USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 VAL N :NH3+ -165:sc= -0.45 (180deg=-0.979) USER MOD Single : A 2 SER OG : rot 180:sc= 0.61 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 109:sc= 0.516 USER MOD Single : A 13 GLN : amide:sc= -0.522 K(o=-0.52,f=-1.6) USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0841) USER MOD Single : A 16 GLN : amide:sc= -0.689 X(o=-0.69,f=-0.81) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.947 -0.021 -0.886 1.00 1.00 N ATOM 2 CA VAL A 1 2.023 0.046 -1.922 1.00 1.00 C ATOM 3 C VAL A 1 3.354 0.432 -1.256 1.00 1.00 C ATOM 4 O VAL A 1 3.393 1.262 -0.362 1.00 1.00 O ATOM 5 CB VAL A 1 1.661 1.093 -2.993 1.00 1.00 C ATOM 6 CG1 VAL A 1 0.223 0.875 -3.472 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.789 2.509 -2.413 1.00 1.00 C ATOM 0 H1 VAL A 1 0.121 -0.519 -1.275 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.299 -0.533 -0.052 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.671 0.943 -0.609 1.00 1.00 H new ATOM 0 HA VAL A 1 2.121 -0.930 -2.397 1.00 1.00 H new ATOM 0 HB VAL A 1 2.347 0.982 -3.833 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.025 1.619 -4.229 1.00 1.00 H new ATOM 0 HG12 VAL A 1 0.129 -0.123 -3.900 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.460 0.974 -2.629 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.531 3.241 -3.179 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.113 2.617 -1.565 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.814 2.676 -2.083 1.00 1.00 H new ATOM 19 N SER A 2 4.444 -0.150 -1.688 1.00 1.00 N ATOM 20 CA SER A 2 5.766 0.177 -1.093 1.00 1.00 C ATOM 21 C SER A 2 6.376 1.362 -1.846 1.00 1.00 C ATOM 22 O SER A 2 6.130 1.557 -3.024 1.00 1.00 O ATOM 23 CB SER A 2 6.702 -1.032 -1.184 1.00 1.00 C ATOM 24 OG SER A 2 8.019 -0.619 -1.557 1.00 1.00 O ATOM 0 H SER A 2 4.470 -0.844 -2.435 1.00 1.00 H new ATOM 0 HA SER A 2 5.634 0.437 -0.043 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.734 -1.547 -0.224 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.317 -1.743 -1.915 1.00 1.00 H new ATOM 0 HG SER A 2 8.605 -1.403 -1.610 1.00 1.00 H new ATOM 30 N CYS A 3 7.191 2.138 -1.176 1.00 1.00 N ATOM 31 CA CYS A 3 7.843 3.292 -1.840 1.00 1.00 C ATOM 32 C CYS A 3 9.254 2.882 -2.290 1.00 1.00 C ATOM 33 O CYS A 3 10.166 3.689 -2.337 1.00 1.00 O ATOM 34 CB CYS A 3 7.915 4.481 -0.869 1.00 1.00 C ATOM 35 SG CYS A 3 6.376 4.597 0.076 1.00 1.00 S ATOM 0 H CYS A 3 7.430 2.015 -0.192 1.00 1.00 H new ATOM 0 HA CYS A 3 7.261 3.593 -2.711 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.760 4.358 -0.191 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.083 5.405 -1.423 1.00 1.00 H new ATOM 40 N GLU A 4 9.432 1.619 -2.626 1.00 1.00 N ATOM 41 CA GLU A 4 10.761 1.130 -3.079 1.00 1.00 C ATOM 42 C GLU A 4 10.600 0.292 -4.354 1.00 1.00 C ATOM 43 O GLU A 4 11.209 0.577 -5.370 1.00 1.00 O ATOM 44 CB GLU A 4 11.399 0.275 -1.978 1.00 1.00 C ATOM 45 CG GLU A 4 11.891 1.178 -0.841 1.00 1.00 C ATOM 46 CD GLU A 4 13.182 1.889 -1.263 1.00 1.00 C ATOM 47 OE1 GLU A 4 14.240 1.300 -1.103 1.00 1.00 O ATOM 48 OE2 GLU A 4 13.093 3.010 -1.739 1.00 1.00 O ATOM 0 H GLU A 4 8.701 0.909 -2.602 1.00 1.00 H new ATOM 0 HA GLU A 4 11.404 1.985 -3.291 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.674 -0.444 -1.596 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.231 -0.298 -2.386 1.00 1.00 H new ATOM 0 HG2 GLU A 4 11.126 1.913 -0.591 1.00 1.00 H new ATOM 0 HG3 GLU A 4 12.068 0.585 0.056 1.00 1.00 H new ATOM 55 N ASP A 5 9.783 -0.730 -4.308 1.00 1.00 N ATOM 56 CA ASP A 5 9.574 -1.597 -5.516 1.00 1.00 C ATOM 57 C ASP A 5 8.796 -0.832 -6.597 1.00 1.00 C ATOM 58 O ASP A 5 9.032 -1.016 -7.778 1.00 1.00 O ATOM 59 CB ASP A 5 8.800 -2.880 -5.148 1.00 1.00 C ATOM 60 CG ASP A 5 7.760 -2.607 -4.054 1.00 1.00 C ATOM 61 OD1 ASP A 5 6.802 -1.901 -4.328 1.00 1.00 O ATOM 62 OD2 ASP A 5 7.937 -3.122 -2.962 1.00 1.00 O ATOM 0 H ASP A 5 9.248 -1.005 -3.484 1.00 1.00 H new ATOM 0 HA ASP A 5 10.556 -1.873 -5.899 1.00 1.00 H new ATOM 0 HB2 ASP A 5 8.304 -3.275 -6.034 1.00 1.00 H new ATOM 0 HB3 ASP A 5 9.499 -3.644 -4.807 1.00 1.00 H new ATOM 67 N CYS A 6 7.868 0.004 -6.208 1.00 1.00 N ATOM 68 CA CYS A 6 7.065 0.770 -7.216 1.00 1.00 C ATOM 69 C CYS A 6 7.962 1.742 -8.007 1.00 1.00 C ATOM 70 O CYS A 6 7.939 1.720 -9.222 1.00 1.00 O ATOM 71 CB CYS A 6 5.952 1.547 -6.512 1.00 1.00 C ATOM 72 SG CYS A 6 4.513 1.639 -7.605 1.00 1.00 S ATOM 0 H CYS A 6 7.629 0.192 -5.234 1.00 1.00 H new ATOM 0 HA CYS A 6 6.624 0.060 -7.916 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.683 1.055 -5.577 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.296 2.550 -6.258 1.00 1.00 H new ATOM 77 N PRO A 7 8.728 2.564 -7.309 1.00 1.00 N ATOM 78 CA PRO A 7 9.631 3.540 -7.958 1.00 1.00 C ATOM 79 C PRO A 7 10.829 2.833 -8.604 1.00 1.00 C ATOM 80 O PRO A 7 11.290 3.233 -9.660 1.00 1.00 O ATOM 81 CB PRO A 7 10.060 4.461 -6.813 1.00 1.00 C ATOM 82 CG PRO A 7 9.838 3.664 -5.508 1.00 1.00 C ATOM 83 CD PRO A 7 8.778 2.594 -5.829 1.00 1.00 C ATOM 0 HA PRO A 7 9.153 4.090 -8.769 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.105 4.751 -6.918 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.473 5.379 -6.812 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.766 3.203 -5.172 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.499 4.319 -4.706 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.056 1.623 -5.420 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.809 2.853 -5.403 1.00 1.00 H new ATOM 91 N GLU A 8 11.329 1.778 -7.995 1.00 1.00 N ATOM 92 CA GLU A 8 12.485 1.045 -8.594 1.00 1.00 C ATOM 93 C GLU A 8 12.043 0.400 -9.905 1.00 1.00 C ATOM 94 O GLU A 8 12.692 0.541 -10.932 1.00 1.00 O ATOM 95 CB GLU A 8 12.978 -0.029 -7.620 1.00 1.00 C ATOM 96 CG GLU A 8 14.146 -0.801 -8.241 1.00 1.00 C ATOM 97 CD GLU A 8 13.666 -2.181 -8.709 1.00 1.00 C ATOM 98 OE1 GLU A 8 13.535 -3.056 -7.871 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.436 -2.335 -9.900 1.00 1.00 O ATOM 0 H GLU A 8 10.985 1.398 -7.113 1.00 1.00 H new ATOM 0 HA GLU A 8 13.300 1.741 -8.790 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.293 0.433 -6.685 1.00 1.00 H new ATOM 0 HB3 GLU A 8 12.165 -0.714 -7.379 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.556 -0.243 -9.083 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.949 -0.913 -7.512 1.00 1.00 H new ATOM 106 N HIS A 9 10.935 -0.279 -9.879 1.00 1.00 N ATOM 107 CA HIS A 9 10.420 -0.924 -11.124 1.00 1.00 C ATOM 108 C HIS A 9 10.013 0.153 -12.121 1.00 1.00 C ATOM 109 O HIS A 9 10.028 -0.059 -13.319 1.00 1.00 O ATOM 110 CB HIS A 9 9.218 -1.816 -10.796 1.00 1.00 C ATOM 111 CG HIS A 9 9.074 -2.870 -11.860 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.934 -3.954 -11.950 1.00 1.00 N ATOM 113 CD2 HIS A 9 8.175 -3.020 -12.887 1.00 1.00 C ATOM 114 CE1 HIS A 9 9.537 -4.699 -12.997 1.00 1.00 C ATOM 115 NE2 HIS A 9 8.470 -4.175 -13.603 1.00 1.00 N ATOM 0 H HIS A 9 10.359 -0.418 -9.049 1.00 1.00 H new ATOM 0 HA HIS A 9 11.205 -1.542 -11.560 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.353 -2.284 -9.821 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.310 -1.215 -10.738 1.00 1.00 H new ATOM 0 HD2 HIS A 9 7.362 -2.343 -13.106 1.00 1.00 H new ATOM 0 HE1 HIS A 9 10.023 -5.611 -13.310 1.00 1.00 H new ATOM 0 HE2 HIS A 9 7.977 -4.543 -14.417 1.00 1.00 H new ATOM 123 N CYS A 10 9.693 1.330 -11.639 1.00 1.00 N ATOM 124 CA CYS A 10 9.336 2.440 -12.562 1.00 1.00 C ATOM 125 C CYS A 10 10.637 2.999 -13.144 1.00 1.00 C ATOM 126 O CYS A 10 10.675 3.463 -14.267 1.00 1.00 O ATOM 127 CB CYS A 10 8.589 3.537 -11.796 1.00 1.00 C ATOM 128 SG CYS A 10 6.838 3.096 -11.670 1.00 1.00 S ATOM 0 H CYS A 10 9.665 1.565 -10.647 1.00 1.00 H new ATOM 0 HA CYS A 10 8.687 2.079 -13.360 1.00 1.00 H new ATOM 0 HB2 CYS A 10 9.018 3.657 -10.801 1.00 1.00 H new ATOM 0 HB3 CYS A 10 8.699 4.493 -12.308 1.00 1.00 H new ATOM 133 N SER A 11 11.717 2.919 -12.391 1.00 1.00 N ATOM 134 CA SER A 11 13.036 3.414 -12.894 1.00 1.00 C ATOM 135 C SER A 11 13.434 2.597 -14.129 1.00 1.00 C ATOM 136 O SER A 11 14.082 3.100 -15.032 1.00 1.00 O ATOM 137 CB SER A 11 14.099 3.251 -11.805 1.00 1.00 C ATOM 138 OG SER A 11 15.128 4.211 -12.003 1.00 1.00 O ATOM 0 H SER A 11 11.736 2.530 -11.448 1.00 1.00 H new ATOM 0 HA SER A 11 12.957 4.469 -13.157 1.00 1.00 H new ATOM 0 HB2 SER A 11 13.650 3.381 -10.820 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.515 2.244 -11.835 1.00 1.00 H new ATOM 0 HG SER A 11 15.809 4.109 -11.306 1.00 1.00 H new ATOM 144 N THR A 12 13.031 1.341 -14.163 1.00 1.00 N ATOM 145 CA THR A 12 13.342 0.441 -15.323 1.00 1.00 C ATOM 146 C THR A 12 13.221 1.212 -16.648 1.00 1.00 C ATOM 147 O THR A 12 14.098 1.144 -17.490 1.00 1.00 O ATOM 148 CB THR A 12 12.339 -0.712 -15.326 1.00 1.00 C ATOM 149 OG1 THR A 12 12.395 -1.396 -14.079 1.00 1.00 O ATOM 150 CG2 THR A 12 12.673 -1.687 -16.459 1.00 1.00 C ATOM 0 H THR A 12 12.490 0.898 -13.420 1.00 1.00 H new ATOM 0 HA THR A 12 14.361 0.066 -15.225 1.00 1.00 H new ATOM 0 HB THR A 12 11.336 -0.314 -15.478 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.579 -1.212 -13.568 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.955 -2.507 -16.457 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.624 -1.165 -17.415 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.678 -2.084 -16.313 1.00 1.00 H new ATOM 158 N GLN A 13 12.143 1.941 -16.830 1.00 1.00 N ATOM 159 CA GLN A 13 11.958 2.718 -18.094 1.00 1.00 C ATOM 160 C GLN A 13 12.018 4.223 -17.782 1.00 1.00 C ATOM 161 O GLN A 13 11.134 4.976 -18.148 1.00 1.00 O ATOM 162 CB GLN A 13 10.600 2.355 -18.715 1.00 1.00 C ATOM 163 CG GLN A 13 10.812 1.428 -19.916 1.00 1.00 C ATOM 164 CD GLN A 13 11.213 0.033 -19.428 1.00 1.00 C ATOM 165 OE1 GLN A 13 12.340 -0.376 -19.613 1.00 1.00 O ATOM 166 NE2 GLN A 13 10.336 -0.701 -18.810 1.00 1.00 N ATOM 0 H GLN A 13 11.384 2.030 -16.155 1.00 1.00 H new ATOM 0 HA GLN A 13 12.750 2.473 -18.802 1.00 1.00 H new ATOM 0 HB2 GLN A 13 9.969 1.866 -17.973 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.080 3.260 -19.029 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.898 1.368 -20.507 1.00 1.00 H new ATOM 0 HG3 GLN A 13 11.587 1.832 -20.567 1.00 1.00 H new ATOM 0 HE21 GLN A 13 9.391 -0.348 -18.659 1.00 1.00 H new ATOM 0 HE22 GLN A 13 10.593 -1.630 -18.476 1.00 1.00 H new ATOM 175 N LYS A 14 13.063 4.650 -17.091 1.00 1.00 N ATOM 176 CA LYS A 14 13.228 6.098 -16.716 1.00 1.00 C ATOM 177 C LYS A 14 11.889 6.673 -16.227 1.00 1.00 C ATOM 178 O LYS A 14 11.515 7.789 -16.546 1.00 1.00 O ATOM 179 CB LYS A 14 13.778 6.907 -17.910 1.00 1.00 C ATOM 180 CG LYS A 14 12.833 6.825 -19.114 1.00 1.00 C ATOM 181 CD LYS A 14 13.362 7.712 -20.243 1.00 1.00 C ATOM 182 CE LYS A 14 14.495 6.990 -20.980 1.00 1.00 C ATOM 183 NZ LYS A 14 13.923 5.966 -21.901 1.00 1.00 N ATOM 0 H LYS A 14 13.817 4.044 -16.768 1.00 1.00 H new ATOM 0 HA LYS A 14 13.949 6.172 -15.902 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.910 7.949 -17.618 1.00 1.00 H new ATOM 0 HB3 LYS A 14 14.761 6.527 -18.189 1.00 1.00 H new ATOM 0 HG2 LYS A 14 12.752 5.793 -19.456 1.00 1.00 H new ATOM 0 HG3 LYS A 14 11.832 7.145 -18.826 1.00 1.00 H new ATOM 0 HD2 LYS A 14 12.557 7.951 -20.938 1.00 1.00 H new ATOM 0 HD3 LYS A 14 13.723 8.657 -19.837 1.00 1.00 H new ATOM 0 HE2 LYS A 14 15.091 7.708 -21.544 1.00 1.00 H new ATOM 0 HE3 LYS A 14 15.164 6.515 -20.262 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 14.658 5.647 -22.564 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 13.580 5.155 -21.348 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 13.132 6.381 -22.434 1.00 1.00 H new ATOM 197 N ALA A 15 11.173 5.900 -15.446 1.00 1.00 N ATOM 198 CA ALA A 15 9.855 6.351 -14.907 1.00 1.00 C ATOM 199 C ALA A 15 9.980 6.582 -13.394 1.00 1.00 C ATOM 200 O ALA A 15 10.776 5.947 -12.726 1.00 1.00 O ATOM 201 CB ALA A 15 8.804 5.269 -15.180 1.00 1.00 C ATOM 0 H ALA A 15 11.452 4.963 -15.156 1.00 1.00 H new ATOM 0 HA ALA A 15 9.554 7.280 -15.391 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.839 5.592 -14.789 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.723 5.103 -16.254 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.101 4.341 -14.691 1.00 1.00 H new ATOM 207 N GLN A 16 9.202 7.491 -12.853 1.00 1.00 N ATOM 208 CA GLN A 16 9.278 7.768 -11.384 1.00 1.00 C ATOM 209 C GLN A 16 7.929 7.463 -10.729 1.00 1.00 C ATOM 210 O GLN A 16 6.899 7.967 -11.138 1.00 1.00 O ATOM 211 CB GLN A 16 9.635 9.241 -11.156 1.00 1.00 C ATOM 212 CG GLN A 16 11.135 9.370 -10.881 1.00 1.00 C ATOM 213 CD GLN A 16 11.886 9.587 -12.198 1.00 1.00 C ATOM 214 OE1 GLN A 16 12.308 8.641 -12.833 1.00 1.00 O ATOM 215 NE2 GLN A 16 12.074 10.803 -12.638 1.00 1.00 N ATOM 0 H GLN A 16 8.520 8.051 -13.365 1.00 1.00 H new ATOM 0 HA GLN A 16 10.046 7.135 -10.940 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.364 9.831 -12.031 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.066 9.638 -10.315 1.00 1.00 H new ATOM 0 HG2 GLN A 16 11.320 10.204 -10.204 1.00 1.00 H new ATOM 0 HG3 GLN A 16 11.502 8.471 -10.386 1.00 1.00 H new ATOM 0 HE21 GLN A 16 11.720 11.598 -12.106 1.00 1.00 H new ATOM 0 HE22 GLN A 16 12.574 10.957 -13.513 1.00 1.00 H new ATOM 224 N ALA A 17 7.934 6.646 -9.703 1.00 1.00 N ATOM 225 CA ALA A 17 6.675 6.298 -9.001 1.00 1.00 C ATOM 226 C ALA A 17 6.637 7.012 -7.646 1.00 1.00 C ATOM 227 O ALA A 17 7.323 6.628 -6.713 1.00 1.00 O ATOM 228 CB ALA A 17 6.594 4.783 -8.800 1.00 1.00 C ATOM 0 H ALA A 17 8.771 6.204 -9.323 1.00 1.00 H new ATOM 0 HA ALA A 17 5.823 6.618 -9.600 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.667 4.534 -8.284 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.615 4.286 -9.770 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.443 4.449 -8.203 1.00 1.00 H new ATOM 234 N LYS A 18 5.846 8.054 -7.535 1.00 1.00 N ATOM 235 CA LYS A 18 5.764 8.806 -6.244 1.00 1.00 C ATOM 236 C LYS A 18 4.891 8.030 -5.249 1.00 1.00 C ATOM 237 O LYS A 18 3.676 8.011 -5.349 1.00 1.00 O ATOM 238 CB LYS A 18 5.187 10.212 -6.479 1.00 1.00 C ATOM 239 CG LYS A 18 3.895 10.137 -7.298 1.00 1.00 C ATOM 240 CD LYS A 18 4.092 10.857 -8.637 1.00 1.00 C ATOM 241 CE LYS A 18 3.353 12.197 -8.614 1.00 1.00 C ATOM 242 NZ LYS A 18 1.930 11.991 -9.014 1.00 1.00 N ATOM 0 H LYS A 18 5.254 8.415 -8.283 1.00 1.00 H new ATOM 0 HA LYS A 18 6.767 8.912 -5.830 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.989 10.694 -5.522 1.00 1.00 H new ATOM 0 HB3 LYS A 18 5.919 10.828 -7.001 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.622 9.096 -7.470 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.075 10.595 -6.745 1.00 1.00 H new ATOM 0 HD2 LYS A 18 5.154 11.019 -8.821 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.718 10.238 -9.453 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.401 12.633 -7.616 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.834 12.901 -9.293 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 1.429 12.902 -8.998 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.893 11.593 -9.974 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.474 11.334 -8.349 1.00 1.00 H new ATOM 256 N CYS A 19 5.517 7.390 -4.291 1.00 1.00 N ATOM 257 CA CYS A 19 4.762 6.605 -3.268 1.00 1.00 C ATOM 258 C CYS A 19 4.338 7.544 -2.131 1.00 1.00 C ATOM 259 O CYS A 19 5.159 7.988 -1.345 1.00 1.00 O ATOM 260 CB CYS A 19 5.671 5.494 -2.727 1.00 1.00 C ATOM 261 SG CYS A 19 4.900 4.698 -1.296 1.00 1.00 S ATOM 0 H CYS A 19 6.530 7.379 -4.174 1.00 1.00 H new ATOM 0 HA CYS A 19 3.872 6.158 -3.711 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.858 4.755 -3.506 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.638 5.910 -2.444 1.00 1.00 H new ATOM 266 N ASP A 20 3.066 7.867 -2.049 1.00 1.00 N ATOM 267 CA ASP A 20 2.589 8.795 -0.978 1.00 1.00 C ATOM 268 C ASP A 20 1.231 8.343 -0.441 1.00 1.00 C ATOM 269 O ASP A 20 0.349 7.970 -1.194 1.00 1.00 O ATOM 270 CB ASP A 20 2.468 10.213 -1.551 1.00 1.00 C ATOM 271 CG ASP A 20 3.856 10.742 -1.927 1.00 1.00 C ATOM 272 OD1 ASP A 20 4.529 11.262 -1.053 1.00 1.00 O ATOM 273 OD2 ASP A 20 4.222 10.618 -3.085 1.00 1.00 O ATOM 0 H ASP A 20 2.340 7.526 -2.679 1.00 1.00 H new ATOM 0 HA ASP A 20 3.308 8.786 -0.159 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.821 10.206 -2.429 1.00 1.00 H new ATOM 0 HB3 ASP A 20 2.004 10.873 -0.818 1.00 1.00 H new ATOM 278 N ASN A 21 1.062 8.381 0.860 1.00 1.00 N ATOM 279 CA ASN A 21 -0.224 7.956 1.485 1.00 1.00 C ATOM 280 C ASN A 21 -0.551 6.522 1.046 1.00 1.00 C ATOM 281 O ASN A 21 -1.689 6.195 0.758 1.00 1.00 O ATOM 282 CB ASN A 21 -1.340 8.909 1.036 1.00 1.00 C ATOM 283 CG ASN A 21 -2.359 9.076 2.169 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.381 8.418 2.181 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.124 9.934 3.123 1.00 1.00 N ATOM 0 H ASN A 21 1.773 8.693 1.521 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.139 7.987 2.571 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -0.919 9.877 0.766 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -1.832 8.516 0.146 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -2.798 10.053 3.879 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -1.266 10.486 3.113 1.00 1.00 H new ATOM 292 N ASP A 22 0.443 5.673 0.977 1.00 1.00 N ATOM 293 CA ASP A 22 0.221 4.261 0.534 1.00 1.00 C ATOM 294 C ASP A 22 -0.296 4.265 -0.905 1.00 1.00 C ATOM 295 O ASP A 22 -1.011 3.369 -1.320 1.00 1.00 O ATOM 296 CB ASP A 22 -0.784 3.577 1.467 1.00 1.00 C ATOM 297 CG ASP A 22 -0.519 2.067 1.501 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.397 1.662 2.187 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.248 1.344 0.841 1.00 1.00 O ATOM 0 H ASP A 22 1.410 5.900 1.211 1.00 1.00 H new ATOM 0 HA ASP A 22 1.159 3.707 0.574 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.702 3.992 2.471 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.801 3.769 1.125 1.00 1.00 H new ATOM 304 N LYS A 23 0.050 5.276 -1.676 1.00 1.00 N ATOM 305 CA LYS A 23 -0.411 5.353 -3.091 1.00 1.00 C ATOM 306 C LYS A 23 0.770 5.687 -3.998 1.00 1.00 C ATOM 307 O LYS A 23 1.275 6.798 -3.994 1.00 1.00 O ATOM 308 CB LYS A 23 -1.482 6.440 -3.216 1.00 1.00 C ATOM 309 CG LYS A 23 -2.870 5.793 -3.221 1.00 1.00 C ATOM 310 CD LYS A 23 -3.437 5.774 -1.796 1.00 1.00 C ATOM 311 CE LYS A 23 -3.884 7.183 -1.396 1.00 1.00 C ATOM 312 NZ LYS A 23 -5.318 7.376 -1.755 1.00 1.00 N ATOM 0 H LYS A 23 0.637 6.054 -1.375 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.831 4.393 -3.390 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.400 7.143 -2.387 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.332 7.010 -4.133 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.538 6.347 -3.881 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.807 4.777 -3.611 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.280 5.085 -1.740 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.682 5.411 -1.099 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.744 7.329 -0.325 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.269 7.927 -1.902 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.618 8.334 -1.482 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.438 7.255 -2.781 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.899 6.675 -1.253 1.00 1.00 H new ATOM 326 N CYS A 24 1.218 4.728 -4.770 1.00 1.00 N ATOM 327 CA CYS A 24 2.377 4.967 -5.679 1.00 1.00 C ATOM 328 C CYS A 24 1.866 5.420 -7.053 1.00 1.00 C ATOM 329 O CYS A 24 1.071 4.748 -7.685 1.00 1.00 O ATOM 330 CB CYS A 24 3.180 3.668 -5.817 1.00 1.00 C ATOM 331 SG CYS A 24 3.915 3.561 -7.467 1.00 1.00 S ATOM 0 H CYS A 24 0.828 3.786 -4.808 1.00 1.00 H new ATOM 0 HA CYS A 24 3.018 5.746 -5.267 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.963 3.633 -5.059 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.530 2.810 -5.644 1.00 1.00 H new ATOM 336 N VAL A 25 2.323 6.564 -7.513 1.00 1.00 N ATOM 337 CA VAL A 25 1.878 7.080 -8.845 1.00 1.00 C ATOM 338 C VAL A 25 3.068 7.059 -9.813 1.00 1.00 C ATOM 339 O VAL A 25 3.970 7.877 -9.722 1.00 1.00 O ATOM 340 CB VAL A 25 1.346 8.515 -8.698 1.00 1.00 C ATOM 341 CG1 VAL A 25 0.450 8.853 -9.892 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.534 8.644 -7.403 1.00 1.00 C ATOM 0 H VAL A 25 2.986 7.162 -7.020 1.00 1.00 H new ATOM 0 HA VAL A 25 1.079 6.449 -9.235 1.00 1.00 H new ATOM 0 HB VAL A 25 2.189 9.205 -8.663 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.073 9.870 -9.787 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.026 8.772 -10.814 1.00 1.00 H new ATOM 0 HG13 VAL A 25 -0.388 8.157 -9.926 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.161 9.664 -7.307 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.307 7.951 -7.430 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.170 8.409 -6.550 1.00 1.00 H new ATOM 352 N CYS A 26 3.081 6.119 -10.729 1.00 1.00 N ATOM 353 CA CYS A 26 4.208 6.020 -11.704 1.00 1.00 C ATOM 354 C CYS A 26 4.000 7.010 -12.855 1.00 1.00 C ATOM 355 O CYS A 26 2.905 7.163 -13.369 1.00 1.00 O ATOM 356 CB CYS A 26 4.281 4.595 -12.264 1.00 1.00 C ATOM 357 SG CYS A 26 5.917 4.316 -12.988 1.00 1.00 S ATOM 0 H CYS A 26 2.353 5.413 -10.841 1.00 1.00 H new ATOM 0 HA CYS A 26 5.140 6.260 -11.192 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.094 3.871 -11.471 1.00 1.00 H new ATOM 0 HB3 CYS A 26 3.508 4.449 -13.018 1.00 1.00 H new ATOM 362 N GLU A 27 5.054 7.678 -13.264 1.00 1.00 N ATOM 363 CA GLU A 27 4.949 8.661 -14.387 1.00 1.00 C ATOM 364 C GLU A 27 6.193 8.541 -15.286 1.00 1.00 C ATOM 365 O GLU A 27 7.307 8.535 -14.796 1.00 1.00 O ATOM 366 CB GLU A 27 4.849 10.088 -13.824 1.00 1.00 C ATOM 367 CG GLU A 27 5.918 10.308 -12.746 1.00 1.00 C ATOM 368 CD GLU A 27 6.592 11.666 -12.957 1.00 1.00 C ATOM 369 OE1 GLU A 27 7.563 11.716 -13.697 1.00 1.00 O ATOM 370 OE2 GLU A 27 6.134 12.632 -12.371 1.00 1.00 O ATOM 0 H GLU A 27 5.988 7.582 -12.864 1.00 1.00 H new ATOM 0 HA GLU A 27 4.055 8.448 -14.973 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.977 10.814 -14.627 1.00 1.00 H new ATOM 0 HB3 GLU A 27 3.857 10.252 -13.402 1.00 1.00 H new ATOM 0 HG2 GLU A 27 5.464 10.267 -11.756 1.00 1.00 H new ATOM 0 HG3 GLU A 27 6.661 9.512 -12.789 1.00 1.00 H new ATOM 377 N PRO A 28 5.961 8.444 -16.578 1.00 1.00 N ATOM 378 CA PRO A 28 7.042 8.315 -17.576 1.00 1.00 C ATOM 379 C PRO A 28 7.716 9.673 -17.830 1.00 1.00 C ATOM 380 O PRO A 28 7.055 10.688 -17.967 1.00 1.00 O ATOM 381 CB PRO A 28 6.319 7.819 -18.831 1.00 1.00 C ATOM 382 CG PRO A 28 4.836 8.226 -18.669 1.00 1.00 C ATOM 383 CD PRO A 28 4.603 8.454 -17.164 1.00 1.00 C ATOM 0 HA PRO A 28 7.838 7.643 -17.255 1.00 1.00 H new ATOM 0 HB2 PRO A 28 6.748 8.265 -19.728 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.416 6.738 -18.934 1.00 1.00 H new ATOM 0 HG2 PRO A 28 4.619 9.131 -19.236 1.00 1.00 H new ATOM 0 HG3 PRO A 28 4.177 7.446 -19.049 1.00 1.00 H new ATOM 0 HD2 PRO A 28 4.097 9.402 -16.979 1.00 1.00 H new ATOM 0 HD3 PRO A 28 3.979 7.670 -16.735 1.00 1.00 H new ATOM 391 N ILE A 29 9.026 9.690 -17.892 1.00 1.00 N ATOM 392 CA ILE A 29 9.763 10.970 -18.138 1.00 1.00 C ATOM 393 C ILE A 29 10.496 10.888 -19.487 1.00 1.00 C ATOM 394 O ILE A 29 11.279 9.968 -19.668 1.00 1.00 O ATOM 395 CB ILE A 29 10.773 11.208 -17.006 1.00 1.00 C ATOM 396 CG1 ILE A 29 10.030 11.325 -15.669 1.00 1.00 C ATOM 397 CG2 ILE A 29 11.549 12.503 -17.268 1.00 1.00 C ATOM 398 CD1 ILE A 29 10.069 9.981 -14.939 1.00 1.00 C ATOM 399 OXT ILE A 29 10.258 11.751 -20.317 1.00 1.00 O ATOM 0 H ILE A 29 9.619 8.868 -17.782 1.00 1.00 H new ATOM 0 HA ILE A 29 9.056 11.799 -18.164 1.00 1.00 H new ATOM 0 HB ILE A 29 11.468 10.370 -16.966 1.00 1.00 H new ATOM 0 HG12 ILE A 29 10.489 12.098 -15.053 1.00 1.00 H new ATOM 0 HG13 ILE A 29 8.997 11.627 -15.841 1.00 1.00 H new ATOM 0 HG21 ILE A 29 12.264 12.668 -16.462 1.00 1.00 H new ATOM 0 HG22 ILE A 29 12.082 12.423 -18.216 1.00 1.00 H new ATOM 0 HG23 ILE A 29 10.854 13.341 -17.313 1.00 1.00 H new ATOM 0 HD11 ILE A 29 9.540 10.067 -13.990 1.00 1.00 H new ATOM 0 HD12 ILE A 29 9.589 9.219 -15.554 1.00 1.00 H new ATOM 0 HD13 ILE A 29 11.105 9.698 -14.753 1.00 1.00 H new TER 411 ILE A 29