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= 0.00268 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.723 K(o=-0.72,f=-6.1!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 17 ASN : amide:sc= -0.816 K(o=-0.82,f=-2.4!) USER MOD Single : A 20 ASN : amide:sc= -0.939 X(o=-0.94,f=-1) 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 11.149 2.942 -3.099 1.00 5.11 N ATOM 16 CA THR A 2 10.760 3.509 -1.813 1.00 11.35 C ATOM 17 C THR A 2 9.358 3.055 -1.420 1.00 43.35 C ATOM 18 O THR A 2 8.462 2.977 -2.260 1.00 23.11 O ATOM 19 CB THR A 2 10.819 5.037 -1.868 1.00 42.05 C ATOM 20 OG1 THR A 2 9.815 5.562 -2.747 1.00 22.30 O ATOM 21 CG2 THR A 2 12.170 5.510 -2.358 1.00 51.41 C ATOM 0 HA THR A 2 11.461 3.152 -1.059 1.00 11.35 H new ATOM 0 HB THR A 2 10.645 5.397 -0.854 1.00 42.05 H new ATOM 0 HG1 THR A 2 9.716 4.969 -3.521 1.00 22.30 H new ATOM 0 HG21 THR A 2 12.185 6.599 -2.388 1.00 51.41 H new ATOM 0 HG22 THR A 2 12.947 5.155 -1.682 1.00 51.41 H new ATOM 0 HG23 THR A 2 12.352 5.117 -3.358 1.00 51.41 H new ATOM 28 N CYS A 3 9.176 2.757 -0.138 1.00 31.10 N ATOM 29 CA CYS A 3 7.882 2.311 0.366 1.00 12.22 C ATOM 30 C CYS A 3 7.314 3.313 1.368 1.00 54.34 C ATOM 31 O CYS A 3 8.057 3.937 2.126 1.00 40.14 O ATOM 32 CB CYS A 3 8.013 0.935 1.022 1.00 43.34 C ATOM 33 SG CYS A 3 7.901 -0.462 -0.145 1.00 13.22 S ATOM 0 H CYS A 3 9.907 2.816 0.571 1.00 31.10 H new ATOM 0 HA CYS A 3 7.196 2.239 -0.478 1.00 12.22 H new ATOM 0 HB2 CYS A 3 8.969 0.883 1.543 1.00 43.34 H new ATOM 0 HB3 CYS A 3 7.233 0.828 1.775 1.00 43.34 H new ATOM 38 N VAL A 4 5.993 3.462 1.366 1.00 31.40 N ATOM 39 CA VAL A 4 5.325 4.389 2.274 1.00 42.52 C ATOM 40 C VAL A 4 4.485 3.643 3.305 1.00 35.41 C ATOM 41 O VAL A 4 4.313 2.426 3.218 1.00 13.04 O ATOM 42 CB VAL A 4 4.422 5.376 1.510 1.00 23.30 C ATOM 43 CG1 VAL A 4 5.241 6.204 0.532 1.00 71.34 C ATOM 44 CG2 VAL A 4 3.306 4.636 0.787 1.00 31.42 C ATOM 0 H VAL A 4 5.364 2.953 0.746 1.00 31.40 H new ATOM 0 HA VAL A 4 6.110 4.948 2.784 1.00 42.52 H new ATOM 0 HB VAL A 4 3.967 6.053 2.233 1.00 23.30 H new ATOM 0 HG11 VAL A 4 4.585 6.895 0.002 1.00 71.34 H new ATOM 0 HG12 VAL A 4 5.998 6.768 1.077 1.00 71.34 H new ATOM 0 HG13 VAL A 4 5.728 5.543 -0.185 1.00 71.34 H new ATOM 0 HG21 VAL A 4 2.680 5.352 0.254 1.00 31.42 H new ATOM 0 HG22 VAL A 4 3.738 3.932 0.076 1.00 31.42 H new ATOM 0 HG23 VAL A 4 2.700 4.094 1.512 1.00 31.42 H new ATOM 54 N SER A 5 3.962 4.380 4.280 1.00 44.43 N ATOM 55 CA SER A 5 3.138 3.791 5.328 1.00 60.22 C ATOM 56 C SER A 5 1.941 3.054 4.734 1.00 24.52 C ATOM 57 O SER A 5 1.807 1.840 4.891 1.00 42.21 O ATOM 58 CB SER A 5 2.655 4.874 6.295 1.00 45.32 C ATOM 59 OG SER A 5 3.550 5.022 7.384 1.00 31.21 O ATOM 0 H SER A 5 4.095 5.388 4.365 1.00 44.43 H new ATOM 0 HA SER A 5 3.749 3.072 5.873 1.00 60.22 H new ATOM 0 HB2 SER A 5 2.561 5.822 5.766 1.00 45.32 H new ATOM 0 HB3 SER A 5 1.663 4.617 6.668 1.00 45.32 H new ATOM 0 HG SER A 5 3.220 5.721 7.986 1.00 31.21 H new ATOM 65 N CYS A 6 1.073 3.795 4.051 1.00 11.10 N ATOM 66 CA CYS A 6 -0.111 3.209 3.435 1.00 23.52 C ATOM 67 C CYS A 6 -0.489 3.944 2.154 1.00 33.51 C ATOM 68 O CYS A 6 -0.547 5.173 2.126 1.00 32.24 O ATOM 69 CB CYS A 6 -1.296 3.261 4.400 1.00 43.05 C ATOM 70 SG CYS A 6 -1.063 2.338 5.952 1.00 55.01 S ATOM 0 H CYS A 6 1.168 4.801 3.911 1.00 11.10 H new ATOM 0 HA CYS A 6 0.127 2.173 3.194 1.00 23.52 H new ATOM 0 HB2 CYS A 6 -1.503 4.303 4.642 1.00 43.05 H new ATOM 0 HB3 CYS A 6 -2.177 2.871 3.891 1.00 43.05 H new ATOM 75 N VAL A 7 -0.774 3.184 1.104 1.00 44.12 N ATOM 76 CA VAL A 7 -1.181 3.763 -0.170 1.00 15.15 C ATOM 77 C VAL A 7 -2.596 3.316 -0.510 1.00 43.44 C ATOM 78 O VAL A 7 -2.871 2.121 -0.598 1.00 2.44 O ATOM 79 CB VAL A 7 -0.230 3.362 -1.315 1.00 21.34 C ATOM 80 CG1 VAL A 7 1.048 4.188 -1.266 1.00 14.12 C ATOM 81 CG2 VAL A 7 0.085 1.875 -1.253 1.00 53.11 C ATOM 0 H VAL A 7 -0.731 2.165 1.110 1.00 44.12 H new ATOM 0 HA VAL A 7 -1.143 4.847 -0.065 1.00 15.15 H new ATOM 0 HB VAL A 7 -0.729 3.565 -2.263 1.00 21.34 H new ATOM 0 HG11 VAL A 7 1.706 3.890 -2.082 1.00 14.12 H new ATOM 0 HG12 VAL A 7 0.802 5.245 -1.366 1.00 14.12 H new ATOM 0 HG13 VAL A 7 1.553 4.021 -0.314 1.00 14.12 H new ATOM 0 HG21 VAL A 7 0.758 1.611 -2.069 1.00 53.11 H new ATOM 0 HG22 VAL A 7 0.562 1.644 -0.301 1.00 53.11 H new ATOM 0 HG23 VAL A 7 -0.839 1.303 -1.345 1.00 53.11 H new ATOM 91 N ASN A 8 -3.497 4.276 -0.679 1.00 2.41 N ATOM 92 CA ASN A 8 -4.888 3.966 -0.983 1.00 75.53 C ATOM 93 C ASN A 8 -5.078 3.604 -2.452 1.00 44.34 C ATOM 94 O ASN A 8 -4.387 4.120 -3.329 1.00 72.34 O ATOM 95 CB ASN A 8 -5.787 5.147 -0.612 1.00 0.24 C ATOM 96 CG ASN A 8 -7.219 4.725 -0.355 1.00 43.32 C ATOM 97 OD1 ASN A 8 -7.875 4.149 -1.222 1.00 1.02 O ATOM 98 ND2 ASN A 8 -7.711 5.012 0.843 1.00 21.33 N ATOM 0 H ASN A 8 -3.290 5.272 -0.611 1.00 2.41 H new ATOM 0 HA ASN A 8 -5.170 3.097 -0.388 1.00 75.53 H new ATOM 0 HB2 ASN A 8 -5.390 5.637 0.277 1.00 0.24 H new ATOM 0 HB3 ASN A 8 -5.767 5.882 -1.416 1.00 0.24 H new ATOM 0 HD21 ASN A 8 -8.670 4.754 1.076 1.00 21.33 H new ATOM 0 HD22 ASN A 8 -7.130 5.491 1.531 1.00 21.33 H new ATOM 105 N PHE A 9 -6.029 2.711 -2.703 1.00 51.11 N ATOM 106 CA PHE A 9 -6.337 2.263 -4.055 1.00 53.41 C ATOM 107 C PHE A 9 -7.841 2.069 -4.220 1.00 45.53 C ATOM 108 O PHE A 9 -8.478 1.370 -3.429 1.00 71.33 O ATOM 109 CB PHE A 9 -5.608 0.954 -4.363 1.00 4.41 C ATOM 110 CG PHE A 9 -4.111 1.066 -4.303 1.00 64.42 C ATOM 111 CD1 PHE A 9 -3.454 2.105 -4.943 1.00 24.30 C ATOM 112 CD2 PHE A 9 -3.362 0.131 -3.607 1.00 45.14 C ATOM 113 CE1 PHE A 9 -2.077 2.208 -4.890 1.00 2.42 C ATOM 114 CE2 PHE A 9 -1.985 0.228 -3.552 1.00 31.43 C ATOM 115 CZ PHE A 9 -1.342 1.269 -4.194 1.00 2.42 C ATOM 0 H PHE A 9 -6.605 2.280 -1.980 1.00 51.11 H new ATOM 0 HA PHE A 9 -6.000 3.028 -4.755 1.00 53.41 H new ATOM 0 HB2 PHE A 9 -5.935 0.192 -3.656 1.00 4.41 H new ATOM 0 HB3 PHE A 9 -5.898 0.612 -5.357 1.00 4.41 H new ATOM 0 HD1 PHE A 9 -4.024 2.842 -5.489 1.00 24.30 H new ATOM 0 HD2 PHE A 9 -3.860 -0.683 -3.102 1.00 45.14 H new ATOM 0 HE1 PHE A 9 -1.576 3.022 -5.393 1.00 2.42 H new ATOM 0 HE2 PHE A 9 -1.412 -0.509 -3.008 1.00 31.43 H new ATOM 0 HZ PHE A 9 -0.266 1.348 -4.151 1.00 2.42 H new ATOM 125 N GLY A 10 -8.403 2.695 -5.249 1.00 0.41 N ATOM 126 CA GLY A 10 -9.827 2.582 -5.497 1.00 72.52 C ATOM 127 C GLY A 10 -10.666 3.117 -4.350 1.00 24.20 C ATOM 128 O GLY A 10 -11.856 2.818 -4.253 1.00 55.03 O ATOM 0 H GLY A 10 -7.897 3.278 -5.915 1.00 0.41 H new ATOM 0 HA2 GLY A 10 -10.077 3.125 -6.409 1.00 72.52 H new ATOM 0 HA3 GLY A 10 -10.080 1.536 -5.669 1.00 72.52 H new ATOM 132 N ASN A 11 -10.045 3.909 -3.479 1.00 1.41 N ATOM 133 CA ASN A 11 -10.745 4.484 -2.335 1.00 42.21 C ATOM 134 C ASN A 11 -11.375 3.391 -1.476 1.00 43.11 C ATOM 135 O ASN A 11 -12.546 3.474 -1.105 1.00 54.21 O ATOM 136 CB ASN A 11 -11.821 5.462 -2.809 1.00 52.05 C ATOM 137 CG ASN A 11 -11.280 6.864 -3.011 1.00 41.12 C ATOM 138 OD1 ASN A 11 -10.170 7.048 -3.510 1.00 74.32 O ATOM 139 ND2 ASN A 11 -12.064 7.863 -2.621 1.00 43.02 N ATOM 0 H ASN A 11 -9.060 4.166 -3.544 1.00 1.41 H new ATOM 0 HA ASN A 11 -10.017 5.022 -1.728 1.00 42.21 H new ATOM 0 HB2 ASN A 11 -12.248 5.102 -3.745 1.00 52.05 H new ATOM 0 HB3 ASN A 11 -12.630 5.489 -2.079 1.00 52.05 H new ATOM 0 HD21 ASN A 11 -11.753 8.828 -2.731 1.00 43.02 H new ATOM 0 HD22 ASN A 11 -12.977 7.665 -2.212 1.00 43.02 H new ATOM 146 N GLY A 12 -10.589 2.364 -1.165 1.00 14.25 N ATOM 147 CA GLY A 12 -11.091 1.270 -0.353 1.00 22.23 C ATOM 148 C GLY A 12 -9.998 0.320 0.097 1.00 42.02 C ATOM 149 O GLY A 12 -10.034 -0.188 1.219 1.00 4.43 O ATOM 0 H GLY A 12 -9.617 2.270 -1.460 1.00 14.25 H new ATOM 0 HA2 GLY A 12 -11.596 1.676 0.523 1.00 22.23 H new ATOM 0 HA3 GLY A 12 -11.837 0.715 -0.922 1.00 22.23 H new ATOM 153 N PHE A 13 -9.026 0.072 -0.776 1.00 4.00 N ATOM 154 CA PHE A 13 -7.926 -0.831 -0.451 1.00 0.50 C ATOM 155 C PHE A 13 -6.640 -0.055 -0.195 1.00 61.21 C ATOM 156 O PHE A 13 -6.470 1.061 -0.679 1.00 53.42 O ATOM 157 CB PHE A 13 -7.712 -1.834 -1.585 1.00 22.50 C ATOM 158 CG PHE A 13 -8.661 -2.998 -1.544 1.00 32.22 C ATOM 159 CD1 PHE A 13 -9.935 -2.888 -2.077 1.00 20.51 C ATOM 160 CD2 PHE A 13 -8.279 -4.202 -0.973 1.00 24.32 C ATOM 161 CE1 PHE A 13 -10.811 -3.957 -2.041 1.00 0.02 C ATOM 162 CE2 PHE A 13 -9.151 -5.273 -0.933 1.00 32.54 C ATOM 163 CZ PHE A 13 -10.419 -5.150 -1.469 1.00 1.35 C ATOM 0 H PHE A 13 -8.977 0.481 -1.709 1.00 4.00 H new ATOM 0 HA PHE A 13 -8.189 -1.370 0.459 1.00 0.50 H new ATOM 0 HB2 PHE A 13 -7.822 -1.320 -2.540 1.00 22.50 H new ATOM 0 HB3 PHE A 13 -6.689 -2.208 -1.540 1.00 22.50 H new ATOM 0 HD1 PHE A 13 -10.247 -1.957 -2.526 1.00 20.51 H new ATOM 0 HD2 PHE A 13 -7.289 -4.304 -0.555 1.00 24.32 H new ATOM 0 HE1 PHE A 13 -11.801 -3.858 -2.460 1.00 0.02 H new ATOM 0 HE2 PHE A 13 -8.842 -6.205 -0.483 1.00 32.54 H new ATOM 0 HZ PHE A 13 -11.102 -5.986 -1.440 1.00 1.35 H new ATOM 173 N CYS A 14 -5.734 -0.657 0.569 1.00 40.51 N ATOM 174 CA CYS A 14 -4.459 -0.025 0.885 1.00 0.03 C ATOM 175 C CYS A 14 -3.293 -0.895 0.435 1.00 24.22 C ATOM 176 O CYS A 14 -3.451 -2.094 0.200 1.00 64.34 O ATOM 177 CB CYS A 14 -4.345 0.248 2.385 1.00 32.23 C ATOM 178 SG CYS A 14 -5.094 1.819 2.916 1.00 42.41 S ATOM 0 H CYS A 14 -5.860 -1.582 0.981 1.00 40.51 H new ATOM 0 HA CYS A 14 -4.420 0.922 0.347 1.00 0.03 H new ATOM 0 HB2 CYS A 14 -4.819 -0.569 2.929 1.00 32.23 H new ATOM 0 HB3 CYS A 14 -3.291 0.248 2.664 1.00 32.23 H new ATOM 183 N GLY A 15 -2.122 -0.280 0.324 1.00 54.54 N ATOM 184 CA GLY A 15 -0.938 -1.003 -0.091 1.00 42.52 C ATOM 185 C GLY A 15 0.290 -0.581 0.688 1.00 33.40 C ATOM 186 O GLY A 15 0.392 0.564 1.127 1.00 71.33 O ATOM 0 H GLY A 15 -1.972 0.711 0.515 1.00 54.54 H new ATOM 0 HA2 GLY A 15 -1.102 -2.072 0.042 1.00 42.52 H new ATOM 0 HA3 GLY A 15 -0.767 -0.837 -1.155 1.00 42.52 H new ATOM 190 N ASP A 16 1.226 -1.506 0.860 1.00 55.21 N ATOM 191 CA ASP A 16 2.455 -1.224 1.588 1.00 62.23 C ATOM 192 C ASP A 16 3.480 -0.538 0.687 1.00 32.53 C ATOM 193 O ASP A 16 4.521 -0.079 1.157 1.00 60.13 O ATOM 194 CB ASP A 16 3.043 -2.523 2.145 1.00 12.45 C ATOM 195 CG ASP A 16 3.608 -3.409 1.052 1.00 1.43 C ATOM 196 OD1 ASP A 16 3.256 -3.191 -0.130 1.00 72.11 O ATOM 197 OD2 ASP A 16 4.409 -4.312 1.369 1.00 71.32 O ATOM 0 H ASP A 16 1.156 -2.459 0.504 1.00 55.21 H new ATOM 0 HA ASP A 16 2.216 -0.551 2.412 1.00 62.23 H new ATOM 0 HB2 ASP A 16 3.829 -2.286 2.862 1.00 12.45 H new ATOM 0 HB3 ASP A 16 2.270 -3.067 2.688 1.00 12.45 H new ATOM 202 N ASN A 17 3.187 -0.491 -0.612 1.00 23.45 N ATOM 203 CA ASN A 17 4.089 0.117 -1.584 1.00 1.53 C ATOM 204 C ASN A 17 5.269 -0.807 -1.884 1.00 53.53 C ATOM 205 O ASN A 17 6.188 -0.437 -2.614 1.00 31.14 O ATOM 206 CB ASN A 17 4.598 1.471 -1.081 1.00 62.51 C ATOM 207 CG ASN A 17 4.964 2.410 -2.214 1.00 2.00 C ATOM 208 OD1 ASN A 17 4.245 3.369 -2.497 1.00 12.25 O ATOM 209 ND2 ASN A 17 6.085 2.138 -2.870 1.00 24.13 N ATOM 0 H ASN A 17 2.329 -0.868 -1.014 1.00 23.45 H new ATOM 0 HA ASN A 17 3.528 0.275 -2.505 1.00 1.53 H new ATOM 0 HB2 ASN A 17 3.832 1.936 -0.461 1.00 62.51 H new ATOM 0 HB3 ASN A 17 5.470 1.315 -0.446 1.00 62.51 H new ATOM 0 HD21 ASN A 17 6.381 2.734 -3.643 1.00 24.13 H new ATOM 0 HD22 ASN A 17 6.650 1.333 -2.601 1.00 24.13 H new ATOM 216 N CYS A 18 5.237 -2.014 -1.317 1.00 72.31 N ATOM 217 CA CYS A 18 6.300 -2.988 -1.527 1.00 15.42 C ATOM 218 C CYS A 18 5.760 -4.251 -2.201 1.00 53.13 C ATOM 219 O CYS A 18 6.527 -5.128 -2.597 1.00 13.54 O ATOM 220 CB CYS A 18 6.955 -3.355 -0.192 1.00 41.41 C ATOM 221 SG CYS A 18 7.123 -1.964 0.977 1.00 40.43 S ATOM 0 H CYS A 18 4.484 -2.337 -0.709 1.00 72.31 H new ATOM 0 HA CYS A 18 7.045 -2.537 -2.182 1.00 15.42 H new ATOM 0 HB2 CYS A 18 6.368 -4.142 0.282 1.00 41.41 H new ATOM 0 HB3 CYS A 18 7.944 -3.769 -0.389 1.00 41.41 H new ATOM 226 N GLY A 19 4.436 -4.338 -2.331 1.00 44.11 N ATOM 227 CA GLY A 19 3.826 -5.496 -2.958 1.00 35.15 C ATOM 228 C GLY A 19 2.689 -6.092 -2.139 1.00 74.41 C ATOM 229 O GLY A 19 2.206 -7.181 -2.449 1.00 42.23 O ATOM 0 H GLY A 19 3.778 -3.627 -2.013 1.00 44.11 H new ATOM 0 HA2 GLY A 19 3.448 -5.212 -3.940 1.00 35.15 H new ATOM 0 HA3 GLY A 19 4.588 -6.258 -3.118 1.00 35.15 H new ATOM 233 N ASN A 20 2.261 -5.385 -1.094 1.00 52.44 N ATOM 234 CA ASN A 20 1.176 -5.868 -0.243 1.00 24.34 C ATOM 235 C ASN A 20 -0.104 -5.072 -0.473 1.00 71.32 C ATOM 236 O ASN A 20 -0.065 -3.873 -0.747 1.00 51.21 O ATOM 237 CB ASN A 20 1.574 -5.782 1.231 1.00 0.04 C ATOM 238 CG ASN A 20 0.617 -6.536 2.133 1.00 14.04 C ATOM 239 OD1 ASN A 20 0.070 -7.571 1.750 1.00 41.43 O ATOM 240 ND2 ASN A 20 0.410 -6.021 3.339 1.00 74.42 N ATOM 0 H ASN A 20 2.646 -4.482 -0.818 1.00 52.44 H new ATOM 0 HA ASN A 20 0.989 -6.909 -0.507 1.00 24.34 H new ATOM 0 HB2 ASN A 20 2.580 -6.183 1.357 1.00 0.04 H new ATOM 0 HB3 ASN A 20 1.608 -4.736 1.535 1.00 0.04 H new ATOM 0 HD21 ASN A 20 -0.223 -6.485 3.990 1.00 74.42 H new ATOM 0 HD22 ASN A 20 0.884 -5.161 3.615 1.00 74.42 H new ATOM 247 N SER A 21 -1.239 -5.752 -0.348 1.00 61.12 N ATOM 248 CA SER A 21 -2.540 -5.117 -0.528 1.00 72.43 C ATOM 249 C SER A 21 -3.540 -5.659 0.489 1.00 4.11 C ATOM 250 O SER A 21 -3.537 -6.851 0.798 1.00 33.12 O ATOM 251 CB SER A 21 -3.050 -5.346 -1.950 1.00 1.25 C ATOM 252 OG SER A 21 -3.724 -6.588 -2.061 1.00 61.31 O ATOM 0 H SER A 21 -1.284 -6.746 -0.122 1.00 61.12 H new ATOM 0 HA SER A 21 -2.429 -4.045 -0.368 1.00 72.43 H new ATOM 0 HB2 SER A 21 -3.724 -4.537 -2.232 1.00 1.25 H new ATOM 0 HB3 SER A 21 -2.213 -5.320 -2.648 1.00 1.25 H new ATOM 0 HG SER A 21 -4.041 -6.707 -2.981 1.00 61.31 H new ATOM 258 N TRP A 22 -4.380 -4.779 1.021 1.00 24.34 N ATOM 259 CA TRP A 22 -5.364 -5.180 2.021 1.00 0.44 C ATOM 260 C TRP A 22 -6.479 -4.146 2.150 1.00 35.21 C ATOM 261 O TRP A 22 -6.254 -2.952 1.960 1.00 54.13 O ATOM 262 CB TRP A 22 -4.672 -5.358 3.370 1.00 71.11 C ATOM 263 CG TRP A 22 -4.049 -4.092 3.864 1.00 44.11 C ATOM 264 CD1 TRP A 22 -4.589 -3.212 4.750 1.00 2.41 C ATOM 265 CD2 TRP A 22 -2.777 -3.554 3.483 1.00 2.40 C ATOM 266 NE1 TRP A 22 -3.732 -2.157 4.951 1.00 64.43 N ATOM 267 CE2 TRP A 22 -2.611 -2.344 4.183 1.00 44.03 C ATOM 268 CE3 TRP A 22 -1.760 -3.979 2.621 1.00 21.10 C ATOM 269 CZ2 TRP A 22 -1.472 -1.553 4.046 1.00 3.45 C ATOM 270 CZ3 TRP A 22 -0.632 -3.195 2.485 1.00 25.22 C ATOM 271 CH2 TRP A 22 -0.495 -1.993 3.194 1.00 51.24 C ATOM 0 H TRP A 22 -4.400 -3.788 0.779 1.00 24.34 H new ATOM 0 HA TRP A 22 -5.811 -6.122 1.702 1.00 0.44 H new ATOM 0 HB2 TRP A 22 -5.397 -5.713 4.103 1.00 71.11 H new ATOM 0 HB3 TRP A 22 -3.905 -6.127 3.283 1.00 71.11 H new ATOM 0 HD1 TRP A 22 -5.552 -3.326 5.226 1.00 2.41 H new ATOM 0 HE1 TRP A 22 -3.902 -1.364 5.570 1.00 64.43 H new ATOM 0 HE3 TRP A 22 -1.856 -4.904 2.072 1.00 21.10 H new ATOM 0 HZ2 TRP A 22 -1.364 -0.627 4.592 1.00 3.45 H new ATOM 0 HZ3 TRP A 22 0.158 -3.513 1.821 1.00 25.22 H new ATOM 0 HH2 TRP A 22 0.400 -1.402 3.065 1.00 51.24 H new ATOM 282 N ALA A 23 -7.677 -4.610 2.493 1.00 12.10 N ATOM 283 CA ALA A 23 -8.818 -3.718 2.664 1.00 2.24 C ATOM 284 C ALA A 23 -8.567 -2.755 3.819 1.00 34.42 C ATOM 285 O ALA A 23 -8.179 -3.173 4.910 1.00 64.54 O ATOM 286 CB ALA A 23 -10.088 -4.521 2.907 1.00 53.42 C ATOM 0 H ALA A 23 -7.882 -5.596 2.657 1.00 12.10 H new ATOM 0 HA ALA A 23 -8.947 -3.138 1.750 1.00 2.24 H new ATOM 0 HB1 ALA A 23 -10.930 -3.841 3.033 1.00 53.42 H new ATOM 0 HB2 ALA A 23 -10.274 -5.175 2.055 1.00 53.42 H new ATOM 0 HB3 ALA A 23 -9.971 -5.123 3.808 1.00 53.42 H new ATOM 292 N CYS A 24 -8.768 -1.465 3.572 1.00 61.13 N ATOM 293 CA CYS A 24 -8.537 -0.457 4.601 1.00 42.01 C ATOM 294 C CYS A 24 -9.603 0.632 4.579 1.00 3.32 C ATOM 295 O CYS A 24 -10.348 0.776 3.609 1.00 60.53 O ATOM 296 CB CYS A 24 -7.156 0.176 4.412 1.00 3.04 C ATOM 297 SG CYS A 24 -7.069 1.381 3.046 1.00 51.51 S ATOM 0 H CYS A 24 -9.087 -1.095 2.677 1.00 61.13 H new ATOM 0 HA CYS A 24 -8.588 -0.958 5.568 1.00 42.01 H new ATOM 0 HB2 CYS A 24 -6.866 0.672 5.338 1.00 3.04 H new ATOM 0 HB3 CYS A 24 -6.428 -0.615 4.232 1.00 3.04 H new ATOM 302 N SER A 25 -9.647 1.412 5.653 1.00 61.12 N ATOM 303 CA SER A 25 -10.592 2.513 5.770 1.00 13.23 C ATOM 304 C SER A 25 -9.847 3.843 5.870 1.00 42.13 C ATOM 305 O SER A 25 -10.419 4.858 6.272 1.00 13.31 O ATOM 306 CB SER A 25 -11.486 2.319 6.997 1.00 63.21 C ATOM 307 OG SER A 25 -10.733 1.879 8.113 1.00 0.50 O ATOM 0 H SER A 25 -9.034 1.300 6.460 1.00 61.12 H new ATOM 0 HA SER A 25 -11.219 2.527 4.878 1.00 13.23 H new ATOM 0 HB2 SER A 25 -11.985 3.257 7.239 1.00 63.21 H new ATOM 0 HB3 SER A 25 -12.266 1.592 6.771 1.00 63.21 H new ATOM 0 HG SER A 25 -11.327 1.764 8.884 1.00 0.50 H new ATOM 313 N GLY A 26 -8.565 3.831 5.502 1.00 21.42 N ATOM 314 CA GLY A 26 -7.759 5.037 5.556 1.00 65.42 C ATOM 315 C GLY A 26 -6.805 5.047 6.737 1.00 15.05 C ATOM 316 O GLY A 26 -7.198 5.384 7.855 1.00 4.40 O ATOM 0 H GLY A 26 -8.072 3.004 5.167 1.00 21.42 H new ATOM 0 HA2 GLY A 26 -7.189 5.131 4.632 1.00 65.42 H new ATOM 0 HA3 GLY A 26 -8.415 5.906 5.615 1.00 65.42 H new ATOM 320 N CYS A 27 -5.550 4.678 6.492 1.00 31.51 N ATOM 321 CA CYS A 27 -4.539 4.650 7.549 1.00 72.15 C ATOM 322 C CYS A 27 -4.447 6.001 8.251 1.00 15.35 C ATOM 323 O CYS A 27 -4.433 7.033 7.548 1.00 51.42 O ATOM 324 CB CYS A 27 -3.171 4.269 6.979 1.00 1.00 C ATOM 325 SG CYS A 27 -2.881 2.473 6.850 1.00 14.25 S ATOM 326 OXT CYS A 27 -4.389 6.016 9.499 1.00 31.93 O ATOM 0 H CYS A 27 -5.208 4.395 5.574 1.00 31.51 H new ATOM 0 HA CYS A 27 -4.841 3.897 8.277 1.00 72.15 H new ATOM 0 HB2 CYS A 27 -3.067 4.713 5.989 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -2.395 4.706 7.608 1.00 1.00 H new