USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=7 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 1 ALA N :NH3+ 169:sc= -0.59 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot 149:sc= -0.0582 USER MOD Set 1.3: A 10 CYS SG : rot 60:sc= -0.567 USER MOD Set 1.4: A 19 HIS :FLIP no HD1:sc= -9.25! C(o=-23!,f=-21!) USER MOD Set 1.5: A 22 HIS : no HD1:sc= -5.49! C(o=-21!,f=-29!) USER MOD Set 1.6: A 23 CYS SG : rot -178:sc= -5.33! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.483 X(o=-0.48,f=-0.022) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.120 4.573 3.506 1.00 0.00 N ATOM 2 CA ALA A 1 -1.993 3.678 4.309 1.00 0.00 C ATOM 3 C ALA A 1 -2.651 2.622 3.427 1.00 0.00 C ATOM 4 O ALA A 1 -3.521 2.931 2.613 1.00 0.00 O ATOM 5 CB ALA A 1 -3.052 4.489 5.039 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.833 5.388 4.084 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.274 4.050 3.200 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.641 4.908 2.670 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.371 3.168 5.044 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.684 3.820 5.623 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.568 5.204 5.704 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.664 5.025 4.314 1.00 0.00 H new ATOM 13 N VAL A 2 -2.230 1.371 3.596 1.00 0.00 N ATOM 14 CA VAL A 2 -2.778 0.269 2.816 1.00 0.00 C ATOM 15 C VAL A 2 -4.282 0.133 3.039 1.00 0.00 C ATOM 16 O VAL A 2 -5.015 -0.294 2.148 1.00 0.00 O ATOM 17 CB VAL A 2 -2.090 -1.065 3.168 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.320 -1.420 4.630 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.582 -2.180 2.257 1.00 0.00 C ATOM 0 H VAL A 2 -1.511 1.097 4.266 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.590 0.497 1.767 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.018 -0.948 3.012 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.826 -2.365 4.857 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.909 -0.634 5.264 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.390 -1.516 4.817 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.084 -3.113 2.522 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.659 -2.297 2.375 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.356 -1.930 1.221 1.00 0.00 H new ATOM 29 N SER A 3 -4.733 0.501 4.233 1.00 0.00 N ATOM 30 CA SER A 3 -6.149 0.421 4.572 1.00 0.00 C ATOM 31 C SER A 3 -6.982 1.295 3.640 1.00 0.00 C ATOM 32 O SER A 3 -8.122 0.962 3.314 1.00 0.00 O ATOM 33 CB SER A 3 -6.372 0.847 6.024 1.00 0.00 C ATOM 34 OG SER A 3 -5.841 -0.110 6.924 1.00 0.00 O ATOM 0 H SER A 3 -4.139 0.857 4.982 1.00 0.00 H new ATOM 0 HA SER A 3 -6.468 -0.614 4.451 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.902 1.815 6.198 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.439 0.973 6.210 1.00 0.00 H new ATOM 0 HG SER A 3 -5.995 0.187 7.845 1.00 0.00 H new ATOM 40 N ALA A 4 -6.405 2.414 3.214 1.00 0.00 N ATOM 41 CA ALA A 4 -7.094 3.336 2.319 1.00 0.00 C ATOM 42 C ALA A 4 -6.425 3.376 0.949 1.00 0.00 C ATOM 43 O ALA A 4 -6.484 4.386 0.248 1.00 0.00 O ATOM 44 CB ALA A 4 -7.135 4.730 2.929 1.00 0.00 C ATOM 0 H ALA A 4 -5.462 2.704 3.474 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.115 2.978 2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.652 5.409 2.251 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.665 4.695 3.881 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.118 5.086 3.093 1.00 0.00 H new ATOM 50 N CYS A 5 -5.791 2.270 0.572 1.00 0.00 N ATOM 51 CA CYS A 5 -5.112 2.180 -0.716 1.00 0.00 C ATOM 52 C CYS A 5 -6.121 2.115 -1.858 1.00 0.00 C ATOM 53 O CYS A 5 -7.206 1.552 -1.712 1.00 0.00 O ATOM 54 CB CYS A 5 -4.200 0.949 -0.747 1.00 0.00 C ATOM 55 SG CYS A 5 -3.461 0.598 -2.377 1.00 0.00 S ATOM 0 H CYS A 5 -5.733 1.424 1.139 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.505 3.076 -0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.399 1.087 -0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.774 0.079 -0.427 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.295 0.047 -2.215 1.00 0.00 H new ATOM 60 N ALA A 6 -5.750 2.692 -2.996 1.00 0.00 N ATOM 61 CA ALA A 6 -6.616 2.698 -4.168 1.00 0.00 C ATOM 62 C ALA A 6 -6.076 1.773 -5.254 1.00 0.00 C ATOM 63 O ALA A 6 -6.821 1.319 -6.122 1.00 0.00 O ATOM 64 CB ALA A 6 -6.766 4.114 -4.703 1.00 0.00 C ATOM 0 H ALA A 6 -4.855 3.162 -3.131 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.597 2.328 -3.869 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.415 4.105 -5.579 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.204 4.749 -3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.787 4.503 -4.981 1.00 0.00 H new ATOM 70 N LEU A 7 -4.774 1.499 -5.203 1.00 0.00 N ATOM 71 CA LEU A 7 -4.139 0.629 -6.186 1.00 0.00 C ATOM 72 C LEU A 7 -4.709 -0.788 -6.111 1.00 0.00 C ATOM 73 O LEU A 7 -4.929 -1.319 -5.022 1.00 0.00 O ATOM 74 CB LEU A 7 -2.626 0.592 -5.963 1.00 0.00 C ATOM 75 CG LEU A 7 -1.838 1.690 -6.679 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.404 1.737 -6.173 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.867 1.469 -8.184 1.00 0.00 C ATOM 0 H LEU A 7 -4.141 1.867 -4.493 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.345 1.033 -7.177 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.430 0.664 -4.893 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.250 -0.377 -6.291 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.308 2.649 -6.462 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.140 2.524 -6.694 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.402 1.943 -5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.079 0.778 -6.359 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.302 2.259 -8.679 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.421 0.502 -8.418 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.899 1.487 -8.535 1.00 0.00 H new ATOM 89 N PRO A 8 -4.957 -1.421 -7.272 1.00 0.00 N ATOM 90 CA PRO A 8 -5.501 -2.779 -7.328 1.00 0.00 C ATOM 91 C PRO A 8 -4.438 -3.843 -7.074 1.00 0.00 C ATOM 92 O PRO A 8 -3.343 -3.786 -7.634 1.00 0.00 O ATOM 93 CB PRO A 8 -6.024 -2.879 -8.759 1.00 0.00 C ATOM 94 CG PRO A 8 -5.126 -1.987 -9.546 1.00 0.00 C ATOM 95 CD PRO A 8 -4.726 -0.865 -8.621 1.00 0.00 C ATOM 0 HA PRO A 8 -6.259 -2.951 -6.564 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.985 -3.905 -9.125 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.063 -2.556 -8.826 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.250 -2.531 -9.899 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.637 -1.600 -10.428 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.683 -0.581 -8.764 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.326 0.029 -8.793 1.00 0.00 H new ATOM 103 N LYS A 9 -4.767 -4.811 -6.224 1.00 0.00 N ATOM 104 CA LYS A 9 -3.838 -5.888 -5.896 1.00 0.00 C ATOM 105 C LYS A 9 -2.538 -5.333 -5.325 1.00 0.00 C ATOM 106 O LYS A 9 -1.469 -5.918 -5.502 1.00 0.00 O ATOM 107 CB LYS A 9 -3.544 -6.731 -7.138 1.00 0.00 C ATOM 108 CG LYS A 9 -4.511 -7.888 -7.331 1.00 0.00 C ATOM 109 CD LYS A 9 -3.949 -9.184 -6.770 1.00 0.00 C ATOM 110 CE LYS A 9 -5.038 -10.031 -6.130 1.00 0.00 C ATOM 111 NZ LYS A 9 -5.079 -9.858 -4.651 1.00 0.00 N ATOM 0 H LYS A 9 -5.668 -4.872 -5.750 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.305 -6.518 -5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.578 -6.090 -8.019 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.530 -7.124 -7.068 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.457 -7.658 -6.841 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.724 -8.012 -8.393 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.468 -9.749 -7.568 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.180 -8.959 -6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.005 -9.760 -6.554 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.868 -11.081 -6.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.834 -10.452 -4.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.165 -10.140 -4.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.266 -8.861 -4.423 1.00 0.00 H new ATOM 125 N CYS A 10 -2.636 -4.199 -4.639 1.00 0.00 N ATOM 126 CA CYS A 10 -1.469 -3.561 -4.041 1.00 0.00 C ATOM 127 C CYS A 10 -0.895 -4.419 -2.919 1.00 0.00 C ATOM 128 O CYS A 10 0.302 -4.707 -2.893 1.00 0.00 O ATOM 129 CB CYS A 10 -1.840 -2.179 -3.503 1.00 0.00 C ATOM 130 SG CYS A 10 -0.508 -0.943 -3.638 1.00 0.00 S ATOM 0 H CYS A 10 -3.513 -3.702 -4.483 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.709 -3.451 -4.814 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.715 -1.814 -4.042 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.127 -2.274 -2.456 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.181 -0.792 -4.887 1.00 0.00 H new ATOM 135 N ALA A 11 -1.756 -4.824 -1.991 1.00 0.00 N ATOM 136 CA ALA A 11 -1.336 -5.648 -0.864 1.00 0.00 C ATOM 137 C ALA A 11 -0.688 -6.945 -1.340 1.00 0.00 C ATOM 138 O ALA A 11 -1.332 -7.770 -1.989 1.00 0.00 O ATOM 139 CB ALA A 11 -2.521 -5.950 0.040 1.00 0.00 C ATOM 0 H ALA A 11 -2.750 -4.594 -1.998 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.592 -5.089 -0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.192 -6.566 0.877 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.937 -5.016 0.418 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.284 -6.484 -0.526 1.00 0.00 H new ATOM 145 N ALA A 12 0.589 -7.116 -1.015 1.00 0.00 N ATOM 146 CA ALA A 12 1.325 -8.311 -1.410 1.00 0.00 C ATOM 147 C ALA A 12 1.297 -9.364 -0.307 1.00 0.00 C ATOM 148 O ALA A 12 1.382 -10.562 -0.578 1.00 0.00 O ATOM 149 CB ALA A 12 2.760 -7.953 -1.763 1.00 0.00 C ATOM 0 H ALA A 12 1.136 -6.442 -0.479 1.00 0.00 H new ATOM 0 HA ALA A 12 0.839 -8.732 -2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.298 -8.854 -2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.765 -7.242 -2.590 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.247 -7.505 -0.897 1.00 0.00 H new ATOM 155 N ALA A 13 1.177 -8.912 0.937 1.00 0.00 N ATOM 156 CA ALA A 13 1.138 -9.816 2.077 1.00 0.00 C ATOM 157 C ALA A 13 0.783 -9.071 3.360 1.00 0.00 C ATOM 158 O ALA A 13 1.278 -9.399 4.438 1.00 0.00 O ATOM 159 CB ALA A 13 2.473 -10.529 2.232 1.00 0.00 C ATOM 0 H ALA A 13 1.105 -7.924 1.180 1.00 0.00 H new ATOM 0 HA ALA A 13 0.361 -10.558 1.892 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.429 -11.202 3.089 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.686 -11.103 1.330 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.262 -9.794 2.388 1.00 0.00 H new ATOM 165 N ALA A 14 -0.078 -8.066 3.235 1.00 0.00 N ATOM 166 CA ALA A 14 -0.502 -7.273 4.383 1.00 0.00 C ATOM 167 C ALA A 14 0.681 -6.544 5.011 1.00 0.00 C ATOM 168 O ALA A 14 0.982 -6.728 6.191 1.00 0.00 O ATOM 169 CB ALA A 14 -1.189 -8.159 5.411 1.00 0.00 C ATOM 0 H ALA A 14 -0.496 -7.781 2.349 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.213 -6.523 4.036 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.500 -7.554 6.263 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.063 -8.628 4.960 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.496 -8.930 5.748 1.00 0.00 H new ATOM 175 N ASN A 15 1.347 -5.713 4.216 1.00 0.00 N ATOM 176 CA ASN A 15 2.496 -4.953 4.694 1.00 0.00 C ATOM 177 C ASN A 15 2.432 -3.514 4.217 1.00 0.00 C ATOM 178 O ASN A 15 2.823 -3.190 3.095 1.00 0.00 O ATOM 179 CB ASN A 15 3.801 -5.605 4.235 1.00 0.00 C ATOM 180 CG ASN A 15 4.888 -5.528 5.288 1.00 0.00 C ATOM 181 OD1 ASN A 15 5.361 -6.549 5.786 1.00 0.00 O ATOM 182 ND2 ASN A 15 5.291 -4.309 5.635 1.00 0.00 N ATOM 0 H ASN A 15 1.111 -5.549 3.237 1.00 0.00 H new ATOM 0 HA ASN A 15 2.469 -4.954 5.784 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.614 -6.650 3.986 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.147 -5.117 3.324 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.020 -4.194 6.340 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.872 -3.489 5.197 1.00 0.00 H new ATOM 189 N VAL A 16 1.941 -2.659 5.098 1.00 0.00 N ATOM 190 CA VAL A 16 1.813 -1.238 4.826 1.00 0.00 C ATOM 191 C VAL A 16 3.078 -0.679 4.173 1.00 0.00 C ATOM 192 O VAL A 16 3.006 0.078 3.206 1.00 0.00 O ATOM 193 CB VAL A 16 1.516 -0.495 6.142 1.00 0.00 C ATOM 194 CG1 VAL A 16 2.073 0.925 6.131 1.00 0.00 C ATOM 195 CG2 VAL A 16 0.020 -0.481 6.417 1.00 0.00 C ATOM 0 H VAL A 16 1.619 -2.933 6.026 1.00 0.00 H new ATOM 0 HA VAL A 16 0.991 -1.090 4.126 1.00 0.00 H new ATOM 0 HB VAL A 16 2.018 -1.035 6.945 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.842 1.414 7.077 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.154 0.891 5.995 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.622 1.486 5.313 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.173 0.048 7.350 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.495 0.024 5.600 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.345 -1.505 6.498 1.00 0.00 H new ATOM 205 N ALA A 17 4.235 -1.060 4.708 1.00 0.00 N ATOM 206 CA ALA A 17 5.509 -0.596 4.173 1.00 0.00 C ATOM 207 C ALA A 17 5.614 -0.896 2.682 1.00 0.00 C ATOM 208 O ALA A 17 5.926 -0.015 1.881 1.00 0.00 O ATOM 209 CB ALA A 17 6.665 -1.236 4.928 1.00 0.00 C ATOM 0 H ALA A 17 4.315 -1.687 5.509 1.00 0.00 H new ATOM 0 HA ALA A 17 5.562 0.485 4.306 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.610 -0.880 4.517 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.604 -0.967 5.983 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.611 -2.320 4.826 1.00 0.00 H new ATOM 215 N ALA A 18 5.339 -2.142 2.315 1.00 0.00 N ATOM 216 CA ALA A 18 5.390 -2.554 0.919 1.00 0.00 C ATOM 217 C ALA A 18 4.392 -1.757 0.084 1.00 0.00 C ATOM 218 O ALA A 18 4.542 -1.636 -1.132 1.00 0.00 O ATOM 219 CB ALA A 18 5.114 -4.045 0.796 1.00 0.00 C ATOM 0 H ALA A 18 5.079 -2.884 2.965 1.00 0.00 H new ATOM 0 HA ALA A 18 6.392 -2.353 0.539 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.156 -4.337 -0.253 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.864 -4.601 1.358 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.124 -4.266 1.195 1.00 0.00 H new ATOM 225 N HIS A 19 3.374 -1.215 0.747 1.00 0.00 N ATOM 226 CA HIS A 19 2.351 -0.428 0.071 1.00 0.00 C ATOM 227 C HIS A 19 2.732 1.053 0.012 1.00 0.00 C ATOM 228 O HIS A 19 2.907 1.615 -1.066 1.00 0.00 O ATOM 229 CB HIS A 19 0.995 -0.611 0.771 1.00 0.00 C ATOM 230 CG HIS A 19 0.112 0.597 0.705 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.139 1.519 1.669 1.00 0.00 N flip ATOM 232 CD2 HIS A 19 -0.548 0.966 -0.446 1.00 0.00 C flip ATOM 233 CE1 HIS A 19 -0.952 2.467 1.110 1.00 0.00 C flip ATOM 234 NE2 HIS A 19 -1.165 2.093 -0.160 1.00 0.00 N flip ATOM 0 H HIS A 19 3.237 -1.308 1.753 1.00 0.00 H new ATOM 0 HA HIS A 19 2.271 -0.787 -0.955 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.474 -1.455 0.319 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.168 -0.866 1.816 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.557 0.439 -1.389 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.346 3.347 1.597 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.735 2.618 -0.823 1.00 0.00 H new ATOM 242 N MET A 20 2.847 1.688 1.173 1.00 0.00 N ATOM 243 CA MET A 20 3.192 3.109 1.236 1.00 0.00 C ATOM 244 C MET A 20 4.422 3.436 0.386 1.00 0.00 C ATOM 245 O MET A 20 4.614 4.582 -0.023 1.00 0.00 O ATOM 246 CB MET A 20 3.438 3.528 2.687 1.00 0.00 C ATOM 247 CG MET A 20 2.982 4.944 2.997 1.00 0.00 C ATOM 248 SD MET A 20 3.584 5.535 4.590 1.00 0.00 S ATOM 249 CE MET A 20 2.321 6.733 5.008 1.00 0.00 C ATOM 0 H MET A 20 2.708 1.246 2.082 1.00 0.00 H new ATOM 0 HA MET A 20 2.349 3.668 0.831 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.919 2.835 3.349 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.502 3.442 2.906 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.330 5.614 2.210 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.893 4.981 2.988 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.554 7.186 5.971 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.286 7.507 4.242 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.353 6.236 5.066 1.00 0.00 H new ATOM 259 N THR A 21 5.256 2.432 0.130 1.00 0.00 N ATOM 260 CA THR A 21 6.468 2.621 -0.663 1.00 0.00 C ATOM 261 C THR A 21 6.171 3.283 -2.011 1.00 0.00 C ATOM 262 O THR A 21 7.051 3.900 -2.610 1.00 0.00 O ATOM 263 CB THR A 21 7.166 1.278 -0.888 1.00 0.00 C ATOM 264 OG1 THR A 21 8.417 1.464 -1.525 1.00 0.00 O ATOM 265 CG2 THR A 21 6.359 0.318 -1.737 1.00 0.00 C ATOM 0 H THR A 21 5.115 1.477 0.461 1.00 0.00 H new ATOM 0 HA THR A 21 7.125 3.286 -0.102 1.00 0.00 H new ATOM 0 HB THR A 21 7.288 0.846 0.105 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.848 0.594 -1.659 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.911 -0.614 -1.857 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.406 0.114 -1.250 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.178 0.762 -2.716 1.00 0.00 H new ATOM 273 N HIS A 22 4.936 3.150 -2.487 1.00 0.00 N ATOM 274 CA HIS A 22 4.545 3.738 -3.768 1.00 0.00 C ATOM 275 C HIS A 22 3.305 4.602 -3.614 1.00 0.00 C ATOM 276 O HIS A 22 3.149 5.618 -4.291 1.00 0.00 O ATOM 277 CB HIS A 22 4.265 2.644 -4.801 1.00 0.00 C ATOM 278 CG HIS A 22 3.610 1.419 -4.232 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.175 0.167 -4.323 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.439 1.252 -3.557 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.391 -0.714 -3.734 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.333 -0.085 -3.259 1.00 0.00 N ATOM 0 H HIS A 22 4.191 2.643 -2.009 1.00 0.00 H new ATOM 0 HA HIS A 22 5.373 4.358 -4.110 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.627 3.053 -5.585 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.204 2.355 -5.273 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.728 2.025 -3.304 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.583 -1.774 -3.654 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.562 -0.520 -2.753 1.00 0.00 H new ATOM 291 N CYS A 23 2.422 4.173 -2.731 1.00 0.00 N ATOM 292 CA CYS A 23 1.182 4.871 -2.482 1.00 0.00 C ATOM 293 C CYS A 23 1.377 6.006 -1.482 1.00 0.00 C ATOM 294 O CYS A 23 1.065 5.868 -0.300 1.00 0.00 O ATOM 295 CB CYS A 23 0.162 3.871 -1.956 1.00 0.00 C ATOM 296 SG CYS A 23 -0.725 2.943 -3.253 1.00 0.00 S ATOM 0 H CYS A 23 2.547 3.331 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 23 0.827 5.315 -3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.670 3.162 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.567 4.402 -1.344 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.590 2.145 -2.701 1.00 0.00 H new ATOM 301 N ALA A 24 1.897 7.131 -1.964 1.00 0.00 N ATOM 302 CA ALA A 24 2.134 8.290 -1.114 1.00 0.00 C ATOM 303 C ALA A 24 1.881 9.588 -1.871 1.00 0.00 C ATOM 304 O ALA A 24 2.578 10.582 -1.672 1.00 0.00 O ATOM 305 CB ALA A 24 3.555 8.263 -0.571 1.00 0.00 C ATOM 0 H ALA A 24 2.162 7.263 -2.940 1.00 0.00 H new ATOM 0 HA ALA A 24 1.435 8.246 -0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.719 9.135 0.063 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.704 7.356 0.014 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.262 8.279 -1.401 1.00 0.00 H new ATOM 311 N LYS A 25 0.876 9.573 -2.742 1.00 0.00 N ATOM 312 CA LYS A 25 0.530 10.750 -3.530 1.00 0.00 C ATOM 313 C LYS A 25 -0.755 11.391 -3.015 1.00 0.00 C ATOM 314 O LYS A 25 -1.833 10.790 -3.205 1.00 0.00 O ATOM 315 CB LYS A 25 0.369 10.373 -5.004 1.00 0.00 C ATOM 316 CG LYS A 25 0.273 11.573 -5.932 1.00 0.00 C ATOM 317 CD LYS A 25 0.932 11.296 -7.273 1.00 0.00 C ATOM 318 CE LYS A 25 0.269 12.080 -8.393 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.780 11.281 -9.086 1.00 0.00 N ATOM 320 OXT LYS A 25 -0.671 12.489 -2.424 1.00 1.00 O ATOM 0 H LYS A 25 0.288 8.759 -2.919 1.00 0.00 H new ATOM 0 HA LYS A 25 1.340 11.473 -3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.215 9.757 -5.307 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.527 9.763 -5.119 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.775 11.831 -6.087 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.748 12.435 -5.464 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.989 11.557 -7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.878 10.230 -7.493 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.176 12.988 -7.986 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.024 12.391 -9.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.208 11.852 -9.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.351 10.427 -9.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.514 11.006 -8.403 1.00 0.00 H new