USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 152 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -172:sc= -1.21 (180deg=-1.51) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 176:sc= -0.226 USER MOD Single : A 5 LYS NZ :NH3+ -152:sc= -0.109 (180deg=-0.56) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -100:sc= 1.98 USER MOD Single : A 18 HIS : no HD1:sc= -0.304 X(o=-0.3,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.402 0.111 -1.384 1.00 71.15 N ATOM 2 CA MET A 1 2.828 0.408 -1.316 1.00 21.43 C ATOM 3 C MET A 1 3.614 -0.810 -0.841 1.00 24.24 C ATOM 4 O MET A 1 4.838 -0.760 -0.709 1.00 12.12 O ATOM 5 CB MET A 1 3.080 1.590 -0.378 1.00 22.31 C ATOM 6 CG MET A 1 4.280 2.434 -0.774 1.00 5.32 C ATOM 7 SD MET A 1 4.651 3.723 0.431 1.00 15.43 S ATOM 8 CE MET A 1 5.551 2.786 1.664 1.00 51.32 C ATOM 0 H1 MET A 1 0.903 0.904 -1.836 1.00 71.15 H new ATOM 0 H2 MET A 1 1.254 -0.754 -1.942 1.00 71.15 H new ATOM 0 H3 MET A 1 1.030 -0.029 -0.423 1.00 71.15 H new ATOM 0 HA MET A 1 3.168 0.670 -2.318 1.00 21.43 H new ATOM 0 HB2 MET A 1 2.192 2.222 -0.357 1.00 22.31 H new ATOM 0 HB3 MET A 1 3.228 1.215 0.635 1.00 22.31 H new ATOM 0 HG2 MET A 1 5.151 1.789 -0.890 1.00 5.32 H new ATOM 0 HG3 MET A 1 4.092 2.893 -1.745 1.00 5.32 H new ATOM 0 HE1 MET A 1 5.850 3.447 2.477 1.00 51.32 H new ATOM 0 HE2 MET A 1 4.913 1.994 2.056 1.00 51.32 H new ATOM 0 HE3 MET A 1 6.439 2.346 1.210 1.00 51.32 H new ATOM 18 N THR A 2 2.904 -1.904 -0.584 1.00 23.51 N ATOM 19 CA THR A 2 3.535 -3.134 -0.122 1.00 65.21 C ATOM 20 C THR A 2 3.351 -4.260 -1.133 1.00 65.02 C ATOM 21 O THR A 2 4.134 -5.209 -1.168 1.00 1.12 O ATOM 22 CB THR A 2 2.966 -3.582 1.237 1.00 34.11 C ATOM 23 OG1 THR A 2 3.735 -4.673 1.755 1.00 34.22 O ATOM 24 CG2 THR A 2 1.509 -4.000 1.102 1.00 63.52 C ATOM 0 H THR A 2 1.891 -1.963 -0.688 1.00 23.51 H new ATOM 0 HA THR A 2 4.598 -2.920 -0.010 1.00 65.21 H new ATOM 0 HB THR A 2 3.023 -2.739 1.926 1.00 34.11 H new ATOM 0 HG1 THR A 2 3.367 -4.951 2.620 1.00 34.22 H new ATOM 0 HG21 THR A 2 1.129 -4.312 2.074 1.00 63.52 H new ATOM 0 HG22 THR A 2 0.921 -3.158 0.736 1.00 63.52 H new ATOM 0 HG23 THR A 2 1.432 -4.829 0.399 1.00 63.52 H new ATOM 32 N GLU A 3 2.313 -4.147 -1.955 1.00 74.31 N ATOM 33 CA GLU A 3 2.027 -5.157 -2.967 1.00 61.43 C ATOM 34 C GLU A 3 0.822 -4.755 -3.812 1.00 72.24 C ATOM 35 O GLU A 3 0.948 -4.494 -5.009 1.00 3.21 O ATOM 36 CB GLU A 3 1.772 -6.514 -2.308 1.00 35.22 C ATOM 37 CG GLU A 3 1.163 -7.542 -3.247 1.00 22.33 C ATOM 38 CD GLU A 3 1.008 -8.904 -2.599 1.00 34.34 C ATOM 39 OE1 GLU A 3 1.999 -9.406 -2.028 1.00 10.21 O ATOM 40 OE2 GLU A 3 -0.104 -9.469 -2.662 1.00 14.30 O ATOM 0 H GLU A 3 1.656 -3.367 -1.940 1.00 74.31 H new ATOM 0 HA GLU A 3 2.896 -5.236 -3.620 1.00 61.43 H new ATOM 0 HB2 GLU A 3 2.713 -6.902 -1.919 1.00 35.22 H new ATOM 0 HB3 GLU A 3 1.108 -6.375 -1.455 1.00 35.22 H new ATOM 0 HG2 GLU A 3 0.187 -7.190 -3.582 1.00 22.33 H new ATOM 0 HG3 GLU A 3 1.790 -7.635 -4.134 1.00 22.33 H new ATOM 47 N TYR A 4 -0.346 -4.709 -3.182 1.00 12.45 N ATOM 48 CA TYR A 4 -1.575 -4.342 -3.875 1.00 12.40 C ATOM 49 C TYR A 4 -2.083 -2.983 -3.402 1.00 45.31 C ATOM 50 O TYR A 4 -2.837 -2.309 -4.104 1.00 61.13 O ATOM 51 CB TYR A 4 -2.650 -5.406 -3.650 1.00 31.33 C ATOM 52 CG TYR A 4 -2.675 -5.953 -2.240 1.00 63.12 C ATOM 53 CD1 TYR A 4 -3.057 -5.154 -1.170 1.00 44.41 C ATOM 54 CD2 TYR A 4 -2.317 -7.270 -1.979 1.00 21.11 C ATOM 55 CE1 TYR A 4 -3.080 -5.649 0.119 1.00 3.02 C ATOM 56 CE2 TYR A 4 -2.338 -7.775 -0.693 1.00 14.50 C ATOM 57 CZ TYR A 4 -2.720 -6.960 0.353 1.00 50.14 C ATOM 58 OH TYR A 4 -2.743 -7.458 1.635 1.00 11.44 O ATOM 0 H TYR A 4 -0.468 -4.921 -2.192 1.00 12.45 H new ATOM 0 HA TYR A 4 -1.355 -4.277 -4.940 1.00 12.40 H new ATOM 0 HB2 TYR A 4 -3.626 -4.980 -3.883 1.00 31.33 H new ATOM 0 HB3 TYR A 4 -2.487 -6.228 -4.347 1.00 31.33 H new ATOM 0 HD1 TYR A 4 -3.341 -4.128 -1.349 1.00 44.41 H new ATOM 0 HD2 TYR A 4 -2.017 -7.910 -2.796 1.00 21.11 H new ATOM 0 HE1 TYR A 4 -3.378 -5.013 0.939 1.00 3.02 H new ATOM 0 HE2 TYR A 4 -2.057 -8.801 -0.508 1.00 14.50 H new ATOM 0 HH TYR A 4 -2.525 -8.413 1.619 1.00 11.44 H new ATOM 68 N LYS A 5 -1.662 -2.585 -2.206 1.00 31.20 N ATOM 69 CA LYS A 5 -2.070 -1.306 -1.637 1.00 74.21 C ATOM 70 C LYS A 5 -1.613 -0.148 -2.518 1.00 72.12 C ATOM 71 O LYS A 5 -2.133 0.964 -2.418 1.00 52.14 O ATOM 72 CB LYS A 5 -1.497 -1.146 -0.227 1.00 51.43 C ATOM 73 CG LYS A 5 -2.276 -1.900 0.836 1.00 74.32 C ATOM 74 CD LYS A 5 -1.354 -2.496 1.886 1.00 2.10 C ATOM 75 CE LYS A 5 -2.025 -2.553 3.250 1.00 42.12 C ATOM 76 NZ LYS A 5 -2.305 -1.193 3.787 1.00 15.31 N ATOM 0 H LYS A 5 -1.038 -3.130 -1.612 1.00 31.20 H new ATOM 0 HA LYS A 5 -3.159 -1.291 -1.584 1.00 74.21 H new ATOM 0 HB2 LYS A 5 -0.464 -1.493 -0.223 1.00 51.43 H new ATOM 0 HB3 LYS A 5 -1.479 -0.087 0.031 1.00 51.43 H new ATOM 0 HG2 LYS A 5 -2.986 -1.226 1.315 1.00 74.32 H new ATOM 0 HG3 LYS A 5 -2.857 -2.694 0.368 1.00 74.32 H new ATOM 0 HD2 LYS A 5 -1.057 -3.500 1.583 1.00 2.10 H new ATOM 0 HD3 LYS A 5 -0.443 -1.901 1.952 1.00 2.10 H new ATOM 0 HE2 LYS A 5 -2.957 -3.112 3.173 1.00 42.12 H new ATOM 0 HE3 LYS A 5 -1.385 -3.094 3.947 1.00 42.12 H new ATOM 0 HZ1 LYS A 5 -2.303 -1.223 4.827 1.00 15.31 H new ATOM 0 HZ2 LYS A 5 -1.572 -0.532 3.459 1.00 15.31 H new ATOM 0 HZ3 LYS A 5 -3.236 -0.872 3.451 1.00 15.31 H new ATOM 90 N LEU A 6 -0.640 -0.416 -3.381 1.00 45.12 N ATOM 91 CA LEU A 6 -0.113 0.604 -4.282 1.00 13.13 C ATOM 92 C LEU A 6 -0.995 0.746 -5.518 1.00 13.40 C ATOM 93 O LEU A 6 -0.863 1.704 -6.281 1.00 33.51 O ATOM 94 CB LEU A 6 1.317 0.256 -4.699 1.00 34.33 C ATOM 95 CG LEU A 6 1.492 -1.056 -5.465 1.00 54.22 C ATOM 96 CD1 LEU A 6 1.611 -0.790 -6.958 1.00 10.13 C ATOM 97 CD2 LEU A 6 2.711 -1.812 -4.957 1.00 55.10 C ATOM 0 H LEU A 6 -0.199 -1.331 -3.476 1.00 45.12 H new ATOM 0 HA LEU A 6 -0.108 1.555 -3.750 1.00 13.13 H new ATOM 0 HB2 LEU A 6 1.702 1.068 -5.316 1.00 34.33 H new ATOM 0 HB3 LEU A 6 1.936 0.216 -3.803 1.00 34.33 H new ATOM 0 HG LEU A 6 0.610 -1.674 -5.296 1.00 54.22 H new ATOM 0 HD11 LEU A 6 1.735 -1.735 -7.487 1.00 10.13 H new ATOM 0 HD12 LEU A 6 0.709 -0.292 -7.312 1.00 10.13 H new ATOM 0 HD13 LEU A 6 2.475 -0.153 -7.146 1.00 10.13 H new ATOM 0 HD21 LEU A 6 2.820 -2.743 -5.514 1.00 55.10 H new ATOM 0 HD22 LEU A 6 3.602 -1.200 -5.095 1.00 55.10 H new ATOM 0 HD23 LEU A 6 2.585 -2.035 -3.898 1.00 55.10 H new ATOM 109 N VAL A 7 -1.897 -0.211 -5.709 1.00 30.51 N ATOM 110 CA VAL A 7 -2.804 -0.191 -6.851 1.00 23.45 C ATOM 111 C VAL A 7 -4.249 -0.006 -6.401 1.00 63.05 C ATOM 112 O VAL A 7 -4.930 0.924 -6.833 1.00 3.53 O ATOM 113 CB VAL A 7 -2.696 -1.488 -7.675 1.00 53.23 C ATOM 114 CG1 VAL A 7 -3.525 -1.382 -8.947 1.00 23.14 C ATOM 115 CG2 VAL A 7 -1.242 -1.793 -8.001 1.00 1.23 C ATOM 0 H VAL A 7 -2.019 -1.010 -5.087 1.00 30.51 H new ATOM 0 HA VAL A 7 -2.510 0.653 -7.475 1.00 23.45 H new ATOM 0 HB VAL A 7 -3.091 -2.311 -7.079 1.00 53.23 H new ATOM 0 HG11 VAL A 7 -3.437 -2.307 -9.517 1.00 23.14 H new ATOM 0 HG12 VAL A 7 -4.570 -1.214 -8.687 1.00 23.14 H new ATOM 0 HG13 VAL A 7 -3.162 -0.549 -9.549 1.00 23.14 H new ATOM 0 HG21 VAL A 7 -1.185 -2.713 -8.583 1.00 1.23 H new ATOM 0 HG22 VAL A 7 -0.818 -0.971 -8.578 1.00 1.23 H new ATOM 0 HG23 VAL A 7 -0.679 -1.914 -7.075 1.00 1.23 H new ATOM 125 N VAL A 8 -4.711 -0.898 -5.531 1.00 75.25 N ATOM 126 CA VAL A 8 -6.076 -0.833 -5.022 1.00 1.52 C ATOM 127 C VAL A 8 -6.283 0.410 -4.164 1.00 3.44 C ATOM 128 O VAL A 8 -7.142 1.243 -4.454 1.00 44.14 O ATOM 129 CB VAL A 8 -6.425 -2.081 -4.190 1.00 71.12 C ATOM 130 CG1 VAL A 8 -7.860 -2.006 -3.691 1.00 21.12 C ATOM 131 CG2 VAL A 8 -6.202 -3.345 -5.007 1.00 45.43 C ATOM 0 H VAL A 8 -4.160 -1.674 -5.164 1.00 75.25 H new ATOM 0 HA VAL A 8 -6.735 -0.787 -5.889 1.00 1.52 H new ATOM 0 HB VAL A 8 -5.765 -2.114 -3.323 1.00 71.12 H new ATOM 0 HG11 VAL A 8 -8.089 -2.896 -3.105 1.00 21.12 H new ATOM 0 HG12 VAL A 8 -7.983 -1.120 -3.068 1.00 21.12 H new ATOM 0 HG13 VAL A 8 -8.539 -1.948 -4.542 1.00 21.12 H new ATOM 0 HG21 VAL A 8 -6.453 -4.217 -4.404 1.00 45.43 H new ATOM 0 HG22 VAL A 8 -6.836 -3.322 -5.893 1.00 45.43 H new ATOM 0 HG23 VAL A 8 -5.157 -3.403 -5.310 1.00 45.43 H new ATOM 141 N VAL A 9 -5.489 0.530 -3.104 1.00 10.10 N ATOM 142 CA VAL A 9 -5.583 1.673 -2.203 1.00 74.32 C ATOM 143 C VAL A 9 -4.902 2.900 -2.798 1.00 63.55 C ATOM 144 O VAL A 9 -5.267 4.034 -2.494 1.00 44.32 O ATOM 145 CB VAL A 9 -4.951 1.361 -0.834 1.00 10.43 C ATOM 146 CG1 VAL A 9 -5.235 2.484 0.153 1.00 24.20 C ATOM 147 CG2 VAL A 9 -5.462 0.031 -0.302 1.00 24.14 C ATOM 0 H VAL A 9 -4.773 -0.151 -2.848 1.00 10.10 H new ATOM 0 HA VAL A 9 -6.644 1.882 -2.066 1.00 74.32 H new ATOM 0 HB VAL A 9 -3.871 1.285 -0.960 1.00 10.43 H new ATOM 0 HG11 VAL A 9 -4.781 2.246 1.115 1.00 24.20 H new ATOM 0 HG12 VAL A 9 -4.816 3.416 -0.226 1.00 24.20 H new ATOM 0 HG13 VAL A 9 -6.312 2.595 0.278 1.00 24.20 H new ATOM 0 HG21 VAL A 9 -5.005 -0.173 0.666 1.00 24.14 H new ATOM 0 HG22 VAL A 9 -6.545 0.076 -0.190 1.00 24.14 H new ATOM 0 HG23 VAL A 9 -5.203 -0.764 -1.001 1.00 24.14 H new ATOM 157 N GLY A 10 -3.908 2.663 -3.650 1.00 54.23 N ATOM 158 CA GLY A 10 -3.191 3.759 -4.276 1.00 31.33 C ATOM 159 C GLY A 10 -4.093 4.632 -5.126 1.00 23.04 C ATOM 160 O GLY A 10 -3.748 5.771 -5.440 1.00 33.23 O ATOM 0 H GLY A 10 -3.587 1.732 -3.917 1.00 54.23 H new ATOM 0 HA2 GLY A 10 -2.722 4.370 -3.505 1.00 31.33 H new ATOM 0 HA3 GLY A 10 -2.390 3.358 -4.896 1.00 31.33 H new ATOM 164 N ALA A 11 -5.250 4.097 -5.500 1.00 71.21 N ATOM 165 CA ALA A 11 -6.204 4.835 -6.319 1.00 2.25 C ATOM 166 C ALA A 11 -7.179 5.623 -5.450 1.00 22.43 C ATOM 167 O ALA A 11 -7.499 6.773 -5.745 1.00 4.32 O ATOM 168 CB ALA A 11 -6.960 3.885 -7.235 1.00 62.22 C ATOM 0 H ALA A 11 -5.550 3.155 -5.249 1.00 71.21 H new ATOM 0 HA ALA A 11 -5.647 5.545 -6.931 1.00 2.25 H new ATOM 0 HB1 ALA A 11 -7.669 4.450 -7.840 1.00 62.22 H new ATOM 0 HB2 ALA A 11 -6.255 3.370 -7.888 1.00 62.22 H new ATOM 0 HB3 ALA A 11 -7.499 3.153 -6.634 1.00 62.22 H new ATOM 174 N GLY A 12 -7.649 4.994 -4.377 1.00 30.14 N ATOM 175 CA GLY A 12 -8.584 5.651 -3.482 1.00 3.11 C ATOM 176 C GLY A 12 -8.812 4.868 -2.204 1.00 62.13 C ATOM 177 O GLY A 12 -8.821 5.436 -1.113 1.00 73.11 O ATOM 0 H GLY A 12 -7.399 4.041 -4.112 1.00 30.14 H new ATOM 0 HA2 GLY A 12 -8.208 6.644 -3.234 1.00 3.11 H new ATOM 0 HA3 GLY A 12 -9.536 5.789 -3.994 1.00 3.11 H new ATOM 181 N GLY A 13 -8.998 3.558 -2.340 1.00 1.32 N ATOM 182 CA GLY A 13 -9.226 2.718 -1.179 1.00 75.42 C ATOM 183 C GLY A 13 -10.631 2.148 -1.143 1.00 41.42 C ATOM 184 O GLY A 13 -11.483 2.625 -0.393 1.00 62.10 O ATOM 0 H GLY A 13 -8.995 3.064 -3.233 1.00 1.32 H new ATOM 0 HA2 GLY A 13 -8.505 1.900 -1.179 1.00 75.42 H new ATOM 0 HA3 GLY A 13 -9.049 3.299 -0.274 1.00 75.42 H new ATOM 188 N VAL A 14 -10.875 1.126 -1.957 1.00 43.45 N ATOM 189 CA VAL A 14 -12.186 0.492 -2.016 1.00 70.24 C ATOM 190 C VAL A 14 -12.444 -0.353 -0.774 1.00 61.30 C ATOM 191 O VAL A 14 -13.488 -0.233 -0.134 1.00 43.21 O ATOM 192 CB VAL A 14 -12.324 -0.398 -3.266 1.00 45.44 C ATOM 193 CG1 VAL A 14 -13.747 -0.918 -3.398 1.00 23.35 C ATOM 194 CG2 VAL A 14 -11.911 0.369 -4.514 1.00 3.55 C ATOM 0 H VAL A 14 -10.181 0.720 -2.585 1.00 43.45 H new ATOM 0 HA VAL A 14 -12.923 1.294 -2.067 1.00 70.24 H new ATOM 0 HB VAL A 14 -11.659 -1.254 -3.156 1.00 45.44 H new ATOM 0 HG11 VAL A 14 -13.824 -1.544 -4.287 1.00 23.35 H new ATOM 0 HG12 VAL A 14 -14.003 -1.506 -2.516 1.00 23.35 H new ATOM 0 HG13 VAL A 14 -14.435 -0.077 -3.486 1.00 23.35 H new ATOM 0 HG21 VAL A 14 -12.015 -0.275 -5.388 1.00 3.55 H new ATOM 0 HG22 VAL A 14 -12.549 1.245 -4.631 1.00 3.55 H new ATOM 0 HG23 VAL A 14 -10.873 0.687 -4.419 1.00 3.55 H new ATOM 204 N GLY A 15 -11.484 -1.210 -0.438 1.00 0.34 N ATOM 205 CA GLY A 15 -11.626 -2.063 0.728 1.00 40.22 C ATOM 206 C GLY A 15 -11.761 -3.527 0.361 1.00 33.33 C ATOM 207 O GLY A 15 -12.251 -4.331 1.155 1.00 61.42 O ATOM 0 H GLY A 15 -10.611 -1.329 -0.952 1.00 0.34 H new ATOM 0 HA2 GLY A 15 -10.760 -1.933 1.378 1.00 40.22 H new ATOM 0 HA3 GLY A 15 -12.502 -1.752 1.298 1.00 40.22 H new ATOM 211 N LYS A 16 -11.328 -3.876 -0.845 1.00 61.14 N ATOM 212 CA LYS A 16 -11.403 -5.254 -1.317 1.00 42.42 C ATOM 213 C LYS A 16 -10.089 -5.986 -1.068 1.00 25.55 C ATOM 214 O LYS A 16 -10.073 -7.071 -0.486 1.00 24.21 O ATOM 215 CB LYS A 16 -11.741 -5.286 -2.809 1.00 54.33 C ATOM 216 CG LYS A 16 -12.908 -4.390 -3.188 1.00 12.14 C ATOM 217 CD LYS A 16 -14.155 -4.731 -2.389 1.00 71.20 C ATOM 218 CE LYS A 16 -14.604 -6.162 -2.641 1.00 61.41 C ATOM 219 NZ LYS A 16 -15.962 -6.423 -2.090 1.00 14.05 N ATOM 0 H LYS A 16 -10.921 -3.223 -1.515 1.00 61.14 H new ATOM 0 HA LYS A 16 -12.192 -5.760 -0.761 1.00 42.42 H new ATOM 0 HB2 LYS A 16 -10.862 -4.984 -3.379 1.00 54.33 H new ATOM 0 HB3 LYS A 16 -11.972 -6.311 -3.099 1.00 54.33 H new ATOM 0 HG2 LYS A 16 -12.638 -3.348 -3.016 1.00 12.14 H new ATOM 0 HG3 LYS A 16 -13.117 -4.494 -4.253 1.00 12.14 H new ATOM 0 HD2 LYS A 16 -13.957 -4.593 -1.326 1.00 71.20 H new ATOM 0 HD3 LYS A 16 -14.958 -4.044 -2.655 1.00 71.20 H new ATOM 0 HE2 LYS A 16 -14.603 -6.359 -3.713 1.00 61.41 H new ATOM 0 HE3 LYS A 16 -13.890 -6.851 -2.189 1.00 61.41 H new ATOM 0 HZ1 LYS A 16 -16.231 -7.409 -2.282 1.00 14.05 H new ATOM 0 HZ2 LYS A 16 -15.957 -6.260 -1.063 1.00 14.05 H new ATOM 0 HZ3 LYS A 16 -16.648 -5.783 -2.539 1.00 14.05 H new ATOM 233 N SER A 17 -8.988 -5.386 -1.510 1.00 32.22 N ATOM 234 CA SER A 17 -7.669 -5.983 -1.336 1.00 72.31 C ATOM 235 C SER A 17 -7.356 -6.187 0.143 1.00 23.21 C ATOM 236 O SER A 17 -6.520 -7.017 0.504 1.00 52.21 O ATOM 237 CB SER A 17 -6.598 -5.101 -1.979 1.00 42.22 C ATOM 238 OG SER A 17 -5.558 -5.886 -2.537 1.00 50.51 O ATOM 0 H SER A 17 -8.983 -4.487 -1.991 1.00 32.22 H new ATOM 0 HA SER A 17 -7.670 -6.956 -1.827 1.00 72.31 H new ATOM 0 HB2 SER A 17 -7.049 -4.484 -2.756 1.00 42.22 H new ATOM 0 HB3 SER A 17 -6.185 -4.422 -1.233 1.00 42.22 H new ATOM 0 HG SER A 17 -4.793 -5.898 -1.925 1.00 50.51 H new ATOM 244 N HIS A 18 -8.032 -5.424 0.996 1.00 51.24 N ATOM 245 CA HIS A 18 -7.827 -5.520 2.436 1.00 31.15 C ATOM 246 C HIS A 18 -8.014 -6.956 2.917 1.00 15.12 C ATOM 247 O HIS A 18 -7.440 -7.363 3.927 1.00 60.41 O ATOM 248 CB HIS A 18 -8.794 -4.593 3.174 1.00 41.25 C ATOM 249 CG HIS A 18 -8.389 -3.151 3.134 1.00 21.51 C ATOM 250 ND1 HIS A 18 -7.814 -2.561 2.029 1.00 64.44 N ATOM 251 CD2 HIS A 18 -8.481 -2.180 4.072 1.00 24.13 C ATOM 252 CE1 HIS A 18 -7.567 -1.290 2.289 1.00 12.10 C ATOM 253 NE2 HIS A 18 -7.963 -1.033 3.523 1.00 52.04 N ATOM 0 H HIS A 18 -8.727 -4.732 0.714 1.00 51.24 H new ATOM 0 HA HIS A 18 -6.804 -5.213 2.653 1.00 31.15 H new ATOM 0 HB2 HIS A 18 -9.787 -4.695 2.737 1.00 41.25 H new ATOM 0 HB3 HIS A 18 -8.869 -4.912 4.213 1.00 41.25 H new ATOM 0 HD2 HIS A 18 -8.886 -2.287 5.067 1.00 24.13 H new ATOM 0 HE1 HIS A 18 -7.118 -0.581 1.609 1.00 12.10 H new ATOM 0 HE2 HIS A 18 -7.895 -0.130 3.992 1.00 52.04 H new ATOM 261 N VAL A 19 -8.823 -7.718 2.188 1.00 62.43 N ATOM 262 CA VAL A 19 -9.086 -9.109 2.539 1.00 2.34 C ATOM 263 C VAL A 19 -7.786 -9.878 2.749 1.00 13.23 C ATOM 264 O VAL A 19 -7.732 -10.820 3.539 1.00 22.41 O ATOM 265 CB VAL A 19 -9.918 -9.815 1.452 1.00 4.13 C ATOM 266 CG1 VAL A 19 -10.154 -11.271 1.822 1.00 22.33 C ATOM 267 CG2 VAL A 19 -11.238 -9.090 1.237 1.00 25.11 C ATOM 0 H VAL A 19 -9.308 -7.396 1.350 1.00 62.43 H new ATOM 0 HA VAL A 19 -9.653 -9.099 3.470 1.00 2.34 H new ATOM 0 HB VAL A 19 -9.359 -9.789 0.517 1.00 4.13 H new ATOM 0 HG11 VAL A 19 -10.743 -11.754 1.042 1.00 22.33 H new ATOM 0 HG12 VAL A 19 -9.196 -11.781 1.921 1.00 22.33 H new ATOM 0 HG13 VAL A 19 -10.692 -11.323 2.768 1.00 22.33 H new ATOM 0 HG21 VAL A 19 -11.813 -9.602 0.466 1.00 25.11 H new ATOM 0 HG22 VAL A 19 -11.805 -9.083 2.168 1.00 25.11 H new ATOM 0 HG23 VAL A 19 -11.043 -8.065 0.923 1.00 25.11 H new ATOM 277 N TRP A 20 -6.742 -9.469 2.038 1.00 52.13 N ATOM 278 CA TRP A 20 -5.441 -10.120 2.146 1.00 14.45 C ATOM 279 C TRP A 20 -4.667 -9.591 3.348 1.00 2.44 C ATOM 280 O TRP A 20 -5.129 -8.692 4.051 1.00 14.15 O ATOM 281 CB TRP A 20 -4.632 -9.904 0.867 1.00 44.40 C ATOM 282 CG TRP A 20 -5.306 -10.438 -0.360 1.00 60.12 C ATOM 283 CD1 TRP A 20 -6.182 -9.773 -1.170 1.00 1.25 C ATOM 284 CD2 TRP A 20 -5.161 -11.750 -0.915 1.00 44.24 C ATOM 285 NE1 TRP A 20 -6.590 -10.592 -2.195 1.00 1.14 N ATOM 286 CE2 TRP A 20 -5.977 -11.810 -2.062 1.00 10.32 C ATOM 287 CE3 TRP A 20 -4.419 -12.879 -0.557 1.00 42.42 C ATOM 288 CZ2 TRP A 20 -6.071 -12.954 -2.849 1.00 34.20 C ATOM 289 CZ3 TRP A 20 -4.514 -14.014 -1.339 1.00 42.24 C ATOM 290 CH2 TRP A 20 -5.334 -14.045 -2.475 1.00 13.22 C ATOM 0 H TRP A 20 -6.770 -8.690 1.380 1.00 52.13 H new ATOM 0 HA TRP A 20 -5.607 -11.188 2.286 1.00 14.45 H new ATOM 0 HB2 TRP A 20 -4.449 -8.837 0.737 1.00 44.40 H new ATOM 0 HB3 TRP A 20 -3.659 -10.383 0.976 1.00 44.40 H new ATOM 0 HD1 TRP A 20 -6.506 -8.753 -1.026 1.00 1.25 H new ATOM 0 HE1 TRP A 20 -7.243 -10.335 -2.935 1.00 1.14 H new ATOM 0 HE3 TRP A 20 -3.783 -12.864 0.315 1.00 42.42 H new ATOM 0 HZ2 TRP A 20 -6.703 -12.980 -3.724 1.00 34.20 H new ATOM 0 HZ3 TRP A 20 -3.946 -14.893 -1.070 1.00 42.24 H new ATOM 0 HH2 TRP A 20 -5.385 -14.947 -3.067 1.00 13.22 H new TER 301 TRP A 20