USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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 29 ASN : amide:sc=-0.000276 K(o=-0.28,f=-1.3) USER MOD Set 1.2: A 33 GLN :FLIP amide:sc= -0.278 F(o=-1.3,f=-0.28) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 166:sc= -1.2 USER MOD Single : A 12 GLN : amide:sc= -3.5! C(o=-3.5!,f=-4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0.309 (180deg=0.309) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 42 N TYR A 5 2.158 -6.584 -3.041 1.00 0.00 N ATOM 43 CA TYR A 5 2.996 -5.490 -2.569 1.00 0.00 C ATOM 44 C TYR A 5 4.123 -5.994 -1.682 1.00 0.00 C ATOM 45 O TYR A 5 5.218 -5.431 -1.671 1.00 0.00 O ATOM 46 CB TYR A 5 2.150 -4.477 -1.808 1.00 0.00 C ATOM 47 CG TYR A 5 0.889 -4.095 -2.536 1.00 0.00 C ATOM 48 CD1 TYR A 5 0.922 -3.164 -3.560 1.00 0.00 C ATOM 49 CD2 TYR A 5 -0.332 -4.665 -2.202 1.00 0.00 C ATOM 50 CE1 TYR A 5 -0.224 -2.807 -4.234 1.00 0.00 C ATOM 51 CE2 TYR A 5 -1.486 -4.315 -2.870 1.00 0.00 C ATOM 52 CZ TYR A 5 -1.430 -3.383 -3.886 1.00 0.00 C ATOM 53 OH TYR A 5 -2.577 -3.028 -4.557 1.00 0.00 O ATOM 0 HA TYR A 5 3.443 -5.011 -3.440 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.889 -4.890 -0.833 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.743 -3.581 -1.626 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.863 -2.710 -3.835 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.379 -5.394 -1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.180 -2.080 -5.031 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.429 -4.768 -2.600 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.338 -3.525 -4.190 1.00 0.00 H new ATOM 63 N SER A 6 3.851 -7.061 -0.941 1.00 0.00 N ATOM 64 CA SER A 6 4.843 -7.648 -0.050 1.00 0.00 C ATOM 65 C SER A 6 6.166 -7.876 -0.781 1.00 0.00 C ATOM 66 O SER A 6 7.231 -7.913 -0.164 1.00 0.00 O ATOM 67 CB SER A 6 4.313 -8.960 0.529 1.00 0.00 C ATOM 68 OG SER A 6 5.172 -9.456 1.541 1.00 0.00 O ATOM 0 H SER A 6 2.949 -7.538 -0.940 1.00 0.00 H new ATOM 0 HA SER A 6 5.030 -6.952 0.768 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.315 -8.803 0.939 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.218 -9.700 -0.266 1.00 0.00 H new ATOM 0 HG SER A 6 4.810 -10.295 1.896 1.00 0.00 H new ATOM 74 N SER A 7 6.092 -8.013 -2.104 1.00 0.00 N ATOM 75 CA SER A 7 7.280 -8.219 -2.925 1.00 0.00 C ATOM 76 C SER A 7 7.671 -6.927 -3.645 1.00 0.00 C ATOM 77 O SER A 7 8.832 -6.732 -4.002 1.00 0.00 O ATOM 78 CB SER A 7 7.035 -9.332 -3.944 1.00 0.00 C ATOM 79 OG SER A 7 5.862 -9.082 -4.700 1.00 0.00 O ATOM 0 H SER A 7 5.218 -7.985 -2.630 1.00 0.00 H new ATOM 0 HA SER A 7 8.100 -8.513 -2.270 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.892 -9.412 -4.613 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.942 -10.288 -3.428 1.00 0.00 H new ATOM 0 HG SER A 7 5.728 -9.807 -5.346 1.00 0.00 H new ATOM 85 N LEU A 8 6.692 -6.046 -3.848 1.00 0.00 N ATOM 86 CA LEU A 8 6.928 -4.770 -4.518 1.00 0.00 C ATOM 87 C LEU A 8 7.970 -3.950 -3.756 1.00 0.00 C ATOM 88 O LEU A 8 8.703 -4.486 -2.925 1.00 0.00 O ATOM 89 CB LEU A 8 5.614 -3.988 -4.624 1.00 0.00 C ATOM 90 CG LEU A 8 5.047 -3.834 -6.038 1.00 0.00 C ATOM 91 CD1 LEU A 8 3.867 -4.768 -6.239 1.00 0.00 C ATOM 92 CD2 LEU A 8 4.628 -2.393 -6.292 1.00 0.00 C ATOM 0 H LEU A 8 5.726 -6.194 -3.557 1.00 0.00 H new ATOM 0 HA LEU A 8 7.309 -4.965 -5.520 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.866 -4.483 -4.004 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.769 -2.994 -4.204 1.00 0.00 H new ATOM 0 HG LEU A 8 5.827 -4.098 -6.752 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.475 -4.647 -7.249 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.191 -5.799 -6.097 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.087 -4.530 -5.516 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.228 -2.303 -7.302 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.863 -2.104 -5.571 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.493 -1.738 -6.185 1.00 0.00 H new ATOM 104 N THR A 9 8.022 -2.649 -4.030 1.00 0.00 N ATOM 105 CA THR A 9 8.968 -1.766 -3.356 1.00 0.00 C ATOM 106 C THR A 9 8.224 -0.744 -2.504 1.00 0.00 C ATOM 107 O THR A 9 7.027 -0.521 -2.685 1.00 0.00 O ATOM 108 CB THR A 9 9.880 -1.052 -4.364 1.00 0.00 C ATOM 109 OG1 THR A 9 10.172 0.269 -3.935 1.00 0.00 O ATOM 110 CG2 THR A 9 9.296 -0.959 -5.759 1.00 0.00 C ATOM 0 H THR A 9 7.422 -2.185 -4.712 1.00 0.00 H new ATOM 0 HA THR A 9 9.595 -2.379 -2.709 1.00 0.00 H new ATOM 0 HB THR A 9 10.780 -1.665 -4.408 1.00 0.00 H new ATOM 0 HG1 THR A 9 10.920 0.625 -4.459 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.998 -0.442 -6.414 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.112 -1.962 -6.144 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.357 -0.406 -5.724 1.00 0.00 H new ATOM 118 N VAL A 10 8.941 -0.131 -1.575 1.00 0.00 N ATOM 119 CA VAL A 10 8.357 0.865 -0.688 1.00 0.00 C ATOM 120 C VAL A 10 7.920 2.106 -1.453 1.00 0.00 C ATOM 121 O VAL A 10 6.954 2.763 -1.077 1.00 0.00 O ATOM 122 CB VAL A 10 9.357 1.297 0.396 1.00 0.00 C ATOM 123 CG1 VAL A 10 9.585 0.175 1.398 1.00 0.00 C ATOM 124 CG2 VAL A 10 10.665 1.731 -0.248 1.00 0.00 C ATOM 0 H VAL A 10 9.933 -0.306 -1.415 1.00 0.00 H new ATOM 0 HA VAL A 10 7.488 0.396 -0.226 1.00 0.00 H new ATOM 0 HB VAL A 10 8.942 2.145 0.940 1.00 0.00 H new ATOM 0 HG11 VAL A 10 10.296 0.503 2.156 1.00 0.00 H new ATOM 0 HG12 VAL A 10 8.640 -0.084 1.875 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.982 -0.699 0.882 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.369 2.036 0.527 1.00 0.00 H new ATOM 0 HG22 VAL A 10 11.086 0.899 -0.813 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.479 2.569 -0.920 1.00 0.00 H new ATOM 134 N VAL A 11 8.649 2.431 -2.516 1.00 0.00 N ATOM 135 CA VAL A 11 8.346 3.610 -3.320 1.00 0.00 C ATOM 136 C VAL A 11 7.040 3.447 -4.082 1.00 0.00 C ATOM 137 O VAL A 11 6.212 4.358 -4.121 1.00 0.00 O ATOM 138 CB VAL A 11 9.487 3.914 -4.316 1.00 0.00 C ATOM 139 CG1 VAL A 11 10.832 3.810 -3.623 1.00 0.00 C ATOM 140 CG2 VAL A 11 9.436 2.978 -5.517 1.00 0.00 C ATOM 0 H VAL A 11 9.454 1.895 -2.841 1.00 0.00 H new ATOM 0 HA VAL A 11 8.244 4.446 -2.628 1.00 0.00 H new ATOM 0 HB VAL A 11 9.354 4.933 -4.679 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.627 4.027 -4.337 1.00 0.00 H new ATOM 0 HG12 VAL A 11 10.875 4.527 -2.803 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.962 2.802 -3.230 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.252 3.217 -6.200 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.536 1.947 -5.179 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.484 3.100 -6.033 1.00 0.00 H new ATOM 150 N GLN A 12 6.860 2.281 -4.681 1.00 0.00 N ATOM 151 CA GLN A 12 5.653 2.005 -5.441 1.00 0.00 C ATOM 152 C GLN A 12 4.484 1.797 -4.501 1.00 0.00 C ATOM 153 O GLN A 12 3.377 2.269 -4.754 1.00 0.00 O ATOM 154 CB GLN A 12 5.839 0.770 -6.324 1.00 0.00 C ATOM 155 CG GLN A 12 6.214 1.101 -7.758 1.00 0.00 C ATOM 156 CD GLN A 12 7.705 0.995 -8.012 1.00 0.00 C ATOM 157 OE1 GLN A 12 8.422 1.995 -7.989 1.00 0.00 O ATOM 158 NE2 GLN A 12 8.177 -0.220 -8.258 1.00 0.00 N ATOM 0 H GLN A 12 7.532 1.514 -4.656 1.00 0.00 H new ATOM 0 HA GLN A 12 5.448 2.861 -6.084 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.614 0.137 -5.891 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.916 0.190 -6.323 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.686 0.427 -8.432 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.881 2.112 -7.992 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.545 -1.021 -8.267 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.172 -0.354 -8.438 1.00 0.00 H new ATOM 167 N LEU A 13 4.746 1.085 -3.413 1.00 0.00 N ATOM 168 CA LEU A 13 3.722 0.803 -2.424 1.00 0.00 C ATOM 169 C LEU A 13 3.087 2.089 -1.906 1.00 0.00 C ATOM 170 O LEU A 13 1.874 2.264 -1.977 1.00 0.00 O ATOM 171 CB LEU A 13 4.308 -0.002 -1.265 1.00 0.00 C ATOM 172 CG LEU A 13 3.946 -1.487 -1.266 1.00 0.00 C ATOM 173 CD1 LEU A 13 4.994 -2.285 -2.019 1.00 0.00 C ATOM 174 CD2 LEU A 13 3.801 -2.007 0.154 1.00 0.00 C ATOM 0 H LEU A 13 5.662 0.693 -3.195 1.00 0.00 H new ATOM 0 HA LEU A 13 2.944 0.212 -2.906 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.394 0.093 -1.288 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.970 0.439 -0.327 1.00 0.00 H new ATOM 0 HG LEU A 13 2.988 -1.606 -1.772 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.723 -3.341 -2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.049 -1.932 -3.049 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.964 -2.156 -1.539 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.543 -3.066 0.129 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.742 -1.875 0.688 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.013 -1.454 0.665 1.00 0.00 H new ATOM 186 N LYS A 14 3.912 2.986 -1.386 1.00 0.00 N ATOM 187 CA LYS A 14 3.414 4.247 -0.857 1.00 0.00 C ATOM 188 C LYS A 14 2.924 5.166 -1.971 1.00 0.00 C ATOM 189 O LYS A 14 2.005 5.957 -1.769 1.00 0.00 O ATOM 190 CB LYS A 14 4.497 4.945 -0.039 1.00 0.00 C ATOM 191 CG LYS A 14 5.679 5.412 -0.868 1.00 0.00 C ATOM 192 CD LYS A 14 6.694 6.174 -0.026 1.00 0.00 C ATOM 193 CE LYS A 14 6.028 7.228 0.846 1.00 0.00 C ATOM 194 NZ LYS A 14 6.839 8.472 0.932 1.00 0.00 N ATOM 0 H LYS A 14 4.923 2.866 -1.319 1.00 0.00 H new ATOM 0 HA LYS A 14 2.566 4.022 -0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.059 5.804 0.470 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.853 4.264 0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.163 4.551 -1.329 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.326 6.051 -1.678 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.242 5.474 0.605 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.423 6.652 -0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.044 7.464 0.442 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.873 6.826 1.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.350 9.164 1.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.769 8.252 1.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.965 8.871 -0.020 1.00 0.00 H new ATOM 208 N ASP A 15 3.532 5.059 -3.150 1.00 0.00 N ATOM 209 CA ASP A 15 3.132 5.887 -4.280 1.00 0.00 C ATOM 210 C ASP A 15 1.702 5.554 -4.690 1.00 0.00 C ATOM 211 O ASP A 15 0.842 6.435 -4.799 1.00 0.00 O ATOM 212 CB ASP A 15 4.087 5.675 -5.459 1.00 0.00 C ATOM 213 CG ASP A 15 3.707 6.503 -6.671 1.00 0.00 C ATOM 214 OD1 ASP A 15 2.711 6.154 -7.340 1.00 0.00 O ATOM 215 OD2 ASP A 15 4.405 7.501 -6.952 1.00 0.00 O ATOM 0 H ASP A 15 4.297 4.413 -3.345 1.00 0.00 H new ATOM 0 HA ASP A 15 3.177 6.935 -3.982 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.101 5.931 -5.152 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.094 4.620 -5.732 1.00 0.00 H new ATOM 220 N LEU A 16 1.447 4.270 -4.882 1.00 0.00 N ATOM 221 CA LEU A 16 0.124 3.809 -5.249 1.00 0.00 C ATOM 222 C LEU A 16 -0.834 4.054 -4.092 1.00 0.00 C ATOM 223 O LEU A 16 -2.026 4.298 -4.289 1.00 0.00 O ATOM 224 CB LEU A 16 0.178 2.320 -5.635 1.00 0.00 C ATOM 225 CG LEU A 16 -0.302 1.316 -4.574 1.00 0.00 C ATOM 226 CD1 LEU A 16 -1.259 0.307 -5.182 1.00 0.00 C ATOM 227 CD2 LEU A 16 0.879 0.599 -3.943 1.00 0.00 C ATOM 0 H LEU A 16 2.142 3.530 -4.789 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.238 4.363 -6.115 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.422 2.179 -6.534 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.207 2.073 -5.897 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.829 1.872 -3.799 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.586 -0.393 -4.413 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.125 0.827 -5.591 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.754 -0.239 -5.979 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.519 -0.107 -3.195 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.432 0.061 -4.713 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.535 1.328 -3.467 1.00 0.00 H new ATOM 239 N LEU A 17 -0.294 3.980 -2.878 1.00 0.00 N ATOM 240 CA LEU A 17 -1.086 4.185 -1.678 1.00 0.00 C ATOM 241 C LEU A 17 -1.743 5.551 -1.683 1.00 0.00 C ATOM 242 O LEU A 17 -2.967 5.665 -1.607 1.00 0.00 O ATOM 243 CB LEU A 17 -0.190 4.079 -0.455 1.00 0.00 C ATOM 244 CG LEU A 17 -0.058 2.686 0.127 1.00 0.00 C ATOM 245 CD1 LEU A 17 0.982 2.683 1.239 1.00 0.00 C ATOM 246 CD2 LEU A 17 -1.410 2.202 0.626 1.00 0.00 C ATOM 0 H LEU A 17 0.691 3.779 -2.704 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.863 3.421 -1.650 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.804 4.441 -0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.576 4.744 0.318 1.00 0.00 H new ATOM 0 HG LEU A 17 0.279 1.998 -0.648 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.070 1.678 1.652 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.945 2.996 0.837 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.676 3.373 2.026 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.307 1.200 1.043 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.777 2.880 1.397 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.117 2.179 -0.203 1.00 0.00 H new ATOM 258 N THR A 18 -0.925 6.588 -1.807 1.00 0.00 N ATOM 259 CA THR A 18 -1.449 7.945 -1.855 1.00 0.00 C ATOM 260 C THR A 18 -2.323 8.079 -3.088 1.00 0.00 C ATOM 261 O THR A 18 -3.295 8.836 -3.099 1.00 0.00 O ATOM 262 CB THR A 18 -0.328 8.999 -1.855 1.00 0.00 C ATOM 263 OG1 THR A 18 -0.662 10.094 -2.691 1.00 0.00 O ATOM 264 CG2 THR A 18 1.014 8.474 -2.313 1.00 0.00 C ATOM 0 H THR A 18 0.090 6.517 -1.875 1.00 0.00 H new ATOM 0 HA THR A 18 -2.039 8.128 -0.957 1.00 0.00 H new ATOM 0 HB THR A 18 -0.238 9.303 -0.812 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.064 10.752 -2.674 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.749 9.279 -2.284 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.333 7.667 -1.654 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.929 8.097 -3.332 1.00 0.00 H new ATOM 272 N LYS A 19 -1.984 7.310 -4.121 1.00 0.00 N ATOM 273 CA LYS A 19 -2.754 7.316 -5.349 1.00 0.00 C ATOM 274 C LYS A 19 -4.193 6.875 -5.072 1.00 0.00 C ATOM 275 O LYS A 19 -5.133 7.370 -5.694 1.00 0.00 O ATOM 276 CB LYS A 19 -2.108 6.399 -6.389 1.00 0.00 C ATOM 277 CG LYS A 19 -1.870 7.074 -7.731 1.00 0.00 C ATOM 278 CD LYS A 19 -0.441 6.875 -8.212 1.00 0.00 C ATOM 279 CE LYS A 19 -0.206 7.548 -9.554 1.00 0.00 C ATOM 280 NZ LYS A 19 -0.067 9.024 -9.419 1.00 0.00 N ATOM 0 H LYS A 19 -1.183 6.679 -4.126 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.769 8.331 -5.746 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.157 6.036 -6.000 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.745 5.527 -6.538 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.563 6.671 -8.470 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.081 8.140 -7.645 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.252 7.280 -7.474 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.230 5.809 -8.296 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.695 7.139 -10.012 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.036 7.321 -10.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.092 9.445 -10.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.936 9.418 -9.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.740 9.242 -8.801 1.00 0.00 H new ATOM 351 N SER A 23 -3.157 6.280 2.168 1.00 0.00 N ATOM 352 CA SER A 23 -2.021 6.914 2.837 1.00 0.00 C ATOM 353 C SER A 23 -0.836 5.971 2.902 1.00 0.00 C ATOM 354 O SER A 23 -0.893 4.838 2.425 1.00 0.00 O ATOM 355 CB SER A 23 -2.345 7.377 4.255 1.00 0.00 C ATOM 356 OG SER A 23 -2.985 8.642 4.252 1.00 0.00 O ATOM 0 HA SER A 23 -1.780 7.791 2.237 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.988 6.643 4.741 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.427 7.433 4.840 1.00 0.00 H new ATOM 0 HG SER A 23 -3.182 8.911 5.174 1.00 0.00 H new ATOM 362 N VAL A 24 0.239 6.463 3.491 1.00 0.00 N ATOM 363 CA VAL A 24 1.461 5.697 3.622 1.00 0.00 C ATOM 364 C VAL A 24 2.013 5.766 5.047 1.00 0.00 C ATOM 365 O VAL A 24 3.070 5.208 5.336 1.00 0.00 O ATOM 366 CB VAL A 24 2.510 6.222 2.633 1.00 0.00 C ATOM 367 CG1 VAL A 24 1.871 6.442 1.271 1.00 0.00 C ATOM 368 CG2 VAL A 24 3.121 7.514 3.155 1.00 0.00 C ATOM 0 H VAL A 24 0.288 7.401 3.890 1.00 0.00 H new ATOM 0 HA VAL A 24 1.233 4.655 3.399 1.00 0.00 H new ATOM 0 HB VAL A 24 3.305 5.484 2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.621 6.815 0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.468 5.499 0.901 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.065 7.170 1.361 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.864 7.878 2.445 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.339 8.263 3.277 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.599 7.328 4.117 1.00 0.00 H new ATOM 378 N GLY A 25 1.297 6.454 5.932 1.00 0.00 N ATOM 379 CA GLY A 25 1.738 6.572 7.309 1.00 0.00 C ATOM 380 C GLY A 25 1.653 5.251 8.048 1.00 0.00 C ATOM 381 O GLY A 25 0.892 5.113 9.007 1.00 0.00 O ATOM 0 H GLY A 25 0.421 6.931 5.720 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.766 6.934 7.331 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.128 7.315 7.823 1.00 0.00 H new ATOM 385 N GLY A 26 2.437 4.278 7.597 1.00 0.00 N ATOM 386 CA GLY A 26 2.443 2.971 8.218 1.00 0.00 C ATOM 387 C GLY A 26 3.758 2.257 7.994 1.00 0.00 C ATOM 388 O GLY A 26 4.683 2.385 8.793 1.00 0.00 O ATOM 0 H GLY A 26 3.073 4.375 6.805 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.262 3.074 9.288 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.628 2.371 7.813 1.00 0.00 H new ATOM 392 N LEU A 27 3.839 1.508 6.896 1.00 0.00 N ATOM 393 CA LEU A 27 5.044 0.767 6.544 1.00 0.00 C ATOM 394 C LEU A 27 4.762 -0.181 5.385 1.00 0.00 C ATOM 395 O LEU A 27 3.607 -0.432 5.060 1.00 0.00 O ATOM 396 CB LEU A 27 5.550 -0.021 7.751 1.00 0.00 C ATOM 397 CG LEU A 27 6.995 0.270 8.160 1.00 0.00 C ATOM 398 CD1 LEU A 27 7.959 -0.307 7.141 1.00 0.00 C ATOM 399 CD2 LEU A 27 7.226 1.768 8.324 1.00 0.00 C ATOM 0 H LEU A 27 3.074 1.399 6.230 1.00 0.00 H new ATOM 0 HA LEU A 27 5.812 1.478 6.238 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.900 0.189 8.600 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.458 -1.085 7.534 1.00 0.00 H new ATOM 0 HG LEU A 27 7.177 -0.207 9.123 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.983 -0.092 7.446 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.819 -1.386 7.078 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.769 0.141 6.166 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.261 1.947 8.615 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.022 2.273 7.380 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.560 2.157 9.095 1.00 0.00 H new ATOM 411 N LYS A 28 5.815 -0.707 4.764 1.00 0.00 N ATOM 412 CA LYS A 28 5.654 -1.629 3.643 1.00 0.00 C ATOM 413 C LYS A 28 4.638 -2.717 3.979 1.00 0.00 C ATOM 414 O LYS A 28 3.620 -2.862 3.303 1.00 0.00 O ATOM 415 CB LYS A 28 6.998 -2.264 3.279 1.00 0.00 C ATOM 416 CG LYS A 28 7.150 -2.553 1.794 1.00 0.00 C ATOM 417 CD LYS A 28 8.480 -3.227 1.492 1.00 0.00 C ATOM 418 CE LYS A 28 8.373 -4.158 0.297 1.00 0.00 C ATOM 419 NZ LYS A 28 7.965 -5.533 0.698 1.00 0.00 N ATOM 0 H LYS A 28 6.784 -0.512 5.016 1.00 0.00 H new ATOM 0 HA LYS A 28 5.286 -1.063 2.788 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.802 -1.600 3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.114 -3.194 3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.333 -3.193 1.461 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.076 -1.622 1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.238 -2.468 1.297 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.810 -3.790 2.365 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.649 -3.757 -0.412 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.333 -4.200 -0.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.904 -6.137 -0.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.669 -5.926 1.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.037 -5.497 1.166 1.00 0.00 H new ATOM 433 N ASN A 29 4.908 -3.466 5.045 1.00 0.00 N ATOM 434 CA ASN A 29 4.006 -4.525 5.484 1.00 0.00 C ATOM 435 C ASN A 29 2.603 -3.958 5.684 1.00 0.00 C ATOM 436 O ASN A 29 1.608 -4.537 5.241 1.00 0.00 O ATOM 437 CB ASN A 29 4.527 -5.152 6.782 1.00 0.00 C ATOM 438 CG ASN A 29 3.486 -5.994 7.496 1.00 0.00 C ATOM 439 OD1 ASN A 29 2.955 -6.954 6.939 1.00 0.00 O ATOM 440 ND2 ASN A 29 3.191 -5.633 8.739 1.00 0.00 N ATOM 0 H ASN A 29 5.744 -3.359 5.620 1.00 0.00 H new ATOM 0 HA ASN A 29 3.962 -5.302 4.720 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.395 -5.772 6.556 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.866 -4.360 7.450 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.499 -6.159 9.272 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.657 -4.830 9.161 1.00 0.00 H new ATOM 447 N GLU A 30 2.541 -2.806 6.337 1.00 0.00 N ATOM 448 CA GLU A 30 1.277 -2.132 6.582 1.00 0.00 C ATOM 449 C GLU A 30 0.674 -1.653 5.267 1.00 0.00 C ATOM 450 O GLU A 30 -0.545 -1.547 5.129 1.00 0.00 O ATOM 451 CB GLU A 30 1.485 -0.951 7.529 1.00 0.00 C ATOM 452 CG GLU A 30 1.265 -1.297 8.993 1.00 0.00 C ATOM 453 CD GLU A 30 -0.197 -1.246 9.391 1.00 0.00 C ATOM 454 OE1 GLU A 30 -0.508 -0.631 10.433 1.00 0.00 O ATOM 455 OE2 GLU A 30 -1.032 -1.821 8.660 1.00 0.00 O ATOM 0 H GLU A 30 3.356 -2.318 6.708 1.00 0.00 H new ATOM 0 HA GLU A 30 0.588 -2.836 7.047 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.498 -0.569 7.403 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.805 -0.147 7.248 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.657 -2.295 9.189 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.831 -0.604 9.615 1.00 0.00 H new ATOM 462 N TRP A 31 1.544 -1.357 4.306 1.00 0.00 N ATOM 463 CA TRP A 31 1.119 -0.880 3.000 1.00 0.00 C ATOM 464 C TRP A 31 0.473 -2.003 2.203 1.00 0.00 C ATOM 465 O TRP A 31 -0.601 -1.827 1.630 1.00 0.00 O ATOM 466 CB TRP A 31 2.314 -0.281 2.255 1.00 0.00 C ATOM 467 CG TRP A 31 2.797 0.988 2.889 1.00 0.00 C ATOM 468 CD1 TRP A 31 2.150 1.697 3.862 1.00 0.00 C ATOM 469 CD2 TRP A 31 4.015 1.700 2.617 1.00 0.00 C ATOM 470 NE1 TRP A 31 2.883 2.798 4.209 1.00 0.00 N ATOM 471 CE2 TRP A 31 4.031 2.823 3.465 1.00 0.00 C ATOM 472 CE3 TRP A 31 5.097 1.505 1.748 1.00 0.00 C ATOM 473 CZ2 TRP A 31 5.075 3.740 3.471 1.00 0.00 C ATOM 474 CZ3 TRP A 31 6.134 2.419 1.757 1.00 0.00 C ATOM 475 CH2 TRP A 31 6.117 3.524 2.614 1.00 0.00 C ATOM 0 H TRP A 31 2.555 -1.441 4.412 1.00 0.00 H new ATOM 0 HA TRP A 31 0.369 -0.100 3.130 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.127 -1.007 2.233 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.034 -0.085 1.220 1.00 0.00 H new ATOM 0 HD1 TRP A 31 1.198 1.427 4.294 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.617 3.490 4.910 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.120 0.655 1.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.063 4.595 4.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 6.972 2.277 1.091 1.00 0.00 H new ATOM 0 HH2 TRP A 31 6.943 4.220 2.598 1.00 0.00 H new ATOM 486 N VAL A 32 1.108 -3.169 2.193 1.00 0.00 N ATOM 487 CA VAL A 32 0.554 -4.313 1.487 1.00 0.00 C ATOM 488 C VAL A 32 -0.770 -4.716 2.126 1.00 0.00 C ATOM 489 O VAL A 32 -1.705 -5.126 1.440 1.00 0.00 O ATOM 490 CB VAL A 32 1.518 -5.520 1.482 1.00 0.00 C ATOM 491 CG1 VAL A 32 1.836 -5.972 2.899 1.00 0.00 C ATOM 492 CG2 VAL A 32 0.937 -6.668 0.666 1.00 0.00 C ATOM 0 H VAL A 32 1.997 -3.345 2.661 1.00 0.00 H new ATOM 0 HA VAL A 32 0.397 -4.015 0.450 1.00 0.00 H new ATOM 0 HB VAL A 32 2.451 -5.205 1.014 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.516 -6.823 2.865 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.305 -5.154 3.445 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.915 -6.264 3.403 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.631 -7.508 0.675 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.014 -6.978 1.100 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.777 -6.340 -0.361 1.00 0.00 H new ATOM 502 N GLN A 33 -0.843 -4.581 3.446 1.00 0.00 N ATOM 503 CA GLN A 33 -2.054 -4.919 4.183 1.00 0.00 C ATOM 504 C GLN A 33 -3.189 -3.951 3.844 1.00 0.00 C ATOM 505 O GLN A 33 -4.294 -4.374 3.505 1.00 0.00 O ATOM 506 CB GLN A 33 -1.781 -4.902 5.689 1.00 0.00 C ATOM 507 CG GLN A 33 -1.953 -6.259 6.353 1.00 0.00 C ATOM 508 CD GLN A 33 -0.703 -7.113 6.268 1.00 0.00 C ATOM 509 OE1 GLN A 33 -0.320 -7.483 5.051 1.00 0.00 O flip ATOM 510 NE2 GLN A 33 -0.089 -7.436 7.284 1.00 0.00 N flip ATOM 0 H GLN A 33 -0.077 -4.240 4.027 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.360 -5.923 3.889 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.765 -4.548 5.862 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.453 -4.187 6.164 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.220 -6.116 7.400 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.782 -6.787 5.882 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.419 -7.129 8.199 1.00 0.00 H new ATOM 0 HE22 GLN A 33 0.751 -8.011 7.211 1.00 0.00 H new ATOM 519 N ARG A 34 -2.912 -2.649 3.936 1.00 0.00 N ATOM 520 CA ARG A 34 -3.924 -1.639 3.635 1.00 0.00 C ATOM 521 C ARG A 34 -4.312 -1.685 2.158 1.00 0.00 C ATOM 522 O ARG A 34 -5.491 -1.579 1.817 1.00 0.00 O ATOM 523 CB ARG A 34 -3.440 -0.238 4.022 1.00 0.00 C ATOM 524 CG ARG A 34 -2.271 0.260 3.204 1.00 0.00 C ATOM 525 CD ARG A 34 -2.012 1.734 3.469 1.00 0.00 C ATOM 526 NE ARG A 34 -1.874 2.027 4.892 1.00 0.00 N ATOM 527 CZ ARG A 34 -2.527 2.998 5.528 1.00 0.00 C ATOM 528 NH1 ARG A 34 -3.377 3.783 4.876 1.00 0.00 N ATOM 529 NH2 ARG A 34 -2.323 3.188 6.823 1.00 0.00 N ATOM 0 H ARG A 34 -2.005 -2.274 4.214 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.808 -1.865 4.231 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -4.268 0.463 3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.158 -0.241 5.075 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.380 -0.319 3.446 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.472 0.107 2.144 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.105 2.040 2.948 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.831 2.324 3.057 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.234 1.449 5.436 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.535 3.645 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.872 4.523 5.373 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.668 2.592 7.329 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.821 3.930 7.314 1.00 0.00 H new ATOM 543 N LEU A 35 -3.323 -1.863 1.284 1.00 0.00 N ATOM 544 CA LEU A 35 -3.585 -1.943 -0.150 1.00 0.00 C ATOM 545 C LEU A 35 -4.465 -3.149 -0.448 1.00 0.00 C ATOM 546 O LEU A 35 -5.504 -3.029 -1.098 1.00 0.00 O ATOM 547 CB LEU A 35 -2.280 -2.063 -0.938 1.00 0.00 C ATOM 548 CG LEU A 35 -1.384 -0.827 -0.934 1.00 0.00 C ATOM 549 CD1 LEU A 35 -0.025 -1.176 -1.512 1.00 0.00 C ATOM 550 CD2 LEU A 35 -2.016 0.301 -1.730 1.00 0.00 C ATOM 0 H LEU A 35 -2.340 -1.954 1.542 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.095 -1.029 -0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.711 -2.902 -0.537 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.523 -2.309 -1.972 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.262 -0.490 0.096 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.611 -0.291 -1.507 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.437 -1.958 -0.909 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.145 -1.531 -2.536 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.359 1.171 -1.713 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.166 -0.020 -2.761 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.977 0.563 -1.289 1.00 0.00 H new ATOM 562 N ILE A 36 -4.048 -4.311 0.052 1.00 0.00 N ATOM 563 CA ILE A 36 -4.804 -5.541 -0.143 1.00 0.00 C ATOM 564 C ILE A 36 -6.236 -5.352 0.344 1.00 0.00 C ATOM 565 O ILE A 36 -7.184 -5.852 -0.262 1.00 0.00 O ATOM 566 CB ILE A 36 -4.151 -6.727 0.605 1.00 0.00 C ATOM 567 CG1 ILE A 36 -2.833 -7.131 -0.066 1.00 0.00 C ATOM 568 CG2 ILE A 36 -5.097 -7.920 0.663 1.00 0.00 C ATOM 569 CD1 ILE A 36 -2.007 -8.085 0.769 1.00 0.00 C ATOM 0 H ILE A 36 -3.191 -4.424 0.594 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.806 -5.770 -1.209 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.939 -6.404 1.624 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.050 -7.595 -1.028 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.247 -6.235 -0.269 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.615 -8.741 1.194 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.010 -7.636 1.187 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.344 -8.238 -0.350 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.088 -8.331 0.238 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.761 -7.615 1.721 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.577 -8.996 0.950 1.00 0.00 H new ATOM 581 N LYS A 37 -6.383 -4.604 1.432 1.00 0.00 N ATOM 582 CA LYS A 37 -7.693 -4.321 1.992 1.00 0.00 C ATOM 583 C LYS A 37 -8.430 -3.344 1.090 1.00 0.00 C ATOM 584 O LYS A 37 -9.655 -3.387 0.973 1.00 0.00 O ATOM 585 CB LYS A 37 -7.560 -3.745 3.404 1.00 0.00 C ATOM 586 CG LYS A 37 -8.518 -4.371 4.407 1.00 0.00 C ATOM 587 CD LYS A 37 -7.819 -4.703 5.716 1.00 0.00 C ATOM 588 CE LYS A 37 -8.122 -3.668 6.789 1.00 0.00 C ATOM 589 NZ LYS A 37 -7.014 -2.686 6.941 1.00 0.00 N ATOM 0 H LYS A 37 -5.607 -4.183 1.943 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.261 -5.249 2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.537 -3.889 3.752 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.736 -2.670 3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.344 -3.686 4.598 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.948 -5.278 3.983 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.136 -5.688 6.059 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.743 -4.754 5.552 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.042 -3.141 6.536 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.294 -4.171 7.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.259 -1.998 7.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.142 -3.185 7.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.866 -2.187 6.040 1.00 0.00 H new ATOM 603 N ASP A 38 -7.666 -2.466 0.444 1.00 0.00 N ATOM 604 CA ASP A 38 -8.236 -1.483 -0.458 1.00 0.00 C ATOM 605 C ASP A 38 -8.838 -2.170 -1.677 1.00 0.00 C ATOM 606 O ASP A 38 -9.951 -1.854 -2.098 1.00 0.00 O ATOM 607 CB ASP A 38 -7.165 -0.486 -0.898 1.00 0.00 C ATOM 608 CG ASP A 38 -7.756 0.707 -1.622 1.00 0.00 C ATOM 609 OD1 ASP A 38 -8.106 1.698 -0.947 1.00 0.00 O ATOM 610 OD2 ASP A 38 -7.872 0.651 -2.864 1.00 0.00 O ATOM 0 H ASP A 38 -6.651 -2.420 0.532 1.00 0.00 H new ATOM 0 HA ASP A 38 -9.025 -0.946 0.069 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -6.611 -0.141 -0.025 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -6.450 -0.987 -1.551 1.00 0.00 H new ATOM 615 N ASP A 39 -8.094 -3.121 -2.234 1.00 0.00 N ATOM 616 CA ASP A 39 -8.549 -3.868 -3.398 1.00 0.00 C ATOM 617 C ASP A 39 -9.667 -4.832 -3.013 1.00 0.00 C ATOM 618 O ASP A 39 -10.545 -5.137 -3.820 1.00 0.00 O ATOM 619 CB ASP A 39 -7.382 -4.639 -4.021 1.00 0.00 C ATOM 620 CG ASP A 39 -7.039 -4.145 -5.413 1.00 0.00 C ATOM 621 OD1 ASP A 39 -6.446 -4.923 -6.190 1.00 0.00 O ATOM 622 OD2 ASP A 39 -7.365 -2.981 -5.727 1.00 0.00 O ATOM 0 H ASP A 39 -7.171 -3.392 -1.895 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.937 -3.161 -4.131 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.506 -4.546 -3.380 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.633 -5.699 -4.066 1.00 0.00 H new ATOM 627 N GLU A 40 -9.625 -5.306 -1.772 1.00 0.00 N ATOM 628 CA GLU A 40 -10.633 -6.235 -1.274 1.00 0.00 C ATOM 629 C GLU A 40 -11.933 -5.510 -0.943 1.00 0.00 C ATOM 630 O GLU A 40 -13.000 -6.123 -0.900 1.00 0.00 O ATOM 631 CB GLU A 40 -10.113 -6.974 -0.038 1.00 0.00 C ATOM 632 CG GLU A 40 -9.582 -8.366 -0.342 1.00 0.00 C ATOM 633 CD GLU A 40 -8.696 -8.905 0.765 1.00 0.00 C ATOM 634 OE1 GLU A 40 -8.561 -10.143 0.867 1.00 0.00 O ATOM 635 OE2 GLU A 40 -8.136 -8.091 1.528 1.00 0.00 O ATOM 0 H GLU A 40 -8.904 -5.062 -1.093 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.838 -6.961 -2.061 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -9.320 -6.384 0.422 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -10.917 -7.052 0.694 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.420 -9.046 -0.495 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.018 -8.340 -1.274 1.00 0.00 H new