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 -36:sc= 0.0472 USER MOD Single : A 5 SER OG : rot 180:sc= -0.173 USER MOD Single : A 8 ASN : amide:sc= -0.586 K(o=-0.59,f=-5.9!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0.0077) USER MOD Single : A 17 ASN : amide:sc= -4.88! C(o=-4.9!,f=-8.9!) USER MOD Single : A 20 ASN : amide:sc= -0.657 K(o=-0.66,f=-8.4!) 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 10.723 2.834 -3.311 1.00 4.30 N ATOM 16 CA THR A 2 10.394 3.386 -2.002 1.00 20.40 C ATOM 17 C THR A 2 9.094 2.789 -1.471 1.00 3.10 C ATOM 18 O THR A 2 8.255 2.323 -2.240 1.00 53.03 O ATOM 19 CB THR A 2 10.274 4.908 -2.083 1.00 65.34 C ATOM 20 OG1 THR A 2 9.236 5.298 -2.993 1.00 51.03 O ATOM 21 CG2 THR A 2 11.571 5.530 -2.553 1.00 14.03 C ATOM 0 HA THR A 2 11.199 3.128 -1.314 1.00 20.40 H new ATOM 0 HB THR A 2 10.035 5.260 -1.079 1.00 65.34 H new ATOM 0 HG1 THR A 2 9.214 4.677 -3.750 1.00 51.03 H new ATOM 0 HG21 THR A 2 11.458 6.613 -2.602 1.00 14.03 H new ATOM 0 HG22 THR A 2 12.369 5.279 -1.854 1.00 14.03 H new ATOM 0 HG23 THR A 2 11.821 5.146 -3.542 1.00 14.03 H new ATOM 28 N CYS A 3 8.937 2.808 -0.151 1.00 5.20 N ATOM 29 CA CYS A 3 7.740 2.268 0.482 1.00 64.25 C ATOM 30 C CYS A 3 7.184 3.242 1.518 1.00 72.14 C ATOM 31 O CYS A 3 7.904 3.699 2.404 1.00 65.13 O ATOM 32 CB CYS A 3 8.048 0.923 1.143 1.00 44.04 C ATOM 33 SG CYS A 3 7.941 -0.504 0.014 1.00 14.32 S ATOM 0 H CYS A 3 9.623 3.191 0.500 1.00 5.20 H new ATOM 0 HA CYS A 3 6.987 2.120 -0.292 1.00 64.25 H new ATOM 0 HB2 CYS A 3 9.051 0.961 1.569 1.00 44.04 H new ATOM 0 HB3 CYS A 3 7.356 0.770 1.971 1.00 44.04 H new ATOM 38 N VAL A 4 5.897 3.555 1.396 1.00 54.41 N ATOM 39 CA VAL A 4 5.243 4.476 2.319 1.00 42.11 C ATOM 40 C VAL A 4 4.397 3.722 3.340 1.00 2.21 C ATOM 41 O VAL A 4 4.211 2.510 3.235 1.00 43.33 O ATOM 42 CB VAL A 4 4.348 5.485 1.573 1.00 45.24 C ATOM 43 CG1 VAL A 4 5.176 6.329 0.618 1.00 4.14 C ATOM 44 CG2 VAL A 4 3.232 4.767 0.831 1.00 2.03 C ATOM 0 H VAL A 4 5.287 3.184 0.667 1.00 54.41 H new ATOM 0 HA VAL A 4 6.035 5.019 2.835 1.00 42.11 H new ATOM 0 HB VAL A 4 3.893 6.149 2.308 1.00 45.24 H new ATOM 0 HG11 VAL A 4 4.527 7.035 0.100 1.00 4.14 H new ATOM 0 HG12 VAL A 4 5.933 6.876 1.179 1.00 4.14 H new ATOM 0 HG13 VAL A 4 5.662 5.682 -0.112 1.00 4.14 H new ATOM 0 HG21 VAL A 4 2.612 5.497 0.311 1.00 2.03 H new ATOM 0 HG22 VAL A 4 3.663 4.076 0.107 1.00 2.03 H new ATOM 0 HG23 VAL A 4 2.620 4.212 1.542 1.00 2.03 H new ATOM 54 N SER A 5 3.884 4.450 4.328 1.00 40.32 N ATOM 55 CA SER A 5 3.055 3.854 5.369 1.00 22.13 C ATOM 56 C SER A 5 1.868 3.109 4.766 1.00 22.55 C ATOM 57 O SER A 5 1.743 1.895 4.920 1.00 32.11 O ATOM 58 CB SER A 5 2.558 4.933 6.333 1.00 4.01 C ATOM 59 OG SER A 5 1.754 5.887 5.661 1.00 45.04 O ATOM 0 H SER A 5 4.029 5.455 4.429 1.00 40.32 H new ATOM 0 HA SER A 5 3.667 3.138 5.917 1.00 22.13 H new ATOM 0 HB2 SER A 5 1.984 4.471 7.136 1.00 4.01 H new ATOM 0 HB3 SER A 5 3.410 5.432 6.796 1.00 4.01 H new ATOM 0 HG SER A 5 1.448 6.564 6.299 1.00 45.04 H new ATOM 65 N CYS A 6 0.997 3.844 4.081 1.00 53.34 N ATOM 66 CA CYS A 6 -0.180 3.249 3.460 1.00 52.01 C ATOM 67 C CYS A 6 -0.578 4.001 2.194 1.00 5.42 C ATOM 68 O CYS A 6 -0.729 5.222 2.207 1.00 60.13 O ATOM 69 CB CYS A 6 -1.360 3.263 4.432 1.00 55.14 C ATOM 70 SG CYS A 6 -1.113 2.291 5.951 1.00 24.42 S ATOM 0 H CYS A 6 1.084 4.851 3.942 1.00 53.34 H new ATOM 0 HA CYS A 6 0.074 2.222 3.198 1.00 52.01 H new ATOM 0 HB2 CYS A 6 -1.571 4.296 4.709 1.00 55.14 H new ATOM 0 HB3 CYS A 6 -2.242 2.885 3.915 1.00 55.14 H new ATOM 75 N VAL A 7 -0.779 3.261 1.109 1.00 72.11 N ATOM 76 CA VAL A 7 -1.196 3.859 -0.153 1.00 23.54 C ATOM 77 C VAL A 7 -2.606 3.399 -0.497 1.00 42.42 C ATOM 78 O VAL A 7 -2.868 2.203 -0.607 1.00 2.50 O ATOM 79 CB VAL A 7 -0.243 3.490 -1.309 1.00 13.00 C ATOM 80 CG1 VAL A 7 1.010 4.352 -1.267 1.00 40.02 C ATOM 81 CG2 VAL A 7 0.113 2.013 -1.260 1.00 24.20 C ATOM 0 H VAL A 7 -0.660 2.248 1.078 1.00 72.11 H new ATOM 0 HA VAL A 7 -1.171 4.942 -0.029 1.00 23.54 H new ATOM 0 HB VAL A 7 -0.756 3.683 -2.251 1.00 13.00 H new ATOM 0 HG11 VAL A 7 1.669 4.076 -2.090 1.00 40.02 H new ATOM 0 HG12 VAL A 7 0.733 5.402 -1.360 1.00 40.02 H new ATOM 0 HG13 VAL A 7 1.527 4.196 -0.320 1.00 40.02 H new ATOM 0 HG21 VAL A 7 0.786 1.773 -2.084 1.00 24.20 H new ATOM 0 HG22 VAL A 7 0.604 1.788 -0.313 1.00 24.20 H new ATOM 0 HG23 VAL A 7 -0.795 1.417 -1.348 1.00 24.20 H new ATOM 91 N ASN A 8 -3.519 4.351 -0.647 1.00 41.33 N ATOM 92 CA ASN A 8 -4.907 4.027 -0.953 1.00 20.42 C ATOM 93 C ASN A 8 -5.094 3.683 -2.426 1.00 11.03 C ATOM 94 O ASN A 8 -4.426 4.238 -3.299 1.00 20.11 O ATOM 95 CB ASN A 8 -5.821 5.191 -0.565 1.00 20.14 C ATOM 96 CG ASN A 8 -7.245 4.746 -0.305 1.00 33.23 C ATOM 97 OD1 ASN A 8 -7.897 4.168 -1.175 1.00 44.23 O ATOM 98 ND2 ASN A 8 -7.737 5.014 0.899 1.00 51.41 N ATOM 0 H ASN A 8 -3.325 5.349 -0.562 1.00 41.33 H new ATOM 0 HA ASN A 8 -5.177 3.147 -0.369 1.00 20.42 H new ATOM 0 HB2 ASN A 8 -5.427 5.677 0.327 1.00 20.14 H new ATOM 0 HB3 ASN A 8 -5.816 5.935 -1.362 1.00 20.14 H new ATOM 0 HD21 ASN A 8 -8.691 4.739 1.133 1.00 51.41 H new ATOM 0 HD22 ASN A 8 -7.161 5.495 1.590 1.00 51.41 H new ATOM 105 N PHE A 9 -6.015 2.762 -2.687 1.00 53.21 N ATOM 106 CA PHE A 9 -6.316 2.327 -4.044 1.00 72.24 C ATOM 107 C PHE A 9 -7.817 2.111 -4.209 1.00 61.12 C ATOM 108 O PHE A 9 -8.446 1.411 -3.413 1.00 61.35 O ATOM 109 CB PHE A 9 -5.566 1.033 -4.369 1.00 31.11 C ATOM 110 CG PHE A 9 -4.072 1.172 -4.313 1.00 25.24 C ATOM 111 CD1 PHE A 9 -3.439 2.249 -4.913 1.00 33.43 C ATOM 112 CD2 PHE A 9 -3.300 0.223 -3.660 1.00 42.13 C ATOM 113 CE1 PHE A 9 -2.064 2.377 -4.864 1.00 15.44 C ATOM 114 CE2 PHE A 9 -1.924 0.346 -3.608 1.00 32.42 C ATOM 115 CZ PHE A 9 -1.306 1.425 -4.210 1.00 61.21 C ATOM 0 H PHE A 9 -6.571 2.299 -1.968 1.00 53.21 H new ATOM 0 HA PHE A 9 -5.991 3.105 -4.735 1.00 72.24 H new ATOM 0 HB2 PHE A 9 -5.877 0.258 -3.669 1.00 31.11 H new ATOM 0 HB3 PHE A 9 -5.854 0.697 -5.365 1.00 31.11 H new ATOM 0 HD1 PHE A 9 -4.027 2.997 -5.425 1.00 33.43 H new ATOM 0 HD2 PHE A 9 -3.779 -0.621 -3.187 1.00 42.13 H new ATOM 0 HE1 PHE A 9 -1.582 3.220 -5.336 1.00 15.44 H new ATOM 0 HE2 PHE A 9 -1.333 -0.400 -3.098 1.00 32.42 H new ATOM 0 HZ PHE A 9 -0.231 1.524 -4.169 1.00 61.21 H new ATOM 125 N GLY A 10 -8.386 2.721 -5.244 1.00 4.02 N ATOM 126 CA GLY A 10 -9.808 2.589 -5.492 1.00 21.30 C ATOM 127 C GLY A 10 -10.653 3.130 -4.352 1.00 32.53 C ATOM 128 O GLY A 10 -11.842 2.824 -4.255 1.00 12.12 O ATOM 0 H GLY A 10 -7.886 3.304 -5.915 1.00 4.02 H new ATOM 0 HA2 GLY A 10 -10.063 3.117 -6.411 1.00 21.30 H new ATOM 0 HA3 GLY A 10 -10.049 1.538 -5.651 1.00 21.30 H new ATOM 132 N ASN A 11 -10.040 3.933 -3.487 1.00 11.50 N ATOM 133 CA ASN A 11 -10.746 4.515 -2.350 1.00 21.31 C ATOM 134 C ASN A 11 -11.362 3.424 -1.478 1.00 14.45 C ATOM 135 O ASN A 11 -12.538 3.493 -1.118 1.00 22.22 O ATOM 136 CB ASN A 11 -11.834 5.474 -2.837 1.00 34.44 C ATOM 137 CG ASN A 11 -12.011 6.662 -1.912 1.00 51.24 C ATOM 138 OD1 ASN A 11 -12.722 6.584 -0.910 1.00 74.14 O ATOM 139 ND2 ASN A 11 -11.364 7.773 -2.245 1.00 43.01 N ATOM 0 H ASN A 11 -9.056 4.195 -3.552 1.00 11.50 H new ATOM 0 HA ASN A 11 -10.026 5.071 -1.749 1.00 21.31 H new ATOM 0 HB2 ASN A 11 -11.581 5.829 -3.836 1.00 34.44 H new ATOM 0 HB3 ASN A 11 -12.779 4.936 -2.919 1.00 34.44 H new ATOM 0 HD21 ASN A 11 -11.446 8.605 -1.661 1.00 43.01 H new ATOM 0 HD22 ASN A 11 -10.785 7.794 -3.085 1.00 43.01 H new ATOM 146 N GLY A 12 -10.561 2.418 -1.143 1.00 42.02 N ATOM 147 CA GLY A 12 -11.052 1.329 -0.317 1.00 15.42 C ATOM 148 C GLY A 12 -9.955 0.383 0.131 1.00 40.22 C ATOM 149 O GLY A 12 -9.989 -0.128 1.251 1.00 42.32 O ATOM 0 H GLY A 12 -9.585 2.337 -1.427 1.00 42.02 H new ATOM 0 HA2 GLY A 12 -11.549 1.742 0.561 1.00 15.42 H new ATOM 0 HA3 GLY A 12 -11.803 0.768 -0.874 1.00 15.42 H new ATOM 153 N PHE A 13 -8.981 0.141 -0.742 1.00 12.44 N ATOM 154 CA PHE A 13 -7.879 -0.760 -0.418 1.00 14.14 C ATOM 155 C PHE A 13 -6.593 0.015 -0.156 1.00 51.35 C ATOM 156 O PHE A 13 -6.421 1.132 -0.637 1.00 24.13 O ATOM 157 CB PHE A 13 -7.660 -1.762 -1.551 1.00 5.50 C ATOM 158 CG PHE A 13 -8.622 -2.916 -1.528 1.00 11.45 C ATOM 159 CD1 PHE A 13 -9.982 -2.704 -1.687 1.00 73.14 C ATOM 160 CD2 PHE A 13 -8.166 -4.212 -1.346 1.00 53.44 C ATOM 161 CE1 PHE A 13 -10.869 -3.763 -1.666 1.00 13.01 C ATOM 162 CE2 PHE A 13 -9.048 -5.275 -1.323 1.00 40.44 C ATOM 163 CZ PHE A 13 -10.402 -5.050 -1.483 1.00 24.23 C ATOM 0 H PHE A 13 -8.932 0.553 -1.674 1.00 12.44 H new ATOM 0 HA PHE A 13 -8.146 -1.300 0.491 1.00 14.14 H new ATOM 0 HB2 PHE A 13 -7.750 -1.244 -2.506 1.00 5.50 H new ATOM 0 HB3 PHE A 13 -6.642 -2.147 -1.492 1.00 5.50 H new ATOM 0 HD1 PHE A 13 -10.353 -1.700 -1.829 1.00 73.14 H new ATOM 0 HD2 PHE A 13 -7.109 -4.393 -1.221 1.00 53.44 H new ATOM 0 HE1 PHE A 13 -11.927 -3.585 -1.793 1.00 13.01 H new ATOM 0 HE2 PHE A 13 -8.680 -6.280 -1.180 1.00 40.44 H new ATOM 0 HZ PHE A 13 -11.094 -5.879 -1.465 1.00 24.23 H new ATOM 173 N CYS A 14 -5.690 -0.590 0.608 1.00 44.51 N ATOM 174 CA CYS A 14 -4.414 0.037 0.930 1.00 3.54 C ATOM 175 C CYS A 14 -3.254 -0.822 0.448 1.00 13.20 C ATOM 176 O CYS A 14 -3.404 -2.025 0.228 1.00 40.31 O ATOM 177 CB CYS A 14 -4.288 0.271 2.436 1.00 22.22 C ATOM 178 SG CYS A 14 -5.038 1.826 3.012 1.00 61.32 S ATOM 0 H CYS A 14 -5.819 -1.516 1.016 1.00 44.51 H new ATOM 0 HA CYS A 14 -4.379 0.999 0.419 1.00 3.54 H new ATOM 0 HB2 CYS A 14 -4.755 -0.562 2.962 1.00 22.22 H new ATOM 0 HB3 CYS A 14 -3.232 0.268 2.706 1.00 22.22 H new ATOM 183 N GLY A 15 -2.094 -0.194 0.292 1.00 15.53 N ATOM 184 CA GLY A 15 -0.918 -0.906 -0.157 1.00 63.22 C ATOM 185 C GLY A 15 0.323 -0.510 0.615 1.00 20.10 C ATOM 186 O GLY A 15 0.444 0.627 1.072 1.00 61.52 O ATOM 0 H GLY A 15 -1.950 0.800 0.470 1.00 15.53 H new ATOM 0 HA2 GLY A 15 -1.083 -1.978 -0.051 1.00 63.22 H new ATOM 0 HA3 GLY A 15 -0.761 -0.711 -1.218 1.00 63.22 H new ATOM 190 N ASP A 16 1.247 -1.449 0.762 1.00 5.43 N ATOM 191 CA ASP A 16 2.489 -1.199 1.482 1.00 32.41 C ATOM 192 C ASP A 16 3.546 -0.592 0.562 1.00 5.03 C ATOM 193 O ASP A 16 4.624 -0.205 1.011 1.00 13.41 O ATOM 194 CB ASP A 16 3.018 -2.507 2.074 1.00 14.11 C ATOM 195 CG ASP A 16 3.529 -3.452 1.001 1.00 21.54 C ATOM 196 OD1 ASP A 16 3.212 -3.223 -0.189 1.00 31.14 O ATOM 197 OD2 ASP A 16 4.253 -4.408 1.342 1.00 32.32 O ATOM 0 H ASP A 16 1.160 -2.395 0.391 1.00 5.43 H new ATOM 0 HA ASP A 16 2.280 -0.489 2.283 1.00 32.41 H new ATOM 0 HB2 ASP A 16 3.822 -2.288 2.777 1.00 14.11 H new ATOM 0 HB3 ASP A 16 2.225 -2.996 2.640 1.00 14.11 H new ATOM 202 N ASN A 17 3.238 -0.536 -0.734 1.00 11.15 N ATOM 203 CA ASN A 17 4.168 -0.003 -1.723 1.00 5.03 C ATOM 204 C ASN A 17 5.377 -0.927 -1.879 1.00 2.01 C ATOM 205 O ASN A 17 6.366 -0.565 -2.517 1.00 11.55 O ATOM 206 CB ASN A 17 4.625 1.408 -1.337 1.00 54.43 C ATOM 207 CG ASN A 17 3.842 2.485 -2.060 1.00 43.12 C ATOM 208 OD1 ASN A 17 2.746 2.240 -2.564 1.00 53.41 O ATOM 209 ND2 ASN A 17 4.404 3.688 -2.116 1.00 3.51 N ATOM 0 H ASN A 17 2.350 -0.854 -1.121 1.00 11.15 H new ATOM 0 HA ASN A 17 3.647 0.053 -2.679 1.00 5.03 H new ATOM 0 HB2 ASN A 17 4.514 1.542 -0.261 1.00 54.43 H new ATOM 0 HB3 ASN A 17 5.685 1.519 -1.564 1.00 54.43 H new ATOM 0 HD21 ASN A 17 3.925 4.453 -2.591 1.00 3.51 H new ATOM 0 HD22 ASN A 17 5.314 3.846 -1.684 1.00 3.51 H new ATOM 216 N CYS A 18 5.289 -2.123 -1.297 1.00 32.11 N ATOM 217 CA CYS A 18 6.367 -3.097 -1.375 1.00 4.12 C ATOM 218 C CYS A 18 5.874 -4.404 -2.000 1.00 15.23 C ATOM 219 O CYS A 18 6.659 -5.323 -2.235 1.00 20.44 O ATOM 220 CB CYS A 18 6.930 -3.375 0.021 1.00 44.02 C ATOM 221 SG CYS A 18 6.995 -1.920 1.119 1.00 74.44 S ATOM 0 H CYS A 18 4.477 -2.437 -0.765 1.00 32.11 H new ATOM 0 HA CYS A 18 7.154 -2.683 -2.005 1.00 4.12 H new ATOM 0 HB2 CYS A 18 6.323 -4.145 0.496 1.00 44.02 H new ATOM 0 HB3 CYS A 18 7.936 -3.781 -0.082 1.00 44.02 H new ATOM 226 N GLY A 19 4.569 -4.481 -2.264 1.00 45.03 N ATOM 227 CA GLY A 19 3.999 -5.678 -2.855 1.00 14.31 C ATOM 228 C GLY A 19 2.862 -6.259 -2.031 1.00 74.23 C ATOM 229 O GLY A 19 2.484 -7.416 -2.219 1.00 73.53 O ATOM 0 H GLY A 19 3.899 -3.735 -2.078 1.00 45.03 H new ATOM 0 HA2 GLY A 19 3.634 -5.445 -3.855 1.00 14.31 H new ATOM 0 HA3 GLY A 19 4.781 -6.429 -2.968 1.00 14.31 H new ATOM 233 N ASN A 20 2.312 -5.463 -1.114 1.00 63.54 N ATOM 234 CA ASN A 20 1.215 -5.920 -0.265 1.00 1.41 C ATOM 235 C ASN A 20 -0.056 -5.114 -0.518 1.00 1.10 C ATOM 236 O ASN A 20 -0.002 -3.916 -0.797 1.00 20.20 O ATOM 237 CB ASN A 20 1.603 -5.814 1.210 1.00 25.35 C ATOM 238 CG ASN A 20 0.747 -6.696 2.097 1.00 45.04 C ATOM 239 OD1 ASN A 20 -0.342 -7.117 1.708 1.00 0.13 O ATOM 240 ND2 ASN A 20 1.238 -6.981 3.297 1.00 5.02 N ATOM 0 H ASN A 20 2.608 -4.502 -0.941 1.00 63.54 H new ATOM 0 HA ASN A 20 1.018 -6.963 -0.514 1.00 1.41 H new ATOM 0 HB2 ASN A 20 2.650 -6.092 1.328 1.00 25.35 H new ATOM 0 HB3 ASN A 20 1.509 -4.777 1.534 1.00 25.35 H new ATOM 0 HD21 ASN A 20 0.708 -7.571 3.938 1.00 5.02 H new ATOM 0 HD22 ASN A 20 2.146 -6.610 3.578 1.00 5.02 H new ATOM 247 N SER A 21 -1.198 -5.784 -0.403 1.00 21.13 N ATOM 248 CA SER A 21 -2.492 -5.143 -0.603 1.00 61.24 C ATOM 249 C SER A 21 -3.504 -5.675 0.408 1.00 23.30 C ATOM 250 O SER A 21 -3.550 -6.875 0.675 1.00 11.11 O ATOM 251 CB SER A 21 -2.989 -5.379 -2.028 1.00 53.54 C ATOM 252 OG SER A 21 -3.656 -6.624 -2.140 1.00 54.34 O ATOM 0 H SER A 21 -1.253 -6.776 -0.171 1.00 21.13 H new ATOM 0 HA SER A 21 -2.377 -4.070 -0.451 1.00 61.24 H new ATOM 0 HB2 SER A 21 -3.665 -4.574 -2.318 1.00 53.54 H new ATOM 0 HB3 SER A 21 -2.146 -5.352 -2.719 1.00 53.54 H new ATOM 0 HG SER A 21 -3.965 -6.748 -3.062 1.00 54.34 H new ATOM 258 N TRP A 22 -4.297 -4.777 0.982 1.00 14.04 N ATOM 259 CA TRP A 22 -5.287 -5.171 1.980 1.00 40.32 C ATOM 260 C TRP A 22 -6.401 -4.136 2.101 1.00 61.51 C ATOM 261 O TRP A 22 -6.175 -2.943 1.909 1.00 40.42 O ATOM 262 CB TRP A 22 -4.601 -5.347 3.332 1.00 53.23 C ATOM 263 CG TRP A 22 -3.979 -4.079 3.825 1.00 60.22 C ATOM 264 CD1 TRP A 22 -4.514 -3.211 4.727 1.00 63.21 C ATOM 265 CD2 TRP A 22 -2.719 -3.528 3.429 1.00 20.12 C ATOM 266 NE1 TRP A 22 -3.663 -2.150 4.923 1.00 22.12 N ATOM 267 CE2 TRP A 22 -2.553 -2.321 4.136 1.00 11.14 C ATOM 268 CE3 TRP A 22 -1.713 -3.935 2.546 1.00 12.32 C ATOM 269 CZ2 TRP A 22 -1.424 -1.519 3.987 1.00 54.31 C ATOM 270 CZ3 TRP A 22 -0.595 -3.140 2.399 1.00 20.23 C ATOM 271 CH2 TRP A 22 -0.457 -1.943 3.115 1.00 14.44 C ATOM 0 H TRP A 22 -4.275 -3.778 0.776 1.00 14.04 H new ATOM 0 HA TRP A 22 -5.736 -6.112 1.662 1.00 40.32 H new ATOM 0 HB2 TRP A 22 -5.329 -5.699 4.063 1.00 53.23 H new ATOM 0 HB3 TRP A 22 -3.834 -6.117 3.250 1.00 53.23 H new ATOM 0 HD1 TRP A 22 -5.468 -3.338 5.217 1.00 63.21 H new ATOM 0 HE1 TRP A 22 -3.830 -1.364 5.551 1.00 22.12 H new ATOM 0 HE3 TRP A 22 -1.810 -4.855 1.989 1.00 12.32 H new ATOM 0 HZ2 TRP A 22 -1.315 -0.597 4.539 1.00 54.31 H new ATOM 0 HZ3 TRP A 22 0.188 -3.445 1.720 1.00 20.23 H new ATOM 0 HH2 TRP A 22 0.430 -1.343 2.976 1.00 14.44 H new ATOM 282 N ALA A 23 -7.601 -4.600 2.437 1.00 23.45 N ATOM 283 CA ALA A 23 -8.744 -3.709 2.601 1.00 21.52 C ATOM 284 C ALA A 23 -8.515 -2.765 3.776 1.00 62.35 C ATOM 285 O ALA A 23 -8.148 -3.201 4.867 1.00 11.14 O ATOM 286 CB ALA A 23 -10.019 -4.513 2.804 1.00 3.10 C ATOM 0 H ALA A 23 -7.807 -5.586 2.601 1.00 23.45 H new ATOM 0 HA ALA A 23 -8.853 -3.113 1.695 1.00 21.52 H new ATOM 0 HB1 ALA A 23 -10.862 -3.833 2.925 1.00 3.10 H new ATOM 0 HB2 ALA A 23 -10.189 -5.151 1.937 1.00 3.10 H new ATOM 0 HB3 ALA A 23 -9.921 -5.132 3.696 1.00 3.10 H new ATOM 292 N CYS A 24 -8.715 -1.472 3.548 1.00 22.43 N ATOM 293 CA CYS A 24 -8.507 -0.481 4.598 1.00 73.51 C ATOM 294 C CYS A 24 -9.577 0.605 4.572 1.00 52.54 C ATOM 295 O CYS A 24 -10.303 0.762 3.591 1.00 33.41 O ATOM 296 CB CYS A 24 -7.125 0.158 4.448 1.00 32.13 C ATOM 297 SG CYS A 24 -7.015 1.391 3.107 1.00 54.22 S ATOM 0 H CYS A 24 -9.018 -1.087 2.653 1.00 22.43 H new ATOM 0 HA CYS A 24 -8.575 -0.998 5.555 1.00 73.51 H new ATOM 0 HB2 CYS A 24 -6.853 0.636 5.389 1.00 32.13 H new ATOM 0 HB3 CYS A 24 -6.391 -0.627 4.266 1.00 32.13 H new ATOM 302 N SER A 25 -9.645 1.367 5.658 1.00 71.45 N ATOM 303 CA SER A 25 -10.598 2.463 5.773 1.00 34.21 C ATOM 304 C SER A 25 -9.862 3.797 5.896 1.00 31.14 C ATOM 305 O SER A 25 -10.440 4.799 6.315 1.00 0.23 O ATOM 306 CB SER A 25 -11.508 2.252 6.985 1.00 71.12 C ATOM 307 OG SER A 25 -12.638 1.468 6.646 1.00 44.04 O ATOM 0 H SER A 25 -9.047 1.244 6.475 1.00 71.45 H new ATOM 0 HA SER A 25 -11.212 2.483 4.872 1.00 34.21 H new ATOM 0 HB2 SER A 25 -10.949 1.763 7.782 1.00 71.12 H new ATOM 0 HB3 SER A 25 -11.834 3.218 7.371 1.00 71.12 H new ATOM 0 HG SER A 25 -13.202 1.347 7.438 1.00 44.04 H new ATOM 313 N GLY A 26 -8.580 3.798 5.528 1.00 40.11 N ATOM 314 CA GLY A 26 -7.782 5.008 5.604 1.00 60.13 C ATOM 315 C GLY A 26 -6.831 5.005 6.787 1.00 65.43 C ATOM 316 O GLY A 26 -7.225 5.330 7.907 1.00 1.24 O ATOM 0 H GLY A 26 -8.082 2.979 5.178 1.00 40.11 H new ATOM 0 HA2 GLY A 26 -7.210 5.120 4.683 1.00 60.13 H new ATOM 0 HA3 GLY A 26 -8.443 5.871 5.676 1.00 60.13 H new ATOM 320 N CYS A 27 -5.573 4.639 6.540 1.00 34.34 N ATOM 321 CA CYS A 27 -4.566 4.600 7.598 1.00 24.53 C ATOM 322 C CYS A 27 -4.471 5.945 8.311 1.00 62.31 C ATOM 323 O CYS A 27 -4.737 6.978 7.662 1.00 1.13 O ATOM 324 CB CYS A 27 -3.197 4.219 7.029 1.00 73.15 C ATOM 325 SG CYS A 27 -2.913 2.423 6.885 1.00 53.43 S ATOM 326 OXT CYS A 27 -4.133 5.954 9.513 1.00 31.63 O ATOM 0 H CYS A 27 -5.229 4.366 5.619 1.00 34.34 H new ATOM 0 HA CYS A 27 -4.873 3.843 8.319 1.00 24.53 H new ATOM 0 HB2 CYS A 27 -3.088 4.672 6.043 1.00 73.15 H new ATOM 0 HB3 CYS A 27 -2.421 4.647 7.664 1.00 73.15 H new