USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 THR OG1 : rot 130:sc= 1.01 USER MOD Set 1.2: A 23 THR OG1 : rot 47:sc= 0.929 USER MOD Single : A 1 CYS N :NH3+ 162:sc= 1.04 (180deg=0.332) USER MOD Single : A 4 THR OG1 : rot 43:sc= 0.3 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.57 K(o=0.57,f=0) USER MOD Single : A 12 THR OG1 : rot 68:sc= 1.27 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.255 1.860 4.618 1.00 0.00 N ATOM 2 CA CYS A 1 2.308 2.871 4.162 1.00 0.00 C ATOM 3 C CYS A 1 1.059 2.858 5.038 1.00 0.00 C ATOM 4 O CYS A 1 0.540 3.905 5.418 1.00 0.00 O ATOM 5 CB CYS A 1 1.933 2.600 2.705 1.00 0.00 C ATOM 6 SG CYS A 1 3.184 1.618 1.808 1.00 0.00 S ATOM 0 H3 CYS A 1 3.943 1.663 3.863 1.00 0.00 H new ATOM 0 HA CYS A 1 2.772 3.855 4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.978 2.075 2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.790 3.551 2.191 1.00 0.00 H new ATOM 11 N GLY A 2 0.596 1.652 5.362 1.00 0.00 N ATOM 12 CA GLY A 2 -0.578 1.491 6.203 1.00 0.00 C ATOM 13 C GLY A 2 -1.823 2.105 5.596 1.00 0.00 C ATOM 14 O GLY A 2 -2.640 2.694 6.301 1.00 0.00 O ATOM 0 H GLY A 2 1.018 0.776 5.053 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.751 0.429 6.379 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.389 1.948 7.174 1.00 0.00 H new ATOM 18 N GLU A 3 -1.970 1.969 4.287 1.00 0.00 N ATOM 19 CA GLU A 3 -3.123 2.521 3.598 1.00 0.00 C ATOM 20 C GLU A 3 -3.811 1.460 2.750 1.00 0.00 C ATOM 21 O GLU A 3 -3.158 0.600 2.148 1.00 0.00 O ATOM 22 CB GLU A 3 -2.710 3.702 2.717 1.00 0.00 C ATOM 23 CG GLU A 3 -1.751 3.327 1.599 1.00 0.00 C ATOM 24 CD GLU A 3 -1.559 4.444 0.598 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.568 4.938 0.058 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.401 4.819 0.334 1.00 0.00 O ATOM 0 H GLU A 3 -1.307 1.483 3.683 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.826 2.871 4.354 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.604 4.149 2.282 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.245 4.464 3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.786 3.059 2.028 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.127 2.443 1.084 1.00 0.00 H new ATOM 33 N THR A 4 -5.129 1.527 2.702 1.00 0.00 N ATOM 34 CA THR A 4 -5.915 0.590 1.926 1.00 0.00 C ATOM 35 C THR A 4 -6.104 1.117 0.506 1.00 0.00 C ATOM 36 O THR A 4 -6.791 2.118 0.293 1.00 0.00 O ATOM 37 CB THR A 4 -7.285 0.362 2.586 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.881 1.626 2.909 1.00 0.00 O ATOM 39 CG2 THR A 4 -7.149 -0.477 3.848 1.00 0.00 C ATOM 0 H THR A 4 -5.680 2.228 3.197 1.00 0.00 H new ATOM 0 HA THR A 4 -5.383 -0.361 1.887 1.00 0.00 H new ATOM 0 HB THR A 4 -7.920 -0.176 1.882 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.754 2.248 2.162 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.132 -0.623 4.295 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.717 -1.446 3.596 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.500 0.036 4.558 1.00 0.00 H new ATOM 47 N CYS A 5 -5.490 0.454 -0.461 1.00 0.00 N ATOM 48 CA CYS A 5 -5.587 0.877 -1.851 1.00 0.00 C ATOM 49 C CYS A 5 -6.789 0.243 -2.543 1.00 0.00 C ATOM 50 O CYS A 5 -6.649 -0.458 -3.543 1.00 0.00 O ATOM 51 CB CYS A 5 -4.295 0.544 -2.604 1.00 0.00 C ATOM 52 SG CYS A 5 -3.822 -1.217 -2.545 1.00 0.00 S ATOM 0 H CYS A 5 -4.920 -0.378 -0.310 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.729 1.958 -1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.409 0.843 -3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.483 1.140 -2.189 1.00 0.00 H new ATOM 57 N PHE A 6 -7.979 0.504 -2.009 1.00 0.00 N ATOM 58 CA PHE A 6 -9.211 -0.032 -2.585 1.00 0.00 C ATOM 59 C PHE A 6 -9.357 0.396 -4.042 1.00 0.00 C ATOM 60 O PHE A 6 -9.832 -0.367 -4.878 1.00 0.00 O ATOM 61 CB PHE A 6 -10.434 0.426 -1.784 1.00 0.00 C ATOM 62 CG PHE A 6 -10.717 -0.409 -0.564 1.00 0.00 C ATOM 63 CD1 PHE A 6 -9.711 -0.721 0.337 1.00 0.00 C ATOM 64 CD2 PHE A 6 -11.996 -0.882 -0.320 1.00 0.00 C ATOM 65 CE1 PHE A 6 -9.976 -1.488 1.455 1.00 0.00 C ATOM 66 CE2 PHE A 6 -12.267 -1.649 0.796 1.00 0.00 C ATOM 67 CZ PHE A 6 -11.256 -1.952 1.685 1.00 0.00 C ATOM 0 H PHE A 6 -8.117 1.082 -1.180 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.152 -1.120 -2.541 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.287 1.461 -1.476 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -11.309 0.408 -2.434 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.708 -0.360 0.163 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.792 -0.648 -1.012 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.183 -1.725 2.149 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.269 -2.011 0.973 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.466 -2.551 2.559 1.00 0.00 H new ATOM 77 N GLY A 7 -8.931 1.620 -4.337 1.00 0.00 N ATOM 78 CA GLY A 7 -9.012 2.126 -5.692 1.00 0.00 C ATOM 79 C GLY A 7 -7.783 1.792 -6.519 1.00 0.00 C ATOM 80 O GLY A 7 -7.555 2.392 -7.567 1.00 0.00 O ATOM 0 H GLY A 7 -8.531 2.270 -3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.895 1.711 -6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.142 3.208 -5.664 1.00 0.00 H new ATOM 84 N GLY A 8 -6.990 0.831 -6.051 1.00 0.00 N ATOM 85 CA GLY A 8 -5.791 0.425 -6.770 1.00 0.00 C ATOM 86 C GLY A 8 -4.632 1.403 -6.625 1.00 0.00 C ATOM 87 O GLY A 8 -3.469 1.010 -6.694 1.00 0.00 O ATOM 0 H GLY A 8 -7.157 0.323 -5.182 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.476 -0.555 -6.410 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.032 0.314 -7.827 1.00 0.00 H new ATOM 91 N THR A 9 -4.945 2.674 -6.444 1.00 0.00 N ATOM 92 CA THR A 9 -3.927 3.703 -6.311 1.00 0.00 C ATOM 93 C THR A 9 -3.500 3.872 -4.853 1.00 0.00 C ATOM 94 O THR A 9 -4.287 3.640 -3.933 1.00 0.00 O ATOM 95 CB THR A 9 -4.442 5.049 -6.848 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.266 4.822 -8.000 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.289 5.967 -7.226 1.00 0.00 C ATOM 0 H THR A 9 -5.903 3.020 -6.385 1.00 0.00 H new ATOM 0 HA THR A 9 -3.064 3.386 -6.897 1.00 0.00 H new ATOM 0 HB THR A 9 -5.022 5.531 -6.061 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.595 5.680 -8.341 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.684 6.911 -7.602 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.672 6.156 -6.348 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.685 5.493 -7.999 1.00 0.00 H new ATOM 105 N CYS A 10 -2.256 4.283 -4.660 1.00 0.00 N ATOM 106 CA CYS A 10 -1.707 4.503 -3.330 1.00 0.00 C ATOM 107 C CYS A 10 -1.328 5.967 -3.162 1.00 0.00 C ATOM 108 O CYS A 10 -0.951 6.635 -4.127 1.00 0.00 O ATOM 109 CB CYS A 10 -0.486 3.614 -3.093 1.00 0.00 C ATOM 110 SG CYS A 10 -0.818 1.830 -3.264 1.00 0.00 S ATOM 0 H CYS A 10 -1.600 4.473 -5.418 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.468 4.243 -2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.297 3.896 -3.797 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.099 3.806 -2.092 1.00 0.00 H new ATOM 115 N ASN A 11 -1.442 6.458 -1.941 1.00 0.00 N ATOM 116 CA ASN A 11 -1.127 7.844 -1.624 1.00 0.00 C ATOM 117 C ASN A 11 0.343 7.995 -1.260 1.00 0.00 C ATOM 118 O ASN A 11 0.890 9.098 -1.277 1.00 0.00 O ATOM 119 CB ASN A 11 -1.999 8.321 -0.461 1.00 0.00 C ATOM 120 CG ASN A 11 -3.478 8.311 -0.798 1.00 0.00 C ATOM 121 OD1 ASN A 11 -3.983 9.208 -1.472 1.00 0.00 O ATOM 122 ND2 ASN A 11 -4.176 7.274 -0.359 1.00 0.00 N ATOM 0 H ASN A 11 -1.755 5.910 -1.140 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.329 8.453 -2.505 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.823 7.683 0.405 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.701 9.331 -0.179 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.169 7.199 -0.577 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.720 6.551 0.197 1.00 0.00 H new ATOM 129 N THR A 12 0.975 6.885 -0.912 1.00 0.00 N ATOM 130 CA THR A 12 2.372 6.899 -0.522 1.00 0.00 C ATOM 131 C THR A 12 3.270 6.410 -1.660 1.00 0.00 C ATOM 132 O THR A 12 3.084 5.313 -2.191 1.00 0.00 O ATOM 133 CB THR A 12 2.592 6.002 0.711 1.00 0.00 C ATOM 134 OG1 THR A 12 1.511 6.171 1.635 1.00 0.00 O ATOM 135 CG2 THR A 12 3.907 6.335 1.401 1.00 0.00 C ATOM 0 H THR A 12 0.540 5.963 -0.892 1.00 0.00 H new ATOM 0 HA THR A 12 2.636 7.929 -0.282 1.00 0.00 H new ATOM 0 HB THR A 12 2.630 4.966 0.375 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.689 5.804 1.248 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.037 5.687 2.268 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.732 6.181 0.706 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.895 7.376 1.724 1.00 0.00 H new ATOM 143 N PRO A 13 4.263 7.228 -2.048 1.00 0.00 N ATOM 144 CA PRO A 13 5.201 6.885 -3.121 1.00 0.00 C ATOM 145 C PRO A 13 6.084 5.696 -2.751 1.00 0.00 C ATOM 146 O PRO A 13 6.557 5.588 -1.618 1.00 0.00 O ATOM 147 CB PRO A 13 6.045 8.153 -3.287 1.00 0.00 C ATOM 148 CG PRO A 13 5.922 8.871 -1.987 1.00 0.00 C ATOM 149 CD PRO A 13 4.549 8.552 -1.466 1.00 0.00 C ATOM 0 HA PRO A 13 4.685 6.587 -4.034 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.084 7.909 -3.506 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.680 8.765 -4.112 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.691 8.544 -1.287 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.049 9.945 -2.121 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.529 8.525 -0.377 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.817 9.296 -1.780 1.00 0.00 H new ATOM 157 N GLY A 14 6.293 4.800 -3.706 1.00 0.00 N ATOM 158 CA GLY A 14 7.107 3.628 -3.457 1.00 0.00 C ATOM 159 C GLY A 14 6.276 2.454 -2.985 1.00 0.00 C ATOM 160 O GLY A 14 6.743 1.316 -2.955 1.00 0.00 O ATOM 0 H GLY A 14 5.912 4.865 -4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.638 3.354 -4.369 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.862 3.863 -2.707 1.00 0.00 H new ATOM 164 N CYS A 15 5.036 2.730 -2.620 1.00 0.00 N ATOM 165 CA CYS A 15 4.132 1.699 -2.151 1.00 0.00 C ATOM 166 C CYS A 15 3.405 1.055 -3.326 1.00 0.00 C ATOM 167 O CYS A 15 2.944 1.738 -4.240 1.00 0.00 O ATOM 168 CB CYS A 15 3.135 2.292 -1.154 1.00 0.00 C ATOM 169 SG CYS A 15 3.895 2.886 0.393 1.00 0.00 S ATOM 0 H CYS A 15 4.632 3.666 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 15 4.709 0.925 -1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.610 3.120 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.387 1.537 -0.912 1.00 0.00 H new ATOM 174 N SER A 16 3.318 -0.265 -3.290 1.00 0.00 N ATOM 175 CA SER A 16 2.658 -1.029 -4.328 1.00 0.00 C ATOM 176 C SER A 16 1.340 -1.556 -3.791 1.00 0.00 C ATOM 177 O SER A 16 1.276 -2.021 -2.650 1.00 0.00 O ATOM 178 CB SER A 16 3.555 -2.183 -4.772 1.00 0.00 C ATOM 179 OG SER A 16 4.872 -1.725 -5.032 1.00 0.00 O ATOM 0 H SER A 16 3.705 -0.835 -2.538 1.00 0.00 H new ATOM 0 HA SER A 16 2.465 -0.392 -5.191 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.578 -2.950 -3.998 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.143 -2.646 -5.668 1.00 0.00 H new ATOM 0 HG SER A 16 5.431 -2.479 -5.313 1.00 0.00 H new ATOM 185 N CYS A 17 0.291 -1.453 -4.585 1.00 0.00 N ATOM 186 CA CYS A 17 -1.017 -1.898 -4.148 1.00 0.00 C ATOM 187 C CYS A 17 -1.118 -3.412 -4.092 1.00 0.00 C ATOM 188 O CYS A 17 -0.977 -4.106 -5.100 1.00 0.00 O ATOM 189 CB CYS A 17 -2.114 -1.347 -5.053 1.00 0.00 C ATOM 190 SG CYS A 17 -3.801 -1.767 -4.502 1.00 0.00 S ATOM 0 H CYS A 17 0.319 -1.068 -5.529 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.154 -1.511 -3.138 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.018 -0.262 -5.106 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.966 -1.730 -6.063 1.00 0.00 H new ATOM 195 N THR A 18 -1.412 -3.897 -2.907 1.00 0.00 N ATOM 196 CA THR A 18 -1.601 -5.307 -2.653 1.00 0.00 C ATOM 197 C THR A 18 -2.999 -5.458 -2.077 1.00 0.00 C ATOM 198 O THR A 18 -3.168 -5.768 -0.897 1.00 0.00 O ATOM 199 CB THR A 18 -0.547 -5.857 -1.668 1.00 0.00 C ATOM 200 OG1 THR A 18 0.757 -5.383 -2.035 1.00 0.00 O ATOM 201 CG2 THR A 18 -0.547 -7.380 -1.663 1.00 0.00 C ATOM 0 H THR A 18 -1.528 -3.313 -2.079 1.00 0.00 H new ATOM 0 HA THR A 18 -1.484 -5.877 -3.575 1.00 0.00 H new ATOM 0 HB THR A 18 -0.801 -5.505 -0.668 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.202 -5.006 -1.247 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.204 -7.742 -0.961 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.530 -7.743 -1.362 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.316 -7.747 -2.663 1.00 0.00 H new ATOM 209 N TRP A 19 -3.982 -5.138 -2.929 1.00 0.00 N ATOM 210 CA TRP A 19 -5.407 -5.132 -2.584 1.00 0.00 C ATOM 211 C TRP A 19 -5.752 -6.107 -1.458 1.00 0.00 C ATOM 212 O TRP A 19 -5.415 -7.291 -1.517 1.00 0.00 O ATOM 213 CB TRP A 19 -6.249 -5.454 -3.821 1.00 0.00 C ATOM 214 CG TRP A 19 -7.507 -4.641 -3.906 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.697 -3.501 -4.634 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.738 -4.886 -3.216 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.976 -3.034 -4.451 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.633 -3.864 -3.582 1.00 0.00 C ATOM 219 CE3 TRP A 19 -9.169 -5.873 -2.328 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.934 -3.803 -3.088 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -10.456 -5.809 -1.835 1.00 0.00 C ATOM 222 CH2 TRP A 19 -11.328 -4.780 -2.216 1.00 0.00 C ATOM 0 H TRP A 19 -3.803 -4.871 -3.897 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.638 -4.130 -2.223 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.651 -5.281 -4.715 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.508 -6.513 -3.811 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.951 -3.035 -5.261 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.372 -2.203 -4.891 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.506 -6.673 -2.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.608 -3.012 -3.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.797 -6.565 -1.143 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.330 -4.758 -1.813 1.00 0.00 H new ATOM 233 N PRO A 20 -6.422 -5.609 -0.404 1.00 0.00 N ATOM 234 CA PRO A 20 -6.842 -4.214 -0.296 1.00 0.00 C ATOM 235 C PRO A 20 -5.895 -3.332 0.521 1.00 0.00 C ATOM 236 O PRO A 20 -6.340 -2.384 1.165 1.00 0.00 O ATOM 237 CB PRO A 20 -8.165 -4.367 0.448 1.00 0.00 C ATOM 238 CG PRO A 20 -7.957 -5.535 1.366 1.00 0.00 C ATOM 239 CD PRO A 20 -6.849 -6.378 0.772 1.00 0.00 C ATOM 0 HA PRO A 20 -6.882 -3.723 -1.268 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.411 -3.464 1.007 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.988 -4.549 -0.243 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.688 -5.195 2.366 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.874 -6.117 1.463 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.030 -6.519 1.478 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.205 -7.370 0.495 1.00 0.00 H new ATOM 247 N ILE A 21 -4.601 -3.629 0.514 1.00 0.00 N ATOM 248 CA ILE A 21 -3.650 -2.842 1.285 1.00 0.00 C ATOM 249 C ILE A 21 -2.375 -2.559 0.496 1.00 0.00 C ATOM 250 O ILE A 21 -1.824 -3.431 -0.162 1.00 0.00 O ATOM 251 CB ILE A 21 -3.287 -3.544 2.618 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.644 -4.912 2.355 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.527 -3.701 3.490 1.00 0.00 C ATOM 254 CD1 ILE A 21 -2.166 -5.614 3.608 1.00 0.00 C ATOM 0 H ILE A 21 -4.191 -4.401 -0.011 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.139 -1.893 1.504 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.564 -2.922 3.146 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.366 -5.550 1.845 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.800 -4.782 1.678 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.256 -4.196 4.423 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.945 -2.718 3.709 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.269 -4.301 2.963 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.724 -6.574 3.341 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.420 -4.997 4.108 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.010 -5.777 4.278 1.00 0.00 H new ATOM 266 N CYS A 22 -1.912 -1.330 0.566 1.00 0.00 N ATOM 267 CA CYS A 22 -0.699 -0.934 -0.133 1.00 0.00 C ATOM 268 C CYS A 22 0.518 -1.231 0.726 1.00 0.00 C ATOM 269 O CYS A 22 0.472 -1.136 1.955 1.00 0.00 O ATOM 270 CB CYS A 22 -0.744 0.538 -0.512 1.00 0.00 C ATOM 271 SG CYS A 22 0.383 0.983 -1.865 1.00 0.00 S ATOM 0 H CYS A 22 -2.355 -0.583 1.100 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.627 -1.512 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.763 0.798 -0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.498 1.137 0.365 1.00 0.00 H new ATOM 276 N THR A 23 1.592 -1.612 0.067 1.00 0.00 N ATOM 277 CA THR A 23 2.834 -1.966 0.738 1.00 0.00 C ATOM 278 C THR A 23 4.044 -1.525 -0.074 1.00 0.00 C ATOM 279 O THR A 23 4.150 -1.850 -1.254 1.00 0.00 O ATOM 280 CB THR A 23 2.920 -3.494 0.946 1.00 0.00 C ATOM 281 OG1 THR A 23 2.504 -4.171 -0.249 1.00 0.00 O ATOM 282 CG2 THR A 23 2.059 -3.950 2.115 1.00 0.00 C ATOM 0 H THR A 23 1.633 -1.686 -0.949 1.00 0.00 H new ATOM 0 HA THR A 23 2.837 -1.455 1.701 1.00 0.00 H new ATOM 0 HB THR A 23 3.957 -3.742 1.173 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.937 -3.759 -1.026 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.145 -5.030 2.231 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.396 -3.459 3.028 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.018 -3.687 1.925 1.00 0.00 H new ATOM 290 N ARG A 24 4.969 -0.816 0.555 1.00 0.00 N ATOM 291 CA ARG A 24 6.168 -0.379 -0.131 1.00 0.00 C ATOM 292 C ARG A 24 7.251 -1.423 0.050 1.00 0.00 C ATOM 293 O ARG A 24 7.518 -1.843 1.174 1.00 0.00 O ATOM 294 CB ARG A 24 6.645 0.981 0.384 1.00 0.00 C ATOM 295 CG ARG A 24 7.089 0.994 1.838 1.00 0.00 C ATOM 296 CD ARG A 24 8.221 1.988 2.049 1.00 0.00 C ATOM 297 NE ARG A 24 9.369 1.679 1.197 1.00 0.00 N ATOM 298 CZ ARG A 24 10.505 2.366 1.173 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.670 3.429 1.956 1.00 0.00 N ATOM 300 NH2 ARG A 24 11.478 1.981 0.354 1.00 0.00 N ATOM 0 H ARG A 24 4.910 -0.534 1.533 1.00 0.00 H new ATOM 0 HA ARG A 24 5.941 -0.263 -1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.475 1.318 -0.237 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.839 1.704 0.259 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.246 1.255 2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.416 -0.004 2.132 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.867 2.996 1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.528 1.975 3.095 1.00 0.00 H new ATOM 0 HE ARG A 24 9.291 0.875 0.574 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.920 3.723 2.582 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.546 3.950 1.930 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.347 1.167 -0.246 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.356 2.500 0.326 1.00 0.00 H new ATOM 314 N ASP A 25 7.853 -1.850 -1.054 1.00 0.00 N ATOM 315 CA ASP A 25 8.908 -2.868 -1.023 1.00 0.00 C ATOM 316 C ASP A 25 8.376 -4.140 -0.362 1.00 0.00 C ATOM 317 O ASP A 25 9.126 -4.909 0.238 1.00 0.00 O ATOM 318 CB ASP A 25 10.146 -2.364 -0.257 1.00 0.00 C ATOM 319 CG ASP A 25 10.667 -1.024 -0.755 1.00 0.00 C ATOM 320 OD1 ASP A 25 9.907 -0.031 -0.711 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.843 -0.946 -1.155 1.00 0.00 O ATOM 0 H ASP A 25 7.630 -1.508 -1.989 1.00 0.00 H new ATOM 0 HA ASP A 25 9.206 -3.082 -2.049 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.898 -2.277 0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.940 -3.106 -0.338 1.00 0.00 H new ATOM 326 N GLY A 26 7.063 -4.340 -0.466 1.00 0.00 N ATOM 327 CA GLY A 26 6.425 -5.496 0.136 1.00 0.00 C ATOM 328 C GLY A 26 6.272 -5.346 1.640 1.00 0.00 C ATOM 329 O GLY A 26 6.002 -6.316 2.344 1.00 0.00 O ATOM 0 H GLY A 26 6.427 -3.715 -0.961 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.444 -5.644 -0.315 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.013 -6.388 -0.081 1.00 0.00 H new ATOM 333 N LEU A 27 6.445 -4.124 2.130 1.00 0.00 N ATOM 334 CA LEU A 27 6.332 -3.844 3.552 1.00 0.00 C ATOM 335 C LEU A 27 5.149 -2.921 3.830 1.00 0.00 C ATOM 336 O LEU A 27 4.971 -1.891 3.164 1.00 0.00 O ATOM 337 CB LEU A 27 7.623 -3.204 4.073 1.00 0.00 C ATOM 338 CG LEU A 27 8.886 -4.052 3.909 1.00 0.00 C ATOM 339 CD1 LEU A 27 10.111 -3.272 4.358 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.764 -5.350 4.695 1.00 0.00 C ATOM 0 H LEU A 27 6.665 -3.309 1.558 1.00 0.00 H new ATOM 0 HA LEU A 27 6.167 -4.788 4.071 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.773 -2.256 3.557 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.494 -2.975 5.131 1.00 0.00 H new ATOM 0 HG LEU A 27 9.001 -4.299 2.853 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.001 -3.889 4.235 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.209 -2.370 3.754 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.003 -2.997 5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.671 -5.940 4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.625 -5.124 5.752 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.908 -5.917 4.330 1.00 0.00 H new ATOM 352 N PRO A 28 4.321 -3.279 4.823 1.00 0.00 N ATOM 353 CA PRO A 28 3.143 -2.496 5.211 1.00 0.00 C ATOM 354 C PRO A 28 3.507 -1.250 6.015 1.00 0.00 C ATOM 355 O PRO A 28 3.018 -1.047 7.124 1.00 0.00 O ATOM 356 CB PRO A 28 2.340 -3.478 6.063 1.00 0.00 C ATOM 357 CG PRO A 28 3.362 -4.379 6.665 1.00 0.00 C ATOM 358 CD PRO A 28 4.472 -4.492 5.653 1.00 0.00 C ATOM 0 HA PRO A 28 2.599 -2.116 4.347 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.767 -2.959 6.832 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.627 -4.037 5.457 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.733 -3.973 7.606 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.936 -5.358 6.886 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.449 -4.528 6.134 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.377 -5.399 5.056 1.00 0.00 H new ATOM 366 N VAL A 29 4.373 -0.424 5.448 1.00 0.00 N ATOM 367 CA VAL A 29 4.812 0.797 6.107 1.00 0.00 C ATOM 368 C VAL A 29 3.858 1.938 5.790 1.00 0.00 C ATOM 369 O VAL A 29 3.674 2.855 6.586 1.00 0.00 O ATOM 370 CB VAL A 29 6.247 1.183 5.677 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.743 2.398 6.449 1.00 0.00 C ATOM 372 CG2 VAL A 29 7.197 0.009 5.864 1.00 0.00 C ATOM 0 H VAL A 29 4.787 -0.578 4.529 1.00 0.00 H new ATOM 0 HA VAL A 29 4.814 0.613 7.181 1.00 0.00 H new ATOM 0 HB VAL A 29 6.221 1.443 4.619 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.754 2.646 6.126 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.083 3.244 6.259 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.748 2.174 7.516 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.201 0.301 5.556 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.210 -0.285 6.914 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.861 -0.831 5.257 1.00 0.00 H new TER 382 VAL A 29