USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 145 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 CYS N :NH3+ 153:sc= 0.51 (180deg=0.183) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.00965 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 18 SER OG : rot 180:sc= -0.0138 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.524 -0.483 -4.805 1.00 71.14 N ATOM 2 CA CYS A 1 1.392 -0.895 -3.709 1.00 14.24 C ATOM 3 C CYS A 1 1.553 -2.412 -3.683 1.00 32.03 C ATOM 4 O CYS A 1 1.143 -3.106 -4.613 1.00 62.23 O ATOM 5 CB CYS A 1 0.826 -0.408 -2.373 1.00 21.11 C ATOM 6 SG CYS A 1 0.324 1.343 -2.372 1.00 34.10 S ATOM 0 H1 CYS A 1 0.063 0.418 -4.563 1.00 71.14 H new ATOM 0 H2 CYS A 1 1.090 -0.361 -5.669 1.00 71.14 H new ATOM 0 H3 CYS A 1 -0.201 -1.211 -4.966 1.00 71.14 H new ATOM 0 HA CYS A 1 2.373 -0.446 -3.866 1.00 14.24 H new ATOM 0 HB2 CYS A 1 -0.035 -1.022 -2.110 1.00 21.11 H new ATOM 0 HB3 CYS A 1 1.575 -0.561 -1.596 1.00 21.11 H new ATOM 11 N ASP A 2 2.152 -2.919 -2.611 1.00 34.41 N ATOM 12 CA ASP A 2 2.366 -4.354 -2.462 1.00 60.22 C ATOM 13 C ASP A 2 2.338 -4.758 -0.991 1.00 73.35 C ATOM 14 O ASP A 2 2.295 -3.906 -0.104 1.00 71.45 O ATOM 15 CB ASP A 2 3.701 -4.760 -3.090 1.00 14.32 C ATOM 16 CG ASP A 2 3.717 -6.211 -3.528 1.00 51.23 C ATOM 17 OD1 ASP A 2 4.243 -7.054 -2.771 1.00 52.14 O ATOM 18 OD2 ASP A 2 3.203 -6.504 -4.628 1.00 0.31 O ATOM 0 H ASP A 2 2.498 -2.358 -1.833 1.00 34.41 H new ATOM 0 HA ASP A 2 1.558 -4.872 -2.978 1.00 60.22 H new ATOM 0 HB2 ASP A 2 3.904 -4.122 -3.950 1.00 14.32 H new ATOM 0 HB3 ASP A 2 4.503 -4.591 -2.372 1.00 14.32 H new ATOM 23 N MET A 3 2.361 -6.063 -0.741 1.00 72.32 N ATOM 24 CA MET A 3 2.338 -6.580 0.622 1.00 31.04 C ATOM 25 C MET A 3 3.489 -6.005 1.441 1.00 10.52 C ATOM 26 O MET A 3 3.277 -5.442 2.515 1.00 44.32 O ATOM 27 CB MET A 3 2.417 -8.108 0.613 1.00 41.20 C ATOM 28 CG MET A 3 1.057 -8.787 0.585 1.00 4.35 C ATOM 29 SD MET A 3 0.174 -8.510 -0.962 1.00 11.32 S ATOM 30 CE MET A 3 -0.960 -9.897 -0.957 1.00 44.53 C ATOM 0 H MET A 3 2.396 -6.781 -1.464 1.00 72.32 H new ATOM 0 HA MET A 3 1.399 -6.275 1.083 1.00 31.04 H new ATOM 0 HB2 MET A 3 2.992 -8.429 -0.256 1.00 41.20 H new ATOM 0 HB3 MET A 3 2.962 -8.441 1.496 1.00 41.20 H new ATOM 0 HG2 MET A 3 1.187 -9.858 0.738 1.00 4.35 H new ATOM 0 HG3 MET A 3 0.454 -8.418 1.414 1.00 4.35 H new ATOM 0 HE1 MET A 3 -1.578 -9.865 -1.854 1.00 44.53 H new ATOM 0 HE2 MET A 3 -0.395 -10.829 -0.938 1.00 44.53 H new ATOM 0 HE3 MET A 3 -1.598 -9.842 -0.075 1.00 44.53 H new ATOM 40 N GLU A 4 4.706 -6.150 0.927 1.00 62.30 N ATOM 41 CA GLU A 4 5.890 -5.645 1.613 1.00 71.33 C ATOM 42 C GLU A 4 5.731 -4.167 1.955 1.00 10.23 C ATOM 43 O GLU A 4 6.097 -3.728 3.046 1.00 41.34 O ATOM 44 CB GLU A 4 7.134 -5.848 0.746 1.00 62.33 C ATOM 45 CG GLU A 4 7.279 -7.263 0.210 1.00 0.05 C ATOM 46 CD GLU A 4 8.607 -7.490 -0.486 1.00 33.21 C ATOM 47 OE1 GLU A 4 8.849 -8.627 -0.942 1.00 65.23 O ATOM 48 OE2 GLU A 4 9.403 -6.532 -0.574 1.00 74.24 O ATOM 0 H GLU A 4 4.898 -6.613 0.039 1.00 62.30 H new ATOM 0 HA GLU A 4 6.007 -6.204 2.541 1.00 71.33 H new ATOM 0 HB2 GLU A 4 7.099 -5.153 -0.093 1.00 62.33 H new ATOM 0 HB3 GLU A 4 8.019 -5.598 1.331 1.00 62.33 H new ATOM 0 HG2 GLU A 4 7.178 -7.971 1.033 1.00 0.05 H new ATOM 0 HG3 GLU A 4 6.467 -7.468 -0.488 1.00 0.05 H new ATOM 55 N VAL A 5 5.183 -3.403 1.015 1.00 33.24 N ATOM 56 CA VAL A 5 4.974 -1.974 1.217 1.00 63.34 C ATOM 57 C VAL A 5 3.495 -1.616 1.122 1.00 5.13 C ATOM 58 O VAL A 5 2.967 -1.398 0.032 1.00 62.40 O ATOM 59 CB VAL A 5 5.760 -1.142 0.186 1.00 53.12 C ATOM 60 CG1 VAL A 5 5.685 0.339 0.527 1.00 63.35 C ATOM 61 CG2 VAL A 5 7.206 -1.609 0.115 1.00 74.02 C ATOM 0 H VAL A 5 4.876 -3.750 0.106 1.00 33.24 H new ATOM 0 HA VAL A 5 5.338 -1.738 2.217 1.00 63.34 H new ATOM 0 HB VAL A 5 5.307 -1.288 -0.795 1.00 53.12 H new ATOM 0 HG11 VAL A 5 6.246 0.911 -0.212 1.00 63.35 H new ATOM 0 HG12 VAL A 5 4.644 0.661 0.522 1.00 63.35 H new ATOM 0 HG13 VAL A 5 6.112 0.507 1.516 1.00 63.35 H new ATOM 0 HG21 VAL A 5 7.746 -1.010 -0.618 1.00 74.02 H new ATOM 0 HG22 VAL A 5 7.674 -1.494 1.093 1.00 74.02 H new ATOM 0 HG23 VAL A 5 7.236 -2.658 -0.180 1.00 74.02 H new ATOM 71 N SER A 6 2.832 -1.556 2.273 1.00 43.33 N ATOM 72 CA SER A 6 1.412 -1.227 2.320 1.00 4.32 C ATOM 73 C SER A 6 1.200 0.188 2.851 1.00 30.43 C ATOM 74 O SER A 6 2.158 0.901 3.151 1.00 13.24 O ATOM 75 CB SER A 6 0.664 -2.231 3.198 1.00 34.21 C ATOM 76 OG SER A 6 -0.699 -2.324 2.819 1.00 43.11 O ATOM 0 H SER A 6 3.255 -1.731 3.184 1.00 43.33 H new ATOM 0 HA SER A 6 1.018 -1.278 1.305 1.00 4.32 H new ATOM 0 HB2 SER A 6 1.135 -3.211 3.117 1.00 34.21 H new ATOM 0 HB3 SER A 6 0.734 -1.928 4.243 1.00 34.21 H new ATOM 0 HG SER A 6 -1.155 -2.973 3.394 1.00 43.11 H new ATOM 82 N CYS A 7 -0.062 0.587 2.965 1.00 74.31 N ATOM 83 CA CYS A 7 -0.403 1.915 3.459 1.00 54.31 C ATOM 84 C CYS A 7 -1.751 1.900 4.175 1.00 41.02 C ATOM 85 O CYS A 7 -2.761 2.381 3.661 1.00 43.55 O ATOM 86 CB CYS A 7 -0.438 2.918 2.304 1.00 12.32 C ATOM 87 SG CYS A 7 -0.027 4.625 2.789 1.00 2.34 S ATOM 0 H CYS A 7 -0.866 0.009 2.722 1.00 74.31 H new ATOM 0 HA CYS A 7 0.364 2.218 4.172 1.00 54.31 H new ATOM 0 HB2 CYS A 7 0.260 2.593 1.533 1.00 12.32 H new ATOM 0 HB3 CYS A 7 -1.433 2.908 1.858 1.00 12.32 H new ATOM 92 N PRO A 8 -1.768 1.334 5.391 1.00 55.22 N ATOM 93 CA PRO A 8 -2.985 1.243 6.204 1.00 43.00 C ATOM 94 C PRO A 8 -3.438 2.603 6.723 1.00 54.32 C ATOM 95 O PRO A 8 -4.633 2.845 6.895 1.00 11.45 O ATOM 96 CB PRO A 8 -2.567 0.339 7.367 1.00 50.42 C ATOM 97 CG PRO A 8 -1.091 0.512 7.469 1.00 21.12 C ATOM 98 CD PRO A 8 -0.602 0.740 6.066 1.00 52.24 C ATOM 0 HA PRO A 8 -3.830 0.861 5.632 1.00 43.00 H new ATOM 0 HB2 PRO A 8 -3.065 0.629 8.292 1.00 50.42 H new ATOM 0 HB3 PRO A 8 -2.831 -0.701 7.175 1.00 50.42 H new ATOM 0 HG2 PRO A 8 -0.841 1.356 8.111 1.00 21.12 H new ATOM 0 HG3 PRO A 8 -0.624 -0.371 7.906 1.00 21.12 H new ATOM 0 HD2 PRO A 8 0.259 1.408 6.044 1.00 52.24 H new ATOM 0 HD3 PRO A 8 -0.294 -0.192 5.591 1.00 52.24 H new ATOM 106 N ASP A 9 -2.478 3.488 6.969 1.00 32.50 N ATOM 107 CA ASP A 9 -2.780 4.825 7.467 1.00 65.32 C ATOM 108 C ASP A 9 -3.835 5.503 6.599 1.00 61.23 C ATOM 109 O ASP A 9 -4.621 6.316 7.081 1.00 14.25 O ATOM 110 CB ASP A 9 -1.509 5.676 7.506 1.00 74.15 C ATOM 111 CG ASP A 9 -0.469 5.121 8.459 1.00 72.24 C ATOM 112 OD1 ASP A 9 0.318 4.248 8.036 1.00 52.04 O ATOM 113 OD2 ASP A 9 -0.442 5.560 9.627 1.00 24.32 O ATOM 0 H ASP A 9 -1.484 3.304 6.832 1.00 32.50 H new ATOM 0 HA ASP A 9 -3.175 4.729 8.478 1.00 65.32 H new ATOM 0 HB2 ASP A 9 -1.084 5.735 6.504 1.00 74.15 H new ATOM 0 HB3 ASP A 9 -1.765 6.693 7.804 1.00 74.15 H new ATOM 118 N GLY A 10 -3.845 5.162 5.313 1.00 3.23 N ATOM 119 CA GLY A 10 -4.806 5.748 4.398 1.00 15.21 C ATOM 120 C GLY A 10 -4.172 6.749 3.453 1.00 11.42 C ATOM 121 O GLY A 10 -4.753 7.797 3.166 1.00 23.50 O ATOM 0 H GLY A 10 -3.205 4.490 4.890 1.00 3.23 H new ATOM 0 HA2 GLY A 10 -5.281 4.956 3.818 1.00 15.21 H new ATOM 0 HA3 GLY A 10 -5.593 6.240 4.969 1.00 15.21 H new ATOM 125 N TYR A 11 -2.977 6.429 2.970 1.00 40.20 N ATOM 126 CA TYR A 11 -2.261 7.311 2.055 1.00 32.33 C ATOM 127 C TYR A 11 -1.852 6.565 0.789 1.00 42.13 C ATOM 128 O TYR A 11 -2.127 5.374 0.638 1.00 51.34 O ATOM 129 CB TYR A 11 -1.024 7.894 2.740 1.00 41.15 C ATOM 130 CG TYR A 11 -1.252 9.265 3.336 1.00 25.32 C ATOM 131 CD1 TYR A 11 -1.376 9.434 4.710 1.00 61.22 C ATOM 132 CD2 TYR A 11 -1.343 10.390 2.527 1.00 53.13 C ATOM 133 CE1 TYR A 11 -1.585 10.684 5.260 1.00 64.15 C ATOM 134 CE2 TYR A 11 -1.550 11.644 3.068 1.00 54.12 C ATOM 135 CZ TYR A 11 -1.671 11.786 4.435 1.00 63.15 C ATOM 136 OH TYR A 11 -1.879 13.033 4.977 1.00 5.23 O ATOM 0 H TYR A 11 -2.483 5.566 3.196 1.00 40.20 H new ATOM 0 HA TYR A 11 -2.930 8.125 1.775 1.00 32.33 H new ATOM 0 HB2 TYR A 11 -0.701 7.214 3.528 1.00 41.15 H new ATOM 0 HB3 TYR A 11 -0.211 7.952 2.016 1.00 41.15 H new ATOM 0 HD1 TYR A 11 -1.308 8.573 5.359 1.00 61.22 H new ATOM 0 HD2 TYR A 11 -1.250 10.283 1.456 1.00 53.13 H new ATOM 0 HE1 TYR A 11 -1.680 10.798 6.330 1.00 64.15 H new ATOM 0 HE2 TYR A 11 -1.617 12.509 2.424 1.00 54.12 H new ATOM 0 HH TYR A 11 -1.914 13.700 4.260 1.00 5.23 H new ATOM 146 N THR A 12 -1.191 7.275 -0.121 1.00 22.15 N ATOM 147 CA THR A 12 -0.743 6.683 -1.375 1.00 22.14 C ATOM 148 C THR A 12 0.754 6.395 -1.343 1.00 72.20 C ATOM 149 O THR A 12 1.553 7.248 -0.956 1.00 53.32 O ATOM 150 CB THR A 12 -1.052 7.602 -2.572 1.00 31.43 C ATOM 151 OG1 THR A 12 -2.300 8.272 -2.365 1.00 14.10 O ATOM 152 CG2 THR A 12 -1.107 6.804 -3.866 1.00 13.01 C ATOM 0 H THR A 12 -0.954 8.261 -0.012 1.00 22.15 H new ATOM 0 HA THR A 12 -1.288 5.747 -1.495 1.00 22.14 H new ATOM 0 HB THR A 12 -0.253 8.339 -2.652 1.00 31.43 H new ATOM 0 HG1 THR A 12 -2.489 8.856 -3.129 1.00 14.10 H new ATOM 0 HG21 THR A 12 -1.327 7.474 -4.697 1.00 13.01 H new ATOM 0 HG22 THR A 12 -0.146 6.318 -4.035 1.00 13.01 H new ATOM 0 HG23 THR A 12 -1.888 6.047 -3.794 1.00 13.01 H new ATOM 160 N CYS A 13 1.128 5.187 -1.753 1.00 10.41 N ATOM 161 CA CYS A 13 2.529 4.786 -1.772 1.00 44.10 C ATOM 162 C CYS A 13 3.237 5.342 -3.004 1.00 64.54 C ATOM 163 O CYS A 13 2.745 5.217 -4.126 1.00 54.40 O ATOM 164 CB CYS A 13 2.645 3.261 -1.748 1.00 21.30 C ATOM 165 SG CYS A 13 1.815 2.430 -3.141 1.00 1.03 S ATOM 0 H CYS A 13 0.480 4.469 -2.076 1.00 10.41 H new ATOM 0 HA CYS A 13 3.010 5.194 -0.883 1.00 44.10 H new ATOM 0 HB2 CYS A 13 3.700 2.987 -1.752 1.00 21.30 H new ATOM 0 HB3 CYS A 13 2.223 2.890 -0.814 1.00 21.30 H new ATOM 170 N CYS A 14 4.396 5.954 -2.788 1.00 5.30 N ATOM 171 CA CYS A 14 5.174 6.529 -3.879 1.00 55.32 C ATOM 172 C CYS A 14 6.666 6.491 -3.564 1.00 20.34 C ATOM 173 O CYS A 14 7.074 6.025 -2.500 1.00 30.15 O ATOM 174 CB CYS A 14 4.734 7.971 -4.142 1.00 12.01 C ATOM 175 SG CYS A 14 5.031 9.105 -2.747 1.00 74.32 S ATOM 0 H CYS A 14 4.818 6.065 -1.866 1.00 5.30 H new ATOM 0 HA CYS A 14 4.995 5.932 -4.773 1.00 55.32 H new ATOM 0 HB2 CYS A 14 5.261 8.346 -5.020 1.00 12.01 H new ATOM 0 HB3 CYS A 14 3.671 7.977 -4.381 1.00 12.01 H new ATOM 180 N ARG A 15 7.475 6.984 -4.496 1.00 22.45 N ATOM 181 CA ARG A 15 8.922 7.005 -4.318 1.00 20.25 C ATOM 182 C ARG A 15 9.409 8.413 -3.990 1.00 50.43 C ATOM 183 O ARG A 15 8.976 9.390 -4.604 1.00 31.23 O ATOM 184 CB ARG A 15 9.620 6.493 -5.579 1.00 31.42 C ATOM 185 CG ARG A 15 11.137 6.522 -5.490 1.00 20.41 C ATOM 186 CD ARG A 15 11.778 5.832 -6.684 1.00 43.30 C ATOM 187 NE ARG A 15 13.226 6.026 -6.716 1.00 15.23 N ATOM 188 CZ ARG A 15 13.806 7.178 -7.034 1.00 71.24 C ATOM 189 NH1 ARG A 15 13.066 8.233 -7.346 1.00 60.25 N ATOM 190 NH2 ARG A 15 15.129 7.276 -7.041 1.00 22.23 N ATOM 0 H ARG A 15 7.153 7.374 -5.382 1.00 22.45 H new ATOM 0 HA ARG A 15 9.170 6.350 -3.483 1.00 20.25 H new ATOM 0 HB2 ARG A 15 9.295 5.471 -5.774 1.00 31.42 H new ATOM 0 HB3 ARG A 15 9.303 7.096 -6.430 1.00 31.42 H new ATOM 0 HG2 ARG A 15 11.480 7.555 -5.438 1.00 20.41 H new ATOM 0 HG3 ARG A 15 11.458 6.033 -4.570 1.00 20.41 H new ATOM 0 HD2 ARG A 15 11.556 4.765 -6.649 1.00 43.30 H new ATOM 0 HD3 ARG A 15 11.340 6.219 -7.604 1.00 43.30 H new ATOM 0 HE ARG A 15 13.824 5.234 -6.481 1.00 15.23 H new ATOM 0 HH11 ARG A 15 12.049 8.161 -7.342 1.00 60.25 H new ATOM 0 HH12 ARG A 15 13.514 9.116 -7.590 1.00 60.25 H new ATOM 0 HH21 ARG A 15 15.702 6.466 -6.802 1.00 22.23 H new ATOM 0 HH22 ARG A 15 15.574 8.161 -7.285 1.00 22.23 H new ATOM 204 N LEU A 16 10.311 8.511 -3.020 1.00 41.31 N ATOM 205 CA LEU A 16 10.857 9.800 -2.610 1.00 42.53 C ATOM 206 C LEU A 16 12.107 10.143 -3.414 1.00 64.33 C ATOM 207 O LEU A 16 13.023 9.329 -3.531 1.00 71.34 O ATOM 208 CB LEU A 16 11.186 9.786 -1.116 1.00 71.34 C ATOM 209 CG LEU A 16 10.009 10.018 -0.168 1.00 3.21 C ATOM 210 CD1 LEU A 16 9.360 11.365 -0.443 1.00 52.44 C ATOM 211 CD2 LEU A 16 8.990 8.896 -0.298 1.00 12.03 C ATOM 0 H LEU A 16 10.680 7.713 -2.503 1.00 41.31 H new ATOM 0 HA LEU A 16 10.103 10.563 -2.802 1.00 42.53 H new ATOM 0 HB2 LEU A 16 11.639 8.825 -0.873 1.00 71.34 H new ATOM 0 HB3 LEU A 16 11.939 10.550 -0.923 1.00 71.34 H new ATOM 0 HG LEU A 16 10.386 10.022 0.855 1.00 3.21 H new ATOM 0 HD11 LEU A 16 8.524 11.513 0.241 1.00 52.44 H new ATOM 0 HD12 LEU A 16 10.093 12.159 -0.297 1.00 52.44 H new ATOM 0 HD13 LEU A 16 8.997 11.391 -1.470 1.00 52.44 H new ATOM 0 HD21 LEU A 16 8.159 9.078 0.384 1.00 12.03 H new ATOM 0 HD22 LEU A 16 8.618 8.860 -1.322 1.00 12.03 H new ATOM 0 HD23 LEU A 16 9.462 7.945 -0.050 1.00 12.03 H new ATOM 223 N GLN A 17 12.138 11.352 -3.964 1.00 44.31 N ATOM 224 CA GLN A 17 13.277 11.802 -4.756 1.00 3.13 C ATOM 225 C GLN A 17 14.578 11.651 -3.973 1.00 73.13 C ATOM 226 O GLN A 17 15.604 11.257 -4.527 1.00 3.13 O ATOM 227 CB GLN A 17 13.088 13.260 -5.177 1.00 44.40 C ATOM 228 CG GLN A 17 14.086 13.725 -6.226 1.00 72.31 C ATOM 229 CD GLN A 17 13.814 15.137 -6.705 1.00 3.33 C ATOM 230 OE1 GLN A 17 13.368 15.990 -5.937 1.00 3.32 O ATOM 231 NE2 GLN A 17 14.083 15.392 -7.980 1.00 13.40 N ATOM 0 H GLN A 17 11.388 12.038 -3.876 1.00 44.31 H new ATOM 0 HA GLN A 17 13.336 11.178 -5.648 1.00 3.13 H new ATOM 0 HB2 GLN A 17 12.078 13.389 -5.566 1.00 44.40 H new ATOM 0 HB3 GLN A 17 13.175 13.898 -4.297 1.00 44.40 H new ATOM 0 HG2 GLN A 17 15.093 13.674 -5.812 1.00 72.31 H new ATOM 0 HG3 GLN A 17 14.056 13.045 -7.077 1.00 72.31 H new ATOM 0 HE21 GLN A 17 14.452 14.655 -8.581 1.00 13.40 H new ATOM 0 HE22 GLN A 17 13.921 16.325 -8.359 1.00 13.40 H new ATOM 240 N SER A 18 14.527 11.967 -2.683 1.00 74.22 N ATOM 241 CA SER A 18 15.702 11.870 -1.825 1.00 52.13 C ATOM 242 C SER A 18 16.342 10.490 -1.935 1.00 63.21 C ATOM 243 O SER A 18 17.564 10.354 -1.885 1.00 1.20 O ATOM 244 CB SER A 18 15.322 12.154 -0.371 1.00 3.52 C ATOM 245 OG SER A 18 14.853 10.982 0.272 1.00 3.25 O ATOM 0 H SER A 18 13.684 12.292 -2.209 1.00 74.22 H new ATOM 0 HA SER A 18 16.426 12.615 -2.156 1.00 52.13 H new ATOM 0 HB2 SER A 18 16.187 12.545 0.165 1.00 3.52 H new ATOM 0 HB3 SER A 18 14.551 12.924 -0.337 1.00 3.52 H new ATOM 0 HG SER A 18 14.618 11.190 1.201 1.00 3.25 H new ATOM 251 N GLY A 19 15.507 9.466 -2.085 1.00 54.54 N ATOM 252 CA GLY A 19 16.008 8.110 -2.200 1.00 23.41 C ATOM 253 C GLY A 19 15.490 7.205 -1.100 1.00 34.12 C ATOM 254 O GLY A 19 16.262 6.501 -0.450 1.00 10.00 O ATOM 0 H GLY A 19 14.492 9.552 -2.129 1.00 54.54 H new ATOM 0 HA2 GLY A 19 15.720 7.701 -3.168 1.00 23.41 H new ATOM 0 HA3 GLY A 19 17.098 8.125 -2.171 1.00 23.41 H new ATOM 258 N ALA A 20 14.177 7.224 -0.889 1.00 45.53 N ATOM 259 CA ALA A 20 13.557 6.400 0.140 1.00 75.55 C ATOM 260 C ALA A 20 12.122 6.044 -0.234 1.00 74.52 C ATOM 261 O ALA A 20 11.587 6.541 -1.226 1.00 21.55 O ATOM 262 CB ALA A 20 13.592 7.114 1.482 1.00 4.42 C ATOM 0 H ALA A 20 13.523 7.801 -1.418 1.00 45.53 H new ATOM 0 HA ALA A 20 14.126 5.474 0.220 1.00 75.55 H new ATOM 0 HB1 ALA A 20 13.125 6.486 2.241 1.00 4.42 H new ATOM 0 HB2 ALA A 20 14.627 7.312 1.762 1.00 4.42 H new ATOM 0 HB3 ALA A 20 13.049 8.056 1.407 1.00 4.42 H new ATOM 268 N TRP A 21 11.504 5.181 0.564 1.00 22.43 N ATOM 269 CA TRP A 21 10.131 4.758 0.316 1.00 34.31 C ATOM 270 C TRP A 21 9.199 5.261 1.413 1.00 3.14 C ATOM 271 O TRP A 21 9.546 5.239 2.593 1.00 3.24 O ATOM 272 CB TRP A 21 10.053 3.233 0.224 1.00 23.12 C ATOM 273 CG TRP A 21 10.704 2.534 1.380 1.00 53.52 C ATOM 274 CD1 TRP A 21 12.026 2.220 1.508 1.00 64.40 C ATOM 275 CD2 TRP A 21 10.060 2.063 2.569 1.00 50.14 C ATOM 276 NE1 TRP A 21 12.244 1.581 2.705 1.00 73.31 N ATOM 277 CE2 TRP A 21 11.054 1.473 3.374 1.00 15.24 C ATOM 278 CE3 TRP A 21 8.742 2.084 3.032 1.00 73.42 C ATOM 279 CZ2 TRP A 21 10.768 0.909 4.615 1.00 54.21 C ATOM 280 CZ3 TRP A 21 8.460 1.523 4.263 1.00 55.10 C ATOM 281 CH2 TRP A 21 9.468 0.943 5.043 1.00 4.15 C ATOM 0 H TRP A 21 11.932 4.760 1.389 1.00 22.43 H new ATOM 0 HA TRP A 21 9.811 5.189 -0.633 1.00 34.31 H new ATOM 0 HB2 TRP A 21 9.007 2.932 0.169 1.00 23.12 H new ATOM 0 HB3 TRP A 21 10.527 2.907 -0.702 1.00 23.12 H new ATOM 0 HD1 TRP A 21 12.789 2.441 0.776 1.00 64.40 H new ATOM 0 HE1 TRP A 21 13.146 1.242 3.041 1.00 73.31 H new ATOM 0 HE3 TRP A 21 7.958 2.531 2.439 1.00 73.42 H new ATOM 0 HZ2 TRP A 21 11.544 0.461 5.218 1.00 54.21 H new ATOM 0 HZ3 TRP A 21 7.444 1.532 4.630 1.00 55.10 H new ATOM 0 HH2 TRP A 21 9.215 0.514 6.001 1.00 4.15 H new ATOM 292 N GLY A 22 8.014 5.714 1.016 1.00 0.42 N ATOM 293 CA GLY A 22 7.051 6.217 1.979 1.00 24.31 C ATOM 294 C GLY A 22 5.677 6.420 1.373 1.00 70.22 C ATOM 295 O GLY A 22 5.446 6.080 0.212 1.00 34.42 O ATOM 0 H GLY A 22 7.703 5.742 0.045 1.00 0.42 H new ATOM 0 HA2 GLY A 22 6.977 5.519 2.813 1.00 24.31 H new ATOM 0 HA3 GLY A 22 7.409 7.163 2.386 1.00 24.31 H new ATOM 299 N CYS A 23 4.761 6.974 2.160 1.00 41.53 N ATOM 300 CA CYS A 23 3.401 7.221 1.695 1.00 22.24 C ATOM 301 C CYS A 23 3.120 8.718 1.605 1.00 62.13 C ATOM 302 O CYS A 23 3.066 9.413 2.619 1.00 5.55 O ATOM 303 CB CYS A 23 2.392 6.557 2.634 1.00 55.10 C ATOM 304 SG CYS A 23 1.879 4.888 2.114 1.00 21.04 S ATOM 0 H CYS A 23 4.936 7.261 3.123 1.00 41.53 H new ATOM 0 HA CYS A 23 3.300 6.790 0.699 1.00 22.24 H new ATOM 0 HB2 CYS A 23 2.825 6.498 3.632 1.00 55.10 H new ATOM 0 HB3 CYS A 23 1.508 7.191 2.707 1.00 55.10 H new ATOM 309 N CYS A 24 2.941 9.208 0.382 1.00 23.45 N ATOM 310 CA CYS A 24 2.666 10.621 0.157 1.00 11.44 C ATOM 311 C CYS A 24 1.198 10.840 -0.199 1.00 63.44 C ATOM 312 O CYS A 24 0.388 9.916 -0.125 1.00 14.11 O ATOM 313 CB CYS A 24 3.560 11.165 -0.959 1.00 12.21 C ATOM 314 SG CYS A 24 3.407 10.268 -2.537 1.00 44.00 S ATOM 0 H CYS A 24 2.982 8.646 -0.468 1.00 23.45 H new ATOM 0 HA CYS A 24 2.882 11.159 1.080 1.00 11.44 H new ATOM 0 HB2 CYS A 24 3.318 12.215 -1.125 1.00 12.21 H new ATOM 0 HB3 CYS A 24 4.598 11.126 -0.630 1.00 12.21 H new TER 319 CYS A 24