USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.17 (180deg=-0.17) USER MOD Set 1.2: A 28 THR OG1 : rot -120:sc= -1.7! USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 16 THR OG1 : rot 95:sc= 1.25 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.154 X(o=-0.15,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.365 -4.159 -2.748 1.00 32.43 N ATOM 2 CA GLY A 1 4.749 -5.250 -2.097 1.00 70.31 C ATOM 3 C GLY A 1 5.338 -5.397 -0.717 1.00 74.51 C ATOM 4 O GLY A 1 5.085 -6.356 -0.016 1.00 5.53 O ATOM 0 H2 GLY A 1 4.963 -4.052 -3.701 1.00 32.43 H new ATOM 0 HA2 GLY A 1 3.673 -5.090 -2.031 1.00 70.31 H new ATOM 0 HA3 GLY A 1 4.901 -6.165 -2.670 1.00 70.31 H new ATOM 8 N LEU A 2 6.124 -4.407 -0.329 1.00 3.33 N ATOM 9 CA LEU A 2 6.782 -4.418 0.960 1.00 55.11 C ATOM 10 C LEU A 2 6.055 -3.453 1.900 1.00 74.30 C ATOM 11 O LEU A 2 5.999 -2.240 1.625 1.00 23.42 O ATOM 12 CB LEU A 2 8.244 -3.993 0.793 1.00 12.42 C ATOM 13 CG LEU A 2 9.126 -4.069 2.043 1.00 73.23 C ATOM 14 CD1 LEU A 2 9.250 -5.504 2.540 1.00 41.13 C ATOM 15 CD2 LEU A 2 10.494 -3.477 1.762 1.00 45.22 C ATOM 0 H LEU A 2 6.321 -3.582 -0.895 1.00 3.33 H new ATOM 0 HA LEU A 2 6.755 -5.422 1.383 1.00 55.11 H new ATOM 0 HB2 LEU A 2 8.694 -4.616 0.020 1.00 12.42 H new ATOM 0 HB3 LEU A 2 8.261 -2.967 0.426 1.00 12.42 H new ATOM 0 HG LEU A 2 8.651 -3.484 2.830 1.00 73.23 H new ATOM 0 HD11 LEU A 2 9.881 -5.528 3.428 1.00 41.13 H new ATOM 0 HD12 LEU A 2 8.261 -5.890 2.787 1.00 41.13 H new ATOM 0 HD13 LEU A 2 9.696 -6.122 1.761 1.00 41.13 H new ATOM 0 HD21 LEU A 2 11.109 -3.539 2.660 1.00 45.22 H new ATOM 0 HD22 LEU A 2 10.973 -4.033 0.956 1.00 45.22 H new ATOM 0 HD23 LEU A 2 10.385 -2.433 1.468 1.00 45.22 H new ATOM 27 N PRO A 3 5.438 -3.950 2.971 1.00 4.11 N ATOM 28 CA PRO A 3 4.724 -3.106 3.918 1.00 40.33 C ATOM 29 C PRO A 3 5.663 -2.295 4.804 1.00 65.40 C ATOM 30 O PRO A 3 5.995 -2.692 5.916 1.00 24.44 O ATOM 31 CB PRO A 3 3.886 -4.075 4.759 1.00 51.14 C ATOM 32 CG PRO A 3 4.084 -5.429 4.148 1.00 71.13 C ATOM 33 CD PRO A 3 5.359 -5.365 3.355 1.00 75.31 C ATOM 0 HA PRO A 3 4.116 -2.367 3.397 1.00 40.33 H new ATOM 0 HB2 PRO A 3 4.207 -4.066 5.801 1.00 51.14 H new ATOM 0 HB3 PRO A 3 2.833 -3.792 4.748 1.00 51.14 H new ATOM 0 HG2 PRO A 3 4.147 -6.196 4.920 1.00 71.13 H new ATOM 0 HG3 PRO A 3 3.242 -5.691 3.507 1.00 71.13 H new ATOM 0 HD2 PRO A 3 6.220 -5.671 3.950 1.00 75.31 H new ATOM 0 HD3 PRO A 3 5.325 -6.019 2.483 1.00 75.31 H new ATOM 41 N VAL A 4 6.158 -1.212 4.265 1.00 42.32 N ATOM 42 CA VAL A 4 7.041 -0.321 5.004 1.00 24.43 C ATOM 43 C VAL A 4 6.596 1.113 4.861 1.00 43.41 C ATOM 44 O VAL A 4 7.287 2.034 5.303 1.00 1.10 O ATOM 45 CB VAL A 4 8.532 -0.443 4.561 1.00 55.13 C ATOM 46 CG1 VAL A 4 9.123 -1.776 4.988 1.00 50.12 C ATOM 47 CG2 VAL A 4 8.672 -0.252 3.050 1.00 24.11 C ATOM 0 H VAL A 4 5.968 -0.916 3.308 1.00 42.32 H new ATOM 0 HA VAL A 4 6.977 -0.628 6.048 1.00 24.43 H new ATOM 0 HB VAL A 4 9.091 0.350 5.058 1.00 55.13 H new ATOM 0 HG11 VAL A 4 10.163 -1.833 4.666 1.00 50.12 H new ATOM 0 HG12 VAL A 4 9.074 -1.865 6.073 1.00 50.12 H new ATOM 0 HG13 VAL A 4 8.557 -2.588 4.532 1.00 50.12 H new ATOM 0 HG21 VAL A 4 9.721 -0.342 2.768 1.00 24.11 H new ATOM 0 HG22 VAL A 4 8.090 -1.014 2.531 1.00 24.11 H new ATOM 0 HG23 VAL A 4 8.305 0.736 2.773 1.00 24.11 H new ATOM 57 N CYS A 5 5.434 1.303 4.281 1.00 75.44 N ATOM 58 CA CYS A 5 4.923 2.617 4.035 1.00 4.14 C ATOM 59 C CYS A 5 4.076 3.048 5.193 1.00 22.35 C ATOM 60 O CYS A 5 3.956 4.225 5.500 1.00 13.54 O ATOM 61 CB CYS A 5 4.133 2.644 2.738 1.00 63.43 C ATOM 62 SG CYS A 5 5.091 2.068 1.294 1.00 72.54 S ATOM 0 H CYS A 5 4.823 0.548 3.970 1.00 75.44 H new ATOM 0 HA CYS A 5 5.753 3.315 3.931 1.00 4.14 H new ATOM 0 HB2 CYS A 5 3.246 2.020 2.848 1.00 63.43 H new ATOM 0 HB3 CYS A 5 3.787 3.661 2.553 1.00 63.43 H new ATOM 67 N GLY A 6 3.473 2.076 5.812 1.00 3.41 N ATOM 68 CA GLY A 6 2.677 2.278 6.979 1.00 34.31 C ATOM 69 C GLY A 6 1.275 2.718 6.690 1.00 43.35 C ATOM 70 O GLY A 6 0.410 2.673 7.567 1.00 54.34 O ATOM 0 H GLY A 6 3.524 1.103 5.511 1.00 3.41 H new ATOM 0 HA2 GLY A 6 2.645 1.350 7.550 1.00 34.31 H new ATOM 0 HA3 GLY A 6 3.159 3.025 7.610 1.00 34.31 H new ATOM 74 N GLU A 7 1.023 3.105 5.472 1.00 4.21 N ATOM 75 CA GLU A 7 -0.296 3.608 5.152 1.00 31.54 C ATOM 76 C GLU A 7 -1.146 2.560 4.463 1.00 14.13 C ATOM 77 O GLU A 7 -0.668 1.490 4.060 1.00 53.52 O ATOM 78 CB GLU A 7 -0.285 4.922 4.349 1.00 24.31 C ATOM 79 CG GLU A 7 0.144 4.783 2.915 1.00 63.02 C ATOM 80 CD GLU A 7 0.013 6.079 2.143 1.00 53.24 C ATOM 81 OE1 GLU A 7 0.924 6.925 2.192 1.00 34.21 O ATOM 82 OE2 GLU A 7 -1.003 6.269 1.474 1.00 20.31 O ATOM 0 H GLU A 7 1.688 3.087 4.699 1.00 4.21 H new ATOM 0 HA GLU A 7 -0.751 3.845 6.114 1.00 31.54 H new ATOM 0 HB2 GLU A 7 -1.285 5.354 4.374 1.00 24.31 H new ATOM 0 HB3 GLU A 7 0.380 5.629 4.845 1.00 24.31 H new ATOM 0 HG2 GLU A 7 1.180 4.446 2.880 1.00 63.02 H new ATOM 0 HG3 GLU A 7 -0.458 4.013 2.432 1.00 63.02 H new ATOM 89 N THR A 8 -2.371 2.900 4.295 1.00 52.04 N ATOM 90 CA THR A 8 -3.365 2.038 3.758 1.00 65.33 C ATOM 91 C THR A 8 -4.051 2.711 2.595 1.00 42.33 C ATOM 92 O THR A 8 -4.082 3.938 2.512 1.00 20.45 O ATOM 93 CB THR A 8 -4.413 1.718 4.840 1.00 35.53 C ATOM 94 OG1 THR A 8 -4.792 2.934 5.530 1.00 74.33 O ATOM 95 CG2 THR A 8 -3.893 0.702 5.837 1.00 12.05 C ATOM 0 H THR A 8 -2.726 3.825 4.537 1.00 52.04 H new ATOM 0 HA THR A 8 -2.890 1.117 3.420 1.00 65.33 H new ATOM 0 HB THR A 8 -5.284 1.287 4.347 1.00 35.53 H new ATOM 0 HG1 THR A 8 -5.460 2.726 6.216 1.00 74.33 H new ATOM 0 HG21 THR A 8 -4.660 0.501 6.585 1.00 12.05 H new ATOM 0 HG22 THR A 8 -3.642 -0.223 5.317 1.00 12.05 H new ATOM 0 HG23 THR A 8 -3.002 1.096 6.327 1.00 12.05 H new ATOM 103 N CYS A 9 -4.582 1.940 1.719 1.00 75.31 N ATOM 104 CA CYS A 9 -5.310 2.433 0.619 1.00 12.21 C ATOM 105 C CYS A 9 -6.697 1.871 0.698 1.00 52.42 C ATOM 106 O CYS A 9 -6.965 0.829 0.179 1.00 35.12 O ATOM 107 CB CYS A 9 -4.630 2.069 -0.714 1.00 22.51 C ATOM 108 SG CYS A 9 -4.112 0.309 -0.847 1.00 11.22 S ATOM 0 H CYS A 9 -4.518 0.923 1.752 1.00 75.31 H new ATOM 0 HA CYS A 9 -5.347 3.522 0.655 1.00 12.21 H new ATOM 0 HB2 CYS A 9 -5.315 2.296 -1.531 1.00 22.51 H new ATOM 0 HB3 CYS A 9 -3.754 2.704 -0.846 1.00 22.51 H new ATOM 113 N VAL A 10 -7.562 2.530 1.432 1.00 45.35 N ATOM 114 CA VAL A 10 -8.927 2.050 1.573 1.00 24.21 C ATOM 115 C VAL A 10 -9.646 2.229 0.243 1.00 53.42 C ATOM 116 O VAL A 10 -10.475 1.420 -0.154 1.00 52.12 O ATOM 117 CB VAL A 10 -9.680 2.799 2.693 1.00 61.22 C ATOM 118 CG1 VAL A 10 -11.082 2.231 2.904 1.00 15.43 C ATOM 119 CG2 VAL A 10 -8.886 2.784 3.993 1.00 0.05 C ATOM 0 H VAL A 10 -7.354 3.391 1.938 1.00 45.35 H new ATOM 0 HA VAL A 10 -8.903 0.996 1.850 1.00 24.21 H new ATOM 0 HB VAL A 10 -9.789 3.836 2.375 1.00 61.22 H new ATOM 0 HG11 VAL A 10 -11.582 2.783 3.700 1.00 15.43 H new ATOM 0 HG12 VAL A 10 -11.655 2.325 1.982 1.00 15.43 H new ATOM 0 HG13 VAL A 10 -11.011 1.179 3.181 1.00 15.43 H new ATOM 0 HG21 VAL A 10 -9.440 3.319 4.764 1.00 0.05 H new ATOM 0 HG22 VAL A 10 -8.726 1.753 4.310 1.00 0.05 H new ATOM 0 HG23 VAL A 10 -7.923 3.269 3.836 1.00 0.05 H new ATOM 129 N GLY A 11 -9.284 3.274 -0.454 1.00 20.30 N ATOM 130 CA GLY A 11 -9.828 3.517 -1.753 1.00 71.43 C ATOM 131 C GLY A 11 -8.939 2.955 -2.837 1.00 60.03 C ATOM 132 O GLY A 11 -9.421 2.495 -3.860 1.00 65.11 O ATOM 0 H GLY A 11 -8.610 3.971 -0.137 1.00 20.30 H new ATOM 0 HA2 GLY A 11 -10.819 3.068 -1.824 1.00 71.43 H new ATOM 0 HA3 GLY A 11 -9.952 4.590 -1.902 1.00 71.43 H new ATOM 136 N GLY A 12 -7.643 2.953 -2.593 1.00 12.22 N ATOM 137 CA GLY A 12 -6.719 2.467 -3.593 1.00 62.20 C ATOM 138 C GLY A 12 -5.749 3.536 -4.052 1.00 12.31 C ATOM 139 O GLY A 12 -5.044 3.370 -5.045 1.00 31.21 O ATOM 0 H GLY A 12 -7.214 3.277 -1.726 1.00 12.22 H new ATOM 0 HA2 GLY A 12 -6.160 1.623 -3.188 1.00 62.20 H new ATOM 0 HA3 GLY A 12 -7.279 2.096 -4.451 1.00 62.20 H new ATOM 143 N THR A 13 -5.685 4.610 -3.318 1.00 42.20 N ATOM 144 CA THR A 13 -4.840 5.716 -3.669 1.00 35.35 C ATOM 145 C THR A 13 -3.937 6.049 -2.492 1.00 12.12 C ATOM 146 O THR A 13 -4.404 6.503 -1.437 1.00 51.41 O ATOM 147 CB THR A 13 -5.678 6.936 -4.023 1.00 33.33 C ATOM 148 OG1 THR A 13 -6.727 6.547 -4.941 1.00 64.04 O ATOM 149 CG2 THR A 13 -4.817 8.019 -4.668 1.00 1.13 C ATOM 0 H THR A 13 -6.218 4.744 -2.458 1.00 42.20 H new ATOM 0 HA THR A 13 -4.239 5.440 -4.535 1.00 35.35 H new ATOM 0 HB THR A 13 -6.111 7.337 -3.107 1.00 33.33 H new ATOM 0 HG1 THR A 13 -7.269 7.331 -5.169 1.00 64.04 H new ATOM 0 HG21 THR A 13 -5.438 8.881 -4.912 1.00 1.13 H new ATOM 0 HG22 THR A 13 -4.033 8.322 -3.974 1.00 1.13 H new ATOM 0 HG23 THR A 13 -4.364 7.629 -5.579 1.00 1.13 H new ATOM 157 N CYS A 14 -2.688 5.806 -2.673 1.00 54.02 N ATOM 158 CA CYS A 14 -1.698 6.001 -1.642 1.00 44.21 C ATOM 159 C CYS A 14 -1.040 7.363 -1.778 1.00 73.04 C ATOM 160 O CYS A 14 -0.928 7.898 -2.885 1.00 10.21 O ATOM 161 CB CYS A 14 -0.659 4.897 -1.731 1.00 71.24 C ATOM 162 SG CYS A 14 -1.389 3.227 -1.698 1.00 63.33 S ATOM 0 H CYS A 14 -2.305 5.460 -3.553 1.00 54.02 H new ATOM 0 HA CYS A 14 -2.185 5.962 -0.668 1.00 44.21 H new ATOM 0 HB2 CYS A 14 -0.086 5.019 -2.650 1.00 71.24 H new ATOM 0 HB3 CYS A 14 0.042 4.998 -0.902 1.00 71.24 H new ATOM 167 N ASN A 15 -0.621 7.909 -0.667 1.00 54.34 N ATOM 168 CA ASN A 15 0.003 9.216 -0.611 1.00 32.31 C ATOM 169 C ASN A 15 1.518 9.107 -0.755 1.00 72.15 C ATOM 170 O ASN A 15 2.103 9.740 -1.639 1.00 33.24 O ATOM 171 CB ASN A 15 -0.326 9.888 0.722 1.00 20.51 C ATOM 172 CG ASN A 15 0.341 11.246 0.899 1.00 44.21 C ATOM 173 OD1 ASN A 15 0.521 12.016 -0.049 1.00 61.33 O ATOM 174 ND2 ASN A 15 0.757 11.532 2.098 1.00 20.03 N ATOM 0 H ASN A 15 -0.702 7.455 0.243 1.00 54.34 H new ATOM 0 HA ASN A 15 -0.385 9.812 -1.437 1.00 32.31 H new ATOM 0 HB2 ASN A 15 -1.406 10.010 0.802 1.00 20.51 H new ATOM 0 HB3 ASN A 15 -0.018 9.232 1.536 1.00 20.51 H new ATOM 0 HD21 ASN A 15 1.245 12.410 2.272 1.00 20.03 H new ATOM 0 HD22 ASN A 15 0.595 10.878 2.864 1.00 20.03 H new ATOM 181 N THR A 16 2.137 8.295 0.112 1.00 12.03 N ATOM 182 CA THR A 16 3.597 8.135 0.173 1.00 21.14 C ATOM 183 C THR A 16 4.234 7.849 -1.202 1.00 1.55 C ATOM 184 O THR A 16 3.930 6.821 -1.845 1.00 12.42 O ATOM 185 CB THR A 16 4.001 7.016 1.165 1.00 74.24 C ATOM 186 OG1 THR A 16 3.439 7.295 2.454 1.00 62.33 O ATOM 187 CG2 THR A 16 5.518 6.925 1.299 1.00 73.23 C ATOM 0 H THR A 16 1.636 7.727 0.795 1.00 12.03 H new ATOM 0 HA THR A 16 3.980 9.093 0.524 1.00 21.14 H new ATOM 0 HB THR A 16 3.623 6.068 0.782 1.00 74.24 H new ATOM 0 HG1 THR A 16 2.590 6.815 2.552 1.00 62.33 H new ATOM 0 HG21 THR A 16 5.774 6.132 2.001 1.00 73.23 H new ATOM 0 HG22 THR A 16 5.957 6.704 0.326 1.00 73.23 H new ATOM 0 HG23 THR A 16 5.908 7.874 1.666 1.00 73.23 H new ATOM 195 N PRO A 17 5.119 8.764 -1.662 1.00 50.22 N ATOM 196 CA PRO A 17 5.827 8.625 -2.930 1.00 3.44 C ATOM 197 C PRO A 17 6.628 7.345 -2.966 1.00 2.14 C ATOM 198 O PRO A 17 7.445 7.086 -2.076 1.00 52.13 O ATOM 199 CB PRO A 17 6.779 9.820 -2.948 1.00 45.02 C ATOM 200 CG PRO A 17 6.167 10.809 -2.034 1.00 54.52 C ATOM 201 CD PRO A 17 5.493 10.012 -0.967 1.00 43.21 C ATOM 0 HA PRO A 17 5.146 8.594 -3.780 1.00 3.44 H new ATOM 0 HB2 PRO A 17 7.776 9.536 -2.612 1.00 45.02 H new ATOM 0 HB3 PRO A 17 6.885 10.225 -3.954 1.00 45.02 H new ATOM 0 HG2 PRO A 17 6.923 11.470 -1.610 1.00 54.52 H new ATOM 0 HG3 PRO A 17 5.452 11.440 -2.562 1.00 54.52 H new ATOM 0 HD2 PRO A 17 6.160 9.820 -0.126 1.00 43.21 H new ATOM 0 HD3 PRO A 17 4.619 10.529 -0.570 1.00 43.21 H new ATOM 209 N GLY A 18 6.362 6.532 -3.944 1.00 2.12 N ATOM 210 CA GLY A 18 7.069 5.300 -4.081 1.00 22.31 C ATOM 211 C GLY A 18 6.261 4.129 -3.608 1.00 3.22 C ATOM 212 O GLY A 18 6.623 2.976 -3.841 1.00 42.51 O ATOM 0 H GLY A 18 5.657 6.703 -4.661 1.00 2.12 H new ATOM 0 HA2 GLY A 18 7.341 5.153 -5.126 1.00 22.31 H new ATOM 0 HA3 GLY A 18 7.998 5.351 -3.514 1.00 22.31 H new ATOM 216 N CYS A 19 5.181 4.401 -2.937 1.00 53.54 N ATOM 217 CA CYS A 19 4.326 3.347 -2.489 1.00 35.23 C ATOM 218 C CYS A 19 3.151 3.231 -3.403 1.00 23.04 C ATOM 219 O CYS A 19 2.758 4.200 -4.064 1.00 62.45 O ATOM 220 CB CYS A 19 3.869 3.543 -1.063 1.00 62.13 C ATOM 221 SG CYS A 19 5.244 3.713 0.123 1.00 40.10 S ATOM 0 H CYS A 19 4.874 5.341 -2.689 1.00 53.54 H new ATOM 0 HA CYS A 19 4.902 2.422 -2.511 1.00 35.23 H new ATOM 0 HB2 CYS A 19 3.241 4.433 -1.010 1.00 62.13 H new ATOM 0 HB3 CYS A 19 3.248 2.697 -0.769 1.00 62.13 H new ATOM 226 N THR A 20 2.597 2.081 -3.430 1.00 22.23 N ATOM 227 CA THR A 20 1.546 1.741 -4.311 1.00 33.12 C ATOM 228 C THR A 20 0.534 0.872 -3.583 1.00 22.12 C ATOM 229 O THR A 20 0.874 0.222 -2.577 1.00 24.41 O ATOM 230 CB THR A 20 2.138 0.956 -5.496 1.00 12.35 C ATOM 231 OG1 THR A 20 3.178 0.071 -5.016 1.00 55.31 O ATOM 232 CG2 THR A 20 2.691 1.873 -6.575 1.00 53.24 C ATOM 0 H THR A 20 2.874 1.317 -2.813 1.00 22.23 H new ATOM 0 HA THR A 20 1.050 2.643 -4.668 1.00 33.12 H new ATOM 0 HB THR A 20 1.333 0.377 -5.948 1.00 12.35 H new ATOM 0 HG1 THR A 20 3.554 -0.430 -5.769 1.00 55.31 H new ATOM 0 HG21 THR A 20 3.097 1.273 -7.389 1.00 53.24 H new ATOM 0 HG22 THR A 20 1.892 2.509 -6.956 1.00 53.24 H new ATOM 0 HG23 THR A 20 3.481 2.495 -6.154 1.00 53.24 H new ATOM 240 N CYS A 21 -0.688 0.873 -4.042 1.00 64.21 N ATOM 241 CA CYS A 21 -1.694 0.010 -3.491 1.00 33.04 C ATOM 242 C CYS A 21 -1.547 -1.328 -4.199 1.00 71.44 C ATOM 243 O CYS A 21 -2.203 -1.606 -5.204 1.00 31.01 O ATOM 244 CB CYS A 21 -3.100 0.611 -3.689 1.00 12.42 C ATOM 245 SG CYS A 21 -4.446 -0.218 -2.780 1.00 43.44 S ATOM 0 H CYS A 21 -1.012 1.469 -4.804 1.00 64.21 H new ATOM 0 HA CYS A 21 -1.568 -0.112 -2.415 1.00 33.04 H new ATOM 0 HB2 CYS A 21 -3.074 1.658 -3.388 1.00 12.42 H new ATOM 0 HB3 CYS A 21 -3.338 0.591 -4.753 1.00 12.42 H new ATOM 250 N SER A 22 -0.579 -2.089 -3.751 1.00 22.12 N ATOM 251 CA SER A 22 -0.243 -3.346 -4.375 1.00 11.44 C ATOM 252 C SER A 22 -1.097 -4.470 -3.799 1.00 42.21 C ATOM 253 O SER A 22 -1.396 -5.463 -4.485 1.00 14.25 O ATOM 254 CB SER A 22 1.266 -3.624 -4.213 1.00 15.44 C ATOM 255 OG SER A 22 1.689 -4.764 -4.943 1.00 42.43 O ATOM 0 H SER A 22 -0.002 -1.855 -2.943 1.00 22.12 H new ATOM 0 HA SER A 22 -0.459 -3.292 -5.442 1.00 11.44 H new ATOM 0 HB2 SER A 22 1.831 -2.753 -4.546 1.00 15.44 H new ATOM 0 HB3 SER A 22 1.495 -3.767 -3.157 1.00 15.44 H new ATOM 0 HG SER A 22 2.651 -4.899 -4.811 1.00 42.43 H new ATOM 261 N TRP A 23 -1.507 -4.311 -2.567 1.00 71.41 N ATOM 262 CA TRP A 23 -2.355 -5.272 -1.923 1.00 72.41 C ATOM 263 C TRP A 23 -3.432 -4.523 -1.193 1.00 42.10 C ATOM 264 O TRP A 23 -3.268 -4.175 -0.043 1.00 53.53 O ATOM 265 CB TRP A 23 -1.558 -6.180 -0.958 1.00 35.10 C ATOM 266 CG TRP A 23 -2.390 -7.228 -0.248 1.00 44.20 C ATOM 267 CD1 TRP A 23 -3.094 -7.073 0.913 1.00 5.35 C ATOM 268 CD2 TRP A 23 -2.584 -8.590 -0.644 1.00 5.44 C ATOM 269 NE1 TRP A 23 -3.726 -8.240 1.243 1.00 14.24 N ATOM 270 CE2 TRP A 23 -3.425 -9.188 0.315 1.00 73.52 C ATOM 271 CE3 TRP A 23 -2.134 -9.359 -1.712 1.00 52.14 C ATOM 272 CZ2 TRP A 23 -3.821 -10.516 0.231 1.00 75.44 C ATOM 273 CZ3 TRP A 23 -2.529 -10.679 -1.790 1.00 62.22 C ATOM 274 CH2 TRP A 23 -3.364 -11.244 -0.825 1.00 33.23 C ATOM 0 H TRP A 23 -1.261 -3.511 -1.985 1.00 71.41 H new ATOM 0 HA TRP A 23 -2.796 -5.930 -2.672 1.00 72.41 H new ATOM 0 HB2 TRP A 23 -0.769 -6.680 -1.519 1.00 35.10 H new ATOM 0 HB3 TRP A 23 -1.070 -5.554 -0.211 1.00 35.10 H new ATOM 0 HD1 TRP A 23 -3.144 -6.160 1.488 1.00 5.35 H new ATOM 0 HE1 TRP A 23 -4.327 -8.378 2.055 1.00 14.24 H new ATOM 0 HE3 TRP A 23 -1.488 -8.932 -2.465 1.00 52.14 H new ATOM 0 HZ2 TRP A 23 -4.468 -10.956 0.976 1.00 75.44 H new ATOM 0 HZ3 TRP A 23 -2.185 -11.287 -2.614 1.00 62.22 H new ATOM 0 HH2 TRP A 23 -3.654 -12.280 -0.918 1.00 33.23 H new ATOM 285 N TRP A 24 -4.483 -4.200 -1.900 1.00 50.10 N ATOM 286 CA TRP A 24 -5.600 -3.461 -1.345 1.00 22.23 C ATOM 287 C TRP A 24 -6.187 -4.240 -0.153 1.00 52.51 C ATOM 288 O TRP A 24 -6.394 -5.466 -0.256 1.00 53.51 O ATOM 289 CB TRP A 24 -6.651 -3.232 -2.445 1.00 54.42 C ATOM 290 CG TRP A 24 -7.818 -2.418 -2.016 1.00 12.34 C ATOM 291 CD1 TRP A 24 -7.857 -1.070 -1.879 1.00 21.34 C ATOM 292 CD2 TRP A 24 -9.126 -2.895 -1.689 1.00 65.45 C ATOM 293 NE1 TRP A 24 -9.102 -0.679 -1.444 1.00 33.45 N ATOM 294 CE2 TRP A 24 -9.897 -1.780 -1.328 1.00 62.20 C ATOM 295 CE3 TRP A 24 -9.712 -4.157 -1.655 1.00 73.10 C ATOM 296 CZ2 TRP A 24 -11.223 -1.889 -0.941 1.00 12.32 C ATOM 297 CZ3 TRP A 24 -11.029 -4.263 -1.274 1.00 15.25 C ATOM 298 CH2 TRP A 24 -11.770 -3.134 -0.921 1.00 31.22 C ATOM 0 H TRP A 24 -4.594 -4.441 -2.885 1.00 50.10 H new ATOM 0 HA TRP A 24 -5.270 -2.488 -0.981 1.00 22.23 H new ATOM 0 HB2 TRP A 24 -6.172 -2.741 -3.292 1.00 54.42 H new ATOM 0 HB3 TRP A 24 -7.008 -4.200 -2.797 1.00 54.42 H new ATOM 0 HD1 TRP A 24 -7.033 -0.402 -2.081 1.00 21.34 H new ATOM 0 HE1 TRP A 24 -9.385 0.280 -1.241 1.00 33.45 H new ATOM 0 HE3 TRP A 24 -9.144 -5.036 -1.923 1.00 73.10 H new ATOM 0 HZ2 TRP A 24 -11.800 -1.019 -0.666 1.00 12.32 H new ATOM 0 HZ3 TRP A 24 -11.498 -5.236 -1.247 1.00 15.25 H new ATOM 0 HH2 TRP A 24 -12.802 -3.252 -0.625 1.00 31.22 H new ATOM 309 N PRO A 25 -6.502 -3.564 0.979 1.00 31.30 N ATOM 310 CA PRO A 25 -6.432 -2.106 1.146 1.00 42.32 C ATOM 311 C PRO A 25 -5.155 -1.591 1.864 1.00 31.30 C ATOM 312 O PRO A 25 -5.199 -0.595 2.585 1.00 11.55 O ATOM 313 CB PRO A 25 -7.665 -1.845 2.039 1.00 25.32 C ATOM 314 CG PRO A 25 -8.024 -3.180 2.653 1.00 61.54 C ATOM 315 CD PRO A 25 -6.984 -4.169 2.201 1.00 71.31 C ATOM 0 HA PRO A 25 -6.408 -1.595 0.183 1.00 42.32 H new ATOM 0 HB2 PRO A 25 -7.439 -1.109 2.810 1.00 25.32 H new ATOM 0 HB3 PRO A 25 -8.495 -1.449 1.453 1.00 25.32 H new ATOM 0 HG2 PRO A 25 -8.043 -3.111 3.741 1.00 61.54 H new ATOM 0 HG3 PRO A 25 -9.018 -3.495 2.336 1.00 61.54 H new ATOM 0 HD2 PRO A 25 -6.189 -4.290 2.937 1.00 71.31 H new ATOM 0 HD3 PRO A 25 -7.410 -5.157 2.026 1.00 71.31 H new ATOM 323 N VAL A 26 -4.040 -2.217 1.635 1.00 75.23 N ATOM 324 CA VAL A 26 -2.781 -1.808 2.241 1.00 14.14 C ATOM 325 C VAL A 26 -1.836 -1.280 1.159 1.00 14.23 C ATOM 326 O VAL A 26 -1.707 -1.879 0.076 1.00 31.15 O ATOM 327 CB VAL A 26 -2.081 -3.001 2.976 1.00 3.43 C ATOM 328 CG1 VAL A 26 -0.762 -2.569 3.627 1.00 0.33 C ATOM 329 CG2 VAL A 26 -3.003 -3.620 4.016 1.00 51.31 C ATOM 0 H VAL A 26 -3.964 -3.029 1.023 1.00 75.23 H new ATOM 0 HA VAL A 26 -3.004 -1.030 2.971 1.00 14.14 H new ATOM 0 HB VAL A 26 -1.853 -3.753 2.221 1.00 3.43 H new ATOM 0 HG11 VAL A 26 -0.306 -3.424 4.127 1.00 0.33 H new ATOM 0 HG12 VAL A 26 -0.084 -2.193 2.861 1.00 0.33 H new ATOM 0 HG13 VAL A 26 -0.957 -1.783 4.357 1.00 0.33 H new ATOM 0 HG21 VAL A 26 -2.491 -4.446 4.511 1.00 51.31 H new ATOM 0 HG22 VAL A 26 -3.275 -2.867 4.755 1.00 51.31 H new ATOM 0 HG23 VAL A 26 -3.904 -3.992 3.528 1.00 51.31 H new ATOM 339 N CYS A 27 -1.183 -0.176 1.420 1.00 40.33 N ATOM 340 CA CYS A 27 -0.216 0.285 0.495 1.00 21.13 C ATOM 341 C CYS A 27 1.065 -0.344 0.871 1.00 50.10 C ATOM 342 O CYS A 27 1.334 -0.572 2.041 1.00 0.21 O ATOM 343 CB CYS A 27 -0.018 1.769 0.546 1.00 63.11 C ATOM 344 SG CYS A 27 -1.500 2.769 0.273 1.00 43.30 S ATOM 0 H CYS A 27 -1.309 0.401 2.252 1.00 40.33 H new ATOM 0 HA CYS A 27 -0.554 0.031 -0.510 1.00 21.13 H new ATOM 0 HB2 CYS A 27 0.398 2.028 1.520 1.00 63.11 H new ATOM 0 HB3 CYS A 27 0.726 2.044 -0.202 1.00 63.11 H new ATOM 349 N THR A 28 1.833 -0.612 -0.076 1.00 55.34 N ATOM 350 CA THR A 28 3.087 -1.234 0.108 1.00 2.13 C ATOM 351 C THR A 28 4.075 -0.582 -0.812 1.00 32.43 C ATOM 352 O THR A 28 3.710 0.332 -1.562 1.00 64.13 O ATOM 353 CB THR A 28 3.016 -2.767 -0.129 1.00 45.31 C ATOM 354 OG1 THR A 28 2.293 -3.067 -1.323 1.00 34.30 O ATOM 355 CG2 THR A 28 2.389 -3.486 1.046 1.00 1.10 C ATOM 0 H THR A 28 1.615 -0.404 -1.050 1.00 55.34 H new ATOM 0 HA THR A 28 3.404 -1.105 1.143 1.00 2.13 H new ATOM 0 HB THR A 28 4.041 -3.121 -0.238 1.00 45.31 H new ATOM 0 HG1 THR A 28 1.515 -3.622 -1.104 1.00 34.30 H new ATOM 0 HG21 THR A 28 2.357 -4.556 0.843 1.00 1.10 H new ATOM 0 HG22 THR A 28 2.982 -3.305 1.942 1.00 1.10 H new ATOM 0 HG23 THR A 28 1.376 -3.116 1.201 1.00 1.10 H new ATOM 363 N ARG A 29 5.298 -1.010 -0.772 1.00 30.03 N ATOM 364 CA ARG A 29 6.293 -0.389 -1.585 1.00 61.13 C ATOM 365 C ARG A 29 6.333 -1.070 -2.952 1.00 70.24 C ATOM 366 O ARG A 29 5.812 -0.551 -3.928 1.00 24.34 O ATOM 367 CB ARG A 29 7.642 -0.463 -0.883 1.00 42.52 C ATOM 368 CG ARG A 29 8.612 0.539 -1.337 1.00 11.21 C ATOM 369 CD ARG A 29 8.186 1.920 -0.942 1.00 23.01 C ATOM 370 NE ARG A 29 9.204 2.840 -1.350 1.00 0.32 N ATOM 371 CZ ARG A 29 9.152 4.176 -1.282 1.00 4.24 C ATOM 372 NH1 ARG A 29 8.129 4.781 -0.688 1.00 34.12 N ATOM 373 NH2 ARG A 29 10.143 4.904 -1.786 1.00 25.33 N ATOM 0 H ARG A 29 5.628 -1.780 -0.190 1.00 30.03 H new ATOM 0 HA ARG A 29 6.050 0.662 -1.739 1.00 61.13 H new ATOM 0 HB2 ARG A 29 7.488 -0.343 0.189 1.00 42.52 H new ATOM 0 HB3 ARG A 29 8.064 -1.456 -1.035 1.00 42.52 H new ATOM 0 HG2 ARG A 29 9.591 0.321 -0.910 1.00 11.21 H new ATOM 0 HG3 ARG A 29 8.717 0.483 -2.421 1.00 11.21 H new ATOM 0 HD2 ARG A 29 7.236 2.173 -1.412 1.00 23.01 H new ATOM 0 HD3 ARG A 29 8.034 1.976 0.136 1.00 23.01 H new ATOM 0 HE ARG A 29 10.058 2.435 -1.733 1.00 0.32 H new ATOM 0 HH11 ARG A 29 7.376 4.227 -0.280 1.00 34.12 H new ATOM 0 HH12 ARG A 29 8.097 5.799 -0.640 1.00 34.12 H new ATOM 0 HH21 ARG A 29 10.942 4.445 -2.224 1.00 25.33 H new ATOM 0 HH22 ARG A 29 10.105 5.922 -1.735 1.00 25.33 H new ATOM 387 N ASN A 30 6.878 -2.250 -2.978 1.00 71.25 N ATOM 388 CA ASN A 30 6.954 -3.081 -4.136 1.00 55.02 C ATOM 389 C ASN A 30 6.230 -4.335 -3.760 1.00 4.44 C ATOM 390 O ASN A 30 6.389 -5.392 -4.344 1.00 24.00 O ATOM 391 CB ASN A 30 8.423 -3.394 -4.403 1.00 53.23 C ATOM 392 CG ASN A 30 9.125 -4.056 -3.219 1.00 44.30 C ATOM 393 OD1 ASN A 30 9.642 -3.378 -2.327 1.00 41.22 O ATOM 394 ND2 ASN A 30 9.138 -5.358 -3.194 1.00 43.03 N ATOM 0 H ASN A 30 7.300 -2.676 -2.153 1.00 71.25 H new ATOM 0 HA ASN A 30 6.527 -2.619 -5.026 1.00 55.02 H new ATOM 0 HB2 ASN A 30 8.496 -4.048 -5.272 1.00 53.23 H new ATOM 0 HB3 ASN A 30 8.944 -2.470 -4.655 1.00 53.23 H new ATOM 0 HD21 ASN A 30 9.585 -5.849 -2.420 1.00 43.03 H new ATOM 0 HD22 ASN A 30 8.701 -5.887 -3.949 1.00 43.03 H new