USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 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 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.82! USER MOD Single : A 28 THR OG1 : rot -150:sc= 0 USER MOD Single : A 30 SER OG : rot -38:sc= -0.512 USER MOD Single : A 35 THR OG1 : rot -62:sc= -0.988 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.314 1.315 4.006 1.00 0.00 N ATOM 2 CA ASN A 8 -6.344 1.472 5.451 1.00 0.00 C ATOM 3 C ASN A 8 -6.220 0.097 6.110 1.00 0.00 C ATOM 4 O ASN A 8 -6.536 -0.061 7.288 1.00 0.00 O ATOM 5 CB ASN A 8 -7.661 2.099 5.909 1.00 0.00 C ATOM 6 CG ASN A 8 -7.469 3.571 6.277 1.00 0.00 C ATOM 7 OD1 ASN A 8 -7.495 3.957 7.433 1.00 0.00 O ATOM 8 ND2 ASN A 8 -7.275 4.369 5.231 1.00 0.00 N ATOM 0 HA ASN A 8 -5.517 2.122 5.738 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.404 2.013 5.116 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.048 1.553 6.769 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.136 5.370 5.372 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.265 3.980 4.288 1.00 0.00 H new ATOM 15 N GLY A 9 -5.758 -0.863 5.322 1.00 0.00 N ATOM 16 CA GLY A 9 -5.588 -2.219 5.816 1.00 0.00 C ATOM 17 C GLY A 9 -5.791 -3.240 4.694 1.00 0.00 C ATOM 18 O GLY A 9 -4.941 -4.102 4.473 1.00 0.00 O ATOM 0 H GLY A 9 -5.496 -0.729 4.345 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.591 -2.333 6.240 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.300 -2.409 6.619 1.00 0.00 H new ATOM 22 N LEU A 10 -6.922 -3.109 4.016 1.00 0.00 N ATOM 23 CA LEU A 10 -7.247 -4.009 2.923 1.00 0.00 C ATOM 24 C LEU A 10 -6.079 -4.049 1.936 1.00 0.00 C ATOM 25 O LEU A 10 -5.801 -3.062 1.256 1.00 0.00 O ATOM 26 CB LEU A 10 -8.580 -3.616 2.283 1.00 0.00 C ATOM 27 CG LEU A 10 -9.716 -4.630 2.425 1.00 0.00 C ATOM 28 CD1 LEU A 10 -11.078 -3.933 2.409 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.617 -5.719 1.354 1.00 0.00 C ATOM 0 H LEU A 10 -7.624 -2.393 4.203 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.386 -5.024 3.295 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.906 -2.672 2.719 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.411 -3.435 1.221 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.616 -5.121 3.393 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.868 -4.677 2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -11.135 -3.226 3.237 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.202 -3.399 1.467 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.437 -6.427 1.478 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.677 -5.264 0.365 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.667 -6.243 1.455 1.00 0.00 H new ATOM 41 N PRO A 11 -5.407 -5.231 1.886 1.00 0.00 N ATOM 42 CA PRO A 11 -4.275 -5.412 0.993 1.00 0.00 C ATOM 43 C PRO A 11 -4.741 -5.575 -0.455 1.00 0.00 C ATOM 44 O PRO A 11 -4.582 -6.643 -1.046 1.00 0.00 O ATOM 45 CB PRO A 11 -3.547 -6.635 1.524 1.00 0.00 C ATOM 46 CG PRO A 11 -4.546 -7.366 2.407 1.00 0.00 C ATOM 47 CD PRO A 11 -5.707 -6.422 2.676 1.00 0.00 C ATOM 0 HA PRO A 11 -3.611 -4.548 0.974 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.208 -7.273 0.707 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.662 -6.347 2.092 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.897 -8.273 1.916 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.077 -7.671 3.343 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.656 -6.867 2.377 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.786 -6.184 3.737 1.00 0.00 H new ATOM 55 N VAL A 12 -5.305 -4.501 -0.987 1.00 0.00 N ATOM 56 CA VAL A 12 -5.795 -4.513 -2.356 1.00 0.00 C ATOM 57 C VAL A 12 -5.369 -3.220 -3.055 1.00 0.00 C ATOM 58 O VAL A 12 -5.962 -2.829 -4.059 1.00 0.00 O ATOM 59 CB VAL A 12 -7.309 -4.728 -2.368 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.672 -6.104 -1.806 1.00 0.00 C ATOM 61 CG2 VAL A 12 -8.027 -3.616 -1.601 1.00 0.00 C ATOM 0 H VAL A 12 -5.434 -3.617 -0.496 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.359 -5.343 -2.911 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.644 -4.690 -3.405 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.754 -6.231 -1.826 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.204 -6.880 -2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.316 -6.183 -0.779 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.102 -3.793 -1.625 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.684 -3.607 -0.566 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.807 -2.654 -2.064 1.00 0.00 H new ATOM 71 N CYS A 13 -4.344 -2.593 -2.498 1.00 0.00 N ATOM 72 CA CYS A 13 -3.833 -1.353 -3.056 1.00 0.00 C ATOM 73 C CYS A 13 -3.249 -1.652 -4.438 1.00 0.00 C ATOM 74 O CYS A 13 -3.540 -0.949 -5.404 1.00 0.00 O ATOM 75 CB CYS A 13 -2.803 -0.698 -2.131 1.00 0.00 C ATOM 76 SG CYS A 13 -3.104 1.071 -1.777 1.00 0.00 S ATOM 0 H CYS A 13 -3.853 -2.920 -1.666 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.646 -0.634 -3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.783 -1.244 -1.188 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.815 -0.801 -2.580 1.00 0.00 H new ATOM 81 N GLY A 14 -2.437 -2.697 -4.489 1.00 0.00 N ATOM 82 CA GLY A 14 -1.811 -3.099 -5.736 1.00 0.00 C ATOM 83 C GLY A 14 -0.437 -2.443 -5.897 1.00 0.00 C ATOM 84 O GLY A 14 0.287 -2.734 -6.847 1.00 0.00 O ATOM 0 H GLY A 14 -2.198 -3.278 -3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.705 -4.184 -5.761 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.451 -2.822 -6.574 1.00 0.00 H new ATOM 88 N GLU A 15 -0.121 -1.569 -4.953 1.00 0.00 N ATOM 89 CA GLU A 15 1.152 -0.869 -4.978 1.00 0.00 C ATOM 90 C GLU A 15 1.975 -1.221 -3.737 1.00 0.00 C ATOM 91 O GLU A 15 1.429 -1.359 -2.644 1.00 0.00 O ATOM 92 CB GLU A 15 0.944 0.642 -5.087 1.00 0.00 C ATOM 93 CG GLU A 15 -0.092 0.977 -6.161 1.00 0.00 C ATOM 94 CD GLU A 15 -1.513 0.863 -5.606 1.00 0.00 C ATOM 95 OE1 GLU A 15 -1.695 0.764 -4.384 1.00 0.00 O ATOM 96 OE2 GLU A 15 -2.449 0.880 -6.494 1.00 0.00 O ATOM 0 H GLU A 15 -0.724 -1.330 -4.166 1.00 0.00 H new ATOM 0 HA GLU A 15 1.705 -1.191 -5.860 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.617 1.038 -4.125 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.891 1.127 -5.326 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.077 1.988 -6.532 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.026 0.302 -7.009 1.00 0.00 H new ATOM 104 N THR A 16 3.276 -1.357 -3.948 1.00 0.00 N ATOM 105 CA THR A 16 4.180 -1.690 -2.860 1.00 0.00 C ATOM 106 C THR A 16 4.860 -0.427 -2.326 1.00 0.00 C ATOM 107 O THR A 16 4.704 0.652 -2.893 1.00 0.00 O ATOM 108 CB THR A 16 5.168 -2.742 -3.371 1.00 0.00 C ATOM 109 OG1 THR A 16 4.458 -3.406 -4.414 1.00 0.00 O ATOM 110 CG2 THR A 16 5.434 -3.842 -2.342 1.00 0.00 C ATOM 0 H THR A 16 3.726 -1.243 -4.856 1.00 0.00 H new ATOM 0 HA THR A 16 3.640 -2.114 -2.013 1.00 0.00 H new ATOM 0 HB THR A 16 6.108 -2.259 -3.638 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.025 -4.104 -4.803 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.141 -4.562 -2.754 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.852 -3.400 -1.437 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.499 -4.348 -2.101 1.00 0.00 H new ATOM 118 N CYS A 17 5.600 -0.607 -1.241 1.00 0.00 N ATOM 119 CA CYS A 17 6.304 0.504 -0.625 1.00 0.00 C ATOM 120 C CYS A 17 7.539 -0.047 0.091 1.00 0.00 C ATOM 121 O CYS A 17 7.583 -0.086 1.319 1.00 0.00 O ATOM 122 CB CYS A 17 5.399 1.291 0.325 1.00 0.00 C ATOM 123 SG CYS A 17 4.587 0.285 1.622 1.00 0.00 S ATOM 0 H CYS A 17 5.727 -1.505 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 17 6.615 1.211 -1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.991 2.070 0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.629 1.792 -0.261 1.00 0.00 H new ATOM 128 N VAL A 18 8.512 -0.460 -0.709 1.00 0.00 N ATOM 129 CA VAL A 18 9.744 -1.008 -0.167 1.00 0.00 C ATOM 130 C VAL A 18 10.636 0.137 0.316 1.00 0.00 C ATOM 131 O VAL A 18 11.505 -0.064 1.165 1.00 0.00 O ATOM 132 CB VAL A 18 10.424 -1.896 -1.210 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.439 -2.834 -0.553 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.390 -2.686 -2.015 1.00 0.00 C ATOM 0 H VAL A 18 8.472 -0.426 -1.728 1.00 0.00 H new ATOM 0 HA VAL A 18 9.534 -1.643 0.694 1.00 0.00 H new ATOM 0 HB VAL A 18 10.964 -1.248 -1.901 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.908 -3.455 -1.316 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.202 -2.245 -0.044 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.930 -3.471 0.170 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.900 -3.309 -2.750 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.811 -3.318 -1.342 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.722 -1.994 -2.528 1.00 0.00 H new ATOM 144 N GLY A 19 10.392 1.312 -0.243 1.00 0.00 N ATOM 145 CA GLY A 19 11.163 2.490 0.121 1.00 0.00 C ATOM 146 C GLY A 19 10.432 3.318 1.178 1.00 0.00 C ATOM 147 O GLY A 19 11.003 4.245 1.750 1.00 0.00 O ATOM 0 H GLY A 19 9.671 1.475 -0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.138 2.187 0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.342 3.100 -0.764 1.00 0.00 H new ATOM 151 N GLY A 20 9.178 2.955 1.407 1.00 0.00 N ATOM 152 CA GLY A 20 8.362 3.654 2.386 1.00 0.00 C ATOM 153 C GLY A 20 7.458 4.686 1.710 1.00 0.00 C ATOM 154 O GLY A 20 6.977 5.614 2.358 1.00 0.00 O ATOM 0 H GLY A 20 8.707 2.186 0.931 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.753 2.936 2.936 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.005 4.150 3.113 1.00 0.00 H new ATOM 158 N THR A 21 7.255 4.490 0.415 1.00 0.00 N ATOM 159 CA THR A 21 6.417 5.392 -0.356 1.00 0.00 C ATOM 160 C THR A 21 5.627 4.616 -1.411 1.00 0.00 C ATOM 161 O THR A 21 6.117 4.390 -2.517 1.00 0.00 O ATOM 162 CB THR A 21 7.314 6.481 -0.948 1.00 0.00 C ATOM 163 OG1 THR A 21 6.398 7.429 -1.490 1.00 0.00 O ATOM 164 CG2 THR A 21 8.105 5.992 -2.163 1.00 0.00 C ATOM 0 H THR A 21 7.657 3.720 -0.119 1.00 0.00 H new ATOM 0 HA THR A 21 5.670 5.873 0.275 1.00 0.00 H new ATOM 0 HB THR A 21 8.005 6.836 -0.184 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.895 8.171 -1.893 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.725 6.803 -2.544 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.741 5.156 -1.871 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.414 5.668 -2.941 1.00 0.00 H new ATOM 172 N CYS A 22 4.417 4.228 -1.033 1.00 0.00 N ATOM 173 CA CYS A 22 3.555 3.482 -1.933 1.00 0.00 C ATOM 174 C CYS A 22 3.586 4.162 -3.303 1.00 0.00 C ATOM 175 O CYS A 22 3.455 3.502 -4.332 1.00 0.00 O ATOM 176 CB CYS A 22 2.131 3.366 -1.386 1.00 0.00 C ATOM 177 SG CYS A 22 1.372 4.953 -0.878 1.00 0.00 S ATOM 0 H CYS A 22 4.014 4.417 -0.115 1.00 0.00 H new ATOM 0 HA CYS A 22 3.922 2.460 -2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.501 2.905 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.140 2.693 -0.529 1.00 0.00 H new ATOM 182 N ASN A 23 3.761 5.475 -3.273 1.00 0.00 N ATOM 183 CA ASN A 23 3.811 6.252 -4.499 1.00 0.00 C ATOM 184 C ASN A 23 2.388 6.491 -5.006 1.00 0.00 C ATOM 185 O ASN A 23 2.190 7.152 -6.024 1.00 0.00 O ATOM 186 CB ASN A 23 4.582 5.509 -5.591 1.00 0.00 C ATOM 187 CG ASN A 23 5.333 6.488 -6.496 1.00 0.00 C ATOM 188 OD1 ASN A 23 4.906 6.815 -7.591 1.00 0.00 O ATOM 189 ND2 ASN A 23 6.474 6.936 -5.979 1.00 0.00 N ATOM 0 H ASN A 23 3.870 6.020 -2.418 1.00 0.00 H new ATOM 0 HA ASN A 23 4.313 7.194 -4.280 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.288 4.815 -5.135 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.891 4.914 -6.188 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.049 7.594 -6.506 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.774 6.622 -5.056 1.00 0.00 H new ATOM 196 N THR A 24 1.433 5.942 -4.270 1.00 0.00 N ATOM 197 CA THR A 24 0.033 6.088 -4.631 1.00 0.00 C ATOM 198 C THR A 24 -0.732 6.816 -3.524 1.00 0.00 C ATOM 199 O THR A 24 -0.404 6.682 -2.346 1.00 0.00 O ATOM 200 CB THR A 24 -0.523 4.696 -4.937 1.00 0.00 C ATOM 201 OG1 THR A 24 -1.903 4.924 -5.213 1.00 0.00 O ATOM 202 CG2 THR A 24 -0.535 3.785 -3.707 1.00 0.00 C ATOM 0 H THR A 24 1.601 5.395 -3.425 1.00 0.00 H new ATOM 0 HA THR A 24 -0.082 6.705 -5.522 1.00 0.00 H new ATOM 0 HB THR A 24 0.072 4.234 -5.725 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.340 4.072 -5.423 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.939 2.810 -3.980 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.482 3.665 -3.333 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.157 4.231 -2.930 1.00 0.00 H new ATOM 210 N PRO A 25 -1.762 7.593 -3.952 1.00 0.00 N ATOM 211 CA PRO A 25 -2.576 8.344 -3.011 1.00 0.00 C ATOM 212 C PRO A 25 -3.538 7.420 -2.260 1.00 0.00 C ATOM 213 O PRO A 25 -3.646 6.238 -2.580 1.00 0.00 O ATOM 214 CB PRO A 25 -3.291 9.387 -3.854 1.00 0.00 C ATOM 215 CG PRO A 25 -3.213 8.889 -5.288 1.00 0.00 C ATOM 216 CD PRO A 25 -2.180 7.776 -5.340 1.00 0.00 C ATOM 0 HA PRO A 25 -1.984 8.821 -2.230 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -4.327 9.502 -3.536 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.816 10.363 -3.753 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.185 8.523 -5.618 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.933 9.701 -5.959 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.605 6.860 -5.750 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.337 8.048 -5.975 1.00 0.00 H new ATOM 224 N GLY A 26 -4.211 7.996 -1.274 1.00 0.00 N ATOM 225 CA GLY A 26 -5.160 7.240 -0.475 1.00 0.00 C ATOM 226 C GLY A 26 -4.656 5.817 -0.226 1.00 0.00 C ATOM 227 O GLY A 26 -5.411 4.855 -0.358 1.00 0.00 O ATOM 0 H GLY A 26 -4.118 8.977 -1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.322 7.744 0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.123 7.205 -0.984 1.00 0.00 H new ATOM 231 N CYS A 27 -3.382 5.729 0.130 1.00 0.00 N ATOM 232 CA CYS A 27 -2.769 4.439 0.400 1.00 0.00 C ATOM 233 C CYS A 27 -2.295 4.426 1.853 1.00 0.00 C ATOM 234 O CYS A 27 -2.143 5.480 2.470 1.00 0.00 O ATOM 235 CB CYS A 27 -1.628 4.142 -0.576 1.00 0.00 C ATOM 236 SG CYS A 27 0.018 3.963 0.202 1.00 0.00 S ATOM 0 H CYS A 27 -2.758 6.529 0.238 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.503 3.646 0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.861 3.225 -1.117 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.581 4.944 -1.313 1.00 0.00 H new ATOM 241 N THR A 28 -2.075 3.223 2.361 1.00 0.00 N ATOM 242 CA THR A 28 -1.621 3.059 3.731 1.00 0.00 C ATOM 243 C THR A 28 -0.415 2.119 3.785 1.00 0.00 C ATOM 244 O THR A 28 -0.524 0.991 4.261 1.00 0.00 O ATOM 245 CB THR A 28 -2.808 2.574 4.567 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.519 3.767 4.885 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.378 2.021 5.928 1.00 0.00 C ATOM 0 H THR A 28 -2.203 2.351 1.847 1.00 0.00 H new ATOM 0 HA THR A 28 -1.275 4.004 4.149 1.00 0.00 H new ATOM 0 HB THR A 28 -3.349 1.804 4.017 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.972 3.658 5.747 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.257 1.691 6.481 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.704 1.177 5.781 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.866 2.801 6.492 1.00 0.00 H new ATOM 255 N CYS A 29 0.707 2.621 3.291 1.00 0.00 N ATOM 256 CA CYS A 29 1.932 1.839 3.277 1.00 0.00 C ATOM 257 C CYS A 29 1.992 1.016 4.565 1.00 0.00 C ATOM 258 O CYS A 29 2.134 1.569 5.654 1.00 0.00 O ATOM 259 CB CYS A 29 3.168 2.728 3.111 1.00 0.00 C ATOM 260 SG CYS A 29 4.759 1.826 3.048 1.00 0.00 S ATOM 0 H CYS A 29 0.794 3.558 2.898 1.00 0.00 H new ATOM 0 HA CYS A 29 1.928 1.168 2.418 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.060 3.310 2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.201 3.438 3.937 1.00 0.00 H new ATOM 265 N SER A 30 1.881 -0.294 4.397 1.00 0.00 N ATOM 266 CA SER A 30 1.920 -1.200 5.532 1.00 0.00 C ATOM 267 C SER A 30 3.130 -2.130 5.418 1.00 0.00 C ATOM 268 O SER A 30 3.519 -2.772 6.393 1.00 0.00 O ATOM 269 CB SER A 30 0.631 -2.017 5.630 1.00 0.00 C ATOM 270 OG SER A 30 0.653 -3.154 4.772 1.00 0.00 O ATOM 0 H SER A 30 1.764 -0.749 3.492 1.00 0.00 H new ATOM 0 HA SER A 30 2.011 -0.605 6.441 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.486 -2.343 6.660 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.219 -1.385 5.373 1.00 0.00 H new ATOM 0 HG SER A 30 1.099 -2.921 3.931 1.00 0.00 H new ATOM 276 N TRP A 31 3.693 -2.173 4.219 1.00 0.00 N ATOM 277 CA TRP A 31 4.850 -3.013 3.965 1.00 0.00 C ATOM 278 C TRP A 31 4.435 -4.469 4.188 1.00 0.00 C ATOM 279 O TRP A 31 3.743 -4.780 5.156 1.00 0.00 O ATOM 280 CB TRP A 31 6.037 -2.590 4.833 1.00 0.00 C ATOM 281 CG TRP A 31 7.322 -2.326 4.046 1.00 0.00 C ATOM 282 CD1 TRP A 31 7.823 -1.145 3.656 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.254 -3.317 3.564 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.005 -1.303 2.963 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.276 -2.665 2.905 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.235 -4.717 3.683 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.354 -3.332 2.311 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.319 -5.369 3.084 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.355 -4.728 2.417 1.00 0.00 C ATOM 0 H TRP A 31 3.369 -1.639 3.413 1.00 0.00 H new ATOM 0 HA TRP A 31 5.189 -2.901 2.935 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.768 -1.688 5.383 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.229 -3.368 5.572 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.360 -0.191 3.859 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.576 -0.557 2.566 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.447 -5.248 4.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.142 -2.799 1.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.352 -6.447 3.145 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.158 -5.304 1.982 1.00 0.00 H new ATOM 300 N PRO A 32 4.887 -5.346 3.251 1.00 0.00 N ATOM 301 CA PRO A 32 5.703 -4.894 2.135 1.00 0.00 C ATOM 302 C PRO A 32 4.851 -4.167 1.094 1.00 0.00 C ATOM 303 O PRO A 32 5.375 -3.421 0.269 1.00 0.00 O ATOM 304 CB PRO A 32 6.358 -6.153 1.593 1.00 0.00 C ATOM 305 CG PRO A 32 5.532 -7.315 2.122 1.00 0.00 C ATOM 306 CD PRO A 32 4.636 -6.784 3.230 1.00 0.00 C ATOM 0 HA PRO A 32 6.457 -4.165 2.432 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.371 -6.148 0.503 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.394 -6.228 1.924 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.933 -7.752 1.323 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.182 -8.104 2.501 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.587 -7.000 3.029 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.878 -7.242 4.189 1.00 0.00 H new ATOM 314 N VAL A 33 3.550 -4.410 1.164 1.00 0.00 N ATOM 315 CA VAL A 33 2.620 -3.788 0.238 1.00 0.00 C ATOM 316 C VAL A 33 1.734 -2.798 0.998 1.00 0.00 C ATOM 317 O VAL A 33 1.448 -2.996 2.178 1.00 0.00 O ATOM 318 CB VAL A 33 1.819 -4.861 -0.500 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.347 -4.353 -1.864 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.633 -6.148 -0.647 1.00 0.00 C ATOM 0 H VAL A 33 3.118 -5.030 1.849 1.00 0.00 H new ATOM 0 HA VAL A 33 3.160 -3.224 -0.523 1.00 0.00 H new ATOM 0 HB VAL A 33 0.936 -5.089 0.097 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.780 -5.136 -2.368 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.713 -3.477 -1.727 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.211 -4.084 -2.471 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.040 -6.895 -1.175 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.542 -5.941 -1.211 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.897 -6.526 0.341 1.00 0.00 H new ATOM 330 N CYS A 34 1.326 -1.754 0.290 1.00 0.00 N ATOM 331 CA CYS A 34 0.480 -0.734 0.884 1.00 0.00 C ATOM 332 C CYS A 34 -0.884 -1.358 1.188 1.00 0.00 C ATOM 333 O CYS A 34 -1.155 -2.491 0.790 1.00 0.00 O ATOM 334 CB CYS A 34 0.355 0.494 -0.021 1.00 0.00 C ATOM 335 SG CYS A 34 -1.326 0.799 -0.674 1.00 0.00 S ATOM 0 H CYS A 34 1.566 -1.593 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 34 0.931 -0.378 1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.678 1.373 0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.040 0.380 -0.861 1.00 0.00 H new ATOM 340 N THR A 35 -1.706 -0.593 1.891 1.00 0.00 N ATOM 341 CA THR A 35 -3.034 -1.057 2.254 1.00 0.00 C ATOM 342 C THR A 35 -4.064 0.054 2.040 1.00 0.00 C ATOM 343 O THR A 35 -3.706 1.227 1.942 1.00 0.00 O ATOM 344 CB THR A 35 -2.980 -1.566 3.695 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.392 -0.490 4.422 1.00 0.00 O ATOM 346 CG2 THR A 35 -1.992 -2.719 3.872 1.00 0.00 C ATOM 0 H THR A 35 -1.478 0.345 2.219 1.00 0.00 H new ATOM 0 HA THR A 35 -3.353 -1.881 1.615 1.00 0.00 H new ATOM 0 HB THR A 35 -3.974 -1.890 4.003 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.488 -0.322 4.083 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.993 -3.042 4.913 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.286 -3.552 3.233 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.991 -2.386 3.596 1.00 0.00 H new ATOM 354 N ARG A 36 -5.323 -0.354 1.972 1.00 0.00 N ATOM 355 CA ARG A 36 -6.407 0.592 1.772 1.00 0.00 C ATOM 356 C ARG A 36 -7.183 0.794 3.075 1.00 0.00 C ATOM 357 O ARG A 36 -8.057 -0.003 3.412 1.00 0.00 O ATOM 358 CB ARG A 36 -7.367 0.106 0.685 1.00 0.00 C ATOM 359 CG ARG A 36 -8.262 1.247 0.193 1.00 0.00 C ATOM 360 CD ARG A 36 -8.064 1.492 -1.304 1.00 0.00 C ATOM 361 NE ARG A 36 -9.375 1.679 -1.963 1.00 0.00 N ATOM 362 CZ ARG A 36 -9.531 1.903 -3.276 1.00 0.00 C ATOM 363 NH1 ARG A 36 -8.458 1.970 -4.076 1.00 0.00 N ATOM 364 NH2 ARG A 36 -10.759 2.060 -3.787 1.00 0.00 N ATOM 0 H ARG A 36 -5.616 -1.328 2.052 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.968 1.538 1.457 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.799 -0.302 -0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.985 -0.703 1.075 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.306 1.006 0.391 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.035 2.157 0.747 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.441 2.373 -1.458 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.539 0.649 -1.753 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.213 1.635 -1.383 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.523 1.851 -3.686 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.576 2.140 -5.075 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.575 2.009 -3.178 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.878 2.230 -4.786 1.00 0.00 H new