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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.175 USER MOD Single : A 7 LYS NZ :NH3+ -159:sc= 1.12 (180deg=0.815) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0137 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0461 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.515 7.307 -12.164 1.00 44.34 N ATOM 2 CA GLY A 1 -7.174 7.483 -10.750 1.00 0.40 C ATOM 3 C GLY A 1 -7.105 6.152 -10.023 1.00 64.33 C ATOM 4 O GLY A 1 -8.098 5.697 -9.459 1.00 3.24 O ATOM 0 H1 GLY A 1 -7.554 8.236 -12.630 1.00 44.34 H new ATOM 0 H2 GLY A 1 -6.792 6.718 -12.625 1.00 44.34 H new ATOM 0 H3 GLY A 1 -8.442 6.842 -12.242 1.00 44.34 H new ATOM 0 HA2 GLY A 1 -6.215 7.994 -10.667 1.00 0.40 H new ATOM 0 HA3 GLY A 1 -7.917 8.121 -10.272 1.00 0.40 H new ATOM 8 N SER A 2 -5.937 5.521 -10.041 1.00 73.21 N ATOM 9 CA SER A 2 -5.619 4.255 -9.401 1.00 73.24 C ATOM 10 C SER A 2 -4.533 4.580 -8.366 1.00 71.33 C ATOM 11 O SER A 2 -4.390 5.729 -7.937 1.00 2.42 O ATOM 12 CB SER A 2 -5.215 3.245 -10.491 1.00 23.13 C ATOM 13 OG SER A 2 -4.942 1.947 -9.998 1.00 32.42 O ATOM 0 H SER A 2 -5.134 5.908 -10.537 1.00 73.21 H new ATOM 0 HA SER A 2 -6.450 3.783 -8.877 1.00 73.24 H new ATOM 0 HB2 SER A 2 -6.015 3.182 -11.228 1.00 23.13 H new ATOM 0 HB3 SER A 2 -4.332 3.619 -11.010 1.00 23.13 H new ATOM 0 HG SER A 2 -4.695 1.360 -10.742 1.00 32.42 H new ATOM 19 N GLY A 3 -3.765 3.589 -7.934 1.00 1.44 N ATOM 20 CA GLY A 3 -2.706 3.756 -6.968 1.00 0.23 C ATOM 21 C GLY A 3 -2.823 2.669 -5.926 1.00 55.22 C ATOM 22 O GLY A 3 -1.988 1.763 -5.911 1.00 54.41 O ATOM 0 H GLY A 3 -3.869 2.627 -8.258 1.00 1.44 H new ATOM 0 HA2 GLY A 3 -1.735 3.704 -7.460 1.00 0.23 H new ATOM 0 HA3 GLY A 3 -2.774 4.738 -6.499 1.00 0.23 H new ATOM 26 N CYS A 4 -3.823 2.744 -5.039 1.00 64.43 N ATOM 27 CA CYS A 4 -4.042 1.787 -3.982 1.00 65.23 C ATOM 28 C CYS A 4 -5.418 1.891 -3.340 1.00 51.40 C ATOM 29 O CYS A 4 -6.006 2.968 -3.300 1.00 11.23 O ATOM 30 CB CYS A 4 -3.121 2.206 -2.842 1.00 24.31 C ATOM 31 SG CYS A 4 -1.348 1.922 -3.030 1.00 35.15 S ATOM 0 H CYS A 4 -4.512 3.496 -5.049 1.00 64.43 H new ATOM 0 HA CYS A 4 -3.896 0.796 -4.412 1.00 65.23 H new ATOM 0 HB2 CYS A 4 -3.271 3.271 -2.667 1.00 24.31 H new ATOM 0 HB3 CYS A 4 -3.448 1.686 -1.941 1.00 24.31 H new ATOM 36 N ASP A 5 -5.790 0.806 -2.667 1.00 34.52 N ATOM 37 CA ASP A 5 -6.997 0.554 -1.890 1.00 24.13 C ATOM 38 C ASP A 5 -6.599 -0.553 -0.899 1.00 2.00 C ATOM 39 O ASP A 5 -5.472 -1.066 -0.939 1.00 14.23 O ATOM 40 CB ASP A 5 -8.172 0.072 -2.757 1.00 5.52 C ATOM 41 CG ASP A 5 -8.542 1.010 -3.899 1.00 54.54 C ATOM 42 OD1 ASP A 5 -9.021 2.145 -3.650 1.00 62.43 O ATOM 43 OD2 ASP A 5 -8.342 0.603 -5.066 1.00 20.02 O ATOM 0 H ASP A 5 -5.181 -0.012 -2.653 1.00 34.52 H new ATOM 0 HA ASP A 5 -7.341 1.469 -1.408 1.00 24.13 H new ATOM 0 HB2 ASP A 5 -7.924 -0.905 -3.172 1.00 5.52 H new ATOM 0 HB3 ASP A 5 -9.045 -0.065 -2.119 1.00 5.52 H new ATOM 48 N ASP A 6 -7.508 -0.972 -0.030 1.00 33.22 N ATOM 49 CA ASP A 6 -7.337 -2.024 0.988 1.00 51.34 C ATOM 50 C ASP A 6 -7.323 -3.429 0.387 1.00 2.02 C ATOM 51 O ASP A 6 -7.231 -4.432 1.091 1.00 74.24 O ATOM 52 CB ASP A 6 -8.405 -1.917 2.082 1.00 60.45 C ATOM 53 CG ASP A 6 -9.802 -1.757 1.510 1.00 13.21 C ATOM 54 OD1 ASP A 6 -10.086 -0.681 0.930 1.00 24.13 O ATOM 55 OD2 ASP A 6 -10.594 -2.713 1.622 1.00 1.31 O ATOM 0 H ASP A 6 -8.444 -0.568 -0.007 1.00 33.22 H new ATOM 0 HA ASP A 6 -6.358 -1.859 1.439 1.00 51.34 H new ATOM 0 HB2 ASP A 6 -8.371 -2.809 2.708 1.00 60.45 H new ATOM 0 HB3 ASP A 6 -8.179 -1.067 2.726 1.00 60.45 H new ATOM 60 N LYS A 7 -7.390 -3.516 -0.934 1.00 73.23 N ATOM 61 CA LYS A 7 -7.362 -4.752 -1.711 1.00 0.02 C ATOM 62 C LYS A 7 -5.943 -5.014 -2.209 1.00 64.41 C ATOM 63 O LYS A 7 -5.614 -6.121 -2.632 1.00 53.13 O ATOM 64 CB LYS A 7 -8.352 -4.641 -2.883 1.00 14.32 C ATOM 65 CG LYS A 7 -7.826 -3.780 -4.049 1.00 23.42 C ATOM 66 CD LYS A 7 -8.955 -3.196 -4.901 1.00 10.13 C ATOM 67 CE LYS A 7 -8.389 -2.612 -6.201 1.00 73.42 C ATOM 68 NZ LYS A 7 -9.231 -1.517 -6.715 1.00 62.22 N ATOM 0 H LYS A 7 -7.469 -2.688 -1.524 1.00 73.23 H new ATOM 0 HA LYS A 7 -7.662 -5.593 -1.085 1.00 0.02 H new ATOM 0 HB2 LYS A 7 -8.579 -5.641 -3.253 1.00 14.32 H new ATOM 0 HB3 LYS A 7 -9.287 -4.215 -2.520 1.00 14.32 H new ATOM 0 HG2 LYS A 7 -7.218 -2.968 -3.651 1.00 23.42 H new ATOM 0 HG3 LYS A 7 -7.175 -4.386 -4.679 1.00 23.42 H new ATOM 0 HD2 LYS A 7 -9.686 -3.971 -5.130 1.00 10.13 H new ATOM 0 HD3 LYS A 7 -9.478 -2.420 -4.342 1.00 10.13 H new ATOM 0 HE2 LYS A 7 -7.378 -2.243 -6.025 1.00 73.42 H new ATOM 0 HE3 LYS A 7 -8.315 -3.398 -6.952 1.00 73.42 H new ATOM 0 HZ1 LYS A 7 -9.047 -1.385 -7.730 1.00 62.22 H new ATOM 0 HZ2 LYS A 7 -10.234 -1.754 -6.573 1.00 62.22 H new ATOM 0 HZ3 LYS A 7 -9.007 -0.638 -6.205 1.00 62.22 H new ATOM 82 N CYS A 8 -5.078 -3.996 -2.152 1.00 63.44 N ATOM 83 CA CYS A 8 -3.703 -4.068 -2.609 1.00 51.42 C ATOM 84 C CYS A 8 -2.683 -4.190 -1.487 1.00 63.15 C ATOM 85 O CYS A 8 -1.541 -3.729 -1.632 1.00 45.31 O ATOM 86 CB CYS A 8 -3.418 -2.893 -3.509 1.00 41.13 C ATOM 87 SG CYS A 8 -3.074 -1.341 -2.681 1.00 22.54 S ATOM 0 H CYS A 8 -5.329 -3.081 -1.777 1.00 63.44 H new ATOM 0 HA CYS A 8 -3.594 -4.995 -3.172 1.00 51.42 H new ATOM 0 HB2 CYS A 8 -2.566 -3.142 -4.141 1.00 41.13 H new ATOM 0 HB3 CYS A 8 -4.274 -2.749 -4.169 1.00 41.13 H new ATOM 92 N GLY A 9 -3.116 -4.724 -0.353 1.00 71.45 N ATOM 93 CA GLY A 9 -2.235 -4.945 0.778 1.00 61.44 C ATOM 94 C GLY A 9 -1.801 -3.631 1.379 1.00 45.33 C ATOM 95 O GLY A 9 -0.610 -3.376 1.579 1.00 54.23 O ATOM 0 H GLY A 9 -4.081 -5.013 -0.195 1.00 71.45 H new ATOM 0 HA2 GLY A 9 -2.746 -5.545 1.532 1.00 61.44 H new ATOM 0 HA3 GLY A 9 -1.360 -5.512 0.459 1.00 61.44 H new ATOM 99 N CYS A 10 -2.730 -2.686 1.477 1.00 4.21 N ATOM 100 CA CYS A 10 -2.430 -1.419 2.086 1.00 13.33 C ATOM 101 C CYS A 10 -3.463 -1.181 3.150 1.00 3.33 C ATOM 102 O CYS A 10 -4.640 -1.398 2.886 1.00 22.12 O ATOM 103 CB CYS A 10 -2.538 -0.275 1.092 1.00 72.32 C ATOM 104 SG CYS A 10 -1.039 0.028 0.145 1.00 3.30 S ATOM 0 H CYS A 10 -3.688 -2.783 1.141 1.00 4.21 H new ATOM 0 HA CYS A 10 -1.412 -1.451 2.475 1.00 13.33 H new ATOM 0 HB2 CYS A 10 -3.354 -0.486 0.401 1.00 72.32 H new ATOM 0 HB3 CYS A 10 -2.804 0.635 1.631 1.00 72.32 H new ATOM 109 N ALA A 11 -3.012 -0.772 4.328 1.00 11.52 N ATOM 110 CA ALA A 11 -3.936 -0.435 5.374 1.00 74.13 C ATOM 111 C ALA A 11 -4.507 0.879 4.837 1.00 3.04 C ATOM 112 O ALA A 11 -3.803 1.644 4.151 1.00 71.10 O ATOM 113 CB ALA A 11 -3.217 -0.299 6.713 1.00 0.43 C ATOM 0 H ALA A 11 -2.026 -0.670 4.570 1.00 11.52 H new ATOM 0 HA ALA A 11 -4.707 -1.176 5.584 1.00 74.13 H new ATOM 0 HB1 ALA A 11 -3.938 -0.043 7.489 1.00 0.43 H new ATOM 0 HB2 ALA A 11 -2.733 -1.243 6.964 1.00 0.43 H new ATOM 0 HB3 ALA A 11 -2.465 0.487 6.644 1.00 0.43 H new ATOM 119 N VAL A 12 -5.779 1.121 5.092 1.00 22.24 N ATOM 120 CA VAL A 12 -6.444 2.319 4.613 1.00 71.31 C ATOM 121 C VAL A 12 -6.952 3.156 5.790 1.00 75.43 C ATOM 122 O VAL A 12 -7.424 2.559 6.756 1.00 11.52 O ATOM 123 CB VAL A 12 -7.506 1.964 3.561 1.00 34.35 C ATOM 124 CG1 VAL A 12 -6.853 1.287 2.337 1.00 72.03 C ATOM 125 CG2 VAL A 12 -8.625 1.094 4.145 1.00 62.11 C ATOM 0 H VAL A 12 -6.378 0.497 5.633 1.00 22.24 H new ATOM 0 HA VAL A 12 -5.733 2.960 4.092 1.00 71.31 H new ATOM 0 HB VAL A 12 -7.968 2.895 3.233 1.00 34.35 H new ATOM 0 HG11 VAL A 12 -7.621 1.043 1.603 1.00 72.03 H new ATOM 0 HG12 VAL A 12 -6.127 1.966 1.890 1.00 72.03 H new ATOM 0 HG13 VAL A 12 -6.349 0.373 2.652 1.00 72.03 H new ATOM 0 HG21 VAL A 12 -9.353 0.867 3.367 1.00 62.11 H new ATOM 0 HG22 VAL A 12 -8.202 0.165 4.528 1.00 62.11 H new ATOM 0 HG23 VAL A 12 -9.117 1.630 4.957 1.00 62.11 H new ATOM 135 N PRO A 13 -6.854 4.498 5.743 1.00 32.24 N ATOM 136 CA PRO A 13 -6.278 5.298 4.662 1.00 3.42 C ATOM 137 C PRO A 13 -4.767 5.035 4.525 1.00 23.52 C ATOM 138 O PRO A 13 -4.033 5.010 5.518 1.00 34.34 O ATOM 139 CB PRO A 13 -6.578 6.753 5.036 1.00 43.03 C ATOM 140 CG PRO A 13 -6.751 6.737 6.554 1.00 53.21 C ATOM 141 CD PRO A 13 -7.315 5.348 6.828 1.00 34.34 C ATOM 0 HA PRO A 13 -6.704 5.046 3.691 1.00 3.42 H new ATOM 0 HB2 PRO A 13 -5.765 7.414 4.737 1.00 43.03 H new ATOM 0 HB3 PRO A 13 -7.479 7.112 4.539 1.00 43.03 H new ATOM 0 HG2 PRO A 13 -5.803 6.895 7.069 1.00 53.21 H new ATOM 0 HG3 PRO A 13 -7.430 7.520 6.890 1.00 53.21 H new ATOM 0 HD2 PRO A 13 -6.969 4.971 7.791 1.00 34.34 H new ATOM 0 HD3 PRO A 13 -8.404 5.372 6.867 1.00 34.34 H new ATOM 149 N CYS A 14 -4.285 4.760 3.305 1.00 65.53 N ATOM 150 CA CYS A 14 -2.865 4.491 3.072 1.00 73.12 C ATOM 151 C CYS A 14 -2.088 5.799 3.242 1.00 43.41 C ATOM 152 O CYS A 14 -2.511 6.789 2.656 1.00 73.01 O ATOM 153 CB CYS A 14 -2.678 3.919 1.655 1.00 13.43 C ATOM 154 SG CYS A 14 -0.960 3.604 1.124 1.00 55.25 S ATOM 0 H CYS A 14 -4.862 4.719 2.465 1.00 65.53 H new ATOM 0 HA CYS A 14 -2.490 3.758 3.787 1.00 73.12 H new ATOM 0 HB2 CYS A 14 -3.233 2.983 1.589 1.00 13.43 H new ATOM 0 HB3 CYS A 14 -3.133 4.610 0.945 1.00 13.43 H new ATOM 159 N PRO A 15 -0.925 5.842 3.920 1.00 32.43 N ATOM 160 CA PRO A 15 -0.160 7.078 4.092 1.00 53.34 C ATOM 161 C PRO A 15 0.408 7.628 2.777 1.00 44.24 C ATOM 162 O PRO A 15 0.988 8.706 2.771 1.00 3.24 O ATOM 163 CB PRO A 15 0.966 6.738 5.078 1.00 11.10 C ATOM 164 CG PRO A 15 1.123 5.225 4.951 1.00 5.33 C ATOM 165 CD PRO A 15 -0.297 4.758 4.653 1.00 53.43 C ATOM 0 HA PRO A 15 -0.810 7.870 4.464 1.00 53.34 H new ATOM 0 HB2 PRO A 15 1.890 7.258 4.824 1.00 11.10 H new ATOM 0 HB3 PRO A 15 0.706 7.028 6.096 1.00 11.10 H new ATOM 0 HG2 PRO A 15 1.813 4.956 4.151 1.00 5.33 H new ATOM 0 HG3 PRO A 15 1.510 4.781 5.868 1.00 5.33 H new ATOM 0 HD2 PRO A 15 -0.291 3.840 4.065 1.00 53.43 H new ATOM 0 HD3 PRO A 15 -0.839 4.543 5.574 1.00 53.43 H new ATOM 173 N GLY A 16 0.347 6.871 1.675 1.00 74.33 N ATOM 174 CA GLY A 16 0.849 7.285 0.367 1.00 2.11 C ATOM 175 C GLY A 16 2.372 7.450 0.296 1.00 63.45 C ATOM 176 O GLY A 16 2.891 7.748 -0.780 1.00 11.01 O ATOM 0 H GLY A 16 -0.061 5.936 1.671 1.00 74.33 H new ATOM 0 HA2 GLY A 16 0.540 6.550 -0.376 1.00 2.11 H new ATOM 0 HA3 GLY A 16 0.380 8.230 0.094 1.00 2.11 H new ATOM 180 N GLY A 17 3.096 7.191 1.385 1.00 34.33 N ATOM 181 CA GLY A 17 4.540 7.319 1.488 1.00 13.32 C ATOM 182 C GLY A 17 5.209 6.048 1.953 1.00 23.11 C ATOM 183 O GLY A 17 4.620 4.982 1.817 1.00 75.53 O ATOM 0 H GLY A 17 2.668 6.873 2.255 1.00 34.33 H new ATOM 0 HA2 GLY A 17 4.945 7.603 0.517 1.00 13.32 H new ATOM 0 HA3 GLY A 17 4.780 8.125 2.181 1.00 13.32 H new ATOM 187 N THR A 18 6.413 6.138 2.515 1.00 42.42 N ATOM 188 CA THR A 18 7.185 4.994 2.994 1.00 24.31 C ATOM 189 C THR A 18 6.402 4.040 3.902 1.00 22.54 C ATOM 190 O THR A 18 6.639 2.837 3.820 1.00 52.53 O ATOM 191 CB THR A 18 8.482 5.482 3.645 1.00 53.25 C ATOM 192 OG1 THR A 18 8.220 6.578 4.502 1.00 4.10 O ATOM 193 CG2 THR A 18 9.478 5.953 2.581 1.00 62.33 C ATOM 0 H THR A 18 6.889 7.029 2.653 1.00 42.42 H new ATOM 0 HA THR A 18 7.428 4.388 2.121 1.00 24.31 H new ATOM 0 HB THR A 18 8.900 4.647 4.208 1.00 53.25 H new ATOM 0 HG1 THR A 18 9.057 6.879 4.913 1.00 4.10 H new ATOM 0 HG21 THR A 18 10.393 6.296 3.065 1.00 62.33 H new ATOM 0 HG22 THR A 18 9.711 5.127 1.909 1.00 62.33 H new ATOM 0 HG23 THR A 18 9.041 6.772 2.011 1.00 62.33 H new ATOM 201 N GLY A 19 5.423 4.516 4.688 1.00 33.54 N ATOM 202 CA GLY A 19 4.605 3.667 5.566 1.00 24.10 C ATOM 203 C GLY A 19 3.754 2.671 4.756 1.00 33.33 C ATOM 204 O GLY A 19 3.139 1.747 5.291 1.00 5.31 O ATOM 0 H GLY A 19 5.176 5.505 4.732 1.00 33.54 H new ATOM 0 HA2 GLY A 19 5.253 3.120 6.251 1.00 24.10 H new ATOM 0 HA3 GLY A 19 3.953 4.293 6.175 1.00 24.10 H new ATOM 208 N CYS A 20 3.634 2.892 3.444 1.00 42.34 N ATOM 209 CA CYS A 20 2.915 2.046 2.513 1.00 32.23 C ATOM 210 C CYS A 20 3.640 0.683 2.496 1.00 71.24 C ATOM 211 O CYS A 20 4.793 0.578 2.908 1.00 44.31 O ATOM 212 CB CYS A 20 2.994 2.725 1.131 1.00 12.35 C ATOM 213 SG CYS A 20 2.169 1.886 -0.252 1.00 61.55 S ATOM 0 H CYS A 20 4.057 3.703 2.991 1.00 42.34 H new ATOM 0 HA CYS A 20 1.870 1.901 2.785 1.00 32.23 H new ATOM 0 HB2 CYS A 20 2.570 3.725 1.221 1.00 12.35 H new ATOM 0 HB3 CYS A 20 4.046 2.847 0.874 1.00 12.35 H new ATOM 218 N ARG A 21 3.013 -0.374 1.966 1.00 72.04 N ATOM 219 CA ARG A 21 3.672 -1.685 1.920 1.00 10.43 C ATOM 220 C ARG A 21 4.312 -1.910 0.541 1.00 1.42 C ATOM 221 O ARG A 21 5.487 -2.259 0.479 1.00 44.42 O ATOM 222 CB ARG A 21 2.736 -2.784 2.463 1.00 24.40 C ATOM 223 CG ARG A 21 1.990 -2.382 3.762 1.00 63.42 C ATOM 224 CD ARG A 21 2.896 -1.944 4.932 1.00 62.53 C ATOM 225 NE ARG A 21 2.142 -1.269 6.002 1.00 3.20 N ATOM 226 CZ ARG A 21 1.490 -1.861 7.014 1.00 24.24 C ATOM 227 NH1 ARG A 21 1.378 -3.180 7.114 1.00 14.23 N ATOM 228 NH2 ARG A 21 0.923 -1.124 7.954 1.00 53.52 N ATOM 0 H ARG A 21 2.073 -0.351 1.572 1.00 72.04 H new ATOM 0 HA ARG A 21 4.521 -1.730 2.602 1.00 10.43 H new ATOM 0 HB2 ARG A 21 2.003 -3.036 1.697 1.00 24.40 H new ATOM 0 HB3 ARG A 21 3.320 -3.685 2.654 1.00 24.40 H new ATOM 0 HG2 ARG A 21 1.304 -1.567 3.530 1.00 63.42 H new ATOM 0 HG3 ARG A 21 1.384 -3.226 4.090 1.00 63.42 H new ATOM 0 HD2 ARG A 21 3.402 -2.817 5.343 1.00 62.53 H new ATOM 0 HD3 ARG A 21 3.670 -1.274 4.558 1.00 62.53 H new ATOM 0 HE ARG A 21 2.113 -0.250 5.970 1.00 3.20 H new ATOM 0 HH11 ARG A 21 1.796 -3.783 6.405 1.00 14.23 H new ATOM 0 HH12 ARG A 21 0.874 -3.591 7.900 1.00 14.23 H new ATOM 0 HH21 ARG A 21 0.982 -0.107 7.909 1.00 53.52 H new ATOM 0 HH22 ARG A 21 0.427 -1.573 8.724 1.00 53.52 H new ATOM 242 N CYS A 22 3.623 -1.528 -0.551 1.00 30.44 N ATOM 243 CA CYS A 22 4.128 -1.677 -1.925 1.00 14.50 C ATOM 244 C CYS A 22 5.390 -0.847 -2.209 1.00 73.31 C ATOM 245 O CYS A 22 6.024 -1.065 -3.236 1.00 53.15 O ATOM 246 CB CYS A 22 3.145 -1.193 -3.008 1.00 12.43 C ATOM 247 SG CYS A 22 1.383 -1.656 -3.053 1.00 54.52 S ATOM 0 H CYS A 22 2.696 -1.105 -0.502 1.00 30.44 H new ATOM 0 HA CYS A 22 4.308 -2.751 -1.977 1.00 14.50 H new ATOM 0 HB2 CYS A 22 3.175 -0.104 -2.983 1.00 12.43 H new ATOM 0 HB3 CYS A 22 3.567 -1.502 -3.964 1.00 12.43 H new ATOM 252 N THR A 23 5.682 0.179 -1.412 1.00 5.14 N ATOM 253 CA THR A 23 6.860 1.031 -1.580 1.00 1.43 C ATOM 254 C THR A 23 8.117 0.164 -1.548 1.00 73.42 C ATOM 255 O THR A 23 9.039 0.356 -2.341 1.00 12.15 O ATOM 256 CB THR A 23 6.900 2.087 -0.452 1.00 72.41 C ATOM 257 OG1 THR A 23 6.215 1.605 0.692 1.00 21.12 O ATOM 258 CG2 THR A 23 6.201 3.377 -0.872 1.00 34.53 C ATOM 0 H THR A 23 5.099 0.447 -0.619 1.00 5.14 H new ATOM 0 HA THR A 23 6.811 1.548 -2.538 1.00 1.43 H new ATOM 0 HB THR A 23 7.951 2.280 -0.237 1.00 72.41 H new ATOM 0 HG1 THR A 23 6.247 2.280 1.401 1.00 21.12 H new ATOM 0 HG21 THR A 23 6.247 4.098 -0.056 1.00 34.53 H new ATOM 0 HG22 THR A 23 6.697 3.790 -1.750 1.00 34.53 H new ATOM 0 HG23 THR A 23 5.159 3.165 -1.110 1.00 34.53 H new ATOM 266 N SER A 24 8.128 -0.780 -0.613 1.00 73.43 N ATOM 267 CA SER A 24 9.175 -1.736 -0.362 1.00 32.50 C ATOM 268 C SER A 24 9.092 -2.844 -1.418 1.00 13.52 C ATOM 269 O SER A 24 7.998 -3.376 -1.663 1.00 73.20 O ATOM 270 CB SER A 24 8.916 -2.257 1.054 1.00 71.10 C ATOM 271 OG SER A 24 10.082 -2.751 1.663 1.00 10.55 O ATOM 0 H SER A 24 7.345 -0.897 0.030 1.00 73.43 H new ATOM 0 HA SER A 24 10.178 -1.315 -0.427 1.00 32.50 H new ATOM 0 HB2 SER A 24 8.503 -1.454 1.664 1.00 71.10 H new ATOM 0 HB3 SER A 24 8.166 -3.047 1.016 1.00 71.10 H new ATOM 0 HG SER A 24 9.870 -3.071 2.565 1.00 10.55 H new ATOM 277 N ALA A 25 10.185 -3.122 -2.131 1.00 33.11 N ATOM 278 CA ALA A 25 10.227 -4.189 -3.130 1.00 51.21 C ATOM 279 C ALA A 25 10.508 -5.494 -2.375 1.00 42.12 C ATOM 280 O ALA A 25 10.614 -5.489 -1.139 1.00 52.24 O ATOM 281 CB ALA A 25 11.290 -3.892 -4.195 1.00 42.52 C ATOM 0 H ALA A 25 11.064 -2.614 -2.032 1.00 33.11 H new ATOM 0 HA ALA A 25 9.282 -4.270 -3.667 1.00 51.21 H new ATOM 0 HB1 ALA A 25 11.305 -4.698 -4.929 1.00 42.52 H new ATOM 0 HB2 ALA A 25 11.053 -2.952 -4.693 1.00 42.52 H new ATOM 0 HB3 ALA A 25 12.268 -3.815 -3.721 1.00 42.52 H new ATOM 287 N ARG A 26 10.571 -6.630 -3.065 1.00 40.21 N ATOM 288 CA ARG A 26 10.863 -7.907 -2.428 1.00 41.40 C ATOM 289 C ARG A 26 12.218 -8.286 -2.960 1.00 73.43 C ATOM 290 O ARG A 26 12.297 -8.793 -4.097 1.00 63.32 O ATOM 291 CB ARG A 26 9.735 -8.933 -2.633 1.00 55.54 C ATOM 292 CG ARG A 26 9.852 -10.120 -1.661 1.00 24.22 C ATOM 293 CD ARG A 26 10.704 -11.268 -2.215 1.00 65.31 C ATOM 294 NE ARG A 26 11.325 -12.069 -1.144 1.00 14.40 N ATOM 295 CZ ARG A 26 12.565 -12.574 -1.172 1.00 24.24 C ATOM 296 NH1 ARG A 26 13.288 -12.542 -2.285 1.00 44.33 N ATOM 297 NH2 ARG A 26 13.067 -13.110 -0.071 1.00 33.53 N ATOM 0 H ARG A 26 10.422 -6.690 -4.072 1.00 40.21 H new ATOM 0 HA ARG A 26 10.902 -7.857 -1.340 1.00 41.40 H new ATOM 0 HB2 ARG A 26 8.771 -8.444 -2.494 1.00 55.54 H new ATOM 0 HB3 ARG A 26 9.761 -9.300 -3.659 1.00 55.54 H new ATOM 0 HG2 ARG A 26 10.286 -9.773 -0.723 1.00 24.22 H new ATOM 0 HG3 ARG A 26 8.854 -10.494 -1.431 1.00 24.22 H new ATOM 0 HD2 ARG A 26 10.082 -11.914 -2.835 1.00 65.31 H new ATOM 0 HD3 ARG A 26 11.483 -10.861 -2.860 1.00 65.31 H new ATOM 0 HE ARG A 26 10.763 -12.254 -0.313 1.00 14.40 H new ATOM 0 HH11 ARG A 26 12.900 -12.129 -3.133 1.00 44.33 H new ATOM 0 HH12 ARG A 26 14.231 -12.930 -2.292 1.00 44.33 H new ATOM 0 HH21 ARG A 26 12.511 -13.135 0.784 1.00 33.53 H new ATOM 0 HH22 ARG A 26 14.010 -13.499 -0.077 1.00 33.53 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 -0.255 2.208 -0.944 1.00 35.42 CD HETATM 313 CD CD A 120 -0.727 -0.496 -2.423 1.00 75.34 CD