2.614 1.00 0.00 O ATOM 421 CB VAL A 30 -17.857 0.224 0.044 1.00 0.00 C ATOM 422 CG1 VAL A 30 -17.433 0.370 1.514 1.00 0.00 C ATOM 423 CG2 VAL A 30 -18.433 1.573 -0.412 1.00 0.00 C ATOM 0 H VAL A 30 -15.720 1.540 -1.203 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.375 -1.252 -0.463 1.00 0.00 H new ATOM 0 HB VAL A 30 -18.630 -0.535 -0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -18.281 0.717 2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -17.097 -0.595 1.893 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -16.620 1.092 1.588 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -19.260 1.854 0.239 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -17.656 2.336 -0.362 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -18.792 1.487 -1.438 1.00 0.00 H new ATOM 433 N GLY A 31 -16.151 -0.080 -3.208 1.00 0.00 N ATOM 434 CA GLY A 31 -16.352 -0.188 -4.642 1.00 0.00 C ATOM 435 C GLY A 31 -16.115 -1.590 -5.177 1.00 0.00 C ATOM 436 O GLY A 31 -17.031 -2.417 -5.175 1.00 0.00 O ATOM 0 H GLY A 31 -15.252 0.332 -2.958 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -17.370 0.119 -4.884 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -15.681 0.505 -5.149 1.00 0.00 H new ATOM 440 N GLU A 32 -14.883 -1.853 -5.612 1.00 0.00 N ATOM 441 CA GLU A 32 -14.417 -3.118 -6.178 1.00 0.00 C ATOM 442 C GLU A 32 -13.071 -3.493 -5.528 1.00 0.00 C ATOM 443 O GLU A 32 -12.366 -2.591 -5.062 1.00 0.00 O ATOM 444 CB GLU A 32 -14.305 -2.975 -7.714 1.00 0.00 C ATOM 445 CG GLU A 32 -13.351 -1.851 -8.154 1.00 0.00 C ATOM 446 CD GLU A 32 -12.980 -1.873 -9.643 1.00 0.00 C ATOM 447 OE1 GLU A 32 -13.126 -2.925 -10.310 1.00 0.00 O ATOM 448 OE2 GLU A 32 -12.419 -0.855 -10.110 1.00 0.00 O ATOM 0 H GLU A 32 -14.144 -1.151 -5.577 1.00 0.00 H new ATOM 0 HA GLU A 32 -15.123 -3.922 -5.971 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -13.961 -3.920 -8.135 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -15.295 -2.784 -8.127 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.811 -0.890 -7.922 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.437 -1.917 -7.564 1.00 0.00 H new ATOM 455 N PRO A 33 -12.659 -4.776 -5.523 1.00 0.00 N ATOM 456 CA PRO A 33 -11.399 -5.226 -4.929 1.00 0.00 C ATOM 457 C PRO A 33 -10.150 -4.841 -5.734 1.00 0.00 C ATOM 458 O PRO A 33 -9.048 -5.169 -5.302 1.00 0.00 O ATOM 459 CB PRO A 33 -11.537 -6.743 -4.768 1.00 0.00 C ATOM 460 CG PRO A 33 -12.439 -7.121 -5.938 1.00 0.00 C ATOM 461 CD PRO A 33 -13.388 -5.927 -6.030 1.00 0.00 C ATOM 0 HA PRO A 33 -11.240 -4.726 -3.974 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.571 -7.246 -4.822 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -11.983 -7.010 -3.810 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.872 -7.259 -6.858 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.976 -8.051 -5.752 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -13.704 -5.762 -7.060 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -14.290 -6.103 -5.444 1.00 0.00 H new ATOM 469 N LYS A 34 -10.285 -4.185 -6.896 1.00 0.00 N ATOM 470 CA LYS A 34 -9.160 -3.747 -7.725 1.00 0.00 C ATOM 471 C LYS A 34 -8.222 -2.950 -6.827 1.00 0.00 C ATOM 472 O LYS A 34 -8.687 -2.015 -6.171 1.00 0.00 O ATOM 473 CB LYS A 34 -9.699 -2.857 -8.849 1.00 0.00 C ATOM 474 CG LYS A 34 -8.598 -2.202 -9.698 1.00 0.00 C ATOM 475 CD LYS A 34 -9.162 -1.035 -10.511 1.00 0.00 C ATOM 476 CE LYS A 34 -9.454 0.196 -9.634 1.00 0.00 C ATOM 477 NZ LYS A 34 -10.474 1.065 -10.252 1.00 0.00 N ATOM 0 H LYS A 34 -11.194 -3.942 -7.289 1.00 0.00 H new ATOM 0 HA LYS A 34 -8.631 -4.591 -8.167 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -10.340 -3.454 -9.498 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -10.324 -2.077 -8.415 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.796 -1.846 -9.051 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.161 -2.942 -10.369 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -8.453 -0.762 -11.293 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.079 -1.350 -11.009 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -9.796 -0.128 -8.651 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -8.535 0.762 -9.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -10.480 1.988 -9.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -10.252 1.199 -11.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.410 0.621 -10.161 1.00 0.00 H new ATOM 491 N GLY A 35 -6.939 -3.282 -6.796 1.00 0.00 N ATOM 492 CA GLY A 35 -5.940 -2.628 -5.974 1.00 0.00 C ATOM 493 C GLY A 35 -5.418 -3.592 -4.926 1.00 0.00 C ATOM 494 O GLY A 35 -5.684 -4.798 -4.982 1.00 0.00 O ATOM 0 H GLY A 35 -6.556 -4.039 -7.362 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.118 -2.276 -6.597 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.372 -1.752 -5.491 1.00 0.00 H new ATOM 498 N TYR A 36 -4.637 -3.062 -3.987 1.00 0.00 N ATOM 499 CA TYR A 36 -4.080 -3.875 -2.927 1.00 0.00 C ATOM 500 C TYR A 36 -5.237 -4.410 -2.063 1.00 0.00 C ATOM 501 O TYR A 36 -6.071 -3.617 -1.623 1.00 0.00 O ATOM 502 CB TYR A 36 -3.060 -3.075 -2.113 1.00 0.00 C ATOM 503 CG TYR A 36 -2.121 -4.007 -1.385 1.00 0.00 C ATOM 504 CD1 TYR A 36 -2.461 -4.507 -0.114 1.00 0.00 C ATOM 505 CD2 TYR A 36 -0.960 -4.456 -2.035 1.00 0.00 C ATOM 506 CE1 TYR A 36 -1.647 -5.475 0.492 1.00 0.00 C ATOM 507 CE2 TYR A 36 -0.152 -5.433 -1.433 1.00 0.00 C ATOM 508 CZ TYR A 36 -0.519 -5.980 -0.186 1.00 0.00 C ATOM 509 OH TYR A 36 0.209 -6.997 0.353 1.00 0.00 O ATOM 0 H TYR A 36 -4.381 -2.076 -3.945 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.538 -4.725 -3.343 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.492 -2.419 -2.773 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.577 -2.437 -1.397 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.344 -4.147 0.392 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.689 -4.050 -2.998 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.885 -5.835 1.482 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.750 -5.766 -1.924 1.00 0.00 H new ATOM 0 HH TYR A 36 0.951 -7.222 -0.247 1.00 0.00 H new ATOM 519 N PRO A 37 -5.317 -5.725 -1.802 1.00 0.00 N ATOM 520 CA PRO A 37 -6.395 -6.295 -1.006 1.00 0.00 C ATOM 521 C PRO A 37 -6.355 -5.779 0.440 1.00 0.00 C ATOM 522 O PRO A 37 -5.291 -5.800 1.064 1.00 0.00 O ATOM 523 CB PRO A 37 -6.199 -7.808 -1.079 1.00 0.00 C ATOM 524 CG PRO A 37 -4.717 -7.981 -1.405 1.00 0.00 C ATOM 525 CD PRO A 37 -4.400 -6.757 -2.253 1.00 0.00 C ATOM 0 HA PRO A 37 -7.375 -6.007 -1.386 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -6.458 -8.289 -0.135 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.830 -8.254 -1.847 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.108 -8.014 -0.502 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.530 -8.907 -1.949 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.364 -6.446 -2.121 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.537 -6.968 -3.314 1.00 0.00 H new ATOM 533 N PRO A 38 -7.500 -5.379 1.027 1.00 0.00 N ATOM 534 CA PRO A 38 -7.521 -4.868 2.387 1.00 0.00 C ATOM 535 C PRO A 38 -7.214 -5.930 3.441 1.00 0.00 C ATOM 536 O PRO A 38 -6.847 -5.561 4.552 1.00 0.00 O ATOM 537 CB PRO A 38 -8.896 -4.231 2.574 1.00 0.00 C ATOM 538 CG PRO A 38 -9.787 -4.972 1.582 1.00 0.00 C ATOM 539 CD PRO A 38 -8.830 -5.305 0.434 1.00 0.00 C ATOM 0 HA PRO A 38 -6.726 -4.137 2.530 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.254 -4.349 3.597 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.871 -3.161 2.366 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.217 -5.872 2.021 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.618 -4.352 1.246 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.100 -6.250 -0.037 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.869 -4.540 -0.341 1.00 0.00 H new ATOM 547 N GLU A 39 -7.306 -7.229 3.137 1.00 0.00 N ATOM 548 CA GLU A 39 -7.000 -8.257 4.128 1.00 0.00 C ATOM 549 C GLU A 39 -5.514 -8.187 4.527 1.00 0.00 C ATOM 550 O GLU A 39 -5.162 -8.535 5.652 1.00 0.00 O ATOM 551 CB GLU A 39 -7.409 -9.646 3.603 1.00 0.00 C ATOM 552 CG GLU A 39 -7.287 -10.770 4.650 1.00 0.00 C ATOM 553 CD GLU A 39 -8.113 -10.495 5.916 1.00 0.00 C ATOM 554 OE1 GLU A 39 -9.311 -10.846 5.927 1.00 0.00 O ATOM 555 OE2 GLU A 39 -7.595 -9.908 6.902 1.00 0.00 O ATOM 0 H GLU A 39 -7.586 -7.587 2.224 1.00 0.00 H new ATOM 0 HA GLU A 39 -7.582 -8.076 5.032 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.440 -9.601 3.251 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.788 -9.896 2.742 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.613 -11.711 4.206 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.239 -10.893 4.925 1.00 0.00 H new ATOM 562 N ASP A 40 -4.639 -7.671 3.657 1.00 0.00 N ATOM 563 CA ASP A 40 -3.203 -7.560 3.918 1.00 0.00 C ATOM 564 C ASP A 40 -2.767 -6.109 4.134 1.00 0.00 C ATOM 565 O ASP A 40 -1.562 -5.853 4.161 1.00 0.00 O ATOM 566 CB ASP A 40 -2.401 -8.263 2.809 1.00 0.00 C ATOM 567 CG ASP A 40 -2.380 -9.775 2.997 1.00 0.00 C ATOM 568 OD1 ASP A 40 -1.835 -10.270 4.005 1.00 0.00 O ATOM 569 OD2 ASP A 40 -2.889 -10.483 2.096 1.00 0.00 O ATOM 0 H ASP A 40 -4.913 -7.315 2.741 1.00 0.00 H new ATOM 0 HA ASP A 40 -2.987 -8.073 4.855 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.836 -8.023 1.839 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.379 -7.883 2.803 1.00 0.00 H new ATOM 574 N ILE A 41 -3.705 -5.164 4.321 1.00 0.00 N ATOM 575 CA ILE A 41 -3.427 -3.734 4.543 1.00 0.00 C ATOM 576 C ILE A 41 -2.358 -3.520 5.621 1.00 0.00 C ATOM 577 O ILE A 41 -1.525 -2.625 5.493 1.00 0.00 O ATOM 578 CB ILE A 41 -4.728 -2.964 4.879 1.00 0.00 C ATOM 579 CG1 ILE A 41 -4.473 -1.438 4.888 1.00 0.00 C ATOM 580 CG2 ILE A 41 -5.351 -3.419 6.214 1.00 0.00 C ATOM 581 CD1 ILE A 41 -5.747 -0.596 5.026 1.00 0.00 C ATOM 0 H ILE A 41 -4.702 -5.379 4.322 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.026 -3.331 3.613 1.00 0.00 H new ATOM 0 HB ILE A 41 -5.448 -3.197 4.094 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.799 -1.197 5.710 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.963 -1.159 3.966 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -6.261 -2.849 6.404 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -5.593 -4.481 6.160 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -4.641 -3.249 7.023 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.486 0.462 5.024 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -6.414 -0.806 4.190 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -6.248 -0.845 5.962 1.00 0.00 H new ATOM 593 N PHE A 42 -2.357 -4.375 6.644 1.00 0.00 N ATOM 594 CA PHE A 42 -1.437 -4.363 7.770 1.00 0.00 C ATOM 595 C PHE A 42 0.028 -4.326 7.319 1.00 0.00 C ATOM 596 O PHE A 42 0.883 -3.790 8.019 1.00 0.00 O ATOM 597 CB PHE A 42 -1.684 -5.646 8.577 1.00 0.00 C ATOM 598 CG PHE A 42 -3.116 -5.906 9.017 1.00 0.00 C ATOM 599 CD1 PHE A 42 -3.781 -4.990 9.858 1.00 0.00 C ATOM 600 CD2 PHE A 42 -3.771 -7.094 8.627 1.00 0.00 C ATOM 601 CE1 PHE A 42 -5.074 -5.275 10.329 1.00 0.00 C ATOM 602 CE2 PHE A 42 -5.063 -7.374 9.107 1.00 0.00 C ATOM 603 CZ PHE A 42 -5.714 -6.473 9.967 1.00 0.00 C ATOM 0 H PHE A 42 -3.036 -5.133 6.708 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.614 -3.466 8.364 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.352 -6.494 7.979 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.054 -5.616 9.466 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.296 -4.068 10.141 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.280 -7.788 7.960 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.579 -4.570 10.973 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.558 -8.288 8.813 1.00 0.00 H new ATOM 0 HZ PHE A 42 -6.699 -6.700 10.347 1.00 0.00 H new ATOM 613 N ASN A 43 0.339 -4.903 6.155 1.00 0.00 N ATOM 614 CA ASN A 43 1.687 -4.960 5.599 1.00 0.00 C ATOM 615 C ASN A 43 2.087 -3.686 4.874 1.00 0.00 C ATOM 616 O ASN A 43 3.273 -3.479 4.642 1.00 0.00 O ATOM 617 CB ASN A 43 1.806 -6.112 4.602 1.00 0.00 C ATOM 618 CG ASN A 43 1.547 -7.439 5.283 1.00 0.00 C ATOM 619 OD1 ASN A 43 2.386 -7.935 6.032 1.00 0.00 O ATOM 620 ND2 ASN A 43 0.364 -7.987 5.098 1.00 0.00 N ATOM 0 H ASN A 43 -0.358 -5.353 5.562 1.00 0.00 H new ATOM 0 HA ASN A 43 2.351 -5.101 6.452 1.00 0.00 H new ATOM 0 HB2 ASN A 43 1.094 -5.970 3.789 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.801 -6.114 4.158 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.120 -8.850 5.584 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.309 -7.548 4.469 1.00 0.00 H new ATOM 627 N LEU A 44 1.125 -2.873 4.435 1.00 0.00 N ATOM 628 CA LEU A 44 1.402 -1.619 3.744 1.00 0.00 C ATOM 629 C LEU A 44 1.798 -0.567 4.769 1.00 0.00 C ATOM 630 O LEU A 44 2.609 0.311 4.484 1.00 0.00 O ATOM 631 CB LEU A 44 0.159 -1.121 2.998 1.00 0.00 C ATOM 632 CG LEU A 44 -0.309 -2.012 1.840 1.00 0.00 C ATOM 633 CD1 LEU A 44 -1.620 -1.422 1.334 1.00 0.00 C ATOM 634 CD2 LEU A 44 0.702 -2.051 0.691 1.00 0.00 C ATOM 0 H LEU A 44 0.131 -3.069 4.550 1.00 0.00 H new ATOM 0 HA LEU A 44 2.205 -1.789 3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.658 -1.022 3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.364 -0.124 2.608 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.423 -3.036 2.196 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.994 -2.024 0.506 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.353 -1.419 2.141 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.452 -0.401 0.993 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.325 -2.695 -0.104 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.850 -1.043 0.302 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.652 -2.443 1.055 1.00 0.00 H new ATOM 646 N VAL A 45 1.181 -0.623 5.947 1.00 0.00 N ATOM 647 CA VAL A 45 1.434 0.295 7.042 1.00 0.00 C ATOM 648 C VAL A 45 2.912 0.129 7.411 1.00 0.00 C ATOM 649 O VAL A 45 3.378 -0.985 7.640 1.00 0.00 O ATOM 650 CB VAL A 45 0.465 -0.002 8.205 1.00 0.00 C ATOM 651 CG1 VAL A 45 0.652 0.995 9.353 1.00 0.00 C ATOM 652 CG2 VAL A 45 -1.011 0.066 7.777 1.00 0.00 C ATOM 0 H VAL A 45 0.476 -1.326 6.166 1.00 0.00 H new ATOM 0 HA VAL A 45 1.253 1.336 6.774 1.00 0.00 H new ATOM 0 HB VAL A 45 0.704 -1.015 8.528 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.045 0.759 10.157 1.00 0.00 H new ATOM 0 HG12 VAL A 45 1.673 0.931 9.728 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.461 2.006 8.992 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -1.649 -0.151 8.634 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.235 1.064 7.401 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.196 -0.667 6.992 1.00 0.00 H new ATOM 662 N GLY A 46 3.666 1.226 7.418 1.00 0.00 N ATOM 663 CA GLY A 46 5.082 1.237 7.739 1.00 0.00 C ATOM 664 C GLY A 46 5.984 1.170 6.506 1.00 0.00 C ATOM 665 O GLY A 46 7.193 1.362 6.665 1.00 0.00 O ATOM 0 H GLY A 46 3.296 2.150 7.195 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.313 2.142 8.300 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.306 0.392 8.390 1.00 0.00 H new ATOM 669 N LYS A 47 5.477 0.880 5.299 1.00 0.00 N ATOM 670 CA LYS A 47 6.317 0.832 4.093 1.00 0.00 C ATOM 671 C LYS A 47 6.491 2.236 3.538 1.00 0.00 C ATOM 672 O LYS A 47 5.746 3.139 3.913 1.00 0.00 O ATOM 673 CB LYS A 47 5.700 -0.066 3.012 1.00 0.00 C ATOM 674 CG LYS A 47 5.729 -1.531 3.456 1.00 0.00 C ATOM 675 CD LYS A 47 5.681 -2.499 2.271 1.00 0.00 C ATOM 676 CE LYS A 47 4.309 -2.760 1.662 1.00 0.00 C ATOM 677 NZ LYS A 47 4.396 -3.740 0.553 1.00 0.00 N ATOM 0 H LYS A 47 4.492 0.676 5.132 1.00 0.00 H new ATOM 0 HA LYS A 47 7.284 0.414 4.374 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.673 0.242 2.817 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.249 0.049 2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.634 -1.715 4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.883 -1.725 4.115 1.00 0.00 H new ATOM 0 HD2 LYS A 47 6.334 -2.113 1.488 1.00 0.00 H new ATOM 0 HD3 LYS A 47 6.099 -3.453 2.593 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.632 -3.134 2.430 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.887 -1.825 1.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.448 -3.900 0.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.024 -3.370 -0.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.777 -4.638 0.913 1.00 0.00 H new ATOM 691 N LYS A 48 7.464 2.439 2.652 1.00 0.00 N ATOM 692 CA LYS A 48 7.714 3.742 2.046 1.00 0.00 C ATOM 693 C LYS A 48 7.151 3.740 0.640 1.00 0.00 C ATOM 694 O LYS A 48 7.190 2.699 -0.018 1.00 0.00 O ATOM 695 CB LYS A 48 9.218 4.006 2.002 1.00 0.00 C ATOM 696 CG LYS A 48 9.521 5.502 1.892 1.00 0.00 C ATOM 697 CD LYS A 48 11.000 5.787 1.627 1.00 0.00 C ATOM 698 CE LYS A 48 11.956 5.192 2.665 1.00 0.00 C ATOM 699 NZ LYS A 48 12.314 3.786 2.393 1.00 0.00 N ATOM 0 H LYS A 48 8.099 1.706 2.336 1.00 0.00 H new ATOM 0 HA LYS A 48 7.235 4.525 2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 48 9.686 3.604 2.901 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.656 3.481 1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.923 5.931 1.088 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.219 5.998 2.814 1.00 0.00 H new ATOM 0 HD2 LYS A 48 11.262 5.396 0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 48 11.149 6.866 1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 48 12.866 5.792 2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.497 5.258 3.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.032 3.194 3.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 11.821 3.462 1.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 13.341 3.711 2.251 1.00 0.00 H new ATOM 713 N VAL A 49 6.636 4.875 0.181 1.00 0.00 N ATOM 714 CA VAL A 49 6.089 4.970 -1.162 1.00 0.00 C ATOM 715 C VAL A 49 7.193 5.274 -2.164 1.00 0.00 C ATOM 716 O VAL A 49 8.106 6.059 -1.881 1.00 0.00 O ATOM 717 CB VAL A 49 4.947 5.991 -1.228 1.00 0.00 C ATOM 718 CG1 VAL A 49 3.732 5.325 -0.575 1.00 0.00 C ATOM 719 CG2 VAL A 49 5.232 7.323 -0.529 1.00 0.00 C ATOM 0 H VAL A 49 6.587 5.739 0.720 1.00 0.00 H new ATOM 0 HA VAL A 49 5.658 4.005 -1.430 1.00 0.00 H new ATOM 0 HB VAL A 49 4.791 6.252 -2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.886 6.012 -0.595 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.476 4.418 -1.123 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.968 5.071 0.458 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.367 7.979 -0.629 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.431 7.144 0.528 1.00 0.00 H new ATOM 0 HG23 VAL A 49 6.101 7.796 -0.987 1.00 0.00 H new ATOM 729 N LEU A 50 7.107 4.632 -3.328 1.00 0.00 N ATOM 730 CA LEU A 50 8.057 4.786 -4.418 1.00 0.00 C ATOM 731 C LEU A 50 7.686 5.955 -5.322 1.00 0.00 C ATOM 732 O LEU A 50 8.559 6.408 -6.057 1.00 0.00 O ATOM 733 CB LEU A 50 8.094 3.492 -5.256 1.00 0.00 C ATOM 734 CG LEU A 50 8.992 2.403 -4.647 1.00 0.00 C ATOM 735 CD1 LEU A 50 8.642 1.024 -5.209 1.00 0.00 C ATOM 736 CD2 LEU A 50 10.475 2.678 -4.926 1.00 0.00 C ATOM 0 H LEU A 50 6.355 3.976 -3.540 1.00 0.00 H new ATOM 0 HA LEU A 50 9.037 4.986 -3.984 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.081 3.103 -5.358 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.448 3.727 -6.260 1.00 0.00 H new ATOM 0 HG LEU A 50 8.817 2.419 -3.571 1.00 0.00 H new ATOM 0 HD11 LEU A 50 9.292 0.273 -4.761 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.603 0.789 -4.977 1.00 0.00 H new ATOM 0 HD13 LEU A 50 8.781 1.026 -6.290 1.00 0.00 H new ATOM 0 HD21 LEU A 50 11.081 1.889 -4.481 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.644 2.703 -6.003 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.755 3.638 -4.493 1.00 0.00 H new ATOM 748 N VAL A 51 6.442 6.439 -5.276 1.00 0.00 N ATOM 749 CA VAL A 51 5.965 7.541 -6.105 1.00 0.00 C ATOM 750 C VAL A 51 4.876 8.297 -5.350 1.00 0.00 C ATOM 751 O VAL A 51 4.366 7.803 -4.340 1.00 0.00 O ATOM 752 CB VAL A 51 5.392 7.012 -7.441 1.00 0.00 C ATOM 753 CG1 VAL A 51 6.457 6.418 -8.371 1.00 0.00 C ATOM 754 CG2 VAL A 51 4.271 5.983 -7.216 1.00 0.00 C ATOM 0 H VAL A 51 5.728 6.067 -4.649 1.00 0.00 H new ATOM 0 HA VAL A 51 6.801 8.205 -6.325 1.00 0.00 H new ATOM 0 HB VAL A 51 4.979 7.890 -7.937 1.00 0.00 H new ATOM 0 HG11 VAL A 51 5.984 6.067 -9.288 1.00 0.00 H new ATOM 0 HG12 VAL A 51 7.196 7.182 -8.613 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.949 5.582 -7.874 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.896 5.637 -8.179 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.663 5.136 -6.653 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.459 6.446 -6.656 1.00 0.00 H new ATOM 764 N THR A 52 4.526 9.498 -5.803 1.00 0.00 N ATOM 765 CA THR A 52 3.476 10.274 -5.179 1.00 0.00 C ATOM 766 C THR A 52 2.164 9.608 -5.603 1.00 0.00 C ATOM 767 O THR A 52 2.017 9.136 -6.734 1.00 0.00 O ATOM 768 CB THR A 52 3.582 11.748 -5.616 1.00 0.00 C ATOM 769 OG1 THR A 52 4.737 12.306 -5.015 1.00 0.00 O ATOM 770 CG2 THR A 52 2.374 12.603 -5.210 1.00 0.00 C ATOM 0 H THR A 52 4.962 9.951 -6.606 1.00 0.00 H new ATOM 0 HA THR A 52 3.544 10.290 -4.091 1.00 0.00 H new ATOM 0 HB THR A 52 3.627 11.754 -6.705 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.824 13.245 -5.282 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.522 13.627 -5.552 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.471 12.195 -5.664 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.270 12.594 -4.125 1.00 0.00 H new ATOM 778 N VAL A 53 1.214 9.585 -4.684 1.00 0.00 N ATOM 779 CA VAL A 53 -0.113 9.022 -4.849 1.00 0.00 C ATOM 780 C VAL A 53 -1.100 10.092 -4.402 1.00 0.00 C ATOM 781 O VAL A 53 -0.980 10.625 -3.296 1.00 0.00 O ATOM 782 CB VAL A 53 -0.251 7.703 -4.067 1.00 0.00 C ATOM 783 CG1 VAL A 53 -1.679 7.207 -4.097 1.00 0.00 C ATOM 784 CG2 VAL A 53 0.609 6.567 -4.643 1.00 0.00 C ATOM 0 H VAL A 53 1.356 9.980 -3.754 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.314 8.757 -5.887 1.00 0.00 H new ATOM 0 HB VAL A 53 0.080 7.939 -3.056 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -1.752 6.274 -3.538 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.333 7.953 -3.645 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.983 7.036 -5.130 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.467 5.665 -4.047 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.312 6.372 -5.673 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.659 6.857 -4.617 1.00 0.00 H new ATOM 794 N GLU A 54 -2.020 10.469 -5.285 1.00 0.00 N ATOM 795 CA GLU A 54 -3.042 11.459 -4.985 1.00 0.00 C ATOM 796 C GLU A 54 -4.064 10.841 -4.039 1.00 0.00 C ATOM 797 O GLU A 54 -4.190 9.624 -3.901 1.00 0.00 O ATOM 798 CB GLU A 54 -3.761 11.881 -6.277 1.00 0.00 C ATOM 799 CG GLU A 54 -2.903 12.763 -7.195 1.00 0.00 C ATOM 800 CD GLU A 54 -2.519 14.120 -6.597 1.00 0.00 C ATOM 801 OE1 GLU A 54 -3.326 14.679 -5.824 1.00 0.00 O ATOM 802 OE2 GLU A 54 -1.399 14.622 -6.890 1.00 0.00 O ATOM 0 H GLU A 54 -2.075 10.093 -6.232 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.574 12.331 -4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.063 10.988 -6.823 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.672 12.419 -6.017 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.992 12.222 -7.449 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.445 12.931 -8.126 1.00 0.00 H new ATOM 809 N GLU A 55 -4.811 11.713 -3.380 1.00 0.00 N ATOM 810 CA GLU A 55 -5.847 11.303 -2.444 1.00 0.00 C ATOM 811 C GLU A 55 -6.942 10.583 -3.232 1.00 0.00 C ATOM 812 O GLU A 55 -7.375 11.087 -4.279 1.00 0.00 O ATOM 813 CB GLU A 55 -6.410 12.532 -1.720 1.00 0.00 C ATOM 814 CG GLU A 55 -7.598 12.218 -0.796 1.00 0.00 C ATOM 815 CD GLU A 55 -8.135 13.460 -0.071 1.00 0.00 C ATOM 816 OE1 GLU A 55 -7.822 14.600 -0.482 1.00 0.00 O ATOM 817 OE2 GLU A 55 -8.927 13.297 0.886 1.00 0.00 O ATOM 0 H GLU A 55 -4.717 12.724 -3.479 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.439 10.630 -1.690 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -5.616 12.991 -1.132 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.723 13.267 -2.461 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.400 11.771 -1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.292 11.477 -0.058 1.00 0.00 H new ATOM 824 N ASP A 56 -7.386 9.440 -2.701 1.00 0.00 N ATOM 825 CA ASP A 56 -8.428 8.534 -3.202 1.00 0.00 C ATOM 826 C ASP A 56 -7.933 7.546 -4.272 1.00 0.00 C ATOM 827 O ASP A 56 -8.724 6.747 -4.782 1.00 0.00 O ATOM 828 CB ASP A 56 -9.661 9.330 -3.657 1.00 0.00 C ATOM 829 CG ASP A 56 -10.971 8.592 -3.446 1.00 0.00 C ATOM 830 OD1 ASP A 56 -11.281 8.248 -2.287 1.00 0.00 O ATOM 831 OD2 ASP A 56 -11.762 8.465 -4.419 1.00 0.00 O ATOM 0 H ASP A 56 -6.989 9.092 -1.828 1.00 0.00 H new ATOM 0 HA ASP A 56 -8.722 7.901 -2.365 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.694 10.275 -3.114 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.557 9.573 -4.714 1.00 0.00 H new ATOM 836 N ASP A 57 -6.638 7.583 -4.619 1.00 0.00 N ATOM 837 CA ASP A 57 -6.067 6.671 -5.609 1.00 0.00 C ATOM 838 C ASP A 57 -5.968 5.253 -5.042 1.00 0.00 C ATOM 839 O ASP A 57 -5.902 5.064 -3.828 1.00 0.00 O ATOM 840 CB ASP A 57 -4.642 7.075 -5.984 1.00 0.00 C ATOM 841 CG ASP A 57 -4.067 6.216 -7.105 1.00 0.00 C ATOM 842 OD1 ASP A 57 -4.806 5.798 -8.037 1.00 0.00 O ATOM 843 OD2 ASP A 57 -2.901 5.809 -7.017 1.00 0.00 O ATOM 0 H ASP A 57 -5.966 8.241 -4.223 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.724 6.713 -6.478 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.633 8.121 -6.291 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.002 6.996 -5.105 1.00 0.00 H new ATOM 848 N THR A 58 -5.926 4.257 -5.922 1.00 0.00 N ATOM 849 CA THR A 58 -5.816 2.848 -5.607 1.00 0.00 C ATOM 850 C THR A 58 -4.349 2.494 -5.311 1.00 0.00 C ATOM 851 O THR A 58 -3.489 2.641 -6.184 1.00 0.00 O ATOM 852 CB THR A 58 -6.339 2.014 -6.793 1.00 0.00 C ATOM 853 OG1 THR A 58 -7.504 2.563 -7.379 1.00 0.00 O ATOM 854 CG2 THR A 58 -6.676 0.612 -6.309 1.00 0.00 C ATOM 0 H THR A 58 -5.971 4.427 -6.927 1.00 0.00 H new ATOM 0 HA THR A 58 -6.415 2.624 -4.724 1.00 0.00 H new ATOM 0 HB THR A 58 -5.551 2.006 -7.546 1.00 0.00 H new ATOM 0 HG1 THR A 58 -7.528 2.338 -8.333 1.00 0.00 H new ATOM 0 HG21 THR A 58 -7.047 0.018 -7.144 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.781 0.144 -5.899 1.00 0.00 H new ATOM 0 HG23 THR A 58 -7.442 0.668 -5.536 1.00 0.00 H new ATOM 862 N ILE A 59 -4.042 2.057 -4.085 1.00 0.00 N ATOM 863 CA ILE A 59 -2.677 1.678 -3.713 1.00 0.00 C ATOM 864 C ILE A 59 -2.382 0.325 -4.380 1.00 0.00 C ATOM 865 O ILE A 59 -3.270 -0.529 -4.493 1.00 0.00 O ATOM 866 CB ILE A 59 -2.530 1.630 -2.170 1.00 0.00 C ATOM 867 CG1 ILE A 59 -2.731 3.026 -1.521 1.00 0.00 C ATOM 868 CG2 ILE A 59 -1.194 1.018 -1.693 1.00 0.00 C ATOM 869 CD1 ILE A 59 -1.564 4.007 -1.674 1.00 0.00 C ATOM 0 H ILE A 59 -4.723 1.957 -3.332 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.950 2.413 -4.059 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.327 0.966 -1.836 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.623 3.481 -1.952 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.927 2.887 -0.458 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -1.162 1.018 -0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.111 -0.005 -2.059 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.364 1.610 -2.080 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.813 4.948 -1.184 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.670 3.584 -1.215 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.377 4.188 -2.733 1.00 0.00 H new ATOM 881 N MET A 60 -1.140 0.128 -4.831 1.00 0.00 N ATOM 882 CA MET A 60 -0.654 -1.087 -5.476 1.00 0.00 C ATOM 883 C MET A 60 0.704 -1.411 -4.872 1.00 0.00 C ATOM 884 O MET A 60 1.410 -0.512 -4.417 1.00 0.00 O ATOM 885 CB MET A 60 -0.558 -0.921 -7.008 1.00 0.00 C ATOM 886 CG MET A 60 -1.926 -0.947 -7.696 1.00 0.00 C ATOM 887 SD MET A 60 -2.511 -2.561 -8.289 1.00 0.00 S ATOM 888 CE MET A 60 -2.501 -3.603 -6.813 1.00 0.00 C ATOM 0 H MET A 60 -0.418 0.844 -4.751 1.00 0.00 H new ATOM 0 HA MET A 60 -1.353 -1.905 -5.304 1.00 0.00 H new ATOM 0 HB2 MET A 60 -0.060 0.021 -7.236 1.00 0.00 H new ATOM 0 HB3 MET A 60 0.064 -1.717 -7.417 1.00 0.00 H new ATOM 0 HG2 MET A 60 -2.665 -0.553 -6.999 1.00 0.00 H new ATOM 0 HG3 MET A 60 -1.893 -0.264 -8.545 1.00 0.00 H new ATOM 0 HE1 MET A 60 -3.095 -4.498 -6.996 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.476 -3.890 -6.577 1.00 0.00 H new ATOM 0 HE3 MET A 60 -2.925 -3.051 -5.975 1.00 0.00 H new ATOM 898 N GLU A 61 1.084 -2.690 -4.888 1.00 0.00 N ATOM 899 CA GLU A 61 2.354 -3.155 -4.329 1.00 0.00 C ATOM 900 C GLU A 61 3.566 -2.520 -5.012 1.00 0.00 C ATOM 901 O GLU A 61 4.598 -2.304 -4.384 1.00 0.00 O ATOM 902 CB GLU A 61 2.403 -4.692 -4.375 1.00 0.00 C ATOM 903 CG GLU A 61 2.375 -5.347 -5.770 1.00 0.00 C ATOM 904 CD GLU A 61 3.632 -5.141 -6.623 1.00 0.00 C ATOM 905 OE1 GLU A 61 4.766 -5.300 -6.103 1.00 0.00 O ATOM 906 OE2 GLU A 61 3.479 -4.844 -7.826 1.00 0.00 O ATOM 0 H GLU A 61 0.516 -3.436 -5.291 1.00 0.00 H new ATOM 0 HA GLU A 61 2.407 -2.833 -3.289 1.00 0.00 H new ATOM 0 HB2 GLU A 61 3.309 -5.018 -3.865 1.00 0.00 H new ATOM 0 HB3 GLU A 61 1.559 -5.076 -3.802 1.00 0.00 H new ATOM 0 HG2 GLU A 61 2.213 -6.418 -5.646 1.00 0.00 H new ATOM 0 HG3 GLU A 61 1.518 -4.956 -6.318 1.00 0.00 H new ATOM 913 N GLU A 62 3.428 -2.168 -6.287 1.00 0.00 N ATOM 914 CA GLU A 62 4.504 -1.573 -7.057 1.00 0.00 C ATOM 915 C GLU A 62 4.845 -0.170 -6.543 1.00 0.00 C ATOM 916 O GLU A 62 5.953 0.322 -6.760 1.00 0.00 O ATOM 917 CB GLU A 62 4.059 -1.570 -8.527 1.00 0.00 C ATOM 918 CG GLU A 62 4.844 -0.649 -9.463 1.00 0.00 C ATOM 919 CD GLU A 62 6.363 -0.877 -9.491 1.00 0.00 C ATOM 920 OE1 GLU A 62 6.881 -1.849 -8.899 1.00 0.00 O ATOM 921 OE2 GLU A 62 7.086 -0.037 -10.081 1.00 0.00 O ATOM 0 H GLU A 62 2.562 -2.290 -6.812 1.00 0.00 H new ATOM 0 HA GLU A 62 5.423 -2.149 -6.954 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.129 -2.588 -8.909 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.008 -1.286 -8.567 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.457 -0.771 -10.474 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.654 0.384 -9.172 1.00 0.00 H new ATOM 928 N LEU A 63 3.904 0.482 -5.861 1.00 0.00 N ATOM 929 CA LEU A 63 4.050 1.826 -5.324 1.00 0.00 C ATOM 930 C LEU A 63 4.691 1.829 -3.934 1.00 0.00 C ATOM 931 O LEU A 63 4.772 2.908 -3.345 1.00 0.00 O ATOM 932 CB LEU A 63 2.672 2.518 -5.252 1.00 0.00 C ATOM 933 CG LEU A 63 1.752 2.345 -6.475 1.00 0.00 C ATOM 934 CD1 LEU A 63 0.407 3.027 -6.214 1.00 0.00 C ATOM 935 CD2 LEU A 63 2.344 2.867 -7.785 1.00 0.00 C ATOM 0 H LEU A 63 2.991 0.072 -5.663 1.00 0.00 H new ATOM 0 HA LEU A 63 4.711 2.371 -5.998 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.147 2.142 -4.374 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.833 3.584 -5.095 1.00 0.00 H new ATOM 0 HG LEU A 63 1.626 1.270 -6.604 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.239 2.901 -7.083 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.066 2.577 -5.341 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.567 4.090 -6.032 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.633 2.707 -8.595 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.553 3.933 -7.691 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.269 2.334 -8.004 1.00 0.00 H new ATOM 947 N VAL A 64 5.120 0.684 -3.388 1.00 0.00 N ATOM 948 CA VAL A 64 5.720 0.592 -2.057 1.00 0.00 C ATOM 949 C VAL A 64 7.024 -0.210 -2.062 1.00 0.00 C ATOM 950 O VAL A 64 7.034 -1.393 -2.410 1.00 0.00 O ATOM 951 CB VAL A 64 4.698 0.056 -1.028 1.00 0.00 C ATOM 952 CG1 VAL A 64 3.793 1.177 -0.520 1.00 0.00 C ATOM 953 CG2 VAL A 64 3.778 -1.066 -1.534 1.00 0.00 C ATOM 0 H VAL A 64 5.058 -0.214 -3.867 1.00 0.00 H new ATOM 0 HA VAL A 64 5.994 1.601 -1.748 1.00 0.00 H new ATOM 0 HB VAL A 64 5.328 -0.360 -0.241 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.084 0.773 0.202 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.400 1.946 -0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.249 1.613 -1.358 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.101 -1.369 -0.736 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.199 -0.706 -2.384 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.381 -1.920 -1.842 1.00 0.00 H new ATOM 963 N ASP A 65 8.122 0.464 -1.708 1.00 0.00 N ATOM 964 CA ASP A 65 9.471 -0.090 -1.624 1.00 0.00 C ATOM 965 C ASP A 65 9.543 -0.986 -0.396 1.00 0.00 C ATOM 966 O ASP A 65 9.337 -0.502 0.725 1.00 0.00 O ATOM 967 CB ASP A 65 10.495 1.032 -1.442 1.00 0.00 C ATOM 968 CG ASP A 65 11.909 0.485 -1.237 1.00 0.00 C ATOM 969 OD1 ASP A 65 12.656 0.306 -2.229 1.00 0.00 O ATOM 970 OD2 ASP A 65 12.327 0.273 -0.076 1.00 0.00 O ATOM 0 H ASP A 65 8.091 1.453 -1.462 1.00 0.00 H new ATOM 0 HA ASP A 65 9.689 -0.642 -2.538 1.00 0.00 H new ATOM 0 HB2 ASP A 65 10.480 1.682 -2.317 1.00 0.00 H new ATOM 0 HB3 ASP A 65 10.215 1.644 -0.585 1.00 0.00 H new