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 -29:sc= 0.0737 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0575 USER MOD Single : A 8 ASN : amide:sc= -0.64 K(o=-0.64,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= -2.94 K(o=-2.9,f=-2.4!) USER MOD Single : A 20 ASN : amide:sc= -1.56 K(o=-1.6,f=-0.093!) 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 10.863 2.951 -3.363 1.00 41.41 N ATOM 16 CA THR A 2 10.583 3.390 -2.001 1.00 12.04 C ATOM 17 C THR A 2 9.246 2.839 -1.516 1.00 53.35 C ATOM 18 O THR A 2 8.397 2.449 -2.318 1.00 4.34 O ATOM 19 CB THR A 2 10.575 4.918 -1.925 1.00 72.33 C ATOM 20 OG1 THR A 2 9.626 5.476 -2.845 1.00 32.40 O ATOM 21 CG2 THR A 2 11.939 5.484 -2.254 1.00 51.44 C ATOM 0 HA THR A 2 11.371 3.006 -1.354 1.00 12.04 H new ATOM 0 HB THR A 2 10.299 5.183 -0.904 1.00 72.33 H new ATOM 0 HG1 THR A 2 9.523 4.876 -3.613 1.00 32.40 H new ATOM 0 HG21 THR A 2 11.906 6.572 -2.193 1.00 51.44 H new ATOM 0 HG22 THR A 2 12.672 5.103 -1.543 1.00 51.44 H new ATOM 0 HG23 THR A 2 12.223 5.186 -3.263 1.00 51.44 H new ATOM 28 N CYS A 3 9.065 2.812 -0.200 1.00 21.35 N ATOM 29 CA CYS A 3 7.829 2.309 0.391 1.00 22.50 C ATOM 30 C CYS A 3 7.267 3.302 1.405 1.00 14.13 C ATOM 31 O CYS A 3 8.010 3.890 2.190 1.00 32.23 O ATOM 32 CB CYS A 3 8.073 0.956 1.065 1.00 13.44 C ATOM 33 SG CYS A 3 7.967 -0.471 -0.065 1.00 73.23 S ATOM 0 H CYS A 3 9.757 3.132 0.477 1.00 21.35 H new ATOM 0 HA CYS A 3 7.099 2.181 -0.409 1.00 22.50 H new ATOM 0 HB2 CYS A 3 9.060 0.966 1.528 1.00 13.44 H new ATOM 0 HB3 CYS A 3 7.346 0.825 1.866 1.00 13.44 H new ATOM 38 N VAL A 4 5.950 3.485 1.379 1.00 0.02 N ATOM 39 CA VAL A 4 5.287 4.408 2.294 1.00 61.45 C ATOM 40 C VAL A 4 4.448 3.657 3.323 1.00 3.31 C ATOM 41 O VAL A 4 4.273 2.443 3.230 1.00 21.13 O ATOM 42 CB VAL A 4 4.382 5.400 1.538 1.00 71.12 C ATOM 43 CG1 VAL A 4 5.198 6.231 0.561 1.00 14.14 C ATOM 44 CG2 VAL A 4 3.262 4.664 0.817 1.00 23.21 C ATOM 0 H VAL A 4 5.321 3.006 0.734 1.00 0.02 H new ATOM 0 HA VAL A 4 6.074 4.963 2.805 1.00 61.45 H new ATOM 0 HB VAL A 4 3.931 6.075 2.265 1.00 71.12 H new ATOM 0 HG11 VAL A 4 4.541 6.925 0.037 1.00 14.14 H new ATOM 0 HG12 VAL A 4 5.958 6.791 1.106 1.00 14.14 H new ATOM 0 HG13 VAL A 4 5.681 5.573 -0.161 1.00 14.14 H new ATOM 0 HG21 VAL A 4 2.635 5.383 0.290 1.00 23.21 H new ATOM 0 HG22 VAL A 4 3.690 3.962 0.101 1.00 23.21 H new ATOM 0 HG23 VAL A 4 2.658 4.119 1.543 1.00 23.21 H new ATOM 54 N SER A 5 3.930 4.392 4.303 1.00 72.45 N ATOM 55 CA SER A 5 3.107 3.799 5.351 1.00 20.24 C ATOM 56 C SER A 5 1.910 3.065 4.754 1.00 13.33 C ATOM 57 O SER A 5 1.778 1.850 4.904 1.00 2.10 O ATOM 58 CB SER A 5 2.626 4.879 6.322 1.00 75.21 C ATOM 59 OG SER A 5 3.607 5.887 6.492 1.00 64.14 O ATOM 0 H SER A 5 4.066 5.399 4.393 1.00 72.45 H new ATOM 0 HA SER A 5 3.718 3.078 5.894 1.00 20.24 H new ATOM 0 HB2 SER A 5 1.704 5.324 5.948 1.00 75.21 H new ATOM 0 HB3 SER A 5 2.393 4.428 7.286 1.00 75.21 H new ATOM 0 HG SER A 5 3.274 6.566 7.116 1.00 64.14 H new ATOM 65 N CYS A 6 1.039 3.810 4.079 1.00 2.12 N ATOM 66 CA CYS A 6 -0.147 3.226 3.464 1.00 21.32 C ATOM 67 C CYS A 6 -0.532 3.970 2.190 1.00 75.32 C ATOM 68 O CYS A 6 -0.631 5.197 2.182 1.00 4.15 O ATOM 69 CB CYS A 6 -1.326 3.267 4.435 1.00 31.22 C ATOM 70 SG CYS A 6 -1.073 2.357 5.991 1.00 11.31 S ATOM 0 H CYS A 6 1.133 4.817 3.945 1.00 2.12 H new ATOM 0 HA CYS A 6 0.091 2.192 3.214 1.00 21.32 H new ATOM 0 HB2 CYS A 6 -1.546 4.308 4.672 1.00 31.22 H new ATOM 0 HB3 CYS A 6 -2.205 2.862 3.933 1.00 31.22 H new ATOM 75 N VAL A 7 -0.778 3.219 1.123 1.00 42.14 N ATOM 76 CA VAL A 7 -1.188 3.807 -0.146 1.00 14.25 C ATOM 77 C VAL A 7 -2.602 3.357 -0.489 1.00 45.55 C ATOM 78 O VAL A 7 -2.873 2.163 -0.588 1.00 34.34 O ATOM 79 CB VAL A 7 -0.237 3.419 -1.296 1.00 63.13 C ATOM 80 CG1 VAL A 7 1.015 4.285 -1.274 1.00 53.53 C ATOM 81 CG2 VAL A 7 0.125 1.943 -1.219 1.00 33.24 C ATOM 0 H VAL A 7 -0.701 2.202 1.112 1.00 42.14 H new ATOM 0 HA VAL A 7 -1.153 4.890 -0.032 1.00 14.25 H new ATOM 0 HB VAL A 7 -0.753 3.593 -2.240 1.00 63.13 H new ATOM 0 HG11 VAL A 7 1.673 3.995 -2.093 1.00 53.53 H new ATOM 0 HG12 VAL A 7 0.735 5.332 -1.387 1.00 53.53 H new ATOM 0 HG13 VAL A 7 1.535 4.149 -0.326 1.00 53.53 H new ATOM 0 HG21 VAL A 7 0.797 1.690 -2.039 1.00 33.24 H new ATOM 0 HG22 VAL A 7 0.619 1.739 -0.269 1.00 33.24 H new ATOM 0 HG23 VAL A 7 -0.781 1.342 -1.293 1.00 33.24 H new ATOM 91 N ASN A 8 -3.506 4.316 -0.650 1.00 61.14 N ATOM 92 CA ASN A 8 -4.896 4.003 -0.956 1.00 71.33 C ATOM 93 C ASN A 8 -5.089 3.670 -2.431 1.00 65.11 C ATOM 94 O ASN A 8 -4.418 4.225 -3.301 1.00 54.42 O ATOM 95 CB ASN A 8 -5.801 5.171 -0.559 1.00 73.31 C ATOM 96 CG ASN A 8 -7.232 4.735 -0.310 1.00 52.04 C ATOM 97 OD1 ASN A 8 -7.884 4.171 -1.188 1.00 44.02 O ATOM 98 ND2 ASN A 8 -7.727 4.997 0.894 1.00 23.34 N ATOM 0 H ASN A 8 -3.303 5.313 -0.574 1.00 61.14 H new ATOM 0 HA ASN A 8 -5.170 3.121 -0.377 1.00 71.33 H new ATOM 0 HB2 ASN A 8 -5.406 5.643 0.341 1.00 73.31 H new ATOM 0 HB3 ASN A 8 -5.785 5.924 -1.347 1.00 73.31 H new ATOM 0 HD21 ASN A 8 -8.684 4.728 1.121 1.00 23.34 H new ATOM 0 HD22 ASN A 8 -7.150 5.467 1.592 1.00 23.34 H new ATOM 105 N PHE A 9 -6.018 2.758 -2.696 1.00 3.33 N ATOM 106 CA PHE A 9 -6.324 2.335 -4.056 1.00 13.50 C ATOM 107 C PHE A 9 -7.825 2.122 -4.220 1.00 4.54 C ATOM 108 O PHE A 9 -8.453 1.412 -3.429 1.00 62.55 O ATOM 109 CB PHE A 9 -5.577 1.043 -4.394 1.00 42.31 C ATOM 110 CG PHE A 9 -4.082 1.171 -4.312 1.00 74.21 C ATOM 111 CD1 PHE A 9 -3.430 2.237 -4.912 1.00 31.31 C ATOM 112 CD2 PHE A 9 -3.330 0.224 -3.636 1.00 1.24 C ATOM 113 CE1 PHE A 9 -2.055 2.353 -4.838 1.00 23.33 C ATOM 114 CE2 PHE A 9 -1.955 0.336 -3.559 1.00 11.00 C ATOM 115 CZ PHE A 9 -1.317 1.403 -4.161 1.00 5.41 C ATOM 0 H PHE A 9 -6.576 2.294 -1.979 1.00 3.33 H new ATOM 0 HA PHE A 9 -6.000 3.119 -4.740 1.00 13.50 H new ATOM 0 HB2 PHE A 9 -5.903 0.256 -3.714 1.00 42.31 H new ATOM 0 HB3 PHE A 9 -5.851 0.728 -5.401 1.00 42.31 H new ATOM 0 HD1 PHE A 9 -4.002 2.984 -5.442 1.00 31.31 H new ATOM 0 HD2 PHE A 9 -3.824 -0.612 -3.164 1.00 1.24 H new ATOM 0 HE1 PHE A 9 -1.558 3.187 -5.310 1.00 23.33 H new ATOM 0 HE2 PHE A 9 -1.380 -0.409 -3.029 1.00 11.00 H new ATOM 0 HZ PHE A 9 -0.242 1.494 -4.102 1.00 5.41 H new ATOM 125 N GLY A 10 -8.396 2.742 -5.247 1.00 72.32 N ATOM 126 CA GLY A 10 -9.820 2.611 -5.494 1.00 42.31 C ATOM 127 C GLY A 10 -10.663 3.136 -4.346 1.00 33.10 C ATOM 128 O GLY A 10 -11.850 2.826 -4.249 1.00 63.34 O ATOM 0 H GLY A 10 -7.898 3.333 -5.913 1.00 72.32 H new ATOM 0 HA2 GLY A 10 -10.078 3.150 -6.405 1.00 42.31 H new ATOM 0 HA3 GLY A 10 -10.060 1.562 -5.666 1.00 42.31 H new ATOM 132 N ASN A 11 -10.052 3.933 -3.473 1.00 65.41 N ATOM 133 CA ASN A 11 -10.756 4.499 -2.329 1.00 74.12 C ATOM 134 C ASN A 11 -11.380 3.400 -1.475 1.00 60.32 C ATOM 135 O ASN A 11 -12.549 3.478 -1.097 1.00 75.15 O ATOM 136 CB ASN A 11 -11.839 5.472 -2.801 1.00 72.12 C ATOM 137 CG ASN A 11 -11.308 6.880 -2.991 1.00 12.41 C ATOM 138 OD1 ASN A 11 -11.307 7.686 -2.060 1.00 32.10 O ATOM 139 ND2 ASN A 11 -10.854 7.183 -4.201 1.00 53.44 N ATOM 0 H ASN A 11 -9.070 4.201 -3.537 1.00 65.41 H new ATOM 0 HA ASN A 11 -10.032 5.040 -1.720 1.00 74.12 H new ATOM 0 HB2 ASN A 11 -12.259 5.115 -3.741 1.00 72.12 H new ATOM 0 HB3 ASN A 11 -12.651 5.488 -2.074 1.00 72.12 H new ATOM 0 HD21 ASN A 11 -10.485 8.115 -4.389 1.00 53.44 H new ATOM 0 HD22 ASN A 11 -10.874 6.484 -4.943 1.00 53.44 H new ATOM 146 N GLY A 12 -10.592 2.372 -1.174 1.00 2.22 N ATOM 147 CA GLY A 12 -11.089 1.272 -0.367 1.00 15.04 C ATOM 148 C GLY A 12 -9.992 0.323 0.078 1.00 74.45 C ATOM 149 O GLY A 12 -10.026 -0.189 1.197 1.00 52.31 O ATOM 0 H GLY A 12 -9.621 2.281 -1.473 1.00 2.22 H new ATOM 0 HA2 GLY A 12 -11.595 1.672 0.512 1.00 15.04 H new ATOM 0 HA3 GLY A 12 -11.833 0.717 -0.938 1.00 15.04 H new ATOM 153 N PHE A 13 -9.019 0.082 -0.796 1.00 24.22 N ATOM 154 CA PHE A 13 -7.916 -0.818 -0.476 1.00 40.22 C ATOM 155 C PHE A 13 -6.632 -0.041 -0.216 1.00 5.10 C ATOM 156 O PHE A 13 -6.465 1.078 -0.696 1.00 11.02 O ATOM 157 CB PHE A 13 -7.699 -1.817 -1.614 1.00 31.30 C ATOM 158 CG PHE A 13 -8.700 -2.938 -1.628 1.00 71.15 C ATOM 159 CD1 PHE A 13 -8.559 -4.020 -0.774 1.00 20.12 C ATOM 160 CD2 PHE A 13 -9.781 -2.909 -2.494 1.00 65.45 C ATOM 161 CE1 PHE A 13 -9.479 -5.052 -0.783 1.00 21.35 C ATOM 162 CE2 PHE A 13 -10.703 -3.938 -2.509 1.00 72.55 C ATOM 163 CZ PHE A 13 -10.551 -5.011 -1.652 1.00 21.24 C ATOM 0 H PHE A 13 -8.972 0.495 -1.727 1.00 24.22 H new ATOM 0 HA PHE A 13 -8.178 -1.361 0.432 1.00 40.22 H new ATOM 0 HB2 PHE A 13 -7.746 -1.287 -2.565 1.00 31.30 H new ATOM 0 HB3 PHE A 13 -6.697 -2.237 -1.532 1.00 31.30 H new ATOM 0 HD1 PHE A 13 -7.721 -4.058 -0.094 1.00 20.12 H new ATOM 0 HD2 PHE A 13 -9.905 -2.072 -3.165 1.00 65.45 H new ATOM 0 HE1 PHE A 13 -9.359 -5.889 -0.111 1.00 21.35 H new ATOM 0 HE2 PHE A 13 -11.541 -3.904 -3.189 1.00 72.55 H new ATOM 0 HZ PHE A 13 -11.270 -5.817 -1.662 1.00 21.24 H new ATOM 173 N CYS A 14 -5.725 -0.644 0.545 1.00 40.34 N ATOM 174 CA CYS A 14 -4.451 -0.009 0.863 1.00 20.11 C ATOM 175 C CYS A 14 -3.282 -0.878 0.417 1.00 54.12 C ATOM 176 O CYS A 14 -3.432 -2.082 0.202 1.00 33.25 O ATOM 177 CB CYS A 14 -4.341 0.267 2.364 1.00 21.53 C ATOM 178 SG CYS A 14 -5.093 1.839 2.886 1.00 13.22 S ATOM 0 H CYS A 14 -5.848 -1.571 0.953 1.00 40.34 H new ATOM 0 HA CYS A 14 -4.412 0.938 0.324 1.00 20.11 H new ATOM 0 HB2 CYS A 14 -4.816 -0.549 2.909 1.00 21.53 H new ATOM 0 HB3 CYS A 14 -3.288 0.269 2.646 1.00 21.53 H new ATOM 183 N GLY A 15 -2.117 -0.255 0.287 1.00 15.32 N ATOM 184 CA GLY A 15 -0.930 -0.974 -0.126 1.00 45.22 C ATOM 185 C GLY A 15 0.291 -0.564 0.671 1.00 55.22 C ATOM 186 O GLY A 15 0.386 0.571 1.134 1.00 3.54 O ATOM 0 H GLY A 15 -1.974 0.740 0.461 1.00 15.32 H new ATOM 0 HA2 GLY A 15 -1.096 -2.045 -0.009 1.00 45.22 H new ATOM 0 HA3 GLY A 15 -0.748 -0.794 -1.186 1.00 45.22 H new ATOM 190 N ASP A 16 1.226 -1.492 0.831 1.00 73.52 N ATOM 191 CA ASP A 16 2.449 -1.224 1.577 1.00 23.35 C ATOM 192 C ASP A 16 3.495 -0.552 0.690 1.00 25.44 C ATOM 193 O ASP A 16 4.528 -0.092 1.175 1.00 35.50 O ATOM 194 CB ASP A 16 3.015 -2.530 2.139 1.00 12.32 C ATOM 195 CG ASP A 16 3.558 -3.433 1.047 1.00 2.33 C ATOM 196 OD1 ASP A 16 3.242 -3.187 -0.139 1.00 11.54 O ATOM 197 OD2 ASP A 16 4.306 -4.377 1.371 1.00 53.25 O ATOM 0 H ASP A 16 1.161 -2.437 0.454 1.00 73.52 H new ATOM 0 HA ASP A 16 2.205 -0.549 2.397 1.00 23.35 H new ATOM 0 HB2 ASP A 16 3.809 -2.304 2.850 1.00 12.32 H new ATOM 0 HB3 ASP A 16 2.235 -3.056 2.689 1.00 12.32 H new ATOM 202 N ASN A 17 3.229 -0.516 -0.616 1.00 2.00 N ATOM 203 CA ASN A 17 4.155 0.079 -1.576 1.00 23.14 C ATOM 204 C ASN A 17 5.348 -0.846 -1.820 1.00 12.51 C ATOM 205 O ASN A 17 6.295 -0.478 -2.513 1.00 72.14 O ATOM 206 CB ASN A 17 4.642 1.445 -1.085 1.00 3.24 C ATOM 207 CG ASN A 17 5.257 2.272 -2.196 1.00 12.35 C ATOM 208 OD1 ASN A 17 5.535 1.766 -3.283 1.00 51.25 O ATOM 209 ND2 ASN A 17 5.472 3.555 -1.929 1.00 71.22 N ATOM 0 H ASN A 17 2.378 -0.893 -1.033 1.00 2.00 H new ATOM 0 HA ASN A 17 3.622 0.217 -2.516 1.00 23.14 H new ATOM 0 HB2 ASN A 17 3.805 1.991 -0.650 1.00 3.24 H new ATOM 0 HB3 ASN A 17 5.377 1.303 -0.292 1.00 3.24 H new ATOM 0 HD21 ASN A 17 5.883 4.162 -2.639 1.00 71.22 H new ATOM 0 HD22 ASN A 17 5.227 3.934 -1.014 1.00 71.22 H new ATOM 216 N CYS A 18 5.293 -2.050 -1.249 1.00 3.54 N ATOM 217 CA CYS A 18 6.364 -3.024 -1.409 1.00 23.12 C ATOM 218 C CYS A 18 5.846 -4.306 -2.063 1.00 60.41 C ATOM 219 O CYS A 18 6.624 -5.200 -2.394 1.00 54.04 O ATOM 220 CB CYS A 18 6.987 -3.353 -0.049 1.00 42.54 C ATOM 221 SG CYS A 18 7.138 -1.929 1.080 1.00 61.42 S ATOM 0 H CYS A 18 4.516 -2.371 -0.672 1.00 3.54 H new ATOM 0 HA CYS A 18 7.123 -2.587 -2.058 1.00 23.12 H new ATOM 0 HB2 CYS A 18 6.385 -4.122 0.435 1.00 42.54 H new ATOM 0 HB3 CYS A 18 7.977 -3.778 -0.211 1.00 42.54 H new ATOM 226 N GLY A 19 4.528 -4.389 -2.248 1.00 21.33 N ATOM 227 CA GLY A 19 3.937 -5.565 -2.863 1.00 14.13 C ATOM 228 C GLY A 19 2.805 -6.163 -2.044 1.00 55.34 C ATOM 229 O GLY A 19 2.404 -7.303 -2.275 1.00 4.11 O ATOM 0 H GLY A 19 3.862 -3.663 -1.983 1.00 21.33 H new ATOM 0 HA2 GLY A 19 3.561 -5.300 -3.851 1.00 14.13 H new ATOM 0 HA3 GLY A 19 4.710 -6.319 -3.007 1.00 14.13 H new ATOM 233 N ASN A 20 2.286 -5.398 -1.082 1.00 55.12 N ATOM 234 CA ASN A 20 1.195 -5.874 -0.237 1.00 62.31 C ATOM 235 C ASN A 20 -0.087 -5.085 -0.487 1.00 0.30 C ATOM 236 O ASN A 20 -0.049 -3.889 -0.769 1.00 13.12 O ATOM 237 CB ASN A 20 1.579 -5.770 1.240 1.00 22.11 C ATOM 238 CG ASN A 20 0.687 -6.611 2.131 1.00 0.42 C ATOM 239 OD1 ASN A 20 -0.010 -6.089 3.001 1.00 55.25 O ATOM 240 ND2 ASN A 20 0.704 -7.922 1.919 1.00 72.43 N ATOM 0 H ASN A 20 2.603 -4.452 -0.871 1.00 55.12 H new ATOM 0 HA ASN A 20 1.014 -6.918 -0.492 1.00 62.31 H new ATOM 0 HB2 ASN A 20 2.615 -6.086 1.366 1.00 22.11 H new ATOM 0 HB3 ASN A 20 1.523 -4.728 1.554 1.00 22.11 H new ATOM 0 HD21 ASN A 20 0.124 -8.538 2.488 1.00 72.43 H new ATOM 0 HD22 ASN A 20 1.297 -8.313 1.187 1.00 72.43 H new ATOM 247 N SER A 21 -1.220 -5.769 -0.370 1.00 0.21 N ATOM 248 CA SER A 21 -2.523 -5.142 -0.570 1.00 13.14 C ATOM 249 C SER A 21 -3.530 -5.681 0.440 1.00 24.11 C ATOM 250 O SER A 21 -3.551 -6.877 0.730 1.00 33.23 O ATOM 251 CB SER A 21 -3.016 -5.385 -1.995 1.00 55.33 C ATOM 252 OG SER A 21 -3.674 -6.635 -2.106 1.00 32.13 O ATOM 0 H SER A 21 -1.263 -6.761 -0.137 1.00 0.21 H new ATOM 0 HA SER A 21 -2.420 -4.068 -0.418 1.00 13.14 H new ATOM 0 HB2 SER A 21 -3.697 -4.586 -2.288 1.00 55.33 H new ATOM 0 HB3 SER A 21 -2.172 -5.353 -2.684 1.00 55.33 H new ATOM 0 HG SER A 21 -3.980 -6.763 -3.028 1.00 32.13 H new ATOM 258 N TRP A 22 -4.352 -4.792 0.989 1.00 0.01 N ATOM 259 CA TRP A 22 -5.342 -5.190 1.984 1.00 40.53 C ATOM 260 C TRP A 22 -6.450 -4.148 2.113 1.00 14.30 C ATOM 261 O TRP A 22 -6.218 -2.956 1.925 1.00 21.43 O ATOM 262 CB TRP A 22 -4.656 -5.378 3.335 1.00 34.45 C ATOM 263 CG TRP A 22 -4.039 -4.116 3.844 1.00 13.12 C ATOM 264 CD1 TRP A 22 -4.579 -3.255 4.750 1.00 45.54 C ATOM 265 CD2 TRP A 22 -2.775 -3.559 3.461 1.00 0.11 C ATOM 266 NE1 TRP A 22 -3.729 -2.196 4.961 1.00 73.52 N ATOM 267 CE2 TRP A 22 -2.614 -2.360 4.180 1.00 20.33 C ATOM 268 CE3 TRP A 22 -1.764 -3.959 2.581 1.00 5.03 C ATOM 269 CZ2 TRP A 22 -1.484 -1.556 4.045 1.00 33.12 C ATOM 270 CZ3 TRP A 22 -0.645 -3.163 2.448 1.00 75.53 C ATOM 271 CH2 TRP A 22 -0.512 -1.972 3.175 1.00 63.51 C ATOM 0 H TRP A 22 -4.353 -3.797 0.764 1.00 0.01 H new ATOM 0 HA TRP A 22 -5.795 -6.127 1.660 1.00 40.53 H new ATOM 0 HB2 TRP A 22 -5.384 -5.741 4.061 1.00 34.45 H new ATOM 0 HB3 TRP A 22 -3.886 -6.144 3.244 1.00 34.45 H new ATOM 0 HD1 TRP A 22 -5.536 -3.385 5.233 1.00 45.54 H new ATOM 0 HE1 TRP A 22 -3.900 -1.415 5.595 1.00 73.52 H new ATOM 0 HE3 TRP A 22 -1.858 -4.875 2.016 1.00 5.03 H new ATOM 0 HZ2 TRP A 22 -1.379 -0.639 4.606 1.00 33.12 H new ATOM 0 HZ3 TRP A 22 0.142 -3.463 1.772 1.00 75.53 H new ATOM 0 HH2 TRP A 22 0.375 -1.370 3.046 1.00 63.51 H new ATOM 282 N ALA A 23 -7.653 -4.606 2.451 1.00 32.43 N ATOM 283 CA ALA A 23 -8.789 -3.708 2.622 1.00 11.10 C ATOM 284 C ALA A 23 -8.536 -2.753 3.781 1.00 21.42 C ATOM 285 O ALA A 23 -8.142 -3.174 4.867 1.00 44.14 O ATOM 286 CB ALA A 23 -10.064 -4.504 2.855 1.00 64.54 C ATOM 0 H ALA A 23 -7.865 -5.591 2.611 1.00 32.43 H new ATOM 0 HA ALA A 23 -8.911 -3.122 1.711 1.00 11.10 H new ATOM 0 HB1 ALA A 23 -10.903 -3.819 2.981 1.00 64.54 H new ATOM 0 HB2 ALA A 23 -10.250 -5.152 1.999 1.00 64.54 H new ATOM 0 HB3 ALA A 23 -9.954 -5.112 3.753 1.00 64.54 H new ATOM 292 N CYS A 24 -8.746 -1.462 3.545 1.00 1.32 N ATOM 293 CA CYS A 24 -8.517 -0.459 4.578 1.00 40.44 C ATOM 294 C CYS A 24 -9.590 0.624 4.568 1.00 64.41 C ATOM 295 O CYS A 24 -10.340 0.768 3.603 1.00 22.24 O ATOM 296 CB CYS A 24 -7.141 0.182 4.388 1.00 32.31 C ATOM 297 SG CYS A 24 -7.066 1.396 3.029 1.00 2.32 S ATOM 0 H CYS A 24 -9.072 -1.088 2.654 1.00 1.32 H new ATOM 0 HA CYS A 24 -8.561 -0.966 5.542 1.00 40.44 H new ATOM 0 HB2 CYS A 24 -6.850 0.673 5.316 1.00 32.31 H new ATOM 0 HB3 CYS A 24 -6.409 -0.603 4.200 1.00 32.31 H new ATOM 302 N SER A 25 -9.633 1.397 5.648 1.00 15.43 N ATOM 303 CA SER A 25 -10.585 2.491 5.776 1.00 3.14 C ATOM 304 C SER A 25 -9.849 3.826 5.897 1.00 65.15 C ATOM 305 O SER A 25 -10.430 4.831 6.305 1.00 12.22 O ATOM 306 CB SER A 25 -11.485 2.276 6.994 1.00 52.22 C ATOM 307 OG SER A 25 -11.814 0.906 7.150 1.00 25.11 O ATOM 0 H SER A 25 -9.015 1.284 6.451 1.00 15.43 H new ATOM 0 HA SER A 25 -11.207 2.513 4.881 1.00 3.14 H new ATOM 0 HB2 SER A 25 -10.981 2.637 7.891 1.00 52.22 H new ATOM 0 HB3 SER A 25 -12.397 2.862 6.884 1.00 52.22 H new ATOM 0 HG SER A 25 -12.388 0.795 7.936 1.00 25.11 H new ATOM 313 N GLY A 26 -8.563 3.824 5.542 1.00 21.40 N ATOM 314 CA GLY A 26 -7.765 5.034 5.618 1.00 40.34 C ATOM 315 C GLY A 26 -6.817 5.033 6.804 1.00 13.03 C ATOM 316 O GLY A 26 -7.217 5.345 7.925 1.00 13.22 O ATOM 0 H GLY A 26 -8.062 3.003 5.203 1.00 21.40 H new ATOM 0 HA2 GLY A 26 -7.191 5.145 4.698 1.00 40.34 H new ATOM 0 HA3 GLY A 26 -8.426 5.898 5.687 1.00 40.34 H new ATOM 320 N CYS A 27 -5.555 4.683 6.557 1.00 1.04 N ATOM 321 CA CYS A 27 -4.550 4.646 7.617 1.00 35.20 C ATOM 322 C CYS A 27 -4.464 5.990 8.333 1.00 72.23 C ATOM 323 O CYS A 27 -4.178 7.002 7.658 1.00 41.35 O ATOM 324 CB CYS A 27 -3.178 4.273 7.050 1.00 20.12 C ATOM 325 SG CYS A 27 -2.885 2.479 6.903 1.00 33.34 S ATOM 326 OXT CYS A 27 -4.683 6.021 9.562 1.00 32.10 O ATOM 0 H CYS A 27 -5.206 4.422 5.635 1.00 1.04 H new ATOM 0 HA CYS A 27 -4.854 3.885 8.336 1.00 35.20 H new ATOM 0 HB2 CYS A 27 -3.069 4.728 6.066 1.00 20.12 H new ATOM 0 HB3 CYS A 27 -2.406 4.704 7.687 1.00 20.12 H new