USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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+ -172:sc= 0 (180deg=-0.0869) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0567 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.000244 USER MOD Single : A 15 ASN : amide:sc= 0.857 K(o=0.86,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0425 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -170:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0526 USER MOD Single : A 29 ASN : amide:sc= -0.19 K(o=-0.19,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.097 9.154 -4.717 1.00 0.00 N ATOM 2 CA GLY A 1 -0.543 9.647 -5.963 1.00 0.00 C ATOM 3 C GLY A 1 0.834 9.080 -6.231 1.00 0.00 C ATOM 4 O GLY A 1 1.156 8.710 -7.359 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.089 9.455 -4.635 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.048 8.115 -4.702 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.552 9.537 -3.919 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.209 9.386 -6.785 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.488 10.735 -5.930 1.00 0.00 H new ATOM 8 N LEU A 2 1.644 9.009 -5.185 1.00 0.00 N ATOM 9 CA LEU A 2 2.994 8.478 -5.293 1.00 0.00 C ATOM 10 C LEU A 2 2.954 6.963 -5.482 1.00 0.00 C ATOM 11 O LEU A 2 2.386 6.244 -4.657 1.00 0.00 O ATOM 12 CB LEU A 2 3.801 8.829 -4.038 1.00 0.00 C ATOM 13 CG LEU A 2 5.264 8.375 -4.047 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.060 9.147 -5.089 1.00 0.00 C ATOM 15 CD2 LEU A 2 5.883 8.547 -2.669 1.00 0.00 C ATOM 0 H LEU A 2 1.387 9.315 -4.246 1.00 0.00 H new ATOM 0 HA LEU A 2 3.477 8.927 -6.161 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.775 9.910 -3.901 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.307 8.386 -3.173 1.00 0.00 H new ATOM 0 HG LEU A 2 5.293 7.317 -4.309 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.096 8.809 -5.079 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.631 8.974 -6.076 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.023 10.212 -4.859 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.922 8.220 -2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.840 9.597 -2.379 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.331 7.948 -1.945 1.00 0.00 H new ATOM 27 N PRO A 3 3.558 6.456 -6.570 1.00 0.00 N ATOM 28 CA PRO A 3 3.594 5.019 -6.867 1.00 0.00 C ATOM 29 C PRO A 3 4.579 4.265 -5.974 1.00 0.00 C ATOM 30 O PRO A 3 5.398 3.482 -6.452 1.00 0.00 O ATOM 31 CB PRO A 3 4.044 4.976 -8.327 1.00 0.00 C ATOM 32 CG PRO A 3 4.861 6.209 -8.506 1.00 0.00 C ATOM 33 CD PRO A 3 4.252 7.249 -7.604 1.00 0.00 C ATOM 0 HA PRO A 3 2.632 4.538 -6.690 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.628 4.080 -8.535 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.190 4.964 -9.005 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.903 6.027 -8.243 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.847 6.538 -9.545 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.013 7.896 -7.168 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.559 7.893 -8.146 1.00 0.00 H new ATOM 41 N VAL A 4 4.493 4.515 -4.676 1.00 0.00 N ATOM 42 CA VAL A 4 5.368 3.875 -3.703 1.00 0.00 C ATOM 43 C VAL A 4 5.026 2.398 -3.563 1.00 0.00 C ATOM 44 O VAL A 4 5.899 1.552 -3.382 1.00 0.00 O ATOM 45 CB VAL A 4 5.278 4.580 -2.330 1.00 0.00 C ATOM 46 CG1 VAL A 4 3.899 4.423 -1.702 1.00 0.00 C ATOM 47 CG2 VAL A 4 6.367 4.086 -1.390 1.00 0.00 C ATOM 0 H VAL A 4 3.819 5.163 -4.268 1.00 0.00 H new ATOM 0 HA VAL A 4 6.393 3.962 -4.065 1.00 0.00 H new ATOM 0 HB VAL A 4 5.436 5.645 -2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.878 4.933 -0.739 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.148 4.859 -2.360 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.684 3.364 -1.557 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.280 4.598 -0.432 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.257 3.012 -1.239 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.345 4.293 -1.825 1.00 0.00 H new ATOM 57 N CYS A 5 3.744 2.109 -3.663 1.00 0.00 N ATOM 58 CA CYS A 5 3.250 0.743 -3.564 1.00 0.00 C ATOM 59 C CYS A 5 2.187 0.495 -4.624 1.00 0.00 C ATOM 60 O CYS A 5 2.302 -0.414 -5.441 1.00 0.00 O ATOM 61 CB CYS A 5 2.673 0.478 -2.170 1.00 0.00 C ATOM 62 SG CYS A 5 3.840 0.791 -0.802 1.00 0.00 S ATOM 0 H CYS A 5 3.016 2.807 -3.814 1.00 0.00 H new ATOM 0 HA CYS A 5 4.084 0.061 -3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.791 1.103 -2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.340 -0.559 -2.118 1.00 0.00 H new ATOM 67 N GLY A 6 1.160 1.327 -4.611 1.00 0.00 N ATOM 68 CA GLY A 6 0.085 1.208 -5.582 1.00 0.00 C ATOM 69 C GLY A 6 -0.971 0.190 -5.195 1.00 0.00 C ATOM 70 O GLY A 6 -2.159 0.412 -5.429 1.00 0.00 O ATOM 0 H GLY A 6 1.047 2.089 -3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.389 2.181 -5.708 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.508 0.932 -6.548 1.00 0.00 H new ATOM 74 N GLU A 7 -0.536 -0.928 -4.620 1.00 0.00 N ATOM 75 CA GLU A 7 -1.441 -1.999 -4.208 1.00 0.00 C ATOM 76 C GLU A 7 -2.548 -1.463 -3.308 1.00 0.00 C ATOM 77 O GLU A 7 -2.290 -0.694 -2.380 1.00 0.00 O ATOM 78 CB GLU A 7 -0.676 -3.083 -3.451 1.00 0.00 C ATOM 79 CG GLU A 7 0.690 -3.397 -4.035 1.00 0.00 C ATOM 80 CD GLU A 7 1.407 -4.477 -3.259 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.404 -4.421 -2.011 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.998 -5.377 -3.889 1.00 0.00 O ATOM 0 H GLU A 7 0.448 -1.117 -4.427 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.883 -2.420 -5.111 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.553 -2.770 -2.414 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.273 -3.995 -3.440 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.576 -3.712 -5.072 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.298 -2.492 -4.041 1.00 0.00 H new ATOM 89 N THR A 8 -3.776 -1.871 -3.577 1.00 0.00 N ATOM 90 CA THR A 8 -4.905 -1.437 -2.787 1.00 0.00 C ATOM 91 C THR A 8 -5.123 -2.366 -1.596 1.00 0.00 C ATOM 92 O THR A 8 -5.233 -3.582 -1.750 1.00 0.00 O ATOM 93 CB THR A 8 -6.178 -1.382 -3.642 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.217 -2.507 -4.533 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.245 -0.091 -4.443 1.00 0.00 C ATOM 0 H THR A 8 -4.013 -2.505 -4.340 1.00 0.00 H new ATOM 0 HA THR A 8 -4.686 -0.436 -2.416 1.00 0.00 H new ATOM 0 HB THR A 8 -7.038 -1.415 -2.973 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.033 -2.467 -5.075 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.157 -0.080 -5.039 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.246 0.760 -3.762 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.380 -0.027 -5.103 1.00 0.00 H new ATOM 103 N CYS A 9 -5.200 -1.787 -0.410 1.00 0.00 N ATOM 104 CA CYS A 9 -5.418 -2.563 0.804 1.00 0.00 C ATOM 105 C CYS A 9 -6.906 -2.667 1.089 1.00 0.00 C ATOM 106 O CYS A 9 -7.343 -2.553 2.230 1.00 0.00 O ATOM 107 CB CYS A 9 -4.716 -1.913 1.992 1.00 0.00 C ATOM 108 SG CYS A 9 -4.600 -2.982 3.464 1.00 0.00 S ATOM 0 H CYS A 9 -5.115 -0.782 -0.259 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.004 -3.560 0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.711 -1.619 1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.248 -1.000 2.260 1.00 0.00 H new ATOM 113 N VAL A 10 -7.682 -2.864 0.041 1.00 0.00 N ATOM 114 CA VAL A 10 -9.126 -2.963 0.174 1.00 0.00 C ATOM 115 C VAL A 10 -9.517 -4.153 1.049 1.00 0.00 C ATOM 116 O VAL A 10 -10.469 -4.080 1.826 1.00 0.00 O ATOM 117 CB VAL A 10 -9.823 -3.047 -1.208 1.00 0.00 C ATOM 118 CG1 VAL A 10 -9.337 -4.253 -2.001 1.00 0.00 C ATOM 119 CG2 VAL A 10 -11.338 -3.076 -1.052 1.00 0.00 C ATOM 0 H VAL A 10 -7.338 -2.959 -0.914 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.469 -2.051 0.663 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.556 -2.151 -1.768 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.845 -4.283 -2.965 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.261 -4.175 -2.160 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.556 -5.165 -1.447 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.804 -3.135 -2.036 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.626 -3.945 -0.461 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.669 -2.168 -0.548 1.00 0.00 H new ATOM 129 N GLY A 11 -8.764 -5.237 0.930 1.00 0.00 N ATOM 130 CA GLY A 11 -9.036 -6.422 1.722 1.00 0.00 C ATOM 131 C GLY A 11 -8.181 -6.500 2.972 1.00 0.00 C ATOM 132 O GLY A 11 -7.957 -7.586 3.503 1.00 0.00 O ATOM 0 H GLY A 11 -7.968 -5.318 0.298 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.088 -6.431 2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.863 -7.309 1.112 1.00 0.00 H new ATOM 136 N GLY A 12 -7.712 -5.346 3.441 1.00 0.00 N ATOM 137 CA GLY A 12 -6.889 -5.297 4.639 1.00 0.00 C ATOM 138 C GLY A 12 -5.611 -6.109 4.520 1.00 0.00 C ATOM 139 O GLY A 12 -5.216 -6.797 5.459 1.00 0.00 O ATOM 0 H GLY A 12 -7.889 -4.439 3.010 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.634 -4.259 4.855 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.468 -5.665 5.486 1.00 0.00 H new ATOM 143 N THR A 13 -4.964 -6.030 3.366 1.00 0.00 N ATOM 144 CA THR A 13 -3.735 -6.761 3.137 1.00 0.00 C ATOM 145 C THR A 13 -2.843 -6.043 2.134 1.00 0.00 C ATOM 146 O THR A 13 -3.325 -5.317 1.260 1.00 0.00 O ATOM 147 CB THR A 13 -4.024 -8.195 2.645 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.801 -8.927 2.482 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.793 -8.186 1.330 1.00 0.00 C ATOM 0 H THR A 13 -5.274 -5.465 2.575 1.00 0.00 H new ATOM 0 HA THR A 13 -3.211 -6.816 4.091 1.00 0.00 H new ATOM 0 HB THR A 13 -4.639 -8.683 3.401 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.002 -9.834 2.171 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.980 -9.211 1.011 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.743 -7.669 1.468 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.207 -7.671 0.569 1.00 0.00 H new ATOM 157 N CYS A 14 -1.547 -6.268 2.262 1.00 0.00 N ATOM 158 CA CYS A 14 -0.554 -5.678 1.377 1.00 0.00 C ATOM 159 C CYS A 14 0.405 -6.765 0.910 1.00 0.00 C ATOM 160 O CYS A 14 0.767 -7.649 1.686 1.00 0.00 O ATOM 161 CB CYS A 14 0.212 -4.555 2.084 1.00 0.00 C ATOM 162 SG CYS A 14 -0.830 -3.146 2.592 1.00 0.00 S ATOM 0 H CYS A 14 -1.151 -6.868 2.986 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.059 -5.242 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.704 -4.965 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.997 -4.192 1.421 1.00 0.00 H new ATOM 167 N ASN A 15 0.785 -6.711 -0.355 1.00 0.00 N ATOM 168 CA ASN A 15 1.680 -7.710 -0.929 1.00 0.00 C ATOM 169 C ASN A 15 3.143 -7.282 -0.823 1.00 0.00 C ATOM 170 O ASN A 15 3.996 -8.067 -0.408 1.00 0.00 O ATOM 171 CB ASN A 15 1.300 -7.959 -2.391 1.00 0.00 C ATOM 172 CG ASN A 15 2.362 -8.718 -3.165 1.00 0.00 C ATOM 173 OD1 ASN A 15 2.624 -9.892 -2.906 1.00 0.00 O ATOM 174 ND2 ASN A 15 2.979 -8.043 -4.120 1.00 0.00 N ATOM 0 H ASN A 15 0.489 -5.986 -1.008 1.00 0.00 H new ATOM 0 HA ASN A 15 1.570 -8.634 -0.362 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.365 -8.518 -2.426 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.118 -7.002 -2.880 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.705 -8.495 -4.677 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.729 -7.071 -4.300 1.00 0.00 H new ATOM 181 N THR A 16 3.427 -6.046 -1.207 1.00 0.00 N ATOM 182 CA THR A 16 4.786 -5.529 -1.168 1.00 0.00 C ATOM 183 C THR A 16 5.269 -5.306 0.269 1.00 0.00 C ATOM 184 O THR A 16 4.725 -4.471 1.011 1.00 0.00 O ATOM 185 CB THR A 16 4.904 -4.217 -1.971 1.00 0.00 C ATOM 186 OG1 THR A 16 4.510 -4.445 -3.332 1.00 0.00 O ATOM 187 CG2 THR A 16 6.329 -3.680 -1.943 1.00 0.00 C ATOM 0 H THR A 16 2.733 -5.382 -1.550 1.00 0.00 H new ATOM 0 HA THR A 16 5.425 -6.283 -1.628 1.00 0.00 H new ATOM 0 HB THR A 16 4.247 -3.479 -1.511 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.585 -3.609 -3.839 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.381 -2.755 -2.517 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.624 -3.484 -0.912 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.004 -4.416 -2.380 1.00 0.00 H new ATOM 195 N PRO A 17 6.312 -6.049 0.679 1.00 0.00 N ATOM 196 CA PRO A 17 6.883 -5.935 2.017 1.00 0.00 C ATOM 197 C PRO A 17 7.429 -4.539 2.259 1.00 0.00 C ATOM 198 O PRO A 17 8.218 -4.021 1.471 1.00 0.00 O ATOM 199 CB PRO A 17 8.014 -6.971 2.033 1.00 0.00 C ATOM 200 CG PRO A 17 7.721 -7.885 0.893 1.00 0.00 C ATOM 201 CD PRO A 17 7.017 -7.049 -0.136 1.00 0.00 C ATOM 0 HA PRO A 17 6.144 -6.109 2.799 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.987 -6.494 1.915 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.037 -7.514 2.978 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.639 -8.311 0.488 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.096 -8.719 1.212 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.719 -6.584 -0.828 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.326 -7.642 -0.734 1.00 0.00 H new ATOM 209 N GLY A 18 6.981 -3.927 3.338 1.00 0.00 N ATOM 210 CA GLY A 18 7.407 -2.586 3.646 1.00 0.00 C ATOM 211 C GLY A 18 6.269 -1.610 3.475 1.00 0.00 C ATOM 212 O GLY A 18 6.304 -0.499 4.003 1.00 0.00 O ATOM 0 H GLY A 18 6.329 -4.336 4.007 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.778 -2.544 4.670 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.235 -2.304 2.995 1.00 0.00 H new ATOM 216 N CYS A 19 5.243 -2.031 2.744 1.00 0.00 N ATOM 217 CA CYS A 19 4.088 -1.178 2.524 1.00 0.00 C ATOM 218 C CYS A 19 3.080 -1.354 3.651 1.00 0.00 C ATOM 219 O CYS A 19 2.641 -2.465 3.945 1.00 0.00 O ATOM 220 CB CYS A 19 3.436 -1.483 1.172 1.00 0.00 C ATOM 221 SG CYS A 19 4.478 -1.059 -0.260 1.00 0.00 S ATOM 0 H CYS A 19 5.190 -2.947 2.299 1.00 0.00 H new ATOM 0 HA CYS A 19 4.424 -0.141 2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.190 -2.544 1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.496 -0.935 1.101 1.00 0.00 H new ATOM 226 N THR A 20 2.728 -0.246 4.277 1.00 0.00 N ATOM 227 CA THR A 20 1.779 -0.239 5.371 1.00 0.00 C ATOM 228 C THR A 20 0.366 -0.067 4.829 1.00 0.00 C ATOM 229 O THR A 20 0.159 0.616 3.829 1.00 0.00 O ATOM 230 CB THR A 20 2.097 0.907 6.348 1.00 0.00 C ATOM 231 OG1 THR A 20 3.520 1.067 6.453 1.00 0.00 O ATOM 232 CG2 THR A 20 1.516 0.627 7.727 1.00 0.00 C ATOM 0 H THR A 20 3.094 0.676 4.039 1.00 0.00 H new ATOM 0 HA THR A 20 1.852 -1.188 5.902 1.00 0.00 H new ATOM 0 HB THR A 20 1.646 1.822 5.963 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.722 1.798 7.074 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.756 1.453 8.397 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.434 0.523 7.652 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.942 -0.296 8.121 1.00 0.00 H new ATOM 240 N CYS A 21 -0.600 -0.694 5.469 1.00 0.00 N ATOM 241 CA CYS A 21 -1.974 -0.595 5.016 1.00 0.00 C ATOM 242 C CYS A 21 -2.592 0.741 5.410 1.00 0.00 C ATOM 243 O CYS A 21 -2.590 1.123 6.578 1.00 0.00 O ATOM 244 CB CYS A 21 -2.817 -1.738 5.577 1.00 0.00 C ATOM 245 SG CYS A 21 -4.558 -1.700 5.036 1.00 0.00 S ATOM 0 H CYS A 21 -0.462 -1.273 6.297 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.962 -0.665 3.928 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.373 -2.687 5.276 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.783 -1.702 6.666 1.00 0.00 H new ATOM 250 N SER A 22 -3.137 1.429 4.426 1.00 0.00 N ATOM 251 CA SER A 22 -3.794 2.704 4.630 1.00 0.00 C ATOM 252 C SER A 22 -5.065 2.695 3.798 1.00 0.00 C ATOM 253 O SER A 22 -5.160 3.370 2.775 1.00 0.00 O ATOM 254 CB SER A 22 -2.870 3.858 4.237 1.00 0.00 C ATOM 255 OG SER A 22 -1.670 3.812 4.991 1.00 0.00 O ATOM 0 H SER A 22 -3.136 1.116 3.455 1.00 0.00 H new ATOM 0 HA SER A 22 -4.040 2.850 5.682 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.640 3.802 3.173 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.375 4.809 4.404 1.00 0.00 H new ATOM 0 HG SER A 22 -1.161 4.637 4.846 1.00 0.00 H new ATOM 261 N TRP A 23 -6.000 1.846 4.238 1.00 0.00 N ATOM 262 CA TRP A 23 -7.282 1.616 3.571 1.00 0.00 C ATOM 263 C TRP A 23 -7.800 2.854 2.838 1.00 0.00 C ATOM 264 O TRP A 23 -7.864 3.947 3.401 1.00 0.00 O ATOM 265 CB TRP A 23 -8.323 1.156 4.592 1.00 0.00 C ATOM 266 CG TRP A 23 -9.440 0.354 3.990 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.414 -0.973 3.677 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.736 0.830 3.611 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.616 -1.356 3.136 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.446 -0.266 3.084 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.367 2.074 3.670 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.753 -0.153 2.620 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.665 2.186 3.208 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.346 1.077 2.690 1.00 0.00 C ATOM 0 H TRP A 23 -5.882 1.289 5.085 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.115 0.842 2.822 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.829 0.558 5.358 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.742 2.030 5.091 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.570 -1.628 3.832 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.853 -2.298 2.824 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.850 2.934 4.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.280 -1.006 2.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.162 3.144 3.247 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.360 1.196 2.339 1.00 0.00 H new ATOM 285 N PRO A 24 -8.166 2.688 1.558 1.00 0.00 N ATOM 286 CA PRO A 24 -8.106 1.410 0.862 1.00 0.00 C ATOM 287 C PRO A 24 -6.842 1.220 0.012 1.00 0.00 C ATOM 288 O PRO A 24 -6.900 0.580 -1.039 1.00 0.00 O ATOM 289 CB PRO A 24 -9.335 1.505 -0.037 1.00 0.00 C ATOM 290 CG PRO A 24 -9.458 2.962 -0.376 1.00 0.00 C ATOM 291 CD PRO A 24 -8.693 3.737 0.677 1.00 0.00 C ATOM 0 HA PRO A 24 -8.082 0.565 1.551 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.214 0.900 -0.935 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.227 1.142 0.474 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.054 3.161 -1.369 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.505 3.266 -0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.892 4.331 0.236 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.341 4.427 1.217 1.00 0.00 H new ATOM 299 N VAL A 25 -5.705 1.771 0.441 1.00 0.00 N ATOM 300 CA VAL A 25 -4.468 1.639 -0.340 1.00 0.00 C ATOM 301 C VAL A 25 -3.228 1.401 0.528 1.00 0.00 C ATOM 302 O VAL A 25 -3.076 1.973 1.603 1.00 0.00 O ATOM 303 CB VAL A 25 -4.209 2.886 -1.224 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.204 2.957 -2.374 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.266 4.163 -0.395 1.00 0.00 C ATOM 0 H VAL A 25 -5.612 2.303 1.306 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.627 0.762 -0.967 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.207 2.792 -1.643 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.000 3.841 -2.978 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.109 2.065 -2.993 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.217 3.016 -1.976 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.081 5.023 -1.039 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.251 4.257 0.062 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.506 4.124 0.386 1.00 0.00 H new ATOM 315 N CYS A 26 -2.335 0.557 0.036 1.00 0.00 N ATOM 316 CA CYS A 26 -1.088 0.263 0.728 1.00 0.00 C ATOM 317 C CYS A 26 -0.043 1.326 0.397 1.00 0.00 C ATOM 318 O CYS A 26 0.122 1.700 -0.767 1.00 0.00 O ATOM 319 CB CYS A 26 -0.565 -1.123 0.340 1.00 0.00 C ATOM 320 SG CYS A 26 -1.649 -2.493 0.849 1.00 0.00 S ATOM 0 H CYS A 26 -2.451 0.060 -0.847 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.280 0.271 1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.433 -1.160 -0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.419 -1.267 0.787 1.00 0.00 H new ATOM 325 N THR A 27 0.670 1.798 1.405 1.00 0.00 N ATOM 326 CA THR A 27 1.705 2.796 1.204 1.00 0.00 C ATOM 327 C THR A 27 2.789 2.646 2.254 1.00 0.00 C ATOM 328 O THR A 27 2.522 2.271 3.394 1.00 0.00 O ATOM 329 CB THR A 27 1.149 4.235 1.217 1.00 0.00 C ATOM 330 OG1 THR A 27 2.216 5.184 1.099 1.00 0.00 O ATOM 331 CG2 THR A 27 0.349 4.514 2.480 1.00 0.00 C ATOM 0 H THR A 27 0.550 1.504 2.374 1.00 0.00 H new ATOM 0 HA THR A 27 2.128 2.623 0.214 1.00 0.00 H new ATOM 0 HB THR A 27 0.480 4.336 0.362 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.848 6.092 1.107 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.027 5.537 2.454 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.490 3.821 2.540 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.990 4.385 3.352 1.00 0.00 H new ATOM 339 N ARG A 28 4.010 2.939 1.865 1.00 0.00 N ATOM 340 CA ARG A 28 5.135 2.836 2.773 1.00 0.00 C ATOM 341 C ARG A 28 5.185 4.065 3.656 1.00 0.00 C ATOM 342 O ARG A 28 5.506 5.161 3.192 1.00 0.00 O ATOM 343 CB ARG A 28 6.446 2.689 2.003 1.00 0.00 C ATOM 344 CG ARG A 28 7.660 2.543 2.906 1.00 0.00 C ATOM 345 CD ARG A 28 8.960 2.731 2.139 1.00 0.00 C ATOM 346 NE ARG A 28 9.026 4.028 1.451 1.00 0.00 N ATOM 347 CZ ARG A 28 9.003 5.220 2.065 1.00 0.00 C ATOM 348 NH1 ARG A 28 8.912 5.300 3.390 1.00 0.00 N ATOM 349 NH2 ARG A 28 9.070 6.335 1.344 1.00 0.00 N ATOM 0 H ARG A 28 4.251 3.251 0.924 1.00 0.00 H new ATOM 0 HA ARG A 28 5.005 1.948 3.391 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.380 1.818 1.350 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.582 3.559 1.361 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.604 3.275 3.712 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.651 1.557 3.370 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.800 2.646 2.828 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.065 1.930 1.408 1.00 0.00 H new ATOM 0 HE ARG A 28 9.094 4.021 0.433 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.859 4.449 3.950 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.895 6.212 3.846 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.139 6.282 0.328 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.053 7.244 1.807 1.00 0.00 H new ATOM 363 N ASN A 29 4.857 3.886 4.921 1.00 0.00 N ATOM 364 CA ASN A 29 4.856 4.993 5.859 1.00 0.00 C ATOM 365 C ASN A 29 6.278 5.326 6.309 1.00 0.00 C ATOM 366 O ASN A 29 7.257 4.798 5.768 1.00 0.00 O ATOM 367 CB ASN A 29 3.974 4.667 7.069 1.00 0.00 C ATOM 368 CG ASN A 29 3.781 5.854 7.998 1.00 0.00 C ATOM 369 OD1 ASN A 29 4.738 6.392 8.550 1.00 0.00 O ATOM 370 ND2 ASN A 29 2.537 6.268 8.176 1.00 0.00 N ATOM 0 H ASN A 29 4.588 2.988 5.322 1.00 0.00 H new ATOM 0 HA ASN A 29 4.446 5.867 5.354 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.000 4.323 6.720 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.421 3.844 7.627 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.346 7.060 8.789 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.769 5.795 7.700 1.00 0.00 H new TER 377 ASN A 29