USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 139 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 2 THR OG1 : rot -37:sc= 0.0251 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.575 K(o=-0.58,f=-5.8!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -4.29! C(o=-4.3!,f=-9.1!) USER MOD Single : A 20 ASN : amide:sc= -1.05 K(o=-1.1,f=-7.7!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 10.670 3.000 -3.259 1.00 72.21 N ATOM 16 CA THR A 2 10.353 3.526 -1.936 1.00 2.12 C ATOM 17 C THR A 2 9.024 2.973 -1.434 1.00 54.54 C ATOM 18 O THR A 2 8.104 2.735 -2.217 1.00 44.34 O ATOM 19 CB THR A 2 10.303 5.055 -1.971 1.00 33.14 C ATOM 20 OG1 THR A 2 9.263 5.518 -2.846 1.00 14.54 O ATOM 21 CG2 THR A 2 11.617 5.629 -2.454 1.00 34.23 C ATOM 0 HA THR A 2 11.139 3.211 -1.249 1.00 2.12 H new ATOM 0 HB THR A 2 10.104 5.389 -0.953 1.00 33.14 H new ATOM 0 HG1 THR A 2 9.202 4.925 -3.624 1.00 14.54 H new ATOM 0 HG21 THR A 2 11.555 6.717 -2.470 1.00 34.23 H new ATOM 0 HG22 THR A 2 12.418 5.321 -1.782 1.00 34.23 H new ATOM 0 HG23 THR A 2 11.826 5.263 -3.459 1.00 34.23 H new ATOM 28 N CYS A 3 8.930 2.769 -0.124 1.00 60.23 N ATOM 29 CA CYS A 3 7.713 2.243 0.484 1.00 52.03 C ATOM 30 C CYS A 3 7.154 3.218 1.517 1.00 11.11 C ATOM 31 O CYS A 3 7.866 3.650 2.424 1.00 63.43 O ATOM 32 CB CYS A 3 7.989 0.888 1.137 1.00 31.43 C ATOM 33 SG CYS A 3 7.880 -0.529 -0.006 1.00 74.14 S ATOM 0 H CYS A 3 9.683 2.960 0.537 1.00 60.23 H new ATOM 0 HA CYS A 3 6.970 2.113 -0.303 1.00 52.03 H new ATOM 0 HB2 CYS A 3 8.985 0.907 1.580 1.00 31.43 H new ATOM 0 HB3 CYS A 3 7.280 0.739 1.952 1.00 31.43 H new ATOM 38 N VAL A 4 5.877 3.557 1.374 1.00 73.22 N ATOM 39 CA VAL A 4 5.223 4.479 2.294 1.00 44.43 C ATOM 40 C VAL A 4 4.385 3.729 3.324 1.00 22.20 C ATOM 41 O VAL A 4 4.205 2.514 3.228 1.00 14.13 O ATOM 42 CB VAL A 4 4.320 5.480 1.547 1.00 34.41 C ATOM 43 CG1 VAL A 4 5.141 6.327 0.587 1.00 53.31 C ATOM 44 CG2 VAL A 4 3.204 4.754 0.808 1.00 61.44 C ATOM 0 H VAL A 4 5.275 3.207 0.629 1.00 73.22 H new ATOM 0 HA VAL A 4 6.016 5.027 2.803 1.00 44.43 H new ATOM 0 HB VAL A 4 3.863 6.142 2.282 1.00 34.41 H new ATOM 0 HG11 VAL A 4 4.486 7.028 0.069 1.00 53.31 H new ATOM 0 HG12 VAL A 4 5.896 6.881 1.145 1.00 53.31 H new ATOM 0 HG13 VAL A 4 5.630 5.680 -0.142 1.00 53.31 H new ATOM 0 HG21 VAL A 4 2.579 5.480 0.288 1.00 61.44 H new ATOM 0 HG22 VAL A 4 3.636 4.063 0.084 1.00 61.44 H new ATOM 0 HG23 VAL A 4 2.596 4.198 1.522 1.00 61.44 H new ATOM 54 N SER A 5 3.874 4.460 4.310 1.00 42.05 N ATOM 55 CA SER A 5 3.054 3.866 5.358 1.00 75.53 C ATOM 56 C SER A 5 1.864 3.115 4.765 1.00 24.11 C ATOM 57 O SER A 5 1.742 1.901 4.927 1.00 54.51 O ATOM 58 CB SER A 5 2.558 4.947 6.322 1.00 73.44 C ATOM 59 OG SER A 5 1.615 4.421 7.238 1.00 65.51 O ATOM 0 H SER A 5 4.014 5.466 4.404 1.00 42.05 H new ATOM 0 HA SER A 5 3.673 3.154 5.905 1.00 75.53 H new ATOM 0 HB2 SER A 5 3.403 5.368 6.867 1.00 73.44 H new ATOM 0 HB3 SER A 5 2.105 5.762 5.757 1.00 73.44 H new ATOM 0 HG SER A 5 1.315 5.131 7.843 1.00 65.51 H new ATOM 65 N CYS A 6 0.988 3.844 4.080 1.00 52.33 N ATOM 66 CA CYS A 6 -0.189 3.244 3.467 1.00 1.31 C ATOM 67 C CYS A 6 -0.594 3.990 2.200 1.00 43.25 C ATOM 68 O CYS A 6 -0.783 5.206 2.219 1.00 13.44 O ATOM 69 CB CYS A 6 -1.364 3.260 4.444 1.00 22.10 C ATOM 70 SG CYS A 6 -1.116 2.282 5.959 1.00 22.33 S ATOM 0 H CYS A 6 1.072 4.850 3.936 1.00 52.33 H new ATOM 0 HA CYS A 6 0.066 2.216 3.208 1.00 1.31 H new ATOM 0 HB2 CYS A 6 -1.569 4.293 4.726 1.00 22.10 H new ATOM 0 HB3 CYS A 6 -2.250 2.888 3.930 1.00 22.10 H new ATOM 75 N VAL A 7 -0.756 3.252 1.107 1.00 55.21 N ATOM 76 CA VAL A 7 -1.174 3.847 -0.156 1.00 0.30 C ATOM 77 C VAL A 7 -2.586 3.390 -0.498 1.00 31.32 C ATOM 78 O VAL A 7 -2.850 2.194 -0.604 1.00 51.22 O ATOM 79 CB VAL A 7 -0.223 3.472 -1.311 1.00 13.40 C ATOM 80 CG1 VAL A 7 1.042 4.318 -1.261 1.00 14.23 C ATOM 81 CG2 VAL A 7 0.114 1.990 -1.269 1.00 12.30 C ATOM 0 H VAL A 7 -0.605 2.244 1.071 1.00 55.21 H new ATOM 0 HA VAL A 7 -1.147 4.930 -0.035 1.00 0.30 H new ATOM 0 HB VAL A 7 -0.731 3.677 -2.254 1.00 13.40 H new ATOM 0 HG11 VAL A 7 1.700 4.038 -2.084 1.00 14.23 H new ATOM 0 HG12 VAL A 7 0.779 5.372 -1.349 1.00 14.23 H new ATOM 0 HG13 VAL A 7 1.555 4.150 -0.314 1.00 14.23 H new ATOM 0 HG21 VAL A 7 0.786 1.746 -2.092 1.00 12.30 H new ATOM 0 HG22 VAL A 7 0.600 1.754 -0.322 1.00 12.30 H new ATOM 0 HG23 VAL A 7 -0.801 1.406 -1.363 1.00 12.30 H new ATOM 91 N ASN A 8 -3.496 4.344 -0.648 1.00 64.34 N ATOM 92 CA ASN A 8 -4.885 4.023 -0.953 1.00 2.03 C ATOM 93 C ASN A 8 -5.074 3.676 -2.426 1.00 3.44 C ATOM 94 O ASN A 8 -4.402 4.223 -3.300 1.00 11.43 O ATOM 95 CB ASN A 8 -5.795 5.191 -0.568 1.00 55.23 C ATOM 96 CG ASN A 8 -7.221 4.750 -0.302 1.00 11.12 C ATOM 97 OD1 ASN A 8 -7.875 4.171 -1.169 1.00 62.23 O ATOM 98 ND2 ASN A 8 -7.707 5.025 0.901 1.00 13.31 N ATOM 0 H ASN A 8 -3.299 5.341 -0.564 1.00 64.34 H new ATOM 0 HA ASN A 8 -5.157 3.145 -0.367 1.00 2.03 H new ATOM 0 HB2 ASN A 8 -5.397 5.680 0.321 1.00 55.23 H new ATOM 0 HB3 ASN A 8 -5.790 5.931 -1.368 1.00 55.23 H new ATOM 0 HD21 ASN A 8 -8.661 4.754 1.140 1.00 13.31 H new ATOM 0 HD22 ASN A 8 -7.127 5.507 1.587 1.00 13.31 H new ATOM 105 N PHE A 9 -6.002 2.761 -2.685 1.00 3.11 N ATOM 106 CA PHE A 9 -6.305 2.323 -4.040 1.00 0.03 C ATOM 107 C PHE A 9 -7.806 2.114 -4.206 1.00 61.51 C ATOM 108 O PHE A 9 -8.438 1.418 -3.408 1.00 62.23 O ATOM 109 CB PHE A 9 -5.561 1.026 -4.362 1.00 71.34 C ATOM 110 CG PHE A 9 -4.066 1.158 -4.311 1.00 55.14 C ATOM 111 CD1 PHE A 9 -3.430 2.230 -4.919 1.00 25.43 C ATOM 112 CD2 PHE A 9 -3.296 0.210 -3.658 1.00 21.45 C ATOM 113 CE1 PHE A 9 -2.054 2.352 -4.874 1.00 60.44 C ATOM 114 CE2 PHE A 9 -1.920 0.328 -3.610 1.00 4.22 C ATOM 115 CZ PHE A 9 -1.298 1.399 -4.219 1.00 54.24 C ATOM 0 H PHE A 9 -6.562 2.305 -1.965 1.00 3.11 H new ATOM 0 HA PHE A 9 -5.976 3.098 -4.732 1.00 0.03 H new ATOM 0 HB2 PHE A 9 -5.873 0.255 -3.658 1.00 71.34 H new ATOM 0 HB3 PHE A 9 -5.853 0.687 -5.356 1.00 71.34 H new ATOM 0 HD1 PHE A 9 -4.016 2.977 -5.433 1.00 25.43 H new ATOM 0 HD2 PHE A 9 -3.777 -0.631 -3.181 1.00 21.45 H new ATOM 0 HE1 PHE A 9 -1.570 3.192 -5.351 1.00 60.44 H new ATOM 0 HE2 PHE A 9 -1.332 -0.418 -3.096 1.00 4.22 H new ATOM 0 HZ PHE A 9 -0.223 1.492 -4.184 1.00 54.24 H new ATOM 125 N GLY A 10 -8.372 2.724 -5.242 1.00 71.51 N ATOM 126 CA GLY A 10 -9.795 2.597 -5.490 1.00 5.34 C ATOM 127 C GLY A 10 -10.639 3.140 -4.351 1.00 42.41 C ATOM 128 O GLY A 10 -11.828 2.838 -4.253 1.00 22.30 O ATOM 0 H GLY A 10 -7.870 3.304 -5.914 1.00 71.51 H new ATOM 0 HA2 GLY A 10 -10.048 3.126 -6.409 1.00 5.34 H new ATOM 0 HA3 GLY A 10 -10.040 1.547 -5.649 1.00 5.34 H new ATOM 132 N ASN A 11 -10.023 3.942 -3.484 1.00 44.03 N ATOM 133 CA ASN A 11 -10.728 4.526 -2.349 1.00 72.14 C ATOM 134 C ASN A 11 -11.347 3.437 -1.476 1.00 31.32 C ATOM 135 O ASN A 11 -12.523 3.510 -1.116 1.00 21.50 O ATOM 136 CB ASN A 11 -11.812 5.489 -2.835 1.00 74.42 C ATOM 137 CG ASN A 11 -11.286 6.895 -3.041 1.00 11.05 C ATOM 138 OD1 ASN A 11 -11.042 7.321 -4.169 1.00 73.23 O ATOM 139 ND2 ASN A 11 -11.108 7.626 -1.946 1.00 41.42 N ATOM 0 H ASN A 11 -9.038 4.201 -3.547 1.00 44.03 H new ATOM 0 HA ASN A 11 -10.006 5.080 -1.749 1.00 72.14 H new ATOM 0 HB2 ASN A 11 -12.229 5.119 -3.772 1.00 74.42 H new ATOM 0 HB3 ASN A 11 -12.626 5.511 -2.110 1.00 74.42 H new ATOM 0 HD21 ASN A 11 -10.756 8.580 -2.022 1.00 41.42 H new ATOM 0 HD22 ASN A 11 -11.323 7.233 -1.030 1.00 41.42 H new ATOM 146 N GLY A 12 -10.550 2.428 -1.141 1.00 51.44 N ATOM 147 CA GLY A 12 -11.044 1.342 -0.315 1.00 14.10 C ATOM 148 C GLY A 12 -9.948 0.393 0.134 1.00 52.04 C ATOM 149 O GLY A 12 -9.984 -0.118 1.254 1.00 15.15 O ATOM 0 H GLY A 12 -9.574 2.343 -1.425 1.00 51.44 H new ATOM 0 HA2 GLY A 12 -11.540 1.757 0.563 1.00 14.10 H new ATOM 0 HA3 GLY A 12 -11.796 0.783 -0.871 1.00 14.10 H new ATOM 153 N PHE A 13 -8.974 0.148 -0.739 1.00 63.42 N ATOM 154 CA PHE A 13 -7.875 -0.756 -0.414 1.00 34.31 C ATOM 155 C PHE A 13 -6.587 0.017 -0.153 1.00 72.33 C ATOM 156 O PHE A 13 -6.412 1.133 -0.634 1.00 44.11 O ATOM 157 CB PHE A 13 -7.658 -1.759 -1.547 1.00 25.31 C ATOM 158 CG PHE A 13 -8.628 -2.906 -1.527 1.00 63.53 C ATOM 159 CD1 PHE A 13 -9.896 -2.768 -2.068 1.00 64.15 C ATOM 160 CD2 PHE A 13 -8.270 -4.123 -0.968 1.00 64.33 C ATOM 161 CE1 PHE A 13 -10.791 -3.822 -2.051 1.00 54.21 C ATOM 162 CE2 PHE A 13 -9.160 -5.179 -0.948 1.00 31.55 C ATOM 163 CZ PHE A 13 -10.421 -5.030 -1.491 1.00 5.00 C ATOM 0 H PHE A 13 -8.923 0.560 -1.671 1.00 63.42 H new ATOM 0 HA PHE A 13 -8.143 -1.295 0.495 1.00 34.31 H new ATOM 0 HB2 PHE A 13 -7.741 -1.240 -2.502 1.00 25.31 H new ATOM 0 HB3 PHE A 13 -6.643 -2.151 -1.485 1.00 25.31 H new ATOM 0 HD1 PHE A 13 -10.189 -1.826 -2.508 1.00 64.15 H new ATOM 0 HD2 PHE A 13 -7.285 -4.247 -0.544 1.00 64.33 H new ATOM 0 HE1 PHE A 13 -11.777 -3.701 -2.475 1.00 54.21 H new ATOM 0 HE2 PHE A 13 -8.870 -6.121 -0.508 1.00 31.55 H new ATOM 0 HZ PHE A 13 -11.117 -5.856 -1.478 1.00 5.00 H new ATOM 173 N CYS A 14 -5.686 -0.591 0.611 1.00 1.01 N ATOM 174 CA CYS A 14 -4.408 0.033 0.932 1.00 12.31 C ATOM 175 C CYS A 14 -3.250 -0.830 0.448 1.00 62.25 C ATOM 176 O CYS A 14 -3.405 -2.032 0.223 1.00 64.23 O ATOM 177 CB CYS A 14 -4.279 0.263 2.439 1.00 24.53 C ATOM 178 SG CYS A 14 -5.025 1.820 3.019 1.00 44.12 S ATOM 0 H CYS A 14 -5.817 -1.516 1.020 1.00 1.01 H new ATOM 0 HA CYS A 14 -4.372 0.996 0.422 1.00 12.31 H new ATOM 0 HB2 CYS A 14 -4.747 -0.570 2.964 1.00 24.53 H new ATOM 0 HB3 CYS A 14 -3.223 0.256 2.708 1.00 24.53 H new ATOM 183 N GLY A 15 -2.088 -0.205 0.295 1.00 15.40 N ATOM 184 CA GLY A 15 -0.914 -0.922 -0.157 1.00 62.13 C ATOM 185 C GLY A 15 0.331 -0.527 0.610 1.00 64.14 C ATOM 186 O GLY A 15 0.454 0.610 1.067 1.00 3.12 O ATOM 0 H GLY A 15 -1.940 0.788 0.477 1.00 15.40 H new ATOM 0 HA2 GLY A 15 -1.081 -1.994 -0.048 1.00 62.13 H new ATOM 0 HA3 GLY A 15 -0.760 -0.730 -1.219 1.00 62.13 H new ATOM 190 N ASP A 16 1.255 -1.467 0.751 1.00 32.14 N ATOM 191 CA ASP A 16 2.500 -1.218 1.465 1.00 40.52 C ATOM 192 C ASP A 16 3.554 -0.617 0.536 1.00 15.22 C ATOM 193 O ASP A 16 4.633 -0.224 0.981 1.00 52.23 O ATOM 194 CB ASP A 16 3.029 -2.524 2.062 1.00 52.33 C ATOM 195 CG ASP A 16 3.533 -3.476 0.992 1.00 64.32 C ATOM 196 OD1 ASP A 16 3.214 -3.253 -0.199 1.00 41.53 O ATOM 197 OD2 ASP A 16 4.256 -4.432 1.336 1.00 74.45 O ATOM 0 H ASP A 16 1.166 -2.413 0.379 1.00 32.14 H new ATOM 0 HA ASP A 16 2.296 -0.506 2.264 1.00 40.52 H new ATOM 0 HB2 ASP A 16 3.837 -2.303 2.760 1.00 52.33 H new ATOM 0 HB3 ASP A 16 2.237 -3.008 2.634 1.00 52.33 H new ATOM 202 N ASN A 17 3.245 -0.574 -0.759 1.00 61.25 N ATOM 203 CA ASN A 17 4.172 -0.049 -1.755 1.00 13.43 C ATOM 204 C ASN A 17 5.377 -0.976 -1.915 1.00 24.21 C ATOM 205 O ASN A 17 6.359 -0.625 -2.568 1.00 61.12 O ATOM 206 CB ASN A 17 4.636 1.362 -1.378 1.00 12.01 C ATOM 207 CG ASN A 17 3.888 2.438 -2.140 1.00 1.24 C ATOM 208 OD1 ASN A 17 2.732 2.256 -2.519 1.00 41.52 O ATOM 209 ND2 ASN A 17 4.548 3.568 -2.369 1.00 20.40 N ATOM 0 H ASN A 17 2.357 -0.898 -1.142 1.00 61.25 H new ATOM 0 HA ASN A 17 3.646 0.004 -2.708 1.00 13.43 H new ATOM 0 HB2 ASN A 17 4.496 1.514 -0.308 1.00 12.01 H new ATOM 0 HB3 ASN A 17 5.704 1.456 -1.576 1.00 12.01 H new ATOM 0 HD21 ASN A 17 4.097 4.328 -2.878 1.00 20.40 H new ATOM 0 HD22 ASN A 17 5.506 3.675 -2.036 1.00 20.40 H new ATOM 216 N CYS A 18 5.293 -2.165 -1.315 1.00 32.22 N ATOM 217 CA CYS A 18 6.369 -3.143 -1.394 1.00 22.40 C ATOM 218 C CYS A 18 5.870 -4.448 -2.016 1.00 1.02 C ATOM 219 O CYS A 18 6.651 -5.367 -2.260 1.00 14.00 O ATOM 220 CB CYS A 18 6.933 -3.422 0.000 1.00 3.40 C ATOM 221 SG CYS A 18 6.984 -1.971 1.106 1.00 0.44 S ATOM 0 H CYS A 18 4.487 -2.470 -0.769 1.00 32.22 H new ATOM 0 HA CYS A 18 7.156 -2.731 -2.026 1.00 22.40 H new ATOM 0 HB2 CYS A 18 6.332 -4.200 0.471 1.00 3.40 H new ATOM 0 HB3 CYS A 18 7.943 -3.818 -0.104 1.00 3.40 H new ATOM 226 N GLY A 19 4.562 -4.525 -2.268 1.00 2.02 N ATOM 227 CA GLY A 19 3.984 -5.720 -2.855 1.00 60.34 C ATOM 228 C GLY A 19 2.845 -6.294 -2.025 1.00 33.11 C ATOM 229 O GLY A 19 2.463 -7.450 -2.209 1.00 43.05 O ATOM 0 H GLY A 19 3.894 -3.778 -2.075 1.00 2.02 H new ATOM 0 HA2 GLY A 19 3.617 -5.487 -3.855 1.00 60.34 H new ATOM 0 HA3 GLY A 19 4.761 -6.476 -2.969 1.00 60.34 H new ATOM 233 N ASN A 20 2.303 -5.491 -1.111 1.00 23.20 N ATOM 234 CA ASN A 20 1.206 -5.939 -0.258 1.00 72.41 C ATOM 235 C ASN A 20 -0.063 -5.130 -0.512 1.00 63.31 C ATOM 236 O ASN A 20 -0.006 -3.933 -0.794 1.00 75.23 O ATOM 237 CB ASN A 20 1.595 -5.826 1.217 1.00 60.22 C ATOM 238 CG ASN A 20 0.737 -6.700 2.110 1.00 42.43 C ATOM 239 OD1 ASN A 20 -0.483 -6.754 1.960 1.00 62.45 O ATOM 240 ND2 ASN A 20 1.374 -7.393 3.048 1.00 71.34 N ATOM 0 H ASN A 20 2.605 -4.531 -0.943 1.00 23.20 H new ATOM 0 HA ASN A 20 1.006 -6.982 -0.503 1.00 72.41 H new ATOM 0 HB2 ASN A 20 2.642 -6.106 1.336 1.00 60.22 H new ATOM 0 HB3 ASN A 20 1.505 -4.787 1.535 1.00 60.22 H new ATOM 0 HD21 ASN A 20 0.850 -7.999 3.679 1.00 71.34 H new ATOM 0 HD22 ASN A 20 2.387 -7.319 3.137 1.00 71.34 H new ATOM 247 N SER A 21 -1.207 -5.796 -0.396 1.00 55.14 N ATOM 248 CA SER A 21 -2.500 -5.153 -0.597 1.00 13.01 C ATOM 249 C SER A 21 -3.511 -5.680 0.414 1.00 64.11 C ATOM 250 O SER A 21 -3.562 -6.880 0.684 1.00 41.31 O ATOM 251 CB SER A 21 -2.996 -5.390 -2.021 1.00 44.21 C ATOM 252 OG SER A 21 -3.668 -6.634 -2.132 1.00 44.31 O ATOM 0 H SER A 21 -1.264 -6.787 -0.162 1.00 55.14 H new ATOM 0 HA SER A 21 -2.384 -4.080 -0.447 1.00 13.01 H new ATOM 0 HB2 SER A 21 -3.669 -4.584 -2.313 1.00 44.21 H new ATOM 0 HB3 SER A 21 -2.152 -5.367 -2.711 1.00 44.21 H new ATOM 0 HG SER A 21 -3.976 -6.758 -3.054 1.00 44.31 H new ATOM 258 N TRP A 22 -4.302 -4.779 0.987 1.00 55.51 N ATOM 259 CA TRP A 22 -5.292 -5.170 1.985 1.00 60.45 C ATOM 260 C TRP A 22 -6.405 -4.133 2.106 1.00 72.12 C ATOM 261 O TRP A 22 -6.176 -2.940 1.912 1.00 31.13 O ATOM 262 CB TRP A 22 -4.607 -5.344 3.338 1.00 61.41 C ATOM 263 CG TRP A 22 -3.984 -4.076 3.829 1.00 33.21 C ATOM 264 CD1 TRP A 22 -4.517 -3.206 4.728 1.00 5.21 C ATOM 265 CD2 TRP A 22 -2.723 -3.526 3.430 1.00 51.15 C ATOM 266 NE1 TRP A 22 -3.665 -2.145 4.923 1.00 74.34 N ATOM 267 CE2 TRP A 22 -2.555 -2.319 4.136 1.00 35.11 C ATOM 268 CE3 TRP A 22 -1.717 -3.938 2.549 1.00 2.31 C ATOM 269 CZ2 TRP A 22 -1.424 -1.519 3.985 1.00 2.24 C ATOM 270 CZ3 TRP A 22 -0.598 -3.144 2.400 1.00 64.11 C ATOM 271 CH2 TRP A 22 -0.458 -1.946 3.114 1.00 1.53 C ATOM 0 H TRP A 22 -4.278 -3.781 0.780 1.00 55.51 H new ATOM 0 HA TRP A 22 -5.741 -6.111 1.667 1.00 60.45 H new ATOM 0 HB2 TRP A 22 -5.336 -5.694 4.069 1.00 61.41 H new ATOM 0 HB3 TRP A 22 -3.841 -6.115 3.258 1.00 61.41 H new ATOM 0 HD1 TRP A 22 -5.471 -3.331 5.218 1.00 5.21 H new ATOM 0 HE1 TRP A 22 -3.831 -1.358 5.550 1.00 74.34 H new ATOM 0 HE3 TRP A 22 -1.814 -4.860 1.996 1.00 2.31 H new ATOM 0 HZ2 TRP A 22 -1.314 -0.596 4.535 1.00 2.24 H new ATOM 0 HZ3 TRP A 22 0.184 -3.451 1.721 1.00 64.11 H new ATOM 0 HH2 TRP A 22 0.430 -1.348 2.974 1.00 1.53 H new ATOM 282 N ALA A 23 -7.606 -4.593 2.442 1.00 73.21 N ATOM 283 CA ALA A 23 -8.747 -3.698 2.604 1.00 60.12 C ATOM 284 C ALA A 23 -8.518 -2.756 3.780 1.00 35.34 C ATOM 285 O ALA A 23 -8.153 -3.194 4.871 1.00 25.13 O ATOM 286 CB ALA A 23 -10.025 -4.499 2.804 1.00 73.55 C ATOM 0 H ALA A 23 -7.814 -5.578 2.607 1.00 73.21 H new ATOM 0 HA ALA A 23 -8.853 -3.101 1.698 1.00 60.12 H new ATOM 0 HB1 ALA A 23 -10.867 -3.817 2.923 1.00 73.55 H new ATOM 0 HB2 ALA A 23 -10.194 -5.136 1.936 1.00 73.55 H new ATOM 0 HB3 ALA A 23 -9.930 -5.118 3.696 1.00 73.55 H new ATOM 292 N CYS A 24 -8.714 -1.463 3.553 1.00 34.23 N ATOM 293 CA CYS A 24 -8.504 -0.473 4.603 1.00 4.33 C ATOM 294 C CYS A 24 -9.571 0.617 4.577 1.00 12.12 C ATOM 295 O CYS A 24 -10.294 0.775 3.593 1.00 43.12 O ATOM 296 CB CYS A 24 -7.120 0.163 4.455 1.00 31.21 C ATOM 297 SG CYS A 24 -7.003 1.392 3.111 1.00 52.14 S ATOM 0 H CYS A 24 -9.016 -1.077 2.658 1.00 34.23 H new ATOM 0 HA CYS A 24 -8.574 -0.991 5.560 1.00 4.33 H new ATOM 0 HB2 CYS A 24 -6.850 0.643 5.396 1.00 31.21 H new ATOM 0 HB3 CYS A 24 -6.388 -0.624 4.277 1.00 31.21 H new ATOM 302 N SER A 25 -9.639 1.378 5.662 1.00 5.30 N ATOM 303 CA SER A 25 -10.589 2.476 5.776 1.00 42.41 C ATOM 304 C SER A 25 -9.849 3.808 5.897 1.00 40.24 C ATOM 305 O SER A 25 -10.423 4.812 6.321 1.00 51.52 O ATOM 306 CB SER A 25 -11.499 2.270 6.989 1.00 12.01 C ATOM 307 OG SER A 25 -12.336 1.140 6.813 1.00 55.33 O ATOM 0 H SER A 25 -9.043 1.253 6.480 1.00 5.30 H new ATOM 0 HA SER A 25 -11.204 2.495 4.876 1.00 42.41 H new ATOM 0 HB2 SER A 25 -10.892 2.141 7.885 1.00 12.01 H new ATOM 0 HB3 SER A 25 -12.111 3.159 7.144 1.00 12.01 H new ATOM 0 HG SER A 25 -12.906 1.029 7.602 1.00 55.33 H new ATOM 313 N GLY A 26 -8.569 3.807 5.520 1.00 14.12 N ATOM 314 CA GLY A 26 -7.768 5.016 5.595 1.00 52.03 C ATOM 315 C GLY A 26 -6.822 5.015 6.781 1.00 54.01 C ATOM 316 O GLY A 26 -7.218 5.351 7.897 1.00 64.11 O ATOM 0 H GLY A 26 -8.075 2.989 5.164 1.00 14.12 H new ATOM 0 HA2 GLY A 26 -7.192 5.124 4.676 1.00 52.03 H new ATOM 0 HA3 GLY A 26 -8.428 5.881 5.662 1.00 52.03 H new ATOM 320 N CYS A 27 -5.566 4.639 6.542 1.00 20.12 N ATOM 321 CA CYS A 27 -4.563 4.601 7.604 1.00 34.31 C ATOM 322 C CYS A 27 -4.468 5.948 8.314 1.00 52.01 C ATOM 323 O CYS A 27 -3.731 6.035 9.318 1.00 73.34 O ATOM 324 CB CYS A 27 -3.193 4.217 7.040 1.00 35.30 C ATOM 325 SG CYS A 27 -2.911 2.420 6.901 1.00 43.32 S ATOM 326 OXT CYS A 27 -5.131 6.904 7.860 1.00 36.27 O ATOM 0 H CYS A 27 -5.220 4.357 5.625 1.00 20.12 H new ATOM 0 HA CYS A 27 -4.874 3.846 8.326 1.00 34.31 H new ATOM 0 HB2 CYS A 27 -3.081 4.667 6.054 1.00 35.30 H new ATOM 0 HB3 CYS A 27 -2.419 4.646 7.676 1.00 35.30 H new