USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 223 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 26 ASN : amide:sc= -3.05! C(o=-1.8!,f=-3.6!) USER MOD Set 1.2: A 29 THR OG1 : rot -85:sc= 1.21 USER MOD Set 2.1: A 13 LYS NZ :NH3+ 169:sc= 0.235 (180deg=0.019) USER MOD Set 2.2: A 24 TYR OH : rot 180:sc= 0.129 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -80:sc= 1.26 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -150:sc= 0.0535 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.102 USER MOD Single : A 27 HIS : no HD1:sc= -3.54! C(o=-3.5!,f=-6.3!) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.222 F(o=-1.3!,f=-0.22) USER MOD Single : A 32 SER OG : rot 180:sc= -0.947 USER MOD Single : A 33 GLN :FLIP amide:sc= -0.943 F(o=-2.7!,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 8.269 3.702 0.220 1.00 15.00 N ATOM 58 CA TRP A 11 6.909 3.415 -0.217 1.00 15.00 C ATOM 59 C TRP A 11 6.902 2.836 -1.633 1.00 15.00 C ATOM 60 O TRP A 11 7.177 3.534 -2.608 1.00 15.00 O ATOM 61 CB TRP A 11 6.040 4.682 -0.154 1.00 15.00 C ATOM 62 CG TRP A 11 5.683 5.116 1.247 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.513 5.673 2.178 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.396 5.039 1.868 1.00 15.00 C ATOM 65 NE1 TRP A 11 5.822 5.939 3.334 1.00 15.00 N ATOM 66 CE2 TRP A 11 4.522 5.561 3.170 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.151 4.579 1.453 1.00 15.00 C ATOM 68 CZ2 TRP A 11 3.449 5.632 4.053 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.085 4.649 2.330 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.240 5.172 3.618 1.00 15.00 C ATOM 0 HA TRP A 11 6.488 2.671 0.460 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.567 5.496 -0.652 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.121 4.508 -0.714 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.563 5.875 2.026 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.217 6.352 4.179 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.019 4.173 0.461 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 3.569 6.037 5.047 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.115 4.294 2.015 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.388 5.213 4.280 1.00 15.00 H new ATOM 81 N GLU A 12 6.601 1.551 -1.718 1.00 15.00 N ATOM 82 CA GLU A 12 6.504 0.835 -2.980 1.00 15.00 C ATOM 83 C GLU A 12 5.078 0.925 -3.491 1.00 15.00 C ATOM 84 O GLU A 12 4.136 0.906 -2.699 1.00 15.00 O ATOM 85 CB GLU A 12 6.824 -0.648 -2.774 1.00 15.00 C ATOM 86 CG GLU A 12 8.024 -0.925 -1.887 1.00 15.00 C ATOM 87 CD GLU A 12 9.344 -0.563 -2.527 1.00 15.00 C ATOM 88 OE1 GLU A 12 9.410 -0.471 -3.770 1.00 15.00 O ATOM 89 OE2 GLU A 12 10.336 -0.406 -1.784 1.00 15.00 O1- ATOM 0 H GLU A 12 6.415 0.968 -0.902 1.00 15.00 H new ATOM 0 HA GLU A 12 7.208 1.277 -3.685 1.00 15.00 H new ATOM 0 HB2 GLU A 12 5.951 -1.137 -2.342 1.00 15.00 H new ATOM 0 HB3 GLU A 12 6.997 -1.106 -3.748 1.00 15.00 H new ATOM 0 HG2 GLU A 12 7.915 -0.367 -0.957 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.035 -1.983 -1.624 1.00 15.00 H new ATOM 96 N LYS A 13 4.897 0.989 -4.792 1.00 15.00 N ATOM 97 CA LYS A 13 3.560 0.889 -5.337 1.00 15.00 C ATOM 98 C LYS A 13 3.272 -0.553 -5.717 1.00 15.00 C ATOM 99 O LYS A 13 3.725 -1.055 -6.747 1.00 15.00 O ATOM 100 CB LYS A 13 3.350 1.842 -6.507 1.00 15.00 C ATOM 101 CG LYS A 13 3.481 3.294 -6.093 1.00 15.00 C ATOM 102 CD LYS A 13 2.473 4.181 -6.799 1.00 15.00 C ATOM 103 CE LYS A 13 1.040 3.815 -6.437 1.00 15.00 C ATOM 104 NZ LYS A 13 0.051 4.668 -7.157 1.00 15.00 N1+ ATOM 0 H LYS A 13 5.641 1.107 -5.480 1.00 15.00 H new ATOM 0 HA LYS A 13 2.847 1.193 -4.570 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.078 1.622 -7.288 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.362 1.676 -6.936 1.00 15.00 H new ATOM 0 HG2 LYS A 13 3.344 3.377 -5.015 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.489 3.644 -6.314 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.659 5.222 -6.536 1.00 15.00 H new ATOM 0 HD3 LYS A 13 2.608 4.096 -7.877 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.860 2.767 -6.679 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.898 3.923 -5.362 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 -0.903 4.274 -7.033 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 0.080 5.633 -6.771 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 0.286 4.693 -8.170 1.00 15.00 H new ATOM 118 N ARG A 14 2.556 -1.216 -4.832 1.00 15.00 N ATOM 119 CA ARG A 14 2.278 -2.634 -4.942 1.00 15.00 C ATOM 120 C ARG A 14 0.843 -2.842 -5.410 1.00 15.00 C ATOM 121 O ARG A 14 -0.031 -2.023 -5.125 1.00 15.00 O ATOM 122 CB ARG A 14 2.508 -3.302 -3.581 1.00 15.00 C ATOM 123 CG ARG A 14 2.411 -4.822 -3.594 1.00 15.00 C ATOM 124 CD ARG A 14 3.730 -5.476 -3.987 1.00 15.00 C ATOM 125 NE ARG A 14 4.130 -5.184 -5.366 1.00 15.00 N ATOM 126 CZ ARG A 14 5.145 -5.790 -5.986 1.00 15.00 C ATOM 127 NH1 ARG A 14 5.864 -6.705 -5.351 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 5.445 -5.475 -7.238 1.00 15.00 N ATOM 0 H ARG A 14 2.146 -0.780 -4.006 1.00 15.00 H new ATOM 0 HA ARG A 14 2.947 -3.087 -5.674 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.494 -3.017 -3.214 1.00 15.00 H new ATOM 0 HB3 ARG A 14 1.779 -2.911 -2.872 1.00 15.00 H new ATOM 0 HG2 ARG A 14 2.112 -5.174 -2.607 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.632 -5.129 -4.292 1.00 15.00 H new ATOM 0 HD2 ARG A 14 4.513 -5.137 -3.309 1.00 15.00 H new ATOM 0 HD3 ARG A 14 3.645 -6.555 -3.861 1.00 15.00 H new ATOM 0 HE ARG A 14 3.603 -4.478 -5.881 1.00 15.00 H new ATOM 0 HH11 ARG A 14 5.642 -6.948 -4.385 1.00 15.00 H new ATOM 0 HH12 ARG A 14 6.639 -7.166 -5.828 1.00 15.00 H new ATOM 0 HH21 ARG A 14 4.900 -4.768 -7.731 1.00 15.00 H new ATOM 0 HH22 ARG A 14 6.221 -5.940 -7.709 1.00 15.00 H new ATOM 142 N MET A 15 0.597 -3.932 -6.117 1.00 15.00 N ATOM 143 CA MET A 15 -0.733 -4.199 -6.637 1.00 15.00 C ATOM 144 C MET A 15 -1.555 -4.992 -5.623 1.00 15.00 C ATOM 145 O MET A 15 -1.130 -6.034 -5.125 1.00 15.00 O ATOM 146 CB MET A 15 -0.647 -4.957 -7.966 1.00 15.00 C ATOM 147 CG MET A 15 0.083 -6.289 -7.880 1.00 15.00 C ATOM 148 SD MET A 15 0.279 -7.076 -9.491 1.00 15.00 S ATOM 149 CE MET A 15 1.091 -8.600 -9.023 1.00 15.00 C ATOM 0 H MET A 15 1.295 -4.641 -6.343 1.00 15.00 H new ATOM 0 HA MET A 15 -1.231 -3.246 -6.815 1.00 15.00 H new ATOM 0 HB2 MET A 15 -1.657 -5.133 -8.337 1.00 15.00 H new ATOM 0 HB3 MET A 15 -0.143 -4.326 -8.699 1.00 15.00 H new ATOM 0 HG2 MET A 15 1.065 -6.133 -7.434 1.00 15.00 H new ATOM 0 HG3 MET A 15 -0.466 -6.958 -7.217 1.00 15.00 H new ATOM 0 HE1 MET A 15 1.281 -9.199 -9.913 1.00 15.00 H new ATOM 0 HE2 MET A 15 2.036 -8.372 -8.531 1.00 15.00 H new ATOM 0 HE3 MET A 15 0.451 -9.158 -8.340 1.00 15.00 H new ATOM 159 N SER A 16 -2.729 -4.466 -5.322 1.00 15.00 N ATOM 160 CA SER A 16 -3.626 -5.039 -4.339 1.00 15.00 C ATOM 161 C SER A 16 -4.563 -6.036 -4.992 1.00 15.00 C ATOM 162 O SER A 16 -5.011 -5.827 -6.129 1.00 15.00 O ATOM 163 CB SER A 16 -4.427 -3.932 -3.663 1.00 15.00 C ATOM 164 OG SER A 16 -5.001 -3.064 -4.620 1.00 15.00 O ATOM 0 H SER A 16 -3.089 -3.618 -5.760 1.00 15.00 H new ATOM 0 HA SER A 16 -3.034 -5.562 -3.588 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.212 -4.371 -3.048 1.00 15.00 H new ATOM 0 HB3 SER A 16 -3.778 -3.365 -2.995 1.00 15.00 H new ATOM 0 HG SER A 16 -4.324 -2.428 -4.932 1.00 15.00 H new ATOM 170 N ARG A 17 -4.941 -7.031 -4.196 1.00 15.00 N ATOM 171 CA ARG A 17 -5.519 -8.281 -4.670 1.00 15.00 C ATOM 172 C ARG A 17 -6.927 -8.128 -5.246 1.00 15.00 C ATOM 173 O ARG A 17 -7.211 -8.638 -6.326 1.00 15.00 O ATOM 174 CB ARG A 17 -5.554 -9.262 -3.493 1.00 15.00 C ATOM 175 CG ARG A 17 -6.296 -10.557 -3.775 1.00 15.00 C ATOM 176 CD ARG A 17 -6.419 -11.411 -2.525 1.00 15.00 C ATOM 177 NE ARG A 17 -7.149 -12.651 -2.778 1.00 15.00 N ATOM 178 CZ ARG A 17 -7.808 -13.335 -1.843 1.00 15.00 C ATOM 179 NH1 ARG A 17 -7.823 -12.918 -0.585 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -8.439 -14.450 -2.168 1.00 15.00 N ATOM 0 H ARG A 17 -4.851 -6.988 -3.181 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.895 -8.644 -5.487 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.530 -9.500 -3.204 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -6.020 -8.769 -2.639 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -7.290 -10.331 -4.162 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -5.772 -11.117 -4.549 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -5.424 -11.647 -2.148 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -6.928 -10.843 -1.747 1.00 15.00 H new ATOM 0 HE ARG A 17 -7.155 -13.016 -3.730 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -7.327 -12.066 -0.324 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -8.331 -13.449 0.122 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -8.420 -14.784 -3.132 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -8.944 -14.976 -1.455 1.00 15.00 H new ATOM 194 N SER A 18 -7.796 -7.433 -4.532 1.00 15.00 N ATOM 195 CA SER A 18 -9.212 -7.424 -4.871 1.00 15.00 C ATOM 196 C SER A 18 -9.486 -6.666 -6.169 1.00 15.00 C ATOM 197 O SER A 18 -9.898 -7.259 -7.167 1.00 15.00 O ATOM 198 CB SER A 18 -10.008 -6.811 -3.718 1.00 15.00 C ATOM 199 OG SER A 18 -9.667 -7.431 -2.488 1.00 15.00 O ATOM 0 H SER A 18 -7.550 -6.870 -3.718 1.00 15.00 H new ATOM 0 HA SER A 18 -9.528 -8.455 -5.030 1.00 15.00 H new ATOM 0 HB2 SER A 18 -9.808 -5.741 -3.660 1.00 15.00 H new ATOM 0 HB3 SER A 18 -11.076 -6.926 -3.905 1.00 15.00 H new ATOM 0 HG SER A 18 -10.185 -7.025 -1.762 1.00 15.00 H new ATOM 205 N SER A 19 -9.243 -5.368 -6.162 1.00 15.00 N ATOM 206 CA SER A 19 -9.571 -4.523 -7.297 1.00 15.00 C ATOM 207 C SER A 19 -8.418 -4.423 -8.299 1.00 15.00 C ATOM 208 O SER A 19 -8.588 -3.883 -9.393 1.00 15.00 O ATOM 209 CB SER A 19 -9.972 -3.142 -6.796 1.00 15.00 C ATOM 210 OG SER A 19 -9.170 -2.752 -5.695 1.00 15.00 O ATOM 0 H SER A 19 -8.817 -4.873 -5.378 1.00 15.00 H new ATOM 0 HA SER A 19 -10.406 -4.979 -7.829 1.00 15.00 H new ATOM 0 HB2 SER A 19 -9.870 -2.415 -7.601 1.00 15.00 H new ATOM 0 HB3 SER A 19 -11.022 -3.148 -6.503 1.00 15.00 H new ATOM 0 HG SER A 19 -9.686 -2.161 -5.107 1.00 15.00 H new ATOM 216 N GLY A 20 -7.247 -4.923 -7.919 1.00 15.00 N ATOM 217 CA GLY A 20 -6.081 -4.790 -8.772 1.00 15.00 C ATOM 218 C GLY A 20 -5.611 -3.355 -8.822 1.00 15.00 C ATOM 219 O GLY A 20 -5.517 -2.752 -9.892 1.00 15.00 O ATOM 0 H GLY A 20 -7.085 -5.415 -7.041 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -5.279 -5.427 -8.400 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -6.320 -5.134 -9.778 1.00 15.00 H new ATOM 223 N ARG A 21 -5.308 -2.810 -7.657 1.00 15.00 N ATOM 224 CA ARG A 21 -5.034 -1.369 -7.534 1.00 15.00 C ATOM 225 C ARG A 21 -3.657 -1.100 -6.952 1.00 15.00 C ATOM 226 O ARG A 21 -3.179 -1.853 -6.123 1.00 15.00 O ATOM 227 CB ARG A 21 -6.091 -0.687 -6.664 1.00 15.00 C ATOM 228 CG ARG A 21 -7.430 -0.516 -7.355 1.00 15.00 C ATOM 229 CD ARG A 21 -8.406 0.279 -6.502 1.00 15.00 C ATOM 230 NE ARG A 21 -7.881 1.600 -6.148 1.00 15.00 N ATOM 231 CZ ARG A 21 -8.555 2.740 -6.312 1.00 15.00 C ATOM 232 NH1 ARG A 21 -9.757 2.735 -6.872 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -8.018 3.892 -5.929 1.00 15.00 N ATOM 0 H ARG A 21 -5.243 -3.330 -6.782 1.00 15.00 H new ATOM 0 HA ARG A 21 -5.068 -0.956 -8.542 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -6.233 -1.271 -5.755 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.722 0.292 -6.359 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -7.285 -0.010 -8.309 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -7.854 -1.496 -7.575 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -9.346 0.396 -7.041 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -8.628 -0.278 -5.592 1.00 15.00 H new ATOM 0 HE ARG A 21 -6.943 1.652 -5.752 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -10.172 1.856 -7.181 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -10.266 3.610 -6.994 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -7.089 3.907 -5.509 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -8.535 4.762 -6.055 1.00 15.00 H new ATOM 247 N VAL A 22 -3.050 0.014 -7.322 1.00 15.00 N ATOM 248 CA VAL A 22 -1.707 0.320 -6.847 1.00 15.00 C ATOM 249 C VAL A 22 -1.758 1.092 -5.538 1.00 15.00 C ATOM 250 O VAL A 22 -1.881 2.319 -5.509 1.00 15.00 O ATOM 251 CB VAL A 22 -0.886 1.124 -7.877 1.00 15.00 C ATOM 252 CG1 VAL A 22 -0.229 0.188 -8.881 1.00 15.00 C ATOM 253 CG2 VAL A 22 -1.772 2.132 -8.596 1.00 15.00 C ATOM 0 H VAL A 22 -3.457 0.715 -7.941 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.212 -0.638 -6.692 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.105 1.667 -7.345 1.00 15.00 H new ATOM 0 HG11 VAL A 22 0.346 0.771 -9.600 1.00 15.00 H new ATOM 0 HG12 VAL A 22 0.435 -0.499 -8.357 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -0.997 -0.380 -9.406 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.176 2.690 -9.318 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -2.574 1.607 -9.115 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.201 2.822 -7.870 1.00 15.00 H new ATOM 263 N TYR A 23 -1.672 0.334 -4.462 1.00 15.00 N ATOM 264 CA TYR A 23 -1.697 0.872 -3.118 1.00 15.00 C ATOM 265 C TYR A 23 -0.273 1.183 -2.681 1.00 15.00 C ATOM 266 O TYR A 23 0.678 0.528 -3.119 1.00 15.00 O ATOM 267 CB TYR A 23 -2.367 -0.105 -2.141 1.00 15.00 C ATOM 268 CG TYR A 23 -1.525 -1.298 -1.745 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.477 -2.435 -2.537 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.787 -1.287 -0.569 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.714 -3.528 -2.170 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.024 -2.375 -0.197 1.00 15.00 C ATOM 273 CZ TYR A 23 0.010 -3.491 -1.000 1.00 15.00 C ATOM 274 OH TYR A 23 0.769 -4.578 -0.629 1.00 15.00 O ATOM 0 H TYR A 23 -1.582 -0.681 -4.498 1.00 15.00 H new ATOM 0 HA TYR A 23 -2.287 1.789 -3.113 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.643 0.441 -1.239 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.292 -0.466 -2.590 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.045 -2.467 -3.455 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.810 -0.413 0.065 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.686 -4.406 -2.798 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.544 -2.350 0.721 1.00 15.00 H new ATOM 0 HH TYR A 23 1.218 -4.389 0.221 1.00 15.00 H new ATOM 284 N TYR A 24 -0.126 2.168 -1.822 1.00 15.00 N ATOM 285 CA TYR A 24 1.181 2.611 -1.394 1.00 15.00 C ATOM 286 C TYR A 24 1.614 1.808 -0.165 1.00 15.00 C ATOM 287 O TYR A 24 1.013 1.909 0.905 1.00 15.00 O ATOM 288 CB TYR A 24 1.138 4.103 -1.058 1.00 15.00 C ATOM 289 CG TYR A 24 0.875 4.994 -2.247 1.00 15.00 C ATOM 290 CD1 TYR A 24 1.907 5.338 -3.109 1.00 15.00 C ATOM 291 CD2 TYR A 24 -0.397 5.493 -2.510 1.00 15.00 C ATOM 292 CE1 TYR A 24 1.682 6.152 -4.194 1.00 15.00 C ATOM 293 CE2 TYR A 24 -0.629 6.305 -3.601 1.00 15.00 C ATOM 294 CZ TYR A 24 0.413 6.633 -4.437 1.00 15.00 C ATOM 295 OH TYR A 24 0.187 7.433 -5.532 1.00 15.00 O ATOM 0 H TYR A 24 -0.903 2.680 -1.404 1.00 15.00 H new ATOM 0 HA TYR A 24 1.900 2.452 -2.198 1.00 15.00 H new ATOM 0 HB2 TYR A 24 0.363 4.274 -0.311 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.087 4.390 -0.605 1.00 15.00 H new ATOM 0 HD1 TYR A 24 2.902 4.961 -2.925 1.00 15.00 H new ATOM 0 HD2 TYR A 24 -1.214 5.241 -1.851 1.00 15.00 H new ATOM 0 HE1 TYR A 24 2.496 6.414 -4.853 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -1.622 6.681 -3.797 1.00 15.00 H new ATOM 0 HH TYR A 24 -0.759 7.687 -5.562 1.00 15.00 H new ATOM 305 N PHE A 25 2.636 0.988 -0.344 1.00 15.00 N ATOM 306 CA PHE A 25 3.098 0.064 0.686 1.00 15.00 C ATOM 307 C PHE A 25 4.402 0.555 1.325 1.00 15.00 C ATOM 308 O PHE A 25 5.401 0.729 0.645 1.00 15.00 O ATOM 309 CB PHE A 25 3.301 -1.328 0.061 1.00 15.00 C ATOM 310 CG PHE A 25 4.138 -2.248 0.896 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.586 -2.987 1.930 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.494 -2.343 0.661 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.379 -3.800 2.712 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.289 -3.143 1.440 1.00 15.00 C ATOM 315 CZ PHE A 25 5.740 -3.871 2.465 1.00 15.00 C ATOM 0 H PHE A 25 3.173 0.942 -1.210 1.00 15.00 H new ATOM 0 HA PHE A 25 2.345 0.008 1.472 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.327 -1.788 -0.104 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.769 -1.213 -0.917 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.526 -2.926 2.125 1.00 15.00 H new ATOM 0 HD2 PHE A 25 5.935 -1.779 -0.148 1.00 15.00 H new ATOM 0 HE1 PHE A 25 3.941 -4.378 3.512 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.350 -3.200 1.246 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.369 -4.499 3.079 1.00 15.00 H new ATOM 325 N ASN A 26 4.408 0.749 2.630 1.00 15.00 N ATOM 326 CA ASN A 26 5.608 1.213 3.318 1.00 15.00 C ATOM 327 C ASN A 26 6.156 0.121 4.230 1.00 15.00 C ATOM 328 O ASN A 26 5.488 -0.298 5.164 1.00 15.00 O ATOM 329 CB ASN A 26 5.290 2.463 4.131 1.00 15.00 C ATOM 330 CG ASN A 26 6.514 3.076 4.780 1.00 15.00 C ATOM 331 OD1 ASN A 26 6.448 3.580 5.900 1.00 15.00 O ATOM 332 ND2 ASN A 26 7.633 3.068 4.071 1.00 15.00 N ATOM 0 H ASN A 26 3.603 0.595 3.236 1.00 15.00 H new ATOM 0 HA ASN A 26 6.366 1.455 2.573 1.00 15.00 H new ATOM 0 HB2 ASN A 26 4.822 3.202 3.481 1.00 15.00 H new ATOM 0 HB3 ASN A 26 4.564 2.212 4.904 1.00 15.00 H new ATOM 0 HD21 ASN A 26 8.480 3.490 4.451 1.00 15.00 H new ATOM 0 HD22 ASN A 26 7.647 2.640 3.145 1.00 15.00 H new ATOM 339 N HIS A 27 7.378 -0.341 3.974 1.00 15.00 N ATOM 340 CA HIS A 27 7.925 -1.459 4.749 1.00 15.00 C ATOM 341 C HIS A 27 8.763 -1.019 5.941 1.00 15.00 C ATOM 342 O HIS A 27 9.146 -1.857 6.754 1.00 15.00 O ATOM 343 CB HIS A 27 8.730 -2.446 3.888 1.00 15.00 C ATOM 344 CG HIS A 27 9.448 -1.842 2.724 1.00 15.00 C ATOM 345 ND1 HIS A 27 10.641 -1.161 2.821 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.116 -1.834 1.423 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.010 -0.755 1.621 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.100 -1.151 0.754 1.00 15.00 N ATOM 0 H HIS A 27 7.998 0.029 3.254 1.00 15.00 H new ATOM 0 HA HIS A 27 7.044 -1.974 5.133 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.460 -2.946 4.525 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.052 -3.215 3.516 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.237 -2.282 0.984 1.00 15.00 H new ATOM 0 HE1 HIS A 27 11.904 -0.195 1.389 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.123 -0.978 -0.251 1.00 15.00 H new ATOM 357 N ILE A 28 9.051 0.271 6.075 1.00 15.00 N ATOM 358 CA ILE A 28 9.763 0.725 7.266 1.00 15.00 C ATOM 359 C ILE A 28 8.826 0.640 8.470 1.00 15.00 C ATOM 360 O ILE A 28 9.210 0.189 9.547 1.00 15.00 O ATOM 361 CB ILE A 28 10.344 2.159 7.139 1.00 15.00 C ATOM 362 CG1 ILE A 28 9.239 3.204 6.973 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.314 2.229 5.970 1.00 15.00 C ATOM 364 CD1 ILE A 28 9.705 4.629 7.190 1.00 15.00 C ATOM 0 H ILE A 28 8.813 0.999 5.401 1.00 15.00 H new ATOM 0 HA ILE A 28 10.622 0.066 7.396 1.00 15.00 H new ATOM 0 HB ILE A 28 10.877 2.385 8.063 1.00 15.00 H new ATOM 0 HG12 ILE A 28 8.819 3.118 5.971 1.00 15.00 H new ATOM 0 HG13 ILE A 28 8.435 2.984 7.676 1.00 15.00 H new ATOM 0 HG21 ILE A 28 11.715 3.239 5.890 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.131 1.526 6.132 1.00 15.00 H new ATOM 0 HG23 ILE A 28 10.792 1.972 5.048 1.00 15.00 H new ATOM 0 HD11 ILE A 28 8.865 5.311 7.055 1.00 15.00 H new ATOM 0 HD12 ILE A 28 10.098 4.733 8.201 1.00 15.00 H new ATOM 0 HD13 ILE A 28 10.487 4.870 6.470 1.00 15.00 H new ATOM 376 N THR A 29 7.584 1.061 8.260 1.00 15.00 N ATOM 377 CA THR A 29 6.539 0.934 9.262 1.00 15.00 C ATOM 378 C THR A 29 5.806 -0.394 9.101 1.00 15.00 C ATOM 379 O THR A 29 5.122 -0.853 10.018 1.00 15.00 O ATOM 380 CB THR A 29 5.530 2.090 9.139 1.00 15.00 C ATOM 381 OG1 THR A 29 5.081 2.191 7.779 1.00 15.00 O ATOM 382 CG2 THR A 29 6.153 3.408 9.576 1.00 15.00 C ATOM 0 H THR A 29 7.276 1.499 7.392 1.00 15.00 H new ATOM 0 HA THR A 29 7.008 0.970 10.245 1.00 15.00 H new ATOM 0 HB THR A 29 4.683 1.881 9.792 1.00 15.00 H new ATOM 0 HG1 THR A 29 5.714 2.735 7.265 1.00 15.00 H new ATOM 0 HG21 THR A 29 5.418 4.207 9.479 1.00 15.00 H new ATOM 0 HG22 THR A 29 6.472 3.333 10.616 1.00 15.00 H new ATOM 0 HG23 THR A 29 7.015 3.629 8.947 1.00 15.00 H new ATOM 390 N ASN A 30 5.958 -0.990 7.913 1.00 15.00 N ATOM 391 CA ASN A 30 5.270 -2.233 7.538 1.00 15.00 C ATOM 392 C ASN A 30 3.777 -1.953 7.333 1.00 15.00 C ATOM 393 O ASN A 30 2.956 -2.867 7.268 1.00 15.00 O ATOM 394 CB ASN A 30 5.482 -3.325 8.601 1.00 15.00 C ATOM 395 CG ASN A 30 5.055 -4.707 8.129 1.00 15.00 C ATOM 396 OD1 ASN A 30 5.292 -5.008 6.859 1.00 15.00 O flip ATOM 397 ND2 ASN A 30 4.534 -5.505 8.909 1.00 15.00 N flip ATOM 0 H ASN A 30 6.565 -0.623 7.180 1.00 15.00 H new ATOM 0 HA ASN A 30 5.694 -2.600 6.603 1.00 15.00 H new ATOM 0 HB2 ASN A 30 6.535 -3.352 8.881 1.00 15.00 H new ATOM 0 HB3 ASN A 30 4.921 -3.064 9.498 1.00 15.00 H new ATOM 0 HD21 ASN A 30 4.368 -5.236 9.879 1.00 15.00 H new ATOM 0 HD22 ASN A 30 4.268 -6.435 8.585 1.00 15.00 H new ATOM 404 N ALA A 31 3.444 -0.676 7.184 1.00 15.00 N ATOM 405 CA ALA A 31 2.068 -0.258 6.972 1.00 15.00 C ATOM 406 C ALA A 31 1.742 -0.220 5.484 1.00 15.00 C ATOM 407 O ALA A 31 2.613 0.023 4.650 1.00 15.00 O ATOM 408 CB ALA A 31 1.826 1.105 7.604 1.00 15.00 C ATOM 0 H ALA A 31 4.116 0.091 7.207 1.00 15.00 H new ATOM 0 HA ALA A 31 1.410 -0.984 7.449 1.00 15.00 H new ATOM 0 HB1 ALA A 31 0.791 1.405 7.437 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.019 1.049 8.675 1.00 15.00 H new ATOM 0 HB3 ALA A 31 2.494 1.839 7.153 1.00 15.00 H new ATOM 414 N SER A 32 0.488 -0.466 5.155 1.00 15.00 N ATOM 415 CA SER A 32 0.052 -0.488 3.769 1.00 15.00 C ATOM 416 C SER A 32 -1.175 0.400 3.583 1.00 15.00 C ATOM 417 O SER A 32 -2.204 0.194 4.225 1.00 15.00 O ATOM 418 CB SER A 32 -0.247 -1.926 3.354 1.00 15.00 C ATOM 419 OG SER A 32 0.923 -2.720 3.391 1.00 15.00 O ATOM 0 H SER A 32 -0.251 -0.655 5.832 1.00 15.00 H new ATOM 0 HA SER A 32 0.846 -0.096 3.134 1.00 15.00 H new ATOM 0 HB2 SER A 32 -1.000 -2.351 4.018 1.00 15.00 H new ATOM 0 HB3 SER A 32 -0.667 -1.938 2.348 1.00 15.00 H new ATOM 0 HG SER A 32 0.705 -3.637 3.122 1.00 15.00 H new ATOM 425 N GLN A 33 -1.062 1.386 2.704 1.00 15.00 N ATOM 426 CA GLN A 33 -2.116 2.374 2.533 1.00 15.00 C ATOM 427 C GLN A 33 -2.640 2.423 1.104 1.00 15.00 C ATOM 428 O GLN A 33 -1.937 2.834 0.190 1.00 15.00 O ATOM 429 CB GLN A 33 -1.607 3.759 2.926 1.00 15.00 C ATOM 430 CG GLN A 33 -1.322 3.914 4.413 1.00 15.00 C ATOM 431 CD GLN A 33 -1.042 5.352 4.810 1.00 15.00 C ATOM 432 OE1 GLN A 33 -1.631 6.297 4.088 1.00 15.00 O flip ATOM 433 NE2 GLN A 33 -0.302 5.613 5.757 1.00 15.00 N flip ATOM 0 H GLN A 33 -0.252 1.522 2.099 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.939 2.074 3.182 1.00 15.00 H new ATOM 0 HB2 GLN A 33 -0.695 3.972 2.368 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -2.345 4.504 2.628 1.00 15.00 H new ATOM 0 HG2 GLN A 33 -2.175 3.544 4.982 1.00 15.00 H new ATOM 0 HG3 GLN A 33 -0.466 3.294 4.681 1.00 15.00 H new ATOM 0 HE21 GLN A 33 0.132 4.858 6.288 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -0.123 6.584 6.012 1.00 15.00 H new ATOM 442 N TRP A 34 -3.881 1.998 0.918 1.00 15.00 N ATOM 443 CA TRP A 34 -4.566 2.174 -0.364 1.00 15.00 C ATOM 444 C TRP A 34 -4.880 3.643 -0.561 1.00 15.00 C ATOM 445 O TRP A 34 -4.964 4.147 -1.679 1.00 15.00 O ATOM 446 CB TRP A 34 -5.879 1.403 -0.388 1.00 15.00 C ATOM 447 CG TRP A 34 -5.734 -0.076 -0.278 1.00 15.00 C ATOM 448 CD1 TRP A 34 -4.954 -0.757 0.599 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.431 -1.062 -1.046 1.00 15.00 C ATOM 450 NE1 TRP A 34 -5.114 -2.099 0.418 1.00 15.00 N ATOM 451 CE2 TRP A 34 -6.014 -2.314 -0.579 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.363 -1.005 -2.080 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.494 -3.504 -1.100 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.845 -2.193 -2.605 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.408 -3.429 -2.113 1.00 15.00 C ATOM 0 H TRP A 34 -4.437 1.530 1.633 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.914 1.802 -1.155 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -6.506 1.755 0.431 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -6.404 1.635 -1.314 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -4.303 -0.303 1.332 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -4.634 -2.827 0.947 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.703 -0.055 -2.464 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.158 -4.457 -0.719 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.569 -2.165 -3.406 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.800 -4.339 -2.542 1.00 15.00 H new ATOM 466 N GLU A 35 -5.101 4.290 0.564 1.00 15.00 N ATOM 467 CA GLU A 35 -5.399 5.700 0.622 1.00 15.00 C ATOM 468 C GLU A 35 -4.075 6.456 0.800 1.00 15.00 C ATOM 469 O GLU A 35 -3.124 5.905 1.357 1.00 15.00 O ATOM 470 CB GLU A 35 -6.413 5.915 1.764 1.00 15.00 C ATOM 471 CG GLU A 35 -6.021 6.956 2.803 1.00 15.00 C ATOM 472 CD GLU A 35 -6.613 8.321 2.506 1.00 15.00 C ATOM 473 OE1 GLU A 35 -6.284 8.901 1.450 1.00 15.00 O ATOM 474 OE2 GLU A 35 -7.417 8.814 3.327 1.00 15.00 O1- ATOM 0 H GLU A 35 -5.077 3.840 1.479 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.858 6.086 -0.288 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -7.369 6.205 1.328 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.570 4.963 2.271 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -6.352 6.626 3.787 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -4.935 7.035 2.842 1.00 15.00 H new ATOM 481 N ARG A 36 -4.026 7.714 0.380 1.00 15.00 N ATOM 482 CA ARG A 36 -2.750 8.382 0.121 1.00 15.00 C ATOM 483 C ARG A 36 -1.970 8.664 1.409 1.00 15.00 C ATOM 484 O ARG A 36 -2.545 9.040 2.429 1.00 15.00 O ATOM 485 CB ARG A 36 -2.993 9.691 -0.635 1.00 15.00 C ATOM 486 CG ARG A 36 -3.675 9.496 -1.980 1.00 15.00 C ATOM 487 CD ARG A 36 -3.758 10.796 -2.770 1.00 15.00 C ATOM 488 NE ARG A 36 -4.480 11.848 -2.051 1.00 15.00 N ATOM 489 CZ ARG A 36 -5.768 12.136 -2.243 1.00 15.00 C ATOM 490 NH1 ARG A 36 -6.490 11.428 -3.103 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -6.323 13.142 -1.583 1.00 15.00 N ATOM 0 H ARG A 36 -4.849 8.293 0.211 1.00 15.00 H new ATOM 0 HA ARG A 36 -2.146 7.707 -0.486 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.605 10.350 -0.018 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -2.039 10.195 -0.790 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -3.127 8.753 -2.560 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -4.679 9.102 -1.824 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -2.750 11.143 -2.998 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -4.253 10.607 -3.723 1.00 15.00 H new ATOM 0 HE ARG A 36 -3.966 12.395 -1.360 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -6.060 10.661 -3.620 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -7.475 11.651 -3.247 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -5.765 13.693 -0.931 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -7.308 13.365 -1.727 1.00 15.00 H new ATOM 505 N PRO A 37 -0.626 8.495 1.356 1.00 15.00 N ATOM 506 CA PRO A 37 0.257 8.679 2.520 1.00 15.00 C ATOM 507 C PRO A 37 0.193 10.090 3.096 1.00 15.00 C ATOM 508 O PRO A 37 0.335 10.286 4.302 1.00 15.00 O ATOM 509 CB PRO A 37 1.664 8.411 1.969 1.00 15.00 C ATOM 510 CG PRO A 37 1.458 7.666 0.697 1.00 15.00 C ATOM 511 CD PRO A 37 0.134 8.112 0.153 1.00 15.00 C ATOM 0 HA PRO A 37 -0.034 8.018 3.336 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.201 9.343 1.795 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.257 7.828 2.674 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.259 7.878 -0.011 1.00 15.00 H new ATOM 0 HG3 PRO A 37 1.463 6.590 0.872 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.245 8.951 -0.534 1.00 15.00 H new ATOM 0 HD3 PRO A 37 -0.363 7.313 -0.397 1.00 15.00 H new