USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 168 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 Set 1.1: A 5 CYS SG : rot 157:sc=-0.000943 USER MOD Set 1.2: A 10 CYS SG : rot 155:sc= -0.176 USER MOD Set 1.3: A 19 HIS :FLIP no HD1:sc= -7.44 F(o=-21!,f=-17) USER MOD Set 1.4: A 22 HIS : no HD1:sc= -5.51! C(o=-17!,f=-23!) USER MOD Set 1.5: A 23 CYS SG : rot -175:sc= -3.84! USER MOD Single : A 1 ALA N :NH3+ 134:sc= 0.00968 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= -0.0038 (180deg=-0.0038) USER MOD Single : A 15 ASN : amide:sc= -0.139 K(o=-0.14,f=-2.1!) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0486) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.887 5.038 3.920 1.00 0.00 N ATOM 2 CA ALA A 1 -2.116 3.704 4.532 1.00 0.00 C ATOM 3 C ALA A 1 -2.703 2.729 3.517 1.00 0.00 C ATOM 4 O ALA A 1 -3.560 3.096 2.713 1.00 0.00 O ATOM 5 CB ALA A 1 -3.035 3.827 5.738 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.244 5.778 4.557 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.868 5.178 3.763 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.388 5.093 3.010 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.153 3.312 4.860 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.194 2.842 6.176 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.578 4.484 6.478 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.992 4.244 5.425 1.00 0.00 H new ATOM 13 N VAL A 2 -2.237 1.485 3.560 1.00 0.00 N ATOM 14 CA VAL A 2 -2.718 0.456 2.643 1.00 0.00 C ATOM 15 C VAL A 2 -4.228 0.279 2.758 1.00 0.00 C ATOM 16 O VAL A 2 -4.897 -0.073 1.787 1.00 0.00 O ATOM 17 CB VAL A 2 -2.026 -0.896 2.908 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.341 -1.397 4.310 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.438 -1.922 1.862 1.00 0.00 C ATOM 0 H VAL A 2 -1.528 1.165 4.219 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.474 0.788 1.634 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.948 -0.749 2.836 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.843 -2.352 4.476 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.988 -0.672 5.043 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.418 -1.526 4.417 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.939 -2.870 2.066 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.518 -2.065 1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.152 -1.567 0.872 1.00 0.00 H new ATOM 29 N SER A 3 -4.760 0.528 3.950 1.00 0.00 N ATOM 30 CA SER A 3 -6.192 0.397 4.191 1.00 0.00 C ATOM 31 C SER A 3 -6.984 1.343 3.293 1.00 0.00 C ATOM 32 O SER A 3 -8.115 1.049 2.910 1.00 0.00 O ATOM 33 CB SER A 3 -6.512 0.683 5.659 1.00 0.00 C ATOM 34 OG SER A 3 -7.664 -0.027 6.078 1.00 0.00 O ATOM 0 H SER A 3 -4.221 0.822 4.764 1.00 0.00 H new ATOM 0 HA SER A 3 -6.482 -0.627 3.956 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.662 0.402 6.281 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.670 1.753 5.798 1.00 0.00 H new ATOM 0 HG SER A 3 -7.846 0.172 7.020 1.00 0.00 H new ATOM 40 N ALA A 4 -6.380 2.480 2.961 1.00 0.00 N ATOM 41 CA ALA A 4 -7.029 3.469 2.108 1.00 0.00 C ATOM 42 C ALA A 4 -6.403 3.499 0.717 1.00 0.00 C ATOM 43 O ALA A 4 -6.517 4.491 -0.003 1.00 0.00 O ATOM 44 CB ALA A 4 -6.956 4.845 2.750 1.00 0.00 C ATOM 0 H ALA A 4 -5.443 2.739 3.270 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.075 3.183 1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.444 5.574 2.104 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.459 4.823 3.717 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.912 5.126 2.891 1.00 0.00 H new ATOM 50 N CYS A 5 -5.742 2.407 0.341 1.00 0.00 N ATOM 51 CA CYS A 5 -5.101 2.314 -0.966 1.00 0.00 C ATOM 52 C CYS A 5 -6.142 2.143 -2.068 1.00 0.00 C ATOM 53 O CYS A 5 -7.079 1.356 -1.934 1.00 0.00 O ATOM 54 CB CYS A 5 -4.113 1.145 -0.990 1.00 0.00 C ATOM 55 SG CYS A 5 -3.320 0.867 -2.606 1.00 0.00 S ATOM 0 H CYS A 5 -5.637 1.576 0.923 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.557 3.241 -1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.338 1.324 -0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.637 0.236 -0.694 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.203 0.224 -2.436 1.00 0.00 H new ATOM 60 N ALA A 6 -5.967 2.884 -3.157 1.00 0.00 N ATOM 61 CA ALA A 6 -6.889 2.814 -4.284 1.00 0.00 C ATOM 62 C ALA A 6 -6.431 1.778 -5.307 1.00 0.00 C ATOM 63 O ALA A 6 -7.235 1.267 -6.087 1.00 0.00 O ATOM 64 CB ALA A 6 -7.024 4.180 -4.939 1.00 0.00 C ATOM 0 H ALA A 6 -5.196 3.539 -3.283 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.863 2.505 -3.905 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.715 4.114 -5.779 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.405 4.896 -4.211 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.049 4.510 -5.297 1.00 0.00 H new ATOM 70 N LEU A 7 -5.137 1.472 -5.302 1.00 0.00 N ATOM 71 CA LEU A 7 -4.580 0.498 -6.233 1.00 0.00 C ATOM 72 C LEU A 7 -5.041 -0.917 -5.886 1.00 0.00 C ATOM 73 O LEU A 7 -4.944 -1.344 -4.736 1.00 0.00 O ATOM 74 CB LEU A 7 -3.052 0.565 -6.220 1.00 0.00 C ATOM 75 CG LEU A 7 -2.449 1.719 -7.023 1.00 0.00 C ATOM 76 CD1 LEU A 7 -1.258 2.318 -6.290 1.00 0.00 C ATOM 77 CD2 LEU A 7 -2.040 1.245 -8.410 1.00 0.00 C ATOM 0 H LEU A 7 -4.456 1.884 -4.664 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.940 0.743 -7.232 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.716 0.647 -5.186 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.659 -0.374 -6.610 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.207 2.494 -7.133 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.843 3.137 -6.878 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.580 2.695 -5.319 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.496 1.552 -6.147 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.613 2.078 -8.968 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.299 0.451 -8.319 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.915 0.866 -8.938 1.00 0.00 H new ATOM 89 N PRO A 8 -5.550 -1.670 -6.880 1.00 0.00 N ATOM 90 CA PRO A 8 -6.023 -3.040 -6.667 1.00 0.00 C ATOM 91 C PRO A 8 -4.874 -4.036 -6.554 1.00 0.00 C ATOM 92 O PRO A 8 -3.907 -3.973 -7.314 1.00 0.00 O ATOM 93 CB PRO A 8 -6.851 -3.319 -7.919 1.00 0.00 C ATOM 94 CG PRO A 8 -6.219 -2.482 -8.978 1.00 0.00 C ATOM 95 CD PRO A 8 -5.705 -1.246 -8.287 1.00 0.00 C ATOM 0 HA PRO A 8 -6.581 -3.144 -5.736 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.828 -4.376 -8.182 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.897 -3.050 -7.771 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.407 -3.021 -9.467 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.941 -2.223 -9.752 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.758 -0.914 -8.712 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.404 -0.415 -8.380 1.00 0.00 H new ATOM 103 N LYS A 9 -4.986 -4.957 -5.602 1.00 0.00 N ATOM 104 CA LYS A 9 -3.955 -5.967 -5.390 1.00 0.00 C ATOM 105 C LYS A 9 -2.604 -5.317 -5.104 1.00 0.00 C ATOM 106 O LYS A 9 -1.554 -5.881 -5.413 1.00 0.00 O ATOM 107 CB LYS A 9 -3.846 -6.879 -6.613 1.00 0.00 C ATOM 108 CG LYS A 9 -5.184 -7.420 -7.090 1.00 0.00 C ATOM 109 CD LYS A 9 -5.043 -8.814 -7.676 1.00 0.00 C ATOM 110 CE LYS A 9 -5.420 -9.885 -6.665 1.00 0.00 C ATOM 111 NZ LYS A 9 -4.456 -9.943 -5.533 1.00 0.00 N ATOM 0 H LYS A 9 -5.780 -5.025 -4.965 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.240 -6.564 -4.524 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.376 -6.327 -7.427 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.189 -7.716 -6.374 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.886 -7.444 -6.257 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.602 -6.749 -7.840 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.678 -8.905 -8.558 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.016 -8.969 -8.006 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.420 -9.685 -6.280 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.457 -10.855 -7.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.748 -10.685 -4.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.506 -10.159 -5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.439 -9.025 -5.044 1.00 0.00 H new ATOM 125 N CYS A 10 -2.639 -4.127 -4.513 1.00 0.00 N ATOM 126 CA CYS A 10 -1.419 -3.398 -4.185 1.00 0.00 C ATOM 127 C CYS A 10 -0.596 -4.155 -3.149 1.00 0.00 C ATOM 128 O CYS A 10 0.611 -4.334 -3.310 1.00 0.00 O ATOM 129 CB CYS A 10 -1.763 -2.002 -3.661 1.00 0.00 C ATOM 130 SG CYS A 10 -0.390 -0.809 -3.759 1.00 0.00 S ATOM 0 H CYS A 10 -3.500 -3.647 -4.251 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.825 -3.302 -5.094 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.609 -1.612 -4.227 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.084 -2.085 -2.623 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.868 0.399 -3.814 1.00 0.00 H new ATOM 135 N ALA A 11 -1.257 -4.596 -2.083 1.00 0.00 N ATOM 136 CA ALA A 11 -0.587 -5.334 -1.020 1.00 0.00 C ATOM 137 C ALA A 11 -0.047 -6.665 -1.530 1.00 0.00 C ATOM 138 O ALA A 11 -0.663 -7.312 -2.377 1.00 0.00 O ATOM 139 CB ALA A 11 -1.538 -5.559 0.145 1.00 0.00 C ATOM 0 H ALA A 11 -2.256 -4.455 -1.933 1.00 0.00 H new ATOM 0 HA ALA A 11 0.258 -4.739 -0.675 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.025 -6.111 0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.870 -4.597 0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.402 -6.130 -0.195 1.00 0.00 H new ATOM 145 N ALA A 12 1.107 -7.069 -1.010 1.00 0.00 N ATOM 146 CA ALA A 12 1.730 -8.324 -1.414 1.00 0.00 C ATOM 147 C ALA A 12 1.541 -9.402 -0.352 1.00 0.00 C ATOM 148 O ALA A 12 1.566 -10.595 -0.654 1.00 0.00 O ATOM 149 CB ALA A 12 3.210 -8.110 -1.693 1.00 0.00 C ATOM 0 H ALA A 12 1.630 -6.546 -0.308 1.00 0.00 H new ATOM 0 HA ALA A 12 1.242 -8.664 -2.327 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.664 -9.054 -1.994 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.327 -7.380 -2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.701 -7.742 -0.792 1.00 0.00 H new ATOM 155 N ALA A 13 1.351 -8.976 0.894 1.00 0.00 N ATOM 156 CA ALA A 13 1.158 -9.906 1.998 1.00 0.00 C ATOM 157 C ALA A 13 0.704 -9.176 3.257 1.00 0.00 C ATOM 158 O ALA A 13 1.073 -9.549 4.371 1.00 0.00 O ATOM 159 CB ALA A 13 2.440 -10.680 2.266 1.00 0.00 C ATOM 0 H ALA A 13 1.327 -7.992 1.162 1.00 0.00 H new ATOM 0 HA ALA A 13 0.375 -10.610 1.716 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.281 -11.371 3.094 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.720 -11.240 1.374 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.238 -9.984 2.523 1.00 0.00 H new ATOM 165 N ALA A 14 -0.099 -8.132 3.073 1.00 0.00 N ATOM 166 CA ALA A 14 -0.605 -7.347 4.192 1.00 0.00 C ATOM 167 C ALA A 14 0.528 -6.617 4.906 1.00 0.00 C ATOM 168 O ALA A 14 0.744 -6.802 6.103 1.00 0.00 O ATOM 169 CB ALA A 14 -1.362 -8.239 5.167 1.00 0.00 C ATOM 0 H ALA A 14 -0.413 -7.810 2.157 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.292 -6.599 3.797 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.733 -7.638 5.997 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.202 -8.708 4.654 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.693 -9.011 5.549 1.00 0.00 H new ATOM 175 N ASN A 15 1.249 -5.787 4.161 1.00 0.00 N ATOM 176 CA ASN A 15 2.360 -5.026 4.718 1.00 0.00 C ATOM 177 C ASN A 15 2.337 -3.591 4.225 1.00 0.00 C ATOM 178 O ASN A 15 2.803 -3.281 3.129 1.00 0.00 O ATOM 179 CB ASN A 15 3.695 -5.685 4.364 1.00 0.00 C ATOM 180 CG ASN A 15 4.767 -5.414 5.400 1.00 0.00 C ATOM 181 OD1 ASN A 15 4.468 -5.068 6.544 1.00 0.00 O ATOM 182 ND2 ASN A 15 6.025 -5.569 5.005 1.00 0.00 N ATOM 0 H ASN A 15 1.083 -5.624 3.168 1.00 0.00 H new ATOM 0 HA ASN A 15 2.250 -5.018 5.802 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.551 -6.761 4.267 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.031 -5.320 3.394 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.789 -5.400 5.659 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.227 -5.857 4.048 1.00 0.00 H new ATOM 189 N VAL A 16 1.794 -2.725 5.064 1.00 0.00 N ATOM 190 CA VAL A 16 1.692 -1.305 4.773 1.00 0.00 C ATOM 191 C VAL A 16 2.988 -0.765 4.167 1.00 0.00 C ATOM 192 O VAL A 16 2.960 0.034 3.231 1.00 0.00 O ATOM 193 CB VAL A 16 1.351 -0.545 6.070 1.00 0.00 C ATOM 194 CG1 VAL A 16 1.922 0.868 6.067 1.00 0.00 C ATOM 195 CG2 VAL A 16 -0.154 -0.515 6.285 1.00 0.00 C ATOM 0 H VAL A 16 1.409 -2.989 5.971 1.00 0.00 H new ATOM 0 HA VAL A 16 0.900 -1.156 4.039 1.00 0.00 H new ATOM 0 HB VAL A 16 1.816 -1.080 6.898 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.659 1.369 6.999 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.007 0.822 5.974 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.509 1.425 5.226 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.379 0.025 7.205 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.632 -0.014 5.443 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.531 -1.535 6.361 1.00 0.00 H new ATOM 205 N ALA A 17 4.120 -1.208 4.705 1.00 0.00 N ATOM 206 CA ALA A 17 5.420 -0.769 4.212 1.00 0.00 C ATOM 207 C ALA A 17 5.555 -1.045 2.719 1.00 0.00 C ATOM 208 O ALA A 17 5.916 -0.161 1.944 1.00 0.00 O ATOM 209 CB ALA A 17 6.539 -1.452 4.983 1.00 0.00 C ATOM 0 H ALA A 17 4.163 -1.869 5.481 1.00 0.00 H new ATOM 0 HA ALA A 17 5.498 0.307 4.367 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.503 -1.113 4.602 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.458 -1.201 6.041 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.460 -2.532 4.859 1.00 0.00 H new ATOM 215 N ALA A 18 5.251 -2.277 2.322 1.00 0.00 N ATOM 216 CA ALA A 18 5.328 -2.664 0.920 1.00 0.00 C ATOM 217 C ALA A 18 4.378 -1.822 0.073 1.00 0.00 C ATOM 218 O ALA A 18 4.566 -1.683 -1.135 1.00 0.00 O ATOM 219 CB ALA A 18 5.009 -4.144 0.763 1.00 0.00 C ATOM 0 H ALA A 18 4.950 -3.022 2.951 1.00 0.00 H new ATOM 0 HA ALA A 18 6.345 -2.486 0.570 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.070 -4.420 -0.290 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.726 -4.733 1.335 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.002 -4.340 1.131 1.00 0.00 H new ATOM 225 N HIS A 19 3.358 -1.260 0.717 1.00 0.00 N ATOM 226 CA HIS A 19 2.381 -0.429 0.028 1.00 0.00 C ATOM 227 C HIS A 19 2.810 1.041 0.010 1.00 0.00 C ATOM 228 O HIS A 19 3.036 1.616 -1.051 1.00 0.00 O ATOM 229 CB HIS A 19 0.999 -0.581 0.686 1.00 0.00 C ATOM 230 CG HIS A 19 0.155 0.656 0.615 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.096 1.568 1.586 1.00 0.00 N flip ATOM 232 CD2 HIS A 19 -0.457 1.063 -0.550 1.00 0.00 C flip ATOM 233 CE1 HIS A 19 -0.863 2.550 1.018 1.00 0.00 C flip ATOM 234 NE2 HIS A 19 -1.047 2.203 -0.263 1.00 0.00 N flip ATOM 0 H HIS A 19 3.189 -1.367 1.717 1.00 0.00 H new ATOM 0 HA HIS A 19 2.320 -0.767 -1.007 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.466 -1.401 0.205 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.133 -0.858 1.732 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.453 0.552 -1.502 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.246 3.433 1.508 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.580 2.756 -0.934 1.00 0.00 H new ATOM 242 N MET A 20 2.911 1.648 1.186 1.00 0.00 N ATOM 243 CA MET A 20 3.299 3.054 1.289 1.00 0.00 C ATOM 244 C MET A 20 4.566 3.356 0.484 1.00 0.00 C ATOM 245 O MET A 20 4.806 4.502 0.102 1.00 0.00 O ATOM 246 CB MET A 20 3.513 3.436 2.755 1.00 0.00 C ATOM 247 CG MET A 20 3.057 4.847 3.090 1.00 0.00 C ATOM 248 SD MET A 20 4.122 5.652 4.302 1.00 0.00 S ATOM 249 CE MET A 20 3.709 7.373 4.024 1.00 0.00 C ATOM 0 H MET A 20 2.731 1.193 2.081 1.00 0.00 H new ATOM 0 HA MET A 20 2.487 3.649 0.870 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.975 2.730 3.388 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.571 3.338 2.996 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.035 5.444 2.178 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.037 4.814 3.474 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.289 8.000 4.701 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.941 7.641 2.993 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.646 7.526 4.208 1.00 0.00 H new ATOM 259 N THR A 21 5.373 2.330 0.236 1.00 0.00 N ATOM 260 CA THR A 21 6.617 2.493 -0.515 1.00 0.00 C ATOM 261 C THR A 21 6.385 3.187 -1.859 1.00 0.00 C ATOM 262 O THR A 21 7.302 3.791 -2.417 1.00 0.00 O ATOM 263 CB THR A 21 7.278 1.133 -0.743 1.00 0.00 C ATOM 264 OG1 THR A 21 8.557 1.289 -1.333 1.00 0.00 O ATOM 265 CG2 THR A 21 6.470 0.216 -1.636 1.00 0.00 C ATOM 0 H THR A 21 5.189 1.375 0.544 1.00 0.00 H new ATOM 0 HA THR A 21 7.276 3.126 0.079 1.00 0.00 H new ATOM 0 HB THR A 21 7.351 0.679 0.245 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.964 0.408 -1.469 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.996 -0.731 -1.756 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.495 0.035 -1.184 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.337 0.683 -2.612 1.00 0.00 H new ATOM 273 N HIS A 22 5.162 3.100 -2.377 1.00 0.00 N ATOM 274 CA HIS A 22 4.831 3.723 -3.659 1.00 0.00 C ATOM 275 C HIS A 22 3.616 4.623 -3.527 1.00 0.00 C ATOM 276 O HIS A 22 3.509 5.653 -4.193 1.00 0.00 O ATOM 277 CB HIS A 22 4.550 2.657 -4.720 1.00 0.00 C ATOM 278 CG HIS A 22 3.832 1.448 -4.198 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.351 0.176 -4.302 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.636 1.312 -3.561 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.515 -0.687 -3.756 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.469 -0.026 -3.297 1.00 0.00 N ATOM 0 H HIS A 22 4.387 2.608 -1.933 1.00 0.00 H new ATOM 0 HA HIS A 22 5.689 4.322 -3.964 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.957 3.102 -5.519 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.495 2.342 -5.163 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.948 2.106 -3.311 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.662 -1.755 -3.695 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.667 -0.441 -2.823 1.00 0.00 H new ATOM 291 N CYS A 23 2.696 4.211 -2.675 1.00 0.00 N ATOM 292 CA CYS A 23 1.470 4.943 -2.450 1.00 0.00 C ATOM 293 C CYS A 23 1.669 6.051 -1.420 1.00 0.00 C ATOM 294 O CYS A 23 2.036 5.788 -0.275 1.00 0.00 O ATOM 295 CB CYS A 23 0.404 3.966 -1.978 1.00 0.00 C ATOM 296 SG CYS A 23 -0.463 3.085 -3.323 1.00 0.00 S ATOM 0 H CYS A 23 2.780 3.359 -2.121 1.00 0.00 H new ATOM 0 HA CYS A 23 1.158 5.417 -3.381 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.868 3.232 -1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.331 4.509 -1.383 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.415 2.355 -2.821 1.00 0.00 H new ATOM 301 N ALA A 24 1.426 7.290 -1.836 1.00 0.00 N ATOM 302 CA ALA A 24 1.579 8.437 -0.950 1.00 0.00 C ATOM 303 C ALA A 24 1.093 9.717 -1.621 1.00 0.00 C ATOM 304 O ALA A 24 1.672 10.787 -1.431 1.00 0.00 O ATOM 305 CB ALA A 24 3.031 8.582 -0.522 1.00 0.00 C ATOM 0 H ALA A 24 1.122 7.525 -2.781 1.00 0.00 H new ATOM 0 HA ALA A 24 0.966 8.266 -0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.131 9.443 0.139 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.347 7.681 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.657 8.726 -1.402 1.00 0.00 H new ATOM 311 N LYS A 25 0.028 9.600 -2.407 1.00 0.00 N ATOM 312 CA LYS A 25 -0.535 10.748 -3.106 1.00 0.00 C ATOM 313 C LYS A 25 -2.048 10.810 -2.920 1.00 0.00 C ATOM 314 O LYS A 25 -2.660 9.743 -2.704 1.00 0.00 O ATOM 315 CB LYS A 25 -0.195 10.682 -4.596 1.00 0.00 C ATOM 316 CG LYS A 25 -0.007 12.046 -5.238 1.00 0.00 C ATOM 317 CD LYS A 25 0.457 11.924 -6.681 1.00 0.00 C ATOM 318 CE LYS A 25 -0.713 11.988 -7.649 1.00 0.00 C ATOM 319 NZ LYS A 25 -1.223 10.632 -7.996 1.00 0.00 N ATOM 320 OXT LYS A 25 -2.607 11.924 -2.993 1.00 1.00 O ATOM 0 H LYS A 25 -0.462 8.722 -2.576 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.097 11.651 -2.680 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.717 10.099 -4.727 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.990 10.150 -5.118 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.946 12.599 -5.202 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.723 12.620 -4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.162 12.724 -6.907 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.990 10.983 -6.815 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.517 12.576 -7.207 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.404 12.503 -8.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.902 10.707 -8.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.428 10.025 -8.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.695 10.216 -7.168 1.00 0.00 H new