USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.714 (180deg=-0.714) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -88:sc= 1.17 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc=-0.00447 USER MOD Single : A 25 LYS NZ :NH3+ -170:sc= -0.549 (180deg=-0.839) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= 0 F(o=-1.4,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.375 7.995 0.018 1.00 0.00 N ATOM 2 CA GLY A 1 4.933 8.996 -0.924 1.00 0.00 C ATOM 3 C GLY A 1 4.682 8.434 -2.312 1.00 0.00 C ATOM 4 O GLY A 1 3.760 8.873 -2.995 1.00 0.00 O ATOM 0 H2 GLY A 1 5.530 8.437 0.947 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.017 9.457 -0.553 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.683 9.784 -0.987 1.00 0.00 H new ATOM 8 N THR A 2 5.497 7.475 -2.750 1.00 0.00 N ATOM 9 CA THR A 2 5.314 6.908 -4.089 1.00 0.00 C ATOM 10 C THR A 2 4.589 5.560 -4.040 1.00 0.00 C ATOM 11 O THR A 2 5.068 4.619 -3.427 1.00 0.00 O ATOM 12 CB THR A 2 6.663 6.771 -4.841 1.00 0.00 C ATOM 13 OG1 THR A 2 6.468 6.121 -6.103 1.00 0.00 O ATOM 14 CG2 THR A 2 7.691 6.001 -4.022 1.00 0.00 C ATOM 0 H THR A 2 6.271 7.081 -2.215 1.00 0.00 H new ATOM 0 HA THR A 2 4.687 7.607 -4.643 1.00 0.00 H new ATOM 0 HB THR A 2 7.046 7.778 -5.005 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.328 6.043 -6.567 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.622 5.927 -4.584 1.00 0.00 H new ATOM 0 HG22 THR A 2 7.874 6.524 -3.083 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.313 5.000 -3.812 1.00 0.00 H new ATOM 22 N PRO A 3 3.417 5.456 -4.691 1.00 0.00 N ATOM 23 CA PRO A 3 2.617 4.219 -4.715 1.00 0.00 C ATOM 24 C PRO A 3 3.433 2.988 -5.104 1.00 0.00 C ATOM 25 O PRO A 3 4.181 3.007 -6.081 1.00 0.00 O ATOM 26 CB PRO A 3 1.552 4.511 -5.771 1.00 0.00 C ATOM 27 CG PRO A 3 1.402 5.990 -5.745 1.00 0.00 C ATOM 28 CD PRO A 3 2.772 6.540 -5.454 1.00 0.00 C ATOM 0 HA PRO A 3 2.214 3.981 -3.730 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.862 4.160 -6.755 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.612 4.012 -5.536 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.027 6.361 -6.699 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.688 6.297 -4.981 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.317 6.767 -6.370 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.721 7.463 -4.877 1.00 0.00 H new ATOM 36 N CYS A 4 3.293 1.928 -4.319 1.00 0.00 N ATOM 37 CA CYS A 4 4.029 0.687 -4.552 1.00 0.00 C ATOM 38 C CYS A 4 3.255 -0.271 -5.453 1.00 0.00 C ATOM 39 O CYS A 4 3.492 -1.476 -5.432 1.00 0.00 O ATOM 40 CB CYS A 4 4.318 0.011 -3.210 1.00 0.00 C ATOM 41 SG CYS A 4 4.906 1.168 -1.933 1.00 0.00 S ATOM 0 H CYS A 4 2.673 1.901 -3.510 1.00 0.00 H new ATOM 0 HA CYS A 4 4.961 0.937 -5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.412 -0.480 -2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.066 -0.768 -3.357 1.00 0.00 H new ATOM 46 N GLY A 5 2.333 0.272 -6.245 1.00 0.00 N ATOM 47 CA GLY A 5 1.539 -0.554 -7.141 1.00 0.00 C ATOM 48 C GLY A 5 0.725 -1.592 -6.390 1.00 0.00 C ATOM 49 O GLY A 5 0.536 -2.711 -6.861 1.00 0.00 O ATOM 0 H GLY A 5 2.121 1.269 -6.283 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.869 0.081 -7.721 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.198 -1.055 -7.851 1.00 0.00 H new ATOM 53 N GLU A 6 0.251 -1.207 -5.217 1.00 0.00 N ATOM 54 CA GLU A 6 -0.539 -2.083 -4.368 1.00 0.00 C ATOM 55 C GLU A 6 -1.575 -1.252 -3.621 1.00 0.00 C ATOM 56 O GLU A 6 -1.369 -0.058 -3.391 1.00 0.00 O ATOM 57 CB GLU A 6 0.377 -2.829 -3.386 1.00 0.00 C ATOM 58 CG GLU A 6 -0.364 -3.703 -2.384 1.00 0.00 C ATOM 59 CD GLU A 6 0.568 -4.458 -1.457 1.00 0.00 C ATOM 60 OE1 GLU A 6 1.505 -3.840 -0.906 1.00 0.00 O ATOM 61 OE2 GLU A 6 0.350 -5.663 -1.247 1.00 0.00 O ATOM 0 H GLU A 6 0.403 -0.277 -4.826 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.054 -2.825 -4.979 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.069 -3.452 -3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.978 -2.100 -2.842 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.032 -3.079 -1.790 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.988 -4.416 -2.923 1.00 0.00 H new ATOM 68 N SER A 7 -2.686 -1.867 -3.251 1.00 0.00 N ATOM 69 CA SER A 7 -3.732 -1.161 -2.536 1.00 0.00 C ATOM 70 C SER A 7 -4.251 -1.976 -1.365 1.00 0.00 C ATOM 71 O SER A 7 -4.253 -3.205 -1.395 1.00 0.00 O ATOM 72 CB SER A 7 -4.870 -0.783 -3.478 1.00 0.00 C ATOM 73 OG SER A 7 -4.999 -1.712 -4.539 1.00 0.00 O ATOM 0 H SER A 7 -2.885 -2.851 -3.434 1.00 0.00 H new ATOM 0 HA SER A 7 -3.299 -0.245 -2.135 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.805 -0.736 -2.919 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.691 0.212 -3.885 1.00 0.00 H new ATOM 0 HG SER A 7 -5.738 -1.441 -5.123 1.00 0.00 H new ATOM 79 N CYS A 8 -4.698 -1.271 -0.345 1.00 0.00 N ATOM 80 CA CYS A 8 -5.231 -1.894 0.857 1.00 0.00 C ATOM 81 C CYS A 8 -6.750 -1.878 0.823 1.00 0.00 C ATOM 82 O CYS A 8 -7.409 -1.416 1.751 1.00 0.00 O ATOM 83 CB CYS A 8 -4.694 -1.181 2.103 1.00 0.00 C ATOM 84 SG CYS A 8 -4.341 0.591 1.846 1.00 0.00 S ATOM 0 H CYS A 8 -4.703 -0.251 -0.323 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.906 -2.933 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.420 -1.284 2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.782 -1.680 2.430 1.00 0.00 H new ATOM 89 N VAL A 9 -7.289 -2.371 -0.283 1.00 0.00 N ATOM 90 CA VAL A 9 -8.731 -2.420 -0.494 1.00 0.00 C ATOM 91 C VAL A 9 -9.413 -3.329 0.525 1.00 0.00 C ATOM 92 O VAL A 9 -10.488 -3.016 1.031 1.00 0.00 O ATOM 93 CB VAL A 9 -9.069 -2.906 -1.915 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.548 -2.724 -2.217 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.217 -2.187 -2.950 1.00 0.00 C ATOM 0 H VAL A 9 -6.742 -2.747 -1.058 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.104 -1.404 -0.366 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.843 -3.971 -1.967 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.759 -3.075 -3.227 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.139 -3.298 -1.503 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.808 -1.668 -2.138 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.474 -2.547 -3.946 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.403 -1.114 -2.893 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.163 -2.384 -2.754 1.00 0.00 H new ATOM 105 N TYR A 10 -8.772 -4.448 0.816 1.00 0.00 N ATOM 106 CA TYR A 10 -9.298 -5.419 1.777 1.00 0.00 C ATOM 107 C TYR A 10 -8.172 -6.030 2.598 1.00 0.00 C ATOM 108 O TYR A 10 -8.296 -6.214 3.807 1.00 0.00 O ATOM 109 CB TYR A 10 -10.065 -6.545 1.069 1.00 0.00 C ATOM 110 CG TYR A 10 -11.486 -6.191 0.680 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.762 -5.510 -0.498 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.554 -6.557 1.490 1.00 0.00 C ATOM 113 CE1 TYR A 10 -13.059 -5.197 -0.856 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.854 -6.249 1.138 1.00 0.00 C ATOM 115 CZ TYR A 10 -14.101 -5.569 -0.035 1.00 0.00 C ATOM 116 OH TYR A 10 -15.394 -5.261 -0.388 1.00 0.00 O ATOM 0 H TYR A 10 -7.879 -4.713 0.400 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.981 -4.882 2.435 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.517 -6.832 0.171 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.087 -7.418 1.721 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.948 -5.220 -1.146 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.365 -7.091 2.410 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.255 -4.664 -1.774 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.673 -6.540 1.779 1.00 0.00 H new ATOM 0 HH TYR A 10 -16.009 -5.595 0.298 1.00 0.00 H new ATOM 126 N ILE A 11 -7.076 -6.354 1.930 1.00 0.00 N ATOM 127 CA ILE A 11 -5.929 -6.956 2.590 1.00 0.00 C ATOM 128 C ILE A 11 -4.822 -5.929 2.794 1.00 0.00 C ATOM 129 O ILE A 11 -4.720 -4.961 2.038 1.00 0.00 O ATOM 130 CB ILE A 11 -5.375 -8.153 1.784 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.007 -7.721 0.360 1.00 0.00 C ATOM 132 CG2 ILE A 11 -6.392 -9.287 1.759 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.346 -8.811 -0.458 1.00 0.00 C ATOM 0 H ILE A 11 -6.957 -6.209 0.927 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.270 -7.318 3.560 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.469 -8.512 2.273 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.910 -7.391 -0.154 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.338 -6.862 0.412 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.990 -10.124 1.188 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.601 -9.610 2.779 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.313 -8.939 1.292 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.115 -8.430 -1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.425 -9.126 0.032 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.021 -9.662 -0.543 1.00 0.00 H new ATOM 145 N PRO A 12 -3.984 -6.122 3.824 1.00 0.00 N ATOM 146 CA PRO A 12 -2.881 -5.214 4.125 1.00 0.00 C ATOM 147 C PRO A 12 -1.792 -5.282 3.062 1.00 0.00 C ATOM 148 O PRO A 12 -1.642 -6.292 2.375 1.00 0.00 O ATOM 149 CB PRO A 12 -2.337 -5.697 5.473 1.00 0.00 C ATOM 150 CG PRO A 12 -3.325 -6.698 5.978 1.00 0.00 C ATOM 151 CD PRO A 12 -4.037 -7.241 4.772 1.00 0.00 C ATOM 0 HA PRO A 12 -3.213 -4.176 4.150 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.350 -6.146 5.358 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.230 -4.867 6.171 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.823 -7.497 6.524 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.030 -6.234 6.668 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.542 -8.128 4.377 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.064 -7.525 5.004 1.00 0.00 H new ATOM 159 N CYS A 13 -1.050 -4.197 2.934 1.00 0.00 N ATOM 160 CA CYS A 13 0.023 -4.104 1.954 1.00 0.00 C ATOM 161 C CYS A 13 1.136 -5.103 2.246 1.00 0.00 C ATOM 162 O CYS A 13 1.744 -5.066 3.320 1.00 0.00 O ATOM 163 CB CYS A 13 0.609 -2.693 1.966 1.00 0.00 C ATOM 164 SG CYS A 13 -0.637 -1.367 1.909 1.00 0.00 S ATOM 0 H CYS A 13 -1.171 -3.358 3.502 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.400 -4.333 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.213 -2.570 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.280 -2.583 1.114 1.00 0.00 H new ATOM 169 N ILE A 14 1.430 -5.968 1.282 1.00 0.00 N ATOM 170 CA ILE A 14 2.502 -6.936 1.444 1.00 0.00 C ATOM 171 C ILE A 14 3.838 -6.217 1.321 1.00 0.00 C ATOM 172 O ILE A 14 4.841 -6.621 1.911 1.00 0.00 O ATOM 173 CB ILE A 14 2.427 -8.096 0.419 1.00 0.00 C ATOM 174 CG1 ILE A 14 2.668 -7.593 -1.008 1.00 0.00 C ATOM 175 CG2 ILE A 14 1.079 -8.797 0.521 1.00 0.00 C ATOM 176 CD1 ILE A 14 2.697 -8.694 -2.048 1.00 0.00 C ATOM 0 H ILE A 14 0.943 -6.017 0.387 1.00 0.00 H new ATOM 0 HA ILE A 14 2.396 -7.387 2.431 1.00 0.00 H new ATOM 0 HB ILE A 14 3.215 -8.811 0.655 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.886 -6.880 -1.269 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.614 -7.053 -1.038 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.036 -9.610 -0.203 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.953 -9.199 1.526 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.281 -8.084 0.313 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.872 -8.260 -3.032 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.498 -9.395 -1.813 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.742 -9.220 -2.048 1.00 0.00 H new ATOM 188 N SER A 15 3.830 -5.125 0.562 1.00 0.00 N ATOM 189 CA SER A 15 5.020 -4.316 0.362 1.00 0.00 C ATOM 190 C SER A 15 5.265 -3.415 1.573 1.00 0.00 C ATOM 191 O SER A 15 6.205 -2.619 1.592 1.00 0.00 O ATOM 192 CB SER A 15 4.873 -3.473 -0.909 1.00 0.00 C ATOM 193 OG SER A 15 3.740 -2.622 -0.832 1.00 0.00 O ATOM 0 H SER A 15 3.003 -4.781 0.073 1.00 0.00 H new ATOM 0 HA SER A 15 5.878 -4.978 0.248 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.772 -2.874 -1.057 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.780 -4.129 -1.775 1.00 0.00 H new ATOM 0 HG SER A 15 2.950 -3.098 -1.165 1.00 0.00 H new ATOM 199 N GLY A 16 4.411 -3.555 2.587 1.00 0.00 N ATOM 200 CA GLY A 16 4.532 -2.762 3.797 1.00 0.00 C ATOM 201 C GLY A 16 5.887 -2.907 4.455 1.00 0.00 C ATOM 202 O GLY A 16 6.407 -1.956 5.034 1.00 0.00 O ATOM 0 H GLY A 16 3.630 -4.211 2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.359 -1.713 3.558 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.756 -3.061 4.502 1.00 0.00 H new ATOM 206 N VAL A 17 6.459 -4.098 4.349 1.00 0.00 N ATOM 207 CA VAL A 17 7.771 -4.387 4.924 1.00 0.00 C ATOM 208 C VAL A 17 8.844 -3.499 4.298 1.00 0.00 C ATOM 209 O VAL A 17 9.860 -3.189 4.917 1.00 0.00 O ATOM 210 CB VAL A 17 8.150 -5.873 4.731 1.00 0.00 C ATOM 211 CG1 VAL A 17 9.437 -6.212 5.470 1.00 0.00 C ATOM 212 CG2 VAL A 17 7.017 -6.780 5.189 1.00 0.00 C ATOM 0 H VAL A 17 6.032 -4.889 3.866 1.00 0.00 H new ATOM 0 HA VAL A 17 7.713 -4.177 5.992 1.00 0.00 H new ATOM 0 HB VAL A 17 8.318 -6.040 3.667 1.00 0.00 H new ATOM 0 HG11 VAL A 17 9.679 -7.264 5.316 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.249 -5.593 5.089 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.306 -6.022 6.535 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.304 -7.822 5.045 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.813 -6.603 6.245 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.121 -6.566 4.606 1.00 0.00 H new ATOM 222 N ILE A 18 8.592 -3.090 3.069 1.00 0.00 N ATOM 223 CA ILE A 18 9.509 -2.229 2.331 1.00 0.00 C ATOM 224 C ILE A 18 9.378 -0.782 2.799 1.00 0.00 C ATOM 225 O ILE A 18 10.262 0.045 2.582 1.00 0.00 O ATOM 226 CB ILE A 18 9.251 -2.315 0.805 1.00 0.00 C ATOM 227 CG1 ILE A 18 9.234 -3.778 0.344 1.00 0.00 C ATOM 228 CG2 ILE A 18 10.299 -1.529 0.025 1.00 0.00 C ATOM 229 CD1 ILE A 18 10.531 -4.520 0.602 1.00 0.00 C ATOM 0 H ILE A 18 7.750 -3.342 2.552 1.00 0.00 H new ATOM 0 HA ILE A 18 10.523 -2.577 2.529 1.00 0.00 H new ATOM 0 HB ILE A 18 8.275 -1.872 0.605 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.422 -4.299 0.851 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.015 -3.810 -0.723 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.093 -1.607 -1.042 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.266 -0.482 0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.289 -1.935 0.234 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.439 -5.547 0.248 1.00 0.00 H new ATOM 0 HD12 ILE A 18 11.345 -4.025 0.072 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.743 -4.522 1.671 1.00 0.00 H new ATOM 241 N GLY A 19 8.266 -0.491 3.449 1.00 0.00 N ATOM 242 CA GLY A 19 8.022 0.846 3.947 1.00 0.00 C ATOM 243 C GLY A 19 6.698 1.393 3.461 1.00 0.00 C ATOM 244 O GLY A 19 6.256 2.461 3.892 1.00 0.00 O ATOM 0 H GLY A 19 7.522 -1.161 3.643 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.033 0.836 5.037 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.828 1.506 3.626 1.00 0.00 H new ATOM 248 N CYS A 20 6.068 0.660 2.552 1.00 0.00 N ATOM 249 CA CYS A 20 4.787 1.066 1.991 1.00 0.00 C ATOM 250 C CYS A 20 3.710 1.107 3.068 1.00 0.00 C ATOM 251 O CYS A 20 3.474 0.129 3.775 1.00 0.00 O ATOM 252 CB CYS A 20 4.377 0.122 0.866 1.00 0.00 C ATOM 253 SG CYS A 20 5.623 -0.024 -0.457 1.00 0.00 S ATOM 0 H CYS A 20 6.426 -0.223 2.187 1.00 0.00 H new ATOM 0 HA CYS A 20 4.898 2.070 1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.186 -0.866 1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.440 0.472 0.433 1.00 0.00 H new ATOM 258 N SER A 21 3.070 2.253 3.184 1.00 0.00 N ATOM 259 CA SER A 21 2.023 2.457 4.165 1.00 0.00 C ATOM 260 C SER A 21 0.677 2.624 3.476 1.00 0.00 C ATOM 261 O SER A 21 0.601 3.164 2.372 1.00 0.00 O ATOM 262 CB SER A 21 2.340 3.694 5.000 1.00 0.00 C ATOM 263 OG SER A 21 3.684 3.665 5.456 1.00 0.00 O ATOM 0 H SER A 21 3.261 3.068 2.602 1.00 0.00 H new ATOM 0 HA SER A 21 1.972 1.585 4.817 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.173 4.592 4.405 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.663 3.746 5.853 1.00 0.00 H new ATOM 0 HG SER A 21 3.866 4.468 5.988 1.00 0.00 H new ATOM 269 N CYS A 22 -0.379 2.161 4.127 1.00 0.00 N ATOM 270 CA CYS A 22 -1.717 2.271 3.572 1.00 0.00 C ATOM 271 C CYS A 22 -2.219 3.707 3.691 1.00 0.00 C ATOM 272 O CYS A 22 -2.258 4.274 4.783 1.00 0.00 O ATOM 273 CB CYS A 22 -2.672 1.310 4.288 1.00 0.00 C ATOM 274 SG CYS A 22 -4.402 1.392 3.710 1.00 0.00 S ATOM 0 H CYS A 22 -0.335 1.706 5.039 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.682 2.000 2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.307 0.291 4.158 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.649 1.524 5.357 1.00 0.00 H new ATOM 279 N THR A 23 -2.589 4.289 2.565 1.00 0.00 N ATOM 280 CA THR A 23 -3.084 5.652 2.522 1.00 0.00 C ATOM 281 C THR A 23 -4.150 5.764 1.438 1.00 0.00 C ATOM 282 O THR A 23 -3.892 5.458 0.276 1.00 0.00 O ATOM 283 CB THR A 23 -1.940 6.649 2.236 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.851 6.410 3.142 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.415 8.087 2.384 1.00 0.00 C ATOM 0 H THR A 23 -2.555 3.830 1.655 1.00 0.00 H new ATOM 0 HA THR A 23 -3.513 5.899 3.493 1.00 0.00 H new ATOM 0 HB THR A 23 -1.608 6.499 1.209 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.126 7.043 2.957 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.588 8.766 2.177 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.226 8.277 1.680 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.772 8.249 3.401 1.00 0.00 H new ATOM 293 N ASP A 24 -5.348 6.179 1.835 1.00 0.00 N ATOM 294 CA ASP A 24 -6.474 6.319 0.910 1.00 0.00 C ATOM 295 C ASP A 24 -6.706 5.025 0.143 1.00 0.00 C ATOM 296 O ASP A 24 -6.929 5.018 -1.070 1.00 0.00 O ATOM 297 CB ASP A 24 -6.268 7.497 -0.049 1.00 0.00 C ATOM 298 CG ASP A 24 -6.357 8.837 0.656 1.00 0.00 C ATOM 299 OD1 ASP A 24 -5.561 9.074 1.589 1.00 0.00 O ATOM 300 OD2 ASP A 24 -7.228 9.648 0.280 1.00 0.00 O ATOM 0 H ASP A 24 -5.568 6.427 2.800 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.366 6.529 1.501 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.294 7.406 -0.529 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.018 7.454 -0.839 1.00 0.00 H new ATOM 305 N LYS A 25 -6.656 3.929 0.891 1.00 0.00 N ATOM 306 CA LYS A 25 -6.864 2.580 0.358 1.00 0.00 C ATOM 307 C LYS A 25 -5.753 2.169 -0.632 1.00 0.00 C ATOM 308 O LYS A 25 -5.863 1.148 -1.319 1.00 0.00 O ATOM 309 CB LYS A 25 -8.244 2.502 -0.313 1.00 0.00 C ATOM 310 CG LYS A 25 -8.673 1.099 -0.711 1.00 0.00 C ATOM 311 CD LYS A 25 -9.752 1.132 -1.782 1.00 0.00 C ATOM 312 CE LYS A 25 -9.294 1.907 -3.010 1.00 0.00 C ATOM 313 NZ LYS A 25 -7.982 1.419 -3.524 1.00 0.00 N ATOM 0 H LYS A 25 -6.469 3.947 1.893 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.821 1.877 1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.988 2.917 0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.238 3.132 -1.202 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.810 0.544 -1.079 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.044 0.568 0.165 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.013 0.113 -2.069 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.655 1.590 -1.377 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.046 1.819 -3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.215 2.965 -2.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.627 2.075 -4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.300 1.366 -2.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.103 0.474 -3.942 1.00 0.00 H new ATOM 327 N VAL A 26 -4.682 2.948 -0.703 1.00 0.00 N ATOM 328 CA VAL A 26 -3.570 2.646 -1.603 1.00 0.00 C ATOM 329 C VAL A 26 -2.249 2.637 -0.835 1.00 0.00 C ATOM 330 O VAL A 26 -2.022 3.474 0.030 1.00 0.00 O ATOM 331 CB VAL A 26 -3.484 3.666 -2.766 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.361 3.307 -3.728 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.810 3.754 -3.508 1.00 0.00 C ATOM 0 H VAL A 26 -4.557 3.795 -0.149 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.753 1.658 -2.026 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.264 4.643 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.324 4.040 -4.534 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.411 3.307 -3.194 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.543 2.317 -4.146 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.725 4.476 -4.320 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.064 2.776 -3.917 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.592 4.073 -2.819 1.00 0.00 H new ATOM 343 N CYS A 27 -1.393 1.678 -1.135 1.00 0.00 N ATOM 344 CA CYS A 27 -0.107 1.569 -0.462 1.00 0.00 C ATOM 345 C CYS A 27 0.920 2.517 -1.082 1.00 0.00 C ATOM 346 O CYS A 27 1.206 2.442 -2.281 1.00 0.00 O ATOM 347 CB CYS A 27 0.376 0.124 -0.532 1.00 0.00 C ATOM 348 SG CYS A 27 -0.914 -1.079 -0.078 1.00 0.00 S ATOM 0 H CYS A 27 -1.563 0.961 -1.841 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.227 1.858 0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.724 -0.089 -1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.231 -0.000 0.132 1.00 0.00 H new ATOM 353 N TYR A 28 1.484 3.401 -0.264 1.00 0.00 N ATOM 354 CA TYR A 28 2.484 4.349 -0.737 1.00 0.00 C ATOM 355 C TYR A 28 3.819 4.111 -0.056 1.00 0.00 C ATOM 356 O TYR A 28 3.886 3.881 1.149 1.00 0.00 O ATOM 357 CB TYR A 28 2.082 5.802 -0.474 1.00 0.00 C ATOM 358 CG TYR A 28 0.878 6.297 -1.244 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.400 5.842 -0.957 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.026 7.236 -2.256 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.497 6.306 -1.657 1.00 0.00 C ATOM 362 CE2 TYR A 28 -0.066 7.704 -2.961 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.324 7.236 -2.657 1.00 0.00 C ATOM 364 OH TYR A 28 -2.414 7.700 -3.357 1.00 0.00 O ATOM 0 H TYR A 28 1.265 3.479 0.729 1.00 0.00 H new ATOM 0 HA TYR A 28 2.563 4.188 -1.812 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.882 5.918 0.591 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.931 6.443 -0.711 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.540 5.113 -0.173 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.012 7.607 -2.496 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.486 5.941 -1.421 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.067 8.433 -3.746 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.119 8.352 -4.027 1.00 0.00 H new ATOM 374 N LEU A 29 4.872 4.225 -0.828 1.00 0.00 N ATOM 375 CA LEU A 29 6.225 4.078 -0.331 1.00 0.00 C ATOM 376 C LEU A 29 6.720 5.448 0.068 1.00 0.00 C ATOM 377 O LEU A 29 7.354 6.152 -0.727 1.00 0.00 O ATOM 378 CB LEU A 29 7.147 3.462 -1.389 1.00 0.00 C ATOM 379 CG LEU A 29 8.584 3.200 -0.930 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.608 2.209 0.224 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.426 2.689 -2.089 1.00 0.00 C ATOM 0 H LEU A 29 4.817 4.424 -1.827 1.00 0.00 H new ATOM 0 HA LEU A 29 6.230 3.403 0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.712 2.520 -1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.174 4.125 -2.254 1.00 0.00 H new ATOM 0 HG LEU A 29 9.009 4.141 -0.581 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.639 2.037 0.535 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.039 2.612 1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.164 1.267 -0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.445 2.508 -1.746 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.999 1.760 -2.467 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.438 3.433 -2.886 1.00 0.00 H new ATOM 393 N ASN A 30 6.364 5.833 1.287 1.00 0.00 N ATOM 394 CA ASN A 30 6.716 7.139 1.849 1.00 0.00 C ATOM 395 C ASN A 30 6.318 8.274 0.907 1.00 0.00 C ATOM 396 O ASN A 30 6.857 9.376 0.981 1.00 0.00 O ATOM 397 CB ASN A 30 8.218 7.218 2.146 1.00 0.00 C ATOM 398 CG ASN A 30 8.671 6.302 3.278 1.00 0.00 C ATOM 399 OD1 ASN A 30 7.747 5.553 3.869 1.00 0.00 O flip ATOM 400 ND2 ASN A 30 9.850 6.268 3.620 1.00 0.00 N flip ATOM 0 H ASN A 30 5.820 5.247 1.920 1.00 0.00 H new ATOM 0 HA ASN A 30 6.163 7.251 2.781 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.771 6.964 1.242 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.475 8.247 2.399 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.536 6.856 3.146 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.144 5.652 4.378 1.00 0.00 H new TER 407 ASN A 30