USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 146 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 GLY N :NH3+ -115:sc= 0.188 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 40:sc= 0.0782 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.473 0.590 -4.634 1.00 44.31 N ATOM 2 CA GLY A 1 10.686 1.036 -5.790 1.00 22.50 C ATOM 3 C GLY A 1 9.875 -0.131 -6.326 1.00 41.30 C ATOM 4 O GLY A 1 10.003 -1.250 -5.831 1.00 4.42 O ATOM 0 H1 GLY A 1 11.145 1.084 -3.779 1.00 44.31 H new ATOM 0 H2 GLY A 1 11.355 -0.436 -4.508 1.00 44.31 H new ATOM 0 H3 GLY A 1 12.478 0.805 -4.794 1.00 44.31 H new ATOM 0 HA2 GLY A 1 10.023 1.852 -5.500 1.00 22.50 H new ATOM 0 HA3 GLY A 1 11.346 1.422 -6.567 1.00 22.50 H new ATOM 8 N SER A 2 9.070 0.123 -7.360 1.00 24.24 N ATOM 9 CA SER A 2 8.213 -0.848 -8.023 1.00 63.34 C ATOM 10 C SER A 2 7.411 -1.686 -7.016 1.00 51.33 C ATOM 11 O SER A 2 7.512 -2.913 -6.970 1.00 14.14 O ATOM 12 CB SER A 2 9.049 -1.670 -9.015 1.00 74.32 C ATOM 13 OG SER A 2 8.228 -2.072 -10.086 1.00 22.01 O ATOM 0 H SER A 2 8.998 1.053 -7.772 1.00 24.24 H new ATOM 0 HA SER A 2 7.449 -0.331 -8.604 1.00 63.34 H new ATOM 0 HB2 SER A 2 9.885 -1.076 -9.384 1.00 74.32 H new ATOM 0 HB3 SER A 2 9.472 -2.543 -8.518 1.00 74.32 H new ATOM 0 HG SER A 2 8.756 -2.596 -10.724 1.00 22.01 H new ATOM 19 N GLY A 3 6.616 -1.011 -6.192 1.00 5.21 N ATOM 20 CA GLY A 3 5.791 -1.649 -5.192 1.00 44.40 C ATOM 21 C GLY A 3 4.824 -0.613 -4.664 1.00 50.13 C ATOM 22 O GLY A 3 3.714 -0.469 -5.184 1.00 40.11 O ATOM 0 H GLY A 3 6.531 0.005 -6.206 1.00 5.21 H new ATOM 0 HA2 GLY A 3 5.251 -2.492 -5.623 1.00 44.40 H new ATOM 0 HA3 GLY A 3 6.407 -2.045 -4.384 1.00 44.40 H new ATOM 26 N CYS A 4 5.223 0.123 -3.628 1.00 33.21 N ATOM 27 CA CYS A 4 4.395 1.144 -3.026 1.00 73.11 C ATOM 28 C CYS A 4 5.188 2.334 -2.501 1.00 64.13 C ATOM 29 O CYS A 4 6.415 2.325 -2.528 1.00 25.32 O ATOM 30 CB CYS A 4 3.618 0.471 -1.919 1.00 73.52 C ATOM 31 SG CYS A 4 2.150 1.401 -1.528 1.00 23.23 S ATOM 0 H CYS A 4 6.137 0.020 -3.187 1.00 33.21 H new ATOM 0 HA CYS A 4 3.733 1.567 -3.782 1.00 73.11 H new ATOM 0 HB2 CYS A 4 3.345 -0.540 -2.222 1.00 73.52 H new ATOM 0 HB3 CYS A 4 4.244 0.380 -1.032 1.00 73.52 H new ATOM 36 N ASP A 5 4.460 3.335 -2.005 1.00 2.42 N ATOM 37 CA ASP A 5 4.971 4.587 -1.470 1.00 0.03 C ATOM 38 C ASP A 5 4.066 5.045 -0.326 1.00 3.34 C ATOM 39 O ASP A 5 3.010 4.449 -0.066 1.00 24.43 O ATOM 40 CB ASP A 5 4.982 5.651 -2.580 1.00 41.40 C ATOM 41 CG ASP A 5 5.832 5.214 -3.770 1.00 25.22 C ATOM 42 OD1 ASP A 5 7.074 5.165 -3.607 1.00 74.13 O ATOM 43 OD2 ASP A 5 5.235 4.852 -4.808 1.00 63.32 O ATOM 0 H ASP A 5 3.442 3.286 -1.966 1.00 2.42 H new ATOM 0 HA ASP A 5 5.986 4.445 -1.100 1.00 0.03 H new ATOM 0 HB2 ASP A 5 3.961 5.842 -2.912 1.00 41.40 H new ATOM 0 HB3 ASP A 5 5.368 6.589 -2.181 1.00 41.40 H new ATOM 48 N ASP A 6 4.490 6.093 0.378 1.00 11.30 N ATOM 49 CA ASP A 6 3.804 6.728 1.508 1.00 34.50 C ATOM 50 C ASP A 6 2.447 7.311 1.098 1.00 21.22 C ATOM 51 O ASP A 6 1.497 7.310 1.883 1.00 13.42 O ATOM 52 CB ASP A 6 4.674 7.858 2.085 1.00 33.34 C ATOM 53 CG ASP A 6 4.728 9.040 1.119 1.00 13.25 C ATOM 54 OD1 ASP A 6 5.411 8.874 0.079 1.00 20.41 O ATOM 55 OD2 ASP A 6 4.008 10.043 1.314 1.00 70.02 O ATOM 0 H ASP A 6 5.376 6.551 0.164 1.00 11.30 H new ATOM 0 HA ASP A 6 3.636 5.956 2.259 1.00 34.50 H new ATOM 0 HB2 ASP A 6 4.269 8.183 3.044 1.00 33.34 H new ATOM 0 HB3 ASP A 6 5.682 7.489 2.273 1.00 33.34 H new ATOM 60 N LYS A 7 2.319 7.725 -0.164 1.00 33.20 N ATOM 61 CA LYS A 7 1.099 8.309 -0.713 1.00 50.51 C ATOM 62 C LYS A 7 -0.079 7.350 -0.621 1.00 14.30 C ATOM 63 O LYS A 7 -1.227 7.778 -0.510 1.00 41.40 O ATOM 64 CB LYS A 7 1.364 8.771 -2.151 1.00 33.45 C ATOM 65 CG LYS A 7 2.425 9.883 -2.157 1.00 32.24 C ATOM 66 CD LYS A 7 2.701 10.400 -3.566 1.00 45.01 C ATOM 67 CE LYS A 7 3.645 11.612 -3.554 1.00 24.25 C ATOM 68 NZ LYS A 7 3.013 12.862 -3.071 1.00 34.00 N ATOM 0 H LYS A 7 3.076 7.661 -0.844 1.00 33.20 H new ATOM 0 HA LYS A 7 0.820 9.177 -0.116 1.00 50.51 H new ATOM 0 HB2 LYS A 7 1.703 7.930 -2.756 1.00 33.45 H new ATOM 0 HB3 LYS A 7 0.440 9.135 -2.601 1.00 33.45 H new ATOM 0 HG2 LYS A 7 2.090 10.707 -1.527 1.00 32.24 H new ATOM 0 HG3 LYS A 7 3.350 9.504 -1.722 1.00 32.24 H new ATOM 0 HD2 LYS A 7 3.140 9.603 -4.166 1.00 45.01 H new ATOM 0 HD3 LYS A 7 1.760 10.676 -4.043 1.00 45.01 H new ATOM 0 HE2 LYS A 7 4.504 11.384 -2.924 1.00 24.25 H new ATOM 0 HE3 LYS A 7 4.024 11.775 -4.563 1.00 24.25 H new ATOM 0 HZ1 LYS A 7 3.710 13.634 -3.091 1.00 34.00 H new ATOM 0 HZ2 LYS A 7 2.210 13.105 -3.685 1.00 34.00 H new ATOM 0 HZ3 LYS A 7 2.675 12.726 -2.097 1.00 34.00 H new ATOM 82 N CYS A 8 0.186 6.043 -0.628 1.00 14.43 N ATOM 83 CA CYS A 8 -0.862 5.034 -0.529 1.00 51.34 C ATOM 84 C CYS A 8 -1.446 4.930 0.898 1.00 23.50 C ATOM 85 O CYS A 8 -2.485 4.303 1.101 1.00 12.52 O ATOM 86 CB CYS A 8 -0.313 3.722 -1.063 1.00 22.25 C ATOM 87 SG CYS A 8 -1.412 2.279 -0.972 1.00 40.34 S ATOM 0 H CYS A 8 1.128 5.659 -0.702 1.00 14.43 H new ATOM 0 HA CYS A 8 -1.716 5.324 -1.142 1.00 51.34 H new ATOM 0 HB2 CYS A 8 -0.032 3.870 -2.106 1.00 22.25 H new ATOM 0 HB3 CYS A 8 0.601 3.488 -0.517 1.00 22.25 H new ATOM 92 N GLY A 9 -0.770 5.448 1.925 1.00 42.33 N ATOM 93 CA GLY A 9 -1.263 5.442 3.295 1.00 72.14 C ATOM 94 C GLY A 9 -1.103 4.133 4.040 1.00 14.10 C ATOM 95 O GLY A 9 -2.015 3.728 4.759 1.00 20.52 O ATOM 0 H GLY A 9 0.145 5.887 1.823 1.00 42.33 H new ATOM 0 HA2 GLY A 9 -0.745 6.223 3.852 1.00 72.14 H new ATOM 0 HA3 GLY A 9 -2.320 5.706 3.283 1.00 72.14 H new ATOM 99 N CYS A 10 -0.012 3.410 3.808 1.00 5.22 N ATOM 100 CA CYS A 10 0.287 2.165 4.471 1.00 62.31 C ATOM 101 C CYS A 10 1.791 1.902 4.458 1.00 14.45 C ATOM 102 O CYS A 10 2.486 2.520 3.650 1.00 32.53 O ATOM 103 CB CYS A 10 -0.415 1.036 3.727 1.00 62.33 C ATOM 104 SG CYS A 10 0.545 0.198 2.431 1.00 1.01 S ATOM 0 H CYS A 10 0.701 3.689 3.134 1.00 5.22 H new ATOM 0 HA CYS A 10 -0.055 2.219 5.504 1.00 62.31 H new ATOM 0 HB2 CYS A 10 -0.727 0.289 4.457 1.00 62.33 H new ATOM 0 HB3 CYS A 10 -1.321 1.438 3.274 1.00 62.33 H new ATOM 109 N ALA A 11 2.248 0.876 5.185 1.00 71.12 N ATOM 110 CA ALA A 11 3.652 0.487 5.237 1.00 22.53 C ATOM 111 C ALA A 11 4.195 0.346 3.806 1.00 43.10 C ATOM 112 O ALA A 11 3.619 -0.372 2.970 1.00 12.31 O ATOM 113 CB ALA A 11 3.805 -0.825 6.013 1.00 32.04 C ATOM 0 H ALA A 11 1.642 0.289 5.758 1.00 71.12 H new ATOM 0 HA ALA A 11 4.227 1.255 5.755 1.00 22.53 H new ATOM 0 HB1 ALA A 11 4.857 -1.107 6.046 1.00 32.04 H new ATOM 0 HB2 ALA A 11 3.432 -0.693 7.029 1.00 32.04 H new ATOM 0 HB3 ALA A 11 3.234 -1.610 5.517 1.00 32.04 H new ATOM 119 N VAL A 12 5.267 1.084 3.517 1.00 12.13 N ATOM 120 CA VAL A 12 5.937 1.107 2.223 1.00 51.23 C ATOM 121 C VAL A 12 6.520 -0.280 1.921 1.00 4.32 C ATOM 122 O VAL A 12 6.002 -0.879 0.975 1.00 64.52 O ATOM 123 CB VAL A 12 6.914 2.300 2.139 1.00 21.51 C ATOM 124 CG1 VAL A 12 7.771 2.256 0.867 1.00 73.12 C ATOM 125 CG2 VAL A 12 6.087 3.593 2.146 1.00 2.15 C ATOM 0 H VAL A 12 5.705 1.701 4.201 1.00 12.13 H new ATOM 0 HA VAL A 12 5.233 1.294 1.412 1.00 51.23 H new ATOM 0 HB VAL A 12 7.592 2.254 2.991 1.00 21.51 H new ATOM 0 HG11 VAL A 12 8.443 3.114 0.851 1.00 73.12 H new ATOM 0 HG12 VAL A 12 8.356 1.337 0.854 1.00 73.12 H new ATOM 0 HG13 VAL A 12 7.123 2.286 -0.009 1.00 73.12 H new ATOM 0 HG21 VAL A 12 6.755 4.452 2.087 1.00 2.15 H new ATOM 0 HG22 VAL A 12 5.413 3.598 1.290 1.00 2.15 H new ATOM 0 HG23 VAL A 12 5.505 3.648 3.066 1.00 2.15 H new ATOM 135 N PRO A 13 7.496 -0.823 2.692 1.00 52.22 N ATOM 136 CA PRO A 13 8.090 -2.152 2.488 1.00 24.04 C ATOM 137 C PRO A 13 7.086 -3.203 2.990 1.00 71.15 C ATOM 138 O PRO A 13 7.306 -3.948 3.950 1.00 75.43 O ATOM 139 CB PRO A 13 9.393 -2.137 3.301 1.00 53.11 C ATOM 140 CG PRO A 13 9.034 -1.240 4.479 1.00 52.12 C ATOM 141 CD PRO A 13 8.164 -0.179 3.819 1.00 51.13 C ATOM 0 HA PRO A 13 8.308 -2.393 1.448 1.00 24.04 H new ATOM 0 HB2 PRO A 13 9.681 -3.137 3.625 1.00 53.11 H new ATOM 0 HB3 PRO A 13 10.227 -1.736 2.725 1.00 53.11 H new ATOM 0 HG2 PRO A 13 8.496 -1.783 5.256 1.00 52.12 H new ATOM 0 HG3 PRO A 13 9.919 -0.808 4.947 1.00 52.12 H new ATOM 0 HD2 PRO A 13 7.435 0.217 4.526 1.00 51.13 H new ATOM 0 HD3 PRO A 13 8.769 0.662 3.481 1.00 51.13 H new ATOM 149 N CYS A 14 5.944 -3.234 2.322 1.00 50.44 N ATOM 150 CA CYS A 14 4.802 -4.074 2.579 1.00 23.22 C ATOM 151 C CYS A 14 5.148 -5.564 2.525 1.00 64.40 C ATOM 152 O CYS A 14 5.775 -5.999 1.554 1.00 54.41 O ATOM 153 CB CYS A 14 3.716 -3.692 1.572 1.00 11.12 C ATOM 154 SG CYS A 14 2.137 -3.380 2.385 1.00 42.14 S ATOM 0 H CYS A 14 5.787 -2.620 1.523 1.00 50.44 H new ATOM 0 HA CYS A 14 4.442 -3.910 3.595 1.00 23.22 H new ATOM 0 HB2 CYS A 14 4.025 -2.803 1.023 1.00 11.12 H new ATOM 0 HB3 CYS A 14 3.598 -4.493 0.842 1.00 11.12 H new ATOM 159 N PRO A 15 4.717 -6.363 3.519 1.00 0.45 N ATOM 160 CA PRO A 15 5.006 -7.790 3.544 1.00 12.00 C ATOM 161 C PRO A 15 4.313 -8.524 2.395 1.00 53.10 C ATOM 162 O PRO A 15 4.879 -9.473 1.862 1.00 50.43 O ATOM 163 CB PRO A 15 4.593 -8.277 4.931 1.00 34.32 C ATOM 164 CG PRO A 15 3.549 -7.271 5.401 1.00 25.13 C ATOM 165 CD PRO A 15 3.970 -5.976 4.709 1.00 43.42 C ATOM 0 HA PRO A 15 6.064 -7.998 3.383 1.00 12.00 H new ATOM 0 HB2 PRO A 15 4.181 -9.285 4.890 1.00 34.32 H new ATOM 0 HB3 PRO A 15 5.446 -8.309 5.609 1.00 34.32 H new ATOM 0 HG2 PRO A 15 2.542 -7.572 5.112 1.00 25.13 H new ATOM 0 HG3 PRO A 15 3.552 -7.166 6.486 1.00 25.13 H new ATOM 0 HD2 PRO A 15 3.098 -5.378 4.442 1.00 43.42 H new ATOM 0 HD3 PRO A 15 4.584 -5.365 5.371 1.00 43.42 H new ATOM 173 N GLY A 16 3.155 -8.050 1.934 1.00 55.43 N ATOM 174 CA GLY A 16 2.408 -8.631 0.830 1.00 51.00 C ATOM 175 C GLY A 16 1.644 -7.521 0.111 1.00 43.23 C ATOM 176 O GLY A 16 1.575 -6.384 0.601 1.00 62.51 O ATOM 0 H GLY A 16 2.702 -7.228 2.333 1.00 55.43 H new ATOM 0 HA2 GLY A 16 3.086 -9.131 0.138 1.00 51.00 H new ATOM 0 HA3 GLY A 16 1.715 -9.387 1.200 1.00 51.00 H new ATOM 180 N GLY A 17 1.057 -7.823 -1.046 1.00 55.04 N ATOM 181 CA GLY A 17 0.298 -6.880 -1.864 1.00 53.02 C ATOM 182 C GLY A 17 -1.015 -7.437 -2.401 1.00 12.12 C ATOM 183 O GLY A 17 -1.624 -6.796 -3.253 1.00 65.41 O ATOM 0 H GLY A 17 1.098 -8.758 -1.451 1.00 55.04 H new ATOM 0 HA2 GLY A 17 0.087 -5.990 -1.271 1.00 53.02 H new ATOM 0 HA3 GLY A 17 0.917 -6.565 -2.704 1.00 53.02 H new ATOM 187 N THR A 18 -1.467 -8.587 -1.900 1.00 43.11 N ATOM 188 CA THR A 18 -2.706 -9.234 -2.319 1.00 64.02 C ATOM 189 C THR A 18 -3.696 -9.242 -1.143 1.00 72.21 C ATOM 190 O THR A 18 -4.859 -8.873 -1.314 1.00 62.51 O ATOM 191 CB THR A 18 -2.361 -10.626 -2.882 1.00 51.34 C ATOM 192 OG1 THR A 18 -1.307 -10.530 -3.828 1.00 72.21 O ATOM 193 CG2 THR A 18 -3.535 -11.264 -3.616 1.00 2.01 C ATOM 0 H THR A 18 -0.969 -9.104 -1.176 1.00 43.11 H new ATOM 0 HA THR A 18 -3.207 -8.691 -3.121 1.00 64.02 H new ATOM 0 HB THR A 18 -2.084 -11.234 -2.021 1.00 51.34 H new ATOM 0 HG1 THR A 18 -1.097 -11.422 -4.176 1.00 72.21 H new ATOM 0 HG21 THR A 18 -3.240 -12.243 -3.993 1.00 2.01 H new ATOM 0 HG22 THR A 18 -4.375 -11.378 -2.930 1.00 2.01 H new ATOM 0 HG23 THR A 18 -3.831 -10.628 -4.450 1.00 2.01 H new ATOM 201 N GLY A 19 -3.241 -9.561 0.074 1.00 10.34 N ATOM 202 CA GLY A 19 -4.091 -9.585 1.265 1.00 24.44 C ATOM 203 C GLY A 19 -4.218 -8.215 1.948 1.00 35.21 C ATOM 204 O GLY A 19 -5.174 -7.974 2.681 1.00 40.21 O ATOM 0 H GLY A 19 -2.269 -9.810 0.259 1.00 10.34 H new ATOM 0 HA2 GLY A 19 -5.084 -9.938 0.987 1.00 24.44 H new ATOM 0 HA3 GLY A 19 -3.685 -10.303 1.978 1.00 24.44 H new ATOM 208 N CYS A 20 -3.261 -7.307 1.718 1.00 34.12 N ATOM 209 CA CYS A 20 -3.224 -5.950 2.268 1.00 14.24 C ATOM 210 C CYS A 20 -4.391 -5.101 1.727 1.00 2.34 C ATOM 211 O CYS A 20 -5.140 -5.561 0.864 1.00 10.00 O ATOM 212 CB CYS A 20 -1.865 -5.345 1.891 1.00 65.23 C ATOM 213 SG CYS A 20 -1.566 -3.708 2.575 1.00 71.43 S ATOM 0 H CYS A 20 -2.460 -7.508 1.119 1.00 34.12 H new ATOM 0 HA CYS A 20 -3.339 -5.971 3.352 1.00 14.24 H new ATOM 0 HB2 CYS A 20 -1.076 -6.016 2.229 1.00 65.23 H new ATOM 0 HB3 CYS A 20 -1.794 -5.290 0.805 1.00 65.23 H new ATOM 218 N ARG A 21 -4.541 -3.835 2.162 1.00 65.20 N ATOM 219 CA ARG A 21 -5.605 -2.970 1.673 1.00 60.04 C ATOM 220 C ARG A 21 -4.959 -1.884 0.835 1.00 50.41 C ATOM 221 O ARG A 21 -5.008 -0.713 1.193 1.00 30.35 O ATOM 222 CB ARG A 21 -6.568 -2.493 2.785 1.00 24.11 C ATOM 223 CG ARG A 21 -5.925 -1.968 4.077 1.00 23.33 C ATOM 224 CD ARG A 21 -5.723 -3.092 5.100 1.00 72.23 C ATOM 225 NE ARG A 21 -4.751 -2.737 6.147 1.00 43.43 N ATOM 226 CZ ARG A 21 -4.041 -3.621 6.860 1.00 42.10 C ATOM 227 NH1 ARG A 21 -4.143 -4.930 6.645 1.00 1.40 N ATOM 228 NH2 ARG A 21 -3.205 -3.195 7.793 1.00 4.11 N ATOM 0 H ARG A 21 -3.931 -3.398 2.853 1.00 65.20 H new ATOM 0 HA ARG A 21 -6.290 -3.522 1.029 1.00 60.04 H new ATOM 0 HB2 ARG A 21 -7.198 -1.704 2.374 1.00 24.11 H new ATOM 0 HB3 ARG A 21 -7.225 -3.323 3.045 1.00 24.11 H new ATOM 0 HG2 ARG A 21 -4.964 -1.508 3.846 1.00 23.33 H new ATOM 0 HG3 ARG A 21 -6.555 -1.190 4.509 1.00 23.33 H new ATOM 0 HD2 ARG A 21 -6.680 -3.332 5.564 1.00 72.23 H new ATOM 0 HD3 ARG A 21 -5.384 -3.991 4.585 1.00 72.23 H new ATOM 0 HE ARG A 21 -4.608 -1.746 6.344 1.00 43.43 H new ATOM 0 HH11 ARG A 21 -4.773 -5.281 5.923 1.00 1.40 H new ATOM 0 HH12 ARG A 21 -3.591 -5.583 7.202 1.00 1.40 H new ATOM 0 HH21 ARG A 21 -3.102 -2.195 7.968 1.00 4.11 H new ATOM 0 HH22 ARG A 21 -2.663 -3.866 8.337 1.00 4.11 H new ATOM 242 N CYS A 22 -4.186 -2.282 -0.185 1.00 75.21 N ATOM 243 CA CYS A 22 -3.528 -1.335 -1.073 1.00 42.34 C ATOM 244 C CYS A 22 -4.502 -0.757 -2.086 1.00 34.10 C ATOM 245 O CYS A 22 -4.257 0.353 -2.535 1.00 60.01 O ATOM 246 CB CYS A 22 -2.253 -1.907 -1.691 1.00 22.42 C ATOM 247 SG CYS A 22 -0.740 -1.777 -0.674 1.00 0.24 S ATOM 0 H CYS A 22 -4.005 -3.260 -0.410 1.00 75.21 H new ATOM 0 HA CYS A 22 -3.190 -0.492 -0.470 1.00 42.34 H new ATOM 0 HB2 CYS A 22 -2.424 -2.959 -1.919 1.00 22.42 H new ATOM 0 HB3 CYS A 22 -2.074 -1.400 -2.639 1.00 22.42 H new ATOM 252 N THR A 23 -5.583 -1.449 -2.422 1.00 61.33 N ATOM 253 CA THR A 23 -6.583 -0.940 -3.336 1.00 13.40 C ATOM 254 C THR A 23 -7.562 -0.245 -2.384 1.00 2.22 C ATOM 255 O THR A 23 -8.362 -0.886 -1.703 1.00 14.30 O ATOM 256 CB THR A 23 -7.144 -2.089 -4.186 1.00 51.22 C ATOM 257 OG1 THR A 23 -7.441 -3.224 -3.388 1.00 54.44 O ATOM 258 CG2 THR A 23 -6.098 -2.506 -5.226 1.00 2.54 C ATOM 0 H THR A 23 -5.787 -2.382 -2.064 1.00 61.33 H new ATOM 0 HA THR A 23 -6.242 -0.237 -4.096 1.00 13.40 H new ATOM 0 HB THR A 23 -8.058 -1.736 -4.663 1.00 51.22 H new ATOM 0 HG1 THR A 23 -7.846 -2.934 -2.544 1.00 54.44 H new ATOM 0 HG21 THR A 23 -6.492 -3.322 -5.832 1.00 2.54 H new ATOM 0 HG22 THR A 23 -5.865 -1.657 -5.868 1.00 2.54 H new ATOM 0 HG23 THR A 23 -5.192 -2.836 -4.718 1.00 2.54 H new ATOM 266 N SER A 24 -7.374 1.055 -2.177 1.00 52.41 N ATOM 267 CA SER A 24 -8.194 1.856 -1.288 1.00 53.41 C ATOM 268 C SER A 24 -8.173 3.277 -1.852 1.00 52.12 C ATOM 269 O SER A 24 -7.251 4.044 -1.572 1.00 0.35 O ATOM 270 CB SER A 24 -7.635 1.713 0.144 1.00 22.22 C ATOM 271 OG SER A 24 -8.534 2.092 1.171 1.00 0.24 O ATOM 0 H SER A 24 -6.633 1.587 -2.633 1.00 52.41 H new ATOM 0 HA SER A 24 -9.236 1.541 -1.228 1.00 53.41 H new ATOM 0 HB2 SER A 24 -7.340 0.676 0.302 1.00 22.22 H new ATOM 0 HB3 SER A 24 -6.732 2.317 0.229 1.00 22.22 H new ATOM 0 HG SER A 24 -8.104 1.970 2.043 1.00 0.24 H new ATOM 277 N ALA A 25 -9.134 3.578 -2.728 1.00 45.14 N ATOM 278 CA ALA A 25 -9.313 4.867 -3.385 1.00 45.13 C ATOM 279 C ALA A 25 -10.775 5.277 -3.254 1.00 14.20 C ATOM 280 O ALA A 25 -11.653 4.402 -3.229 1.00 13.03 O ATOM 281 CB ALA A 25 -8.915 4.782 -4.859 1.00 13.31 C ATOM 0 H ALA A 25 -9.839 2.896 -3.009 1.00 45.14 H new ATOM 0 HA ALA A 25 -8.673 5.611 -2.911 1.00 45.13 H new ATOM 0 HB1 ALA A 25 -9.056 5.754 -5.331 1.00 13.31 H new ATOM 0 HB2 ALA A 25 -7.868 4.490 -4.937 1.00 13.31 H new ATOM 0 HB3 ALA A 25 -9.537 4.041 -5.362 1.00 13.31 H new ATOM 287 N ARG A 26 -11.034 6.580 -3.142 1.00 3.23 N ATOM 288 CA ARG A 26 -12.349 7.195 -3.007 1.00 51.53 C ATOM 289 C ARG A 26 -12.196 8.691 -3.235 1.00 21.34 C ATOM 290 O ARG A 26 -11.037 9.164 -3.295 1.00 1.24 O ATOM 291 CB ARG A 26 -12.946 6.899 -1.615 1.00 25.22 C ATOM 292 CG ARG A 26 -12.121 7.447 -0.428 1.00 22.33 C ATOM 293 CD ARG A 26 -12.677 8.750 0.157 1.00 25.02 C ATOM 294 NE ARG A 26 -13.988 8.541 0.785 1.00 3.01 N ATOM 295 CZ ARG A 26 -14.237 8.136 2.034 1.00 24.43 C ATOM 296 NH1 ARG A 26 -13.267 7.941 2.925 1.00 75.23 N ATOM 297 NH2 ARG A 26 -15.498 7.911 2.370 1.00 32.11 N ATOM 0 H ARG A 26 -10.285 7.273 -3.143 1.00 3.23 H new ATOM 0 HA ARG A 26 -13.037 6.781 -3.744 1.00 51.53 H new ATOM 0 HB2 ARG A 26 -13.950 7.322 -1.568 1.00 25.22 H new ATOM 0 HB3 ARG A 26 -13.049 5.820 -1.501 1.00 25.22 H new ATOM 0 HG2 ARG A 26 -12.085 6.692 0.358 1.00 22.33 H new ATOM 0 HG3 ARG A 26 -11.095 7.615 -0.756 1.00 22.33 H new ATOM 0 HD2 ARG A 26 -11.978 9.147 0.894 1.00 25.02 H new ATOM 0 HD3 ARG A 26 -12.765 9.496 -0.633 1.00 25.02 H new ATOM 0 HE ARG A 26 -14.803 8.726 0.200 1.00 3.01 H new ATOM 0 HH11 ARG A 26 -12.294 8.101 2.663 1.00 75.23 H new ATOM 0 HH12 ARG A 26 -13.497 7.631 3.869 1.00 75.23 H new ATOM 0 HH21 ARG A 26 -16.241 8.048 1.684 1.00 32.11 H new ATOM 0 HH22 ARG A 26 -15.727 7.601 3.314 1.00 32.11 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 0.086 -2.063 1.615 1.00 51.24 CD HETATM 313 CD CD A 120 0.177 0.486 -0.150 1.00 5.41 CD