USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 336 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 Single : A 1 MET CE :methyl -114:sc= -10.2! (180deg=-14.9!) USER MOD Single : A 1 MET N :NH3+ -170:sc= 0.492 (180deg=0.318) USER MOD Single : A 3 LYS NZ :NH3+ 149:sc= -0.264 (180deg=-1.46!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN :FLIP amide:sc= -1.75 F(o=-2.5!,f=-1.7) USER MOD Single : B 12 LYS NZ :NH3+ -163:sc= -0.0734 (180deg=-0.375) USER MOD Single : B 16 THR OG1 : rot 85:sc= -5.44 USER MOD Single : B 18 HIS : no HD1:sc= -3! C(o=-3!,f=-6.1!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 LYS NZ :NH3+ 171:sc= -0.0214 (180deg=-0.142) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.695 -4.485 9.177 1.00 0.00 N ATOM 2 CA MET A 1 13.728 -3.356 9.164 1.00 0.00 C ATOM 3 C MET A 1 12.848 -3.362 10.415 1.00 0.00 C ATOM 4 O MET A 1 13.285 -3.784 11.486 1.00 0.00 O ATOM 5 CB MET A 1 12.880 -3.442 7.898 1.00 0.00 C ATOM 6 CG MET A 1 12.978 -4.769 7.164 1.00 0.00 C ATOM 7 SD MET A 1 12.256 -6.137 8.093 1.00 0.00 S ATOM 8 CE MET A 1 10.757 -5.379 8.713 1.00 0.00 C ATOM 0 H1 MET A 1 15.385 -4.360 8.409 1.00 0.00 H new ATOM 0 H2 MET A 1 15.193 -4.505 10.090 1.00 0.00 H new ATOM 0 H3 MET A 1 14.185 -5.381 9.041 1.00 0.00 H new ATOM 0 HA MET A 1 14.279 -2.416 9.167 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.838 -3.263 8.161 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.180 -2.643 7.220 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.475 -4.684 6.201 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.026 -4.989 6.958 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.810 -5.303 9.799 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.649 -4.383 8.284 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.898 -5.989 8.434 1.00 0.00 H new ATOM 20 N TRP A 2 11.618 -2.872 10.279 1.00 0.00 N ATOM 21 CA TRP A 2 10.690 -2.801 11.408 1.00 0.00 C ATOM 22 C TRP A 2 9.415 -3.603 11.146 1.00 0.00 C ATOM 23 O TRP A 2 9.208 -4.667 11.733 1.00 0.00 O ATOM 24 CB TRP A 2 10.329 -1.335 11.690 1.00 0.00 C ATOM 25 CG TRP A 2 11.124 -0.381 10.872 1.00 0.00 C ATOM 26 CD1 TRP A 2 12.214 0.355 11.238 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.872 -0.085 9.515 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.651 1.096 10.162 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.835 0.835 9.090 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.910 -0.527 8.625 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.856 1.321 7.787 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.925 -0.053 7.343 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.894 0.863 6.927 1.00 0.00 C ATOM 0 H TRP A 2 11.240 -2.518 9.400 1.00 0.00 H new ATOM 0 HA TRP A 2 11.186 -3.237 12.275 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.268 -1.182 11.491 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.489 -1.122 12.747 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.664 0.356 12.220 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.448 1.732 10.162 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.158 -1.236 8.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.602 2.032 7.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.177 -0.392 6.642 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.884 1.217 5.907 1.00 0.00 H new ATOM 44 N LYS A 3 8.550 -3.071 10.283 1.00 0.00 N ATOM 45 CA LYS A 3 7.279 -3.718 9.966 1.00 0.00 C ATOM 46 C LYS A 3 7.139 -4.040 8.484 1.00 0.00 C ATOM 47 O LYS A 3 6.419 -4.963 8.118 1.00 0.00 O ATOM 48 CB LYS A 3 6.119 -2.826 10.410 1.00 0.00 C ATOM 49 CG LYS A 3 6.106 -1.456 9.749 1.00 0.00 C ATOM 50 CD LYS A 3 7.143 -0.533 10.344 1.00 0.00 C ATOM 51 CE LYS A 3 7.051 0.861 9.751 1.00 0.00 C ATOM 52 NZ LYS A 3 7.608 1.893 10.668 1.00 0.00 N ATOM 0 H LYS A 3 8.708 -2.192 9.790 1.00 0.00 H new ATOM 0 HA LYS A 3 7.256 -4.664 10.507 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.179 -3.333 10.191 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.167 -2.696 11.491 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.289 -1.567 8.680 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.118 -1.010 9.858 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.008 -0.480 11.424 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.139 -0.940 10.167 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.589 0.889 8.804 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.009 1.094 9.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.012 2.672 10.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.850 2.261 11.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.352 1.468 11.258 1.00 0.00 H new ATOM 66 N VAL A 4 7.813 -3.262 7.647 1.00 0.00 N ATOM 67 CA VAL A 4 7.760 -3.435 6.193 1.00 0.00 C ATOM 68 C VAL A 4 7.729 -4.895 5.789 1.00 0.00 C ATOM 69 O VAL A 4 6.957 -5.276 4.914 1.00 0.00 O ATOM 70 CB VAL A 4 8.965 -2.772 5.521 1.00 0.00 C ATOM 71 CG1 VAL A 4 10.208 -3.037 6.324 1.00 0.00 C ATOM 72 CG2 VAL A 4 9.162 -3.271 4.106 1.00 0.00 C ATOM 0 H VAL A 4 8.411 -2.494 7.951 1.00 0.00 H new ATOM 0 HA VAL A 4 6.836 -2.960 5.863 1.00 0.00 H new ATOM 0 HB VAL A 4 8.771 -1.700 5.478 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.062 -2.562 5.840 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.087 -2.629 7.328 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.378 -4.112 6.387 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.027 -2.777 3.663 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.327 -4.348 4.120 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.274 -3.048 3.515 1.00 0.00 H new ATOM 82 N GLY A 5 8.573 -5.700 6.422 1.00 0.00 N ATOM 83 CA GLY A 5 8.629 -7.114 6.112 1.00 0.00 C ATOM 84 C GLY A 5 7.276 -7.643 5.729 1.00 0.00 C ATOM 85 O GLY A 5 7.136 -8.379 4.754 1.00 0.00 O ATOM 0 H GLY A 5 9.222 -5.396 7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.332 -7.282 5.296 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.006 -7.663 6.975 1.00 0.00 H new ATOM 89 N PHE A 6 6.271 -7.232 6.486 1.00 0.00 N ATOM 90 CA PHE A 6 4.923 -7.623 6.218 1.00 0.00 C ATOM 91 C PHE A 6 4.068 -6.401 5.948 1.00 0.00 C ATOM 92 O PHE A 6 2.917 -6.521 5.555 1.00 0.00 O ATOM 93 CB PHE A 6 4.350 -8.387 7.382 1.00 0.00 C ATOM 94 CG PHE A 6 5.382 -8.936 8.328 1.00 0.00 C ATOM 95 CD1 PHE A 6 6.126 -10.055 7.991 1.00 0.00 C ATOM 96 CD2 PHE A 6 5.605 -8.332 9.556 1.00 0.00 C ATOM 97 CE1 PHE A 6 7.074 -10.561 8.860 1.00 0.00 C ATOM 98 CE2 PHE A 6 6.552 -8.833 10.428 1.00 0.00 C ATOM 99 CZ PHE A 6 7.287 -9.951 10.080 1.00 0.00 C ATOM 0 H PHE A 6 6.380 -6.622 7.296 1.00 0.00 H new ATOM 0 HA PHE A 6 4.924 -8.267 5.338 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.678 -7.732 7.936 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.749 -9.212 7.000 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.963 -10.537 7.038 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.032 -7.460 9.834 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.648 -11.433 8.585 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.718 -8.352 11.381 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.026 -10.346 10.761 1.00 0.00 H new ATOM 109 N PHE A 7 4.635 -5.223 6.176 1.00 0.00 N ATOM 110 CA PHE A 7 3.904 -3.985 5.967 1.00 0.00 C ATOM 111 C PHE A 7 3.847 -3.606 4.504 1.00 0.00 C ATOM 112 O PHE A 7 2.789 -3.257 3.984 1.00 0.00 O ATOM 113 CB PHE A 7 4.529 -2.864 6.781 1.00 0.00 C ATOM 114 CG PHE A 7 3.681 -2.434 7.936 1.00 0.00 C ATOM 115 CD1 PHE A 7 3.176 -3.366 8.822 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.389 -1.099 8.129 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.390 -2.973 9.887 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.606 -0.695 9.192 1.00 0.00 C ATOM 119 CZ PHE A 7 2.104 -1.634 10.072 1.00 0.00 C ATOM 0 H PHE A 7 5.593 -5.101 6.504 1.00 0.00 H new ATOM 0 HA PHE A 7 2.879 -4.144 6.303 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.500 -3.191 7.153 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.708 -2.008 6.131 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.398 -4.413 8.680 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.777 -0.362 7.441 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.000 -3.710 10.573 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.387 0.353 9.335 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.489 -1.322 10.903 1.00 0.00 H new ATOM 129 N LYS A 8 4.985 -3.690 3.848 1.00 0.00 N ATOM 130 CA LYS A 8 5.082 -3.374 2.437 1.00 0.00 C ATOM 131 C LYS A 8 3.953 -4.058 1.676 1.00 0.00 C ATOM 132 O LYS A 8 3.459 -3.556 0.670 1.00 0.00 O ATOM 133 CB LYS A 8 6.398 -3.902 1.912 1.00 0.00 C ATOM 134 CG LYS A 8 6.405 -5.413 1.896 1.00 0.00 C ATOM 135 CD LYS A 8 7.738 -5.976 2.300 1.00 0.00 C ATOM 136 CE LYS A 8 8.681 -5.975 1.117 1.00 0.00 C ATOM 137 NZ LYS A 8 9.550 -7.184 1.098 1.00 0.00 N ATOM 0 H LYS A 8 5.866 -3.978 4.275 1.00 0.00 H new ATOM 0 HA LYS A 8 5.016 -2.294 2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.571 -3.523 0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.215 -3.537 2.534 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.635 -5.786 2.571 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.151 -5.766 0.896 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.160 -5.385 3.113 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.614 -6.992 2.676 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.104 -5.928 0.193 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.304 -5.081 1.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.181 -7.145 0.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.119 -7.216 1.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.957 -8.037 1.041 1.00 0.00 H new ATOM 151 N ARG A 9 3.574 -5.234 2.171 1.00 0.00 N ATOM 152 CA ARG A 9 2.523 -6.024 1.557 1.00 0.00 C ATOM 153 C ARG A 9 1.190 -5.760 2.249 1.00 0.00 C ATOM 154 O ARG A 9 0.224 -5.318 1.627 1.00 0.00 O ATOM 155 CB ARG A 9 2.848 -7.519 1.651 1.00 0.00 C ATOM 156 CG ARG A 9 4.321 -7.850 1.487 1.00 0.00 C ATOM 157 CD ARG A 9 4.915 -8.384 2.781 1.00 0.00 C ATOM 158 NE ARG A 9 4.859 -9.842 2.851 1.00 0.00 N ATOM 159 CZ ARG A 9 3.869 -10.516 3.428 1.00 0.00 C ATOM 160 NH1 ARG A 9 2.852 -9.867 3.980 1.00 0.00 N ATOM 161 NH2 ARG A 9 3.894 -11.841 3.453 1.00 0.00 N ATOM 0 H ARG A 9 3.986 -5.659 3.002 1.00 0.00 H new ATOM 0 HA ARG A 9 2.453 -5.736 0.508 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.509 -7.892 2.617 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.281 -8.051 0.887 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.444 -8.589 0.696 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.864 -6.957 1.176 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.951 -8.057 2.866 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.377 -7.960 3.629 1.00 0.00 H new ATOM 0 HE ARG A 9 5.623 -10.373 2.433 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.828 -8.847 3.963 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.094 -10.388 4.422 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.673 -12.344 3.029 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.134 -12.357 3.896 1.00 0.00 H new ATOM 175 N ASN A 10 1.157 -6.052 3.548 1.00 0.00 N ATOM 176 CA ASN A 10 -0.039 -5.871 4.361 1.00 0.00 C ATOM 177 C ASN A 10 -0.438 -4.407 4.468 1.00 0.00 C ATOM 178 O ASN A 10 -1.196 -3.895 3.644 1.00 0.00 O ATOM 179 CB ASN A 10 0.169 -6.453 5.751 1.00 0.00 C ATOM 180 CG ASN A 10 -1.110 -7.009 6.351 1.00 0.00 C ATOM 181 OD1 ASN A 10 -2.076 -7.337 5.500 1.00 0.00 O flip ATOM 182 ND2 ASN A 10 -1.227 -7.140 7.570 1.00 0.00 N flip ATOM 0 H ASN A 10 1.957 -6.419 4.063 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.850 -6.403 3.864 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.916 -7.245 5.701 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.568 -5.680 6.408 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.459 -6.875 8.187 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.091 -7.513 7.962 1.00 0.00 H new ATOM 189 N ARG A 11 0.071 -3.747 5.498 1.00 0.00 N ATOM 190 CA ARG A 11 -0.230 -2.346 5.740 1.00 0.00 C ATOM 191 C ARG A 11 0.487 -1.443 4.744 1.00 0.00 C ATOM 192 O ARG A 11 0.697 -1.883 3.596 1.00 0.00 O ATOM 193 CB ARG A 11 0.170 -1.988 7.162 1.00 0.00 C ATOM 194 CG ARG A 11 -0.970 -2.096 8.161 1.00 0.00 C ATOM 195 CD ARG A 11 -1.339 -3.547 8.435 1.00 0.00 C ATOM 196 NE ARG A 11 -0.175 -4.353 8.795 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.166 -5.234 9.790 1.00 0.00 C ATOM 198 NH1 ARG A 11 -1.257 -5.431 10.520 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.935 -5.923 10.053 1.00 0.00 N ATOM 200 OXT ARG A 11 0.827 -0.301 5.117 1.00 0.00 O ATOM 0 H ARG A 11 0.700 -4.165 6.184 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.301 -2.191 5.609 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.982 -2.643 7.478 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.559 -0.970 7.176 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.684 -1.610 9.094 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.841 -1.564 7.779 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.071 -3.588 9.242 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.814 -3.973 7.551 1.00 0.00 H new ATOM 0 HE ARG A 11 0.680 -4.233 8.252 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.107 -4.905 10.318 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.245 -6.108 11.283 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.774 -5.777 9.492 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.943 -6.599 10.816 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 9.711 0.737 0.520 1.00 0.00 N ATOM 216 CA LYS B 12 8.703 0.438 1.570 1.00 0.00 C ATOM 217 C LYS B 12 8.087 1.718 2.121 1.00 0.00 C ATOM 218 O LYS B 12 6.959 1.712 2.613 1.00 0.00 O ATOM 219 CB LYS B 12 9.382 -0.354 2.695 1.00 0.00 C ATOM 220 CG LYS B 12 10.023 0.514 3.766 1.00 0.00 C ATOM 221 CD LYS B 12 11.193 1.314 3.212 1.00 0.00 C ATOM 222 CE LYS B 12 12.340 0.409 2.799 1.00 0.00 C ATOM 223 NZ LYS B 12 12.859 -0.387 3.945 1.00 0.00 N ATOM 0 HA LYS B 12 7.897 -0.152 1.134 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.644 -1.004 3.164 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.145 -0.999 2.261 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.278 1.195 4.177 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.368 -0.115 4.587 1.00 0.00 H new ATOM 0 HD2 LYS B 12 10.862 1.898 2.353 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.540 2.022 3.965 1.00 0.00 H new ATOM 0 HE2 LYS B 12 12.005 -0.265 2.011 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.146 1.012 2.381 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.799 -0.765 3.708 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.932 0.221 4.785 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.209 -1.175 4.143 1.00 0.00 H new ATOM 239 N LEU B 13 8.828 2.819 2.038 1.00 0.00 N ATOM 240 CA LEU B 13 8.337 4.095 2.537 1.00 0.00 C ATOM 241 C LEU B 13 7.322 4.703 1.574 1.00 0.00 C ATOM 242 O LEU B 13 7.221 5.922 1.438 1.00 0.00 O ATOM 243 CB LEU B 13 9.495 5.061 2.781 1.00 0.00 C ATOM 244 CG LEU B 13 9.543 5.653 4.191 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.653 5.005 5.007 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.727 7.161 4.130 1.00 0.00 C ATOM 0 H LEU B 13 9.763 2.852 1.633 1.00 0.00 H new ATOM 0 HA LEU B 13 7.835 3.915 3.488 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.433 4.540 2.588 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.429 5.876 2.061 1.00 0.00 H new ATOM 0 HG LEU B 13 8.594 5.445 4.685 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.671 5.439 6.007 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.472 3.933 5.081 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.612 5.178 4.519 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.759 7.565 5.142 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.660 7.393 3.617 1.00 0.00 H new ATOM 0 HD23 LEU B 13 8.894 7.608 3.587 1.00 0.00 H new ATOM 258 N LEU B 14 6.561 3.831 0.926 1.00 0.00 N ATOM 259 CA LEU B 14 5.529 4.239 -0.011 1.00 0.00 C ATOM 260 C LEU B 14 4.258 3.441 0.264 1.00 0.00 C ATOM 261 O LEU B 14 3.145 3.944 0.111 1.00 0.00 O ATOM 262 CB LEU B 14 6.001 4.024 -1.455 1.00 0.00 C ATOM 263 CG LEU B 14 4.951 3.461 -2.415 1.00 0.00 C ATOM 264 CD1 LEU B 14 3.923 4.525 -2.771 1.00 0.00 C ATOM 265 CD2 LEU B 14 5.615 2.921 -3.671 1.00 0.00 C ATOM 0 H LEU B 14 6.644 2.820 1.037 1.00 0.00 H new ATOM 0 HA LEU B 14 5.321 5.301 0.119 1.00 0.00 H new ATOM 0 HB2 LEU B 14 6.354 4.977 -1.849 1.00 0.00 H new ATOM 0 HB3 LEU B 14 6.856 3.348 -1.442 1.00 0.00 H new ATOM 0 HG LEU B 14 4.435 2.641 -1.916 1.00 0.00 H new ATOM 0 HD11 LEU B 14 3.186 4.104 -3.454 1.00 0.00 H new ATOM 0 HD12 LEU B 14 3.424 4.867 -1.864 1.00 0.00 H new ATOM 0 HD13 LEU B 14 4.422 5.367 -3.250 1.00 0.00 H new ATOM 0 HD21 LEU B 14 4.854 2.524 -4.343 1.00 0.00 H new ATOM 0 HD22 LEU B 14 6.157 3.724 -4.170 1.00 0.00 H new ATOM 0 HD23 LEU B 14 6.311 2.127 -3.402 1.00 0.00 H new ATOM 277 N ILE B 15 4.445 2.193 0.681 1.00 0.00 N ATOM 278 CA ILE B 15 3.333 1.308 0.990 1.00 0.00 C ATOM 279 C ILE B 15 3.393 0.830 2.440 1.00 0.00 C ATOM 280 O ILE B 15 2.408 0.902 3.168 1.00 0.00 O ATOM 281 CB ILE B 15 3.317 0.090 0.041 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.356 -0.994 0.537 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.720 -0.482 -0.111 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.013 -0.475 0.987 1.00 0.00 C ATOM 0 H ILE B 15 5.364 1.771 0.813 1.00 0.00 H new ATOM 0 HA ILE B 15 2.415 1.879 0.849 1.00 0.00 H new ATOM 0 HB ILE B 15 2.964 0.432 -0.932 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.203 -1.720 -0.261 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.823 -1.526 1.366 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.692 -1.340 -0.783 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.381 0.280 -0.523 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.092 -0.797 0.864 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.395 -1.308 1.322 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.151 0.228 1.808 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.521 0.030 0.156 1.00 0.00 H new ATOM 296 N THR B 16 4.552 0.336 2.849 1.00 0.00 N ATOM 297 CA THR B 16 4.738 -0.159 4.209 1.00 0.00 C ATOM 298 C THR B 16 4.210 0.834 5.239 1.00 0.00 C ATOM 299 O THR B 16 3.155 0.645 5.841 1.00 0.00 O ATOM 300 CB THR B 16 6.234 -0.406 4.474 1.00 0.00 C ATOM 301 OG1 THR B 16 6.641 -1.655 3.962 1.00 0.00 O ATOM 302 CG2 THR B 16 6.615 -0.368 5.942 1.00 0.00 C ATOM 0 H THR B 16 5.381 0.266 2.259 1.00 0.00 H new ATOM 0 HA THR B 16 4.179 -1.090 4.304 1.00 0.00 H new ATOM 0 HB THR B 16 6.741 0.415 3.967 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.867 -1.562 3.013 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.685 -0.551 6.045 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.373 0.611 6.356 1.00 0.00 H new ATOM 0 HG23 THR B 16 6.062 -1.137 6.481 1.00 0.00 H new ATOM 310 N ILE B 17 5.001 1.866 5.448 1.00 0.00 N ATOM 311 CA ILE B 17 4.727 2.908 6.421 1.00 0.00 C ATOM 312 C ILE B 17 3.927 4.064 5.835 1.00 0.00 C ATOM 313 O ILE B 17 3.026 4.604 6.476 1.00 0.00 O ATOM 314 CB ILE B 17 6.071 3.457 6.914 1.00 0.00 C ATOM 315 CG1 ILE B 17 5.881 4.706 7.778 1.00 0.00 C ATOM 316 CG2 ILE B 17 6.946 3.755 5.703 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.436 4.393 9.189 1.00 0.00 C ATOM 0 H ILE B 17 5.872 2.009 4.936 1.00 0.00 H new ATOM 0 HA ILE B 17 4.135 2.470 7.225 1.00 0.00 H new ATOM 0 HB ILE B 17 6.557 2.712 7.543 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.819 5.261 7.814 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.144 5.357 7.307 1.00 0.00 H new ATOM 0 HG21 ILE B 17 7.907 4.147 6.036 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.105 2.839 5.135 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.453 4.493 5.071 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.320 5.321 9.748 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.483 3.865 9.161 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.184 3.767 9.676 1.00 0.00 H new ATOM 329 N HIS B 18 4.302 4.459 4.631 1.00 0.00 N ATOM 330 CA HIS B 18 3.674 5.576 3.954 1.00 0.00 C ATOM 331 C HIS B 18 2.166 5.378 3.795 1.00 0.00 C ATOM 332 O HIS B 18 1.419 6.346 3.645 1.00 0.00 O ATOM 333 CB HIS B 18 4.349 5.776 2.599 1.00 0.00 C ATOM 334 CG HIS B 18 3.606 6.681 1.679 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.369 6.362 1.198 1.00 0.00 N ATOM 336 CD2 HIS B 18 3.920 7.888 1.155 1.00 0.00 C ATOM 337 CE1 HIS B 18 1.938 7.328 0.407 1.00 0.00 C ATOM 338 NE2 HIS B 18 2.863 8.271 0.364 1.00 0.00 N ATOM 0 H HIS B 18 5.049 4.014 4.097 1.00 0.00 H new ATOM 0 HA HIS B 18 3.803 6.470 4.564 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.349 6.179 2.759 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.470 4.805 2.118 1.00 0.00 H new ATOM 0 HD2 HIS B 18 4.829 8.445 1.326 1.00 0.00 H new ATOM 0 HE1 HIS B 18 0.993 7.344 -0.115 1.00 0.00 H new ATOM 0 HE2 HIS B 18 2.803 9.139 -0.168 1.00 0.00 H new ATOM 347 N ASP B 19 1.715 4.132 3.834 1.00 0.00 N ATOM 348 CA ASP B 19 0.292 3.850 3.701 1.00 0.00 C ATOM 349 C ASP B 19 -0.471 4.406 4.895 1.00 0.00 C ATOM 350 O ASP B 19 -1.339 5.264 4.741 1.00 0.00 O ATOM 351 CB ASP B 19 0.058 2.350 3.567 1.00 0.00 C ATOM 352 CG ASP B 19 -1.413 1.991 3.497 1.00 0.00 C ATOM 353 OD1 ASP B 19 -2.176 2.734 2.844 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.802 0.965 4.093 1.00 0.00 O ATOM 0 H ASP B 19 2.305 3.309 3.955 1.00 0.00 H new ATOM 0 HA ASP B 19 -0.077 4.337 2.798 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.559 1.987 2.670 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.513 1.838 4.415 1.00 0.00 H new ATOM 359 N ARG B 20 -0.123 3.934 6.090 1.00 0.00 N ATOM 360 CA ARG B 20 -0.765 4.413 7.311 1.00 0.00 C ATOM 361 C ARG B 20 -0.438 5.886 7.518 1.00 0.00 C ATOM 362 O ARG B 20 -0.981 6.543 8.407 1.00 0.00 O ATOM 363 CB ARG B 20 -0.319 3.604 8.536 1.00 0.00 C ATOM 364 CG ARG B 20 0.849 2.663 8.281 1.00 0.00 C ATOM 365 CD ARG B 20 2.086 3.081 9.061 1.00 0.00 C ATOM 366 NE ARG B 20 1.748 3.690 10.346 1.00 0.00 N ATOM 367 CZ ARG B 20 1.555 2.996 11.465 1.00 0.00 C ATOM 368 NH1 ARG B 20 1.664 1.674 11.455 1.00 0.00 N ATOM 369 NH2 ARG B 20 1.252 3.625 12.592 1.00 0.00 N ATOM 0 H ARG B 20 0.595 3.225 6.238 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.842 4.286 7.199 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.044 4.296 9.332 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -1.166 3.021 8.899 1.00 0.00 H new ATOM 0 HG2 ARG B 20 0.567 1.648 8.561 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.078 2.647 7.215 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.719 2.210 9.229 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.666 3.787 8.467 1.00 0.00 H new ATOM 0 HE ARG B 20 1.655 4.705 10.387 1.00 0.00 H new ATOM 0 HH11 ARG B 20 1.896 1.188 10.589 1.00 0.00 H new ATOM 0 HH12 ARG B 20 1.516 1.144 12.314 1.00 0.00 H new ATOM 0 HH21 ARG B 20 1.167 4.641 12.602 1.00 0.00 H new ATOM 0 HH22 ARG B 20 1.104 3.093 13.449 1.00 0.00 H new ATOM 383 N LYS B 21 0.458 6.387 6.678 1.00 0.00 N ATOM 384 CA LYS B 21 0.888 7.775 6.728 1.00 0.00 C ATOM 385 C LYS B 21 -0.152 8.695 6.098 1.00 0.00 C ATOM 386 O LYS B 21 -0.411 9.790 6.599 1.00 0.00 O ATOM 387 CB LYS B 21 2.216 7.915 5.989 1.00 0.00 C ATOM 388 CG LYS B 21 2.616 9.354 5.726 1.00 0.00 C ATOM 389 CD LYS B 21 3.490 9.472 4.489 1.00 0.00 C ATOM 390 CE LYS B 21 4.779 10.215 4.789 1.00 0.00 C ATOM 391 NZ LYS B 21 4.796 11.571 4.174 1.00 0.00 N ATOM 0 H LYS B 21 0.907 5.841 5.943 1.00 0.00 H new ATOM 0 HA LYS B 21 1.009 8.066 7.772 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.999 7.430 6.571 1.00 0.00 H new ATOM 0 HB3 LYS B 21 2.151 7.385 5.039 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.722 9.964 5.600 1.00 0.00 H new ATOM 0 HG3 LYS B 21 3.151 9.748 6.590 1.00 0.00 H new ATOM 0 HD2 LYS B 21 3.722 8.477 4.110 1.00 0.00 H new ATOM 0 HD3 LYS B 21 2.943 9.993 3.703 1.00 0.00 H new ATOM 0 HE2 LYS B 21 4.903 10.305 5.868 1.00 0.00 H new ATOM 0 HE3 LYS B 21 5.625 9.638 4.417 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 5.693 12.045 4.403 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 4.703 11.485 3.142 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 4.004 12.132 4.547 1.00 0.00 H new ATOM 405 N GLU B 22 -0.734 8.251 4.988 1.00 0.00 N ATOM 406 CA GLU B 22 -1.732 9.043 4.282 1.00 0.00 C ATOM 407 C GLU B 22 -3.141 8.781 4.819 1.00 0.00 C ATOM 408 O GLU B 22 -3.478 9.204 5.925 1.00 0.00 O ATOM 409 CB GLU B 22 -1.667 8.757 2.778 1.00 0.00 C ATOM 410 CG GLU B 22 -1.519 7.281 2.440 1.00 0.00 C ATOM 411 CD GLU B 22 -2.194 6.916 1.132 1.00 0.00 C ATOM 412 OE1 GLU B 22 -3.273 7.477 0.846 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.644 6.072 0.395 1.00 0.00 O ATOM 0 H GLU B 22 -0.531 7.348 4.560 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.507 10.096 4.452 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.572 9.140 2.305 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -0.828 9.304 2.349 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.460 7.029 2.382 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.945 6.682 3.245 1.00 0.00 H new ATOM 420 N PHE B 23 -3.964 8.095 4.028 1.00 0.00 N ATOM 421 CA PHE B 23 -5.338 7.794 4.425 1.00 0.00 C ATOM 422 C PHE B 23 -5.590 6.287 4.460 1.00 0.00 C ATOM 423 O PHE B 23 -6.606 5.808 3.956 1.00 0.00 O ATOM 424 CB PHE B 23 -6.322 8.464 3.462 1.00 0.00 C ATOM 425 CG PHE B 23 -6.620 9.897 3.803 1.00 0.00 C ATOM 426 CD1 PHE B 23 -5.793 10.915 3.356 1.00 0.00 C ATOM 427 CD2 PHE B 23 -7.727 10.225 4.570 1.00 0.00 C ATOM 428 CE1 PHE B 23 -6.065 12.234 3.666 1.00 0.00 C ATOM 429 CE2 PHE B 23 -8.003 11.543 4.884 1.00 0.00 C ATOM 430 CZ PHE B 23 -7.171 12.549 4.432 1.00 0.00 C ATOM 0 H PHE B 23 -3.703 7.737 3.109 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.490 8.186 5.431 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -5.917 8.417 2.451 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.254 7.899 3.458 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -4.926 10.675 2.759 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -8.381 9.443 4.926 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -5.413 13.018 3.310 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -8.869 11.786 5.482 1.00 0.00 H new ATOM 0 HZ PHE B 23 -7.385 13.579 4.677 1.00 0.00 H new ATOM 440 N ALA B 24 -4.662 5.544 5.055 1.00 0.00 N ATOM 441 CA ALA B 24 -4.788 4.093 5.151 1.00 0.00 C ATOM 442 C ALA B 24 -5.963 3.685 6.029 1.00 0.00 C ATOM 443 O ALA B 24 -6.260 2.497 6.158 1.00 0.00 O ATOM 444 CB ALA B 24 -3.505 3.481 5.677 1.00 0.00 C ATOM 0 H ALA B 24 -3.814 5.922 5.478 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.977 3.715 4.146 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.618 2.399 5.742 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.684 3.720 5.001 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.289 3.883 6.667 1.00 0.00 H new ATOM 450 N LYS B 25 -6.630 4.669 6.629 1.00 0.00 N ATOM 451 CA LYS B 25 -7.777 4.400 7.491 1.00 0.00 C ATOM 452 C LYS B 25 -8.726 3.410 6.821 1.00 0.00 C ATOM 453 O LYS B 25 -9.079 2.383 7.400 1.00 0.00 O ATOM 454 CB LYS B 25 -8.523 5.698 7.826 1.00 0.00 C ATOM 455 CG LYS B 25 -8.222 6.845 6.873 1.00 0.00 C ATOM 456 CD LYS B 25 -7.232 7.828 7.478 1.00 0.00 C ATOM 457 CE LYS B 25 -7.941 8.968 8.189 1.00 0.00 C ATOM 458 NZ LYS B 25 -8.389 8.577 9.553 1.00 0.00 N ATOM 0 H LYS B 25 -6.396 5.657 6.534 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.408 3.963 8.419 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.595 5.502 7.816 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.264 6.003 8.840 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.819 6.449 5.941 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.147 7.365 6.625 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.584 7.306 8.182 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.591 8.230 6.693 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -7.271 9.825 8.258 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -8.802 9.283 7.600 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -8.729 9.418 10.061 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -9.159 7.882 9.480 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -7.592 8.157 10.073 1.00 0.00 H new ATOM 472 N PHE B 26 -9.118 3.720 5.588 1.00 0.00 N ATOM 473 CA PHE B 26 -10.010 2.852 4.828 1.00 0.00 C ATOM 474 C PHE B 26 -9.353 2.406 3.532 1.00 0.00 C ATOM 475 O PHE B 26 -9.999 1.815 2.669 1.00 0.00 O ATOM 476 CB PHE B 26 -11.340 3.549 4.529 1.00 0.00 C ATOM 477 CG PHE B 26 -11.353 5.011 4.871 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.580 5.908 4.155 1.00 0.00 C ATOM 479 CD2 PHE B 26 -12.139 5.487 5.906 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.587 7.251 4.463 1.00 0.00 C ATOM 481 CE2 PHE B 26 -12.152 6.830 6.220 1.00 0.00 C ATOM 482 CZ PHE B 26 -11.375 7.716 5.498 1.00 0.00 C ATOM 0 H PHE B 26 -8.832 4.566 5.095 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.213 1.973 5.440 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.570 3.432 3.470 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -12.133 3.049 5.085 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.963 5.551 3.344 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.749 4.800 6.474 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -9.977 7.939 3.896 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.769 7.189 7.030 1.00 0.00 H new ATOM 0 HZ PHE B 26 -11.384 8.768 5.742 1.00 0.00 H new ATOM 492 N GLU B 27 -8.063 2.690 3.402 1.00 0.00 N ATOM 493 CA GLU B 27 -7.319 2.316 2.209 1.00 0.00 C ATOM 494 C GLU B 27 -7.014 0.825 2.202 1.00 0.00 C ATOM 495 O GLU B 27 -6.255 0.334 1.369 1.00 0.00 O ATOM 496 CB GLU B 27 -6.036 3.127 2.114 1.00 0.00 C ATOM 497 CG GLU B 27 -6.148 4.297 1.162 1.00 0.00 C ATOM 498 CD GLU B 27 -4.978 4.373 0.204 1.00 0.00 C ATOM 499 OE1 GLU B 27 -4.352 3.323 -0.055 1.00 0.00 O ATOM 500 OE2 GLU B 27 -4.687 5.482 -0.291 1.00 0.00 O ATOM 0 H GLU B 27 -7.512 3.178 4.108 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.936 2.535 1.337 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.771 3.496 3.105 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.224 2.477 1.788 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -7.075 4.213 0.594 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -6.207 5.223 1.734 1.00 0.00 H new ATOM 507 N GLU B 28 -7.637 0.114 3.126 1.00 0.00 N ATOM 508 CA GLU B 28 -7.481 -1.324 3.232 1.00 0.00 C ATOM 509 C GLU B 28 -8.845 -1.971 3.057 1.00 0.00 C ATOM 510 O GLU B 28 -8.980 -3.194 3.042 1.00 0.00 O ATOM 511 CB GLU B 28 -6.876 -1.699 4.585 1.00 0.00 C ATOM 512 CG GLU B 28 -5.447 -1.215 4.760 1.00 0.00 C ATOM 513 CD GLU B 28 -4.425 -2.228 4.280 1.00 0.00 C ATOM 514 OE1 GLU B 28 -4.559 -3.419 4.632 1.00 0.00 O ATOM 515 OE2 GLU B 28 -3.491 -1.831 3.552 1.00 0.00 O ATOM 0 H GLU B 28 -8.264 0.518 3.822 1.00 0.00 H new ATOM 0 HA GLU B 28 -6.803 -1.681 2.457 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -7.494 -1.281 5.380 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -6.901 -2.783 4.699 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.314 -0.282 4.212 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -5.268 -0.995 5.812 1.00 0.00 H new ATOM 522 N GLU B 29 -9.854 -1.112 2.926 1.00 0.00 N ATOM 523 CA GLU B 29 -11.231 -1.545 2.750 1.00 0.00 C ATOM 524 C GLU B 29 -11.805 -1.016 1.437 1.00 0.00 C ATOM 525 O GLU B 29 -12.064 -1.780 0.508 1.00 0.00 O ATOM 526 CB GLU B 29 -12.088 -1.058 3.922 1.00 0.00 C ATOM 527 CG GLU B 29 -11.411 -1.198 5.278 1.00 0.00 C ATOM 528 CD GLU B 29 -11.038 -2.632 5.602 1.00 0.00 C ATOM 529 OE1 GLU B 29 -11.905 -3.519 5.458 1.00 0.00 O ATOM 530 OE2 GLU B 29 -9.878 -2.867 5.999 1.00 0.00 O ATOM 0 H GLU B 29 -9.736 -0.099 2.939 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.244 -2.634 2.720 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.345 -0.011 3.761 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.023 -1.618 3.934 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -10.513 -0.581 5.296 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -12.076 -0.816 6.053 1.00 0.00 H new ATOM 537 N ARG B 30 -12.017 0.300 1.377 1.00 0.00 N ATOM 538 CA ARG B 30 -12.581 0.934 0.187 1.00 0.00 C ATOM 539 C ARG B 30 -11.649 1.995 -0.398 1.00 0.00 C ATOM 540 O ARG B 30 -11.499 2.090 -1.616 1.00 0.00 O ATOM 541 CB ARG B 30 -13.937 1.560 0.532 1.00 0.00 C ATOM 542 CG ARG B 30 -14.072 3.018 0.113 1.00 0.00 C ATOM 543 CD ARG B 30 -14.986 3.786 1.052 1.00 0.00 C ATOM 544 NE ARG B 30 -16.243 3.082 1.295 1.00 0.00 N ATOM 545 CZ ARG B 30 -17.438 3.568 0.965 1.00 0.00 C ATOM 546 NH1 ARG B 30 -17.537 4.755 0.383 1.00 0.00 N ATOM 547 NH2 ARG B 30 -18.533 2.865 1.217 1.00 0.00 N ATOM 0 H ARG B 30 -11.807 0.946 2.138 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.709 0.162 -0.571 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.726 0.980 0.052 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -14.097 1.486 1.608 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -13.088 3.486 0.099 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -14.465 3.071 -0.902 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -14.474 3.951 2.000 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -15.197 4.768 0.629 1.00 0.00 H new ATOM 0 HE ARG B 30 -16.203 2.166 1.743 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -16.696 5.299 0.187 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -18.454 5.125 0.131 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -18.461 1.951 1.664 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -19.448 3.238 0.964 1.00 0.00 H new ATOM 561 N ALA B 31 -11.052 2.810 0.472 1.00 0.00 N ATOM 562 CA ALA B 31 -10.163 3.889 0.039 1.00 0.00 C ATOM 563 C ALA B 31 -9.023 3.397 -0.842 1.00 0.00 C ATOM 564 O ALA B 31 -8.199 4.191 -1.287 1.00 0.00 O ATOM 565 CB ALA B 31 -9.593 4.627 1.229 1.00 0.00 C ATOM 0 H ALA B 31 -11.168 2.743 1.483 1.00 0.00 H new ATOM 0 HA ALA B 31 -10.776 4.565 -0.557 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.936 5.424 0.882 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -10.406 5.056 1.814 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -9.026 3.933 1.850 1.00 0.00 H new ATOM 571 N ARG B 32 -8.976 2.104 -1.103 1.00 0.00 N ATOM 572 CA ARG B 32 -7.931 1.548 -1.946 1.00 0.00 C ATOM 573 C ARG B 32 -8.471 1.236 -3.320 1.00 0.00 C ATOM 574 O ARG B 32 -7.874 1.605 -4.328 1.00 0.00 O ATOM 575 CB ARG B 32 -7.355 0.281 -1.337 1.00 0.00 C ATOM 576 CG ARG B 32 -5.880 0.088 -1.633 1.00 0.00 C ATOM 577 CD ARG B 32 -5.623 0.142 -3.128 1.00 0.00 C ATOM 578 NE ARG B 32 -5.697 -1.181 -3.745 1.00 0.00 N ATOM 579 CZ ARG B 32 -4.705 -2.067 -3.715 1.00 0.00 C ATOM 580 NH1 ARG B 32 -3.566 -1.773 -3.102 1.00 0.00 N ATOM 581 NH2 ARG B 32 -4.853 -3.250 -4.297 1.00 0.00 N ATOM 0 H ARG B 32 -9.645 1.421 -0.746 1.00 0.00 H new ATOM 0 HA ARG B 32 -7.140 2.294 -2.026 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.501 0.307 -0.257 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -7.909 -0.579 -1.713 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -5.299 0.861 -1.131 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.546 -0.871 -1.236 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -6.352 0.802 -3.597 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -4.639 0.573 -3.311 1.00 0.00 H new ATOM 0 HE ARG B 32 -6.558 -1.440 -4.226 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -3.449 -0.865 -2.652 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -2.807 -2.455 -3.081 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -5.728 -3.481 -4.768 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -4.092 -3.929 -4.274 1.00 0.00 H new ATOM 595 N ALA B 33 -9.601 0.556 -3.361 1.00 0.00 N ATOM 596 CA ALA B 33 -10.207 0.214 -4.632 1.00 0.00 C ATOM 597 C ALA B 33 -10.441 1.477 -5.443 1.00 0.00 C ATOM 598 O ALA B 33 -10.672 1.426 -6.651 1.00 0.00 O ATOM 599 CB ALA B 33 -11.477 -0.574 -4.422 1.00 0.00 C ATOM 0 H ALA B 33 -10.112 0.233 -2.539 1.00 0.00 H new ATOM 0 HA ALA B 33 -9.530 -0.426 -5.198 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -11.916 -0.821 -5.389 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -11.250 -1.493 -3.881 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -12.183 0.022 -3.844 1.00 0.00 H new ATOM 605 N LYS B 34 -10.313 2.614 -4.765 1.00 0.00 N ATOM 606 CA LYS B 34 -10.437 3.910 -5.407 1.00 0.00 C ATOM 607 C LYS B 34 -9.386 3.982 -6.494 1.00 0.00 C ATOM 608 O LYS B 34 -9.620 4.460 -7.604 1.00 0.00 O ATOM 609 CB LYS B 34 -10.205 5.027 -4.380 1.00 0.00 C ATOM 610 CG LYS B 34 -10.821 4.743 -3.028 1.00 0.00 C ATOM 611 CD LYS B 34 -12.329 4.603 -3.120 1.00 0.00 C ATOM 612 CE LYS B 34 -13.014 5.960 -3.162 1.00 0.00 C ATOM 613 NZ LYS B 34 -14.168 5.970 -4.103 1.00 0.00 N ATOM 0 H LYS B 34 -10.122 2.659 -3.764 1.00 0.00 H new ATOM 0 HA LYS B 34 -11.434 4.036 -5.828 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -9.133 5.179 -4.257 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -10.616 5.958 -4.769 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -10.394 3.828 -2.618 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -10.571 5.548 -2.337 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -12.589 4.036 -4.014 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -12.696 4.036 -2.264 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -13.358 6.224 -2.162 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -12.294 6.721 -3.462 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -14.608 6.912 -4.103 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -13.836 5.743 -5.062 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -14.867 5.261 -3.802 1.00 0.00 H new ATOM 627 N TRP B 35 -8.223 3.465 -6.133 1.00 0.00 N ATOM 628 CA TRP B 35 -7.071 3.398 -7.011 1.00 0.00 C ATOM 629 C TRP B 35 -7.234 2.252 -8.000 1.00 0.00 C ATOM 630 O TRP B 35 -6.814 2.340 -9.153 1.00 0.00 O ATOM 631 CB TRP B 35 -5.813 3.179 -6.170 1.00 0.00 C ATOM 632 CG TRP B 35 -5.857 3.851 -4.838 1.00 0.00 C ATOM 633 CD1 TRP B 35 -5.359 3.352 -3.676 1.00 0.00 C ATOM 634 CD2 TRP B 35 -6.441 5.121 -4.509 1.00 0.00 C ATOM 635 NE1 TRP B 35 -5.583 4.222 -2.652 1.00 0.00 N ATOM 636 CE2 TRP B 35 -6.245 5.315 -3.133 1.00 0.00 C ATOM 637 CE3 TRP B 35 -7.105 6.111 -5.236 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -6.686 6.446 -2.469 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -7.548 7.241 -4.574 1.00 0.00 C ATOM 640 CH2 TRP B 35 -7.337 7.400 -3.199 1.00 0.00 C ATOM 0 H TRP B 35 -8.052 3.074 -5.206 1.00 0.00 H new ATOM 0 HA TRP B 35 -6.984 4.332 -7.567 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -5.667 2.109 -6.023 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -4.948 3.545 -6.723 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -4.857 2.401 -3.578 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -5.301 4.080 -1.682 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -7.270 5.996 -6.297 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -6.521 6.571 -1.409 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -8.064 8.013 -5.126 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -7.695 8.292 -2.707 1.00 0.00 H new ATOM 651 N ASP B 36 -7.849 1.175 -7.520 1.00 0.00 N ATOM 652 CA ASP B 36 -8.086 -0.015 -8.328 1.00 0.00 C ATOM 653 C ASP B 36 -8.751 0.340 -9.655 1.00 0.00 C ATOM 654 O ASP B 36 -9.848 0.935 -9.625 1.00 0.00 O ATOM 655 CB ASP B 36 -8.958 -1.000 -7.553 1.00 0.00 C ATOM 656 CG ASP B 36 -8.264 -2.328 -7.320 1.00 0.00 C ATOM 657 OD1 ASP B 36 -8.167 -3.123 -8.278 1.00 0.00 O ATOM 658 OD2 ASP B 36 -7.818 -2.572 -6.179 1.00 0.00 O ATOM 659 OXT ASP B 36 -8.168 0.019 -10.712 1.00 0.00 O ATOM 0 H ASP B 36 -8.196 1.103 -6.563 1.00 0.00 H new ATOM 0 HA ASP B 36 -7.123 -0.476 -8.547 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -9.230 -0.562 -6.593 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -9.885 -1.169 -8.101 1.00 0.00 H new TER 664 ASP B 36