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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.81 K(o=-0.81,f=-6.4!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=2e-05) USER MOD Single : A 17 ASN : amide:sc= -1.37 K(o=-1.4,f=-2.4!) USER MOD Single : A 20 ASN : amide:sc= -0.645 K(o=-0.65,f=-6.2!) 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 11.252 2.642 -3.130 1.00 53.23 N ATOM 16 CA THR A 2 10.834 3.226 -1.860 1.00 25.51 C ATOM 17 C THR A 2 9.464 2.698 -1.447 1.00 61.12 C ATOM 18 O THR A 2 8.712 2.182 -2.272 1.00 4.04 O ATOM 19 CB THR A 2 10.797 4.752 -1.964 1.00 21.24 C ATOM 20 OG1 THR A 2 9.721 5.188 -2.808 1.00 14.34 O ATOM 21 CG2 THR A 2 12.092 5.289 -2.534 1.00 44.04 C ATOM 0 HA THR A 2 11.559 2.940 -1.098 1.00 25.51 H new ATOM 0 HB THR A 2 10.650 5.134 -0.954 1.00 21.24 H new ATOM 0 HG1 THR A 2 9.719 6.167 -2.856 1.00 14.34 H new ATOM 0 HG21 THR A 2 12.039 6.376 -2.597 1.00 44.04 H new ATOM 0 HG22 THR A 2 12.921 5.003 -1.886 1.00 44.04 H new ATOM 0 HG23 THR A 2 12.251 4.875 -3.530 1.00 44.04 H new ATOM 28 N CYS A 3 9.147 2.834 -0.163 1.00 12.42 N ATOM 29 CA CYS A 3 7.866 2.371 0.360 1.00 23.21 C ATOM 30 C CYS A 3 7.300 3.364 1.372 1.00 0.53 C ATOM 31 O CYS A 3 8.044 3.982 2.133 1.00 24.30 O ATOM 32 CB CYS A 3 8.024 0.995 1.010 1.00 4.50 C ATOM 33 SG CYS A 3 7.910 -0.401 -0.157 1.00 33.44 S ATOM 0 H CYS A 3 9.758 3.260 0.533 1.00 12.42 H new ATOM 0 HA CYS A 3 7.168 2.293 -0.474 1.00 23.21 H new ATOM 0 HB2 CYS A 3 8.989 0.953 1.516 1.00 4.50 H new ATOM 0 HB3 CYS A 3 7.257 0.877 1.776 1.00 4.50 H new ATOM 38 N VAL A 4 5.978 3.510 1.373 1.00 61.44 N ATOM 39 CA VAL A 4 5.311 4.427 2.291 1.00 20.22 C ATOM 40 C VAL A 4 4.475 3.669 3.316 1.00 34.24 C ATOM 41 O VAL A 4 4.305 2.454 3.218 1.00 73.14 O ATOM 42 CB VAL A 4 4.403 5.419 1.538 1.00 0.24 C ATOM 43 CG1 VAL A 4 5.218 6.258 0.568 1.00 61.21 C ATOM 44 CG2 VAL A 4 3.288 4.682 0.811 1.00 3.01 C ATOM 0 H VAL A 4 5.348 3.005 0.749 1.00 61.44 H new ATOM 0 HA VAL A 4 6.095 4.983 2.805 1.00 20.22 H new ATOM 0 HB VAL A 4 3.947 6.088 2.267 1.00 0.24 H new ATOM 0 HG11 VAL A 4 4.560 6.952 0.046 1.00 61.21 H new ATOM 0 HG12 VAL A 4 5.974 6.819 1.118 1.00 61.21 H new ATOM 0 HG13 VAL A 4 5.706 5.606 -0.156 1.00 61.21 H new ATOM 0 HG21 VAL A 4 2.659 5.401 0.286 1.00 3.01 H new ATOM 0 HG22 VAL A 4 3.720 3.985 0.093 1.00 3.01 H new ATOM 0 HG23 VAL A 4 2.685 4.131 1.533 1.00 3.01 H new ATOM 54 N SER A 5 3.952 4.396 4.299 1.00 35.20 N ATOM 55 CA SER A 5 3.131 3.795 5.343 1.00 24.10 C ATOM 56 C SER A 5 1.936 3.059 4.741 1.00 41.12 C ATOM 57 O SER A 5 1.808 1.843 4.888 1.00 63.25 O ATOM 58 CB SER A 5 2.644 4.868 6.319 1.00 13.21 C ATOM 59 OG SER A 5 3.541 5.013 7.407 1.00 52.12 O ATOM 0 H SER A 5 4.083 5.403 4.394 1.00 35.20 H new ATOM 0 HA SER A 5 3.745 3.074 5.883 1.00 24.10 H new ATOM 0 HB2 SER A 5 2.543 5.820 5.797 1.00 13.21 H new ATOM 0 HB3 SER A 5 1.655 4.603 6.692 1.00 13.21 H new ATOM 0 HG SER A 5 3.208 5.706 8.015 1.00 52.12 H new ATOM 65 N CYS A 6 1.065 3.803 4.068 1.00 34.40 N ATOM 66 CA CYS A 6 -0.117 3.218 3.448 1.00 42.41 C ATOM 67 C CYS A 6 -0.490 3.955 2.166 1.00 13.05 C ATOM 68 O CYS A 6 -0.526 5.185 2.133 1.00 72.33 O ATOM 69 CB CYS A 6 -1.304 3.272 4.409 1.00 44.44 C ATOM 70 SG CYS A 6 -1.051 2.413 5.994 1.00 2.34 S ATOM 0 H CYS A 6 1.155 4.811 3.938 1.00 34.40 H new ATOM 0 HA CYS A 6 0.120 2.182 3.207 1.00 42.41 H new ATOM 0 HB2 CYS A 6 -1.540 4.316 4.613 1.00 44.44 H new ATOM 0 HB3 CYS A 6 -2.173 2.840 3.913 1.00 44.44 H new ATOM 75 N VAL A 7 -0.799 3.196 1.121 1.00 23.11 N ATOM 76 CA VAL A 7 -1.205 3.778 -0.152 1.00 15.43 C ATOM 77 C VAL A 7 -2.619 3.327 -0.494 1.00 54.41 C ATOM 78 O VAL A 7 -2.890 2.131 -0.587 1.00 11.30 O ATOM 79 CB VAL A 7 -0.252 3.384 -1.296 1.00 42.22 C ATOM 80 CG1 VAL A 7 1.018 4.221 -1.250 1.00 32.12 C ATOM 81 CG2 VAL A 7 0.078 1.900 -1.233 1.00 15.02 C ATOM 0 H VAL A 7 -0.776 2.176 1.131 1.00 23.11 H new ATOM 0 HA VAL A 7 -1.170 4.862 -0.045 1.00 15.43 H new ATOM 0 HB VAL A 7 -0.755 3.581 -2.243 1.00 42.22 H new ATOM 0 HG11 VAL A 7 1.677 3.927 -2.066 1.00 32.12 H new ATOM 0 HG12 VAL A 7 0.763 5.276 -1.352 1.00 32.12 H new ATOM 0 HG13 VAL A 7 1.525 4.061 -0.298 1.00 32.12 H new ATOM 0 HG21 VAL A 7 0.752 1.642 -2.050 1.00 15.02 H new ATOM 0 HG22 VAL A 7 0.558 1.674 -0.281 1.00 15.02 H new ATOM 0 HG23 VAL A 7 -0.840 1.319 -1.323 1.00 15.02 H new ATOM 91 N ASN A 8 -3.522 4.285 -0.662 1.00 43.41 N ATOM 92 CA ASN A 8 -4.912 3.972 -0.969 1.00 41.43 C ATOM 93 C ASN A 8 -5.101 3.619 -2.440 1.00 23.11 C ATOM 94 O ASN A 8 -4.414 4.145 -3.315 1.00 32.41 O ATOM 95 CB ASN A 8 -5.816 5.148 -0.590 1.00 64.13 C ATOM 96 CG ASN A 8 -7.252 4.722 -0.360 1.00 44.13 C ATOM 97 OD1 ASN A 8 -7.895 4.159 -1.246 1.00 3.44 O ATOM 98 ND2 ASN A 8 -7.762 4.994 0.835 1.00 25.50 N ATOM 0 H ASN A 8 -3.318 5.282 -0.591 1.00 43.41 H new ATOM 0 HA ASN A 8 -5.190 3.098 -0.380 1.00 41.43 H new ATOM 0 HB2 ASN A 8 -5.431 5.622 0.313 1.00 64.13 H new ATOM 0 HB3 ASN A 8 -5.784 5.897 -1.381 1.00 64.13 H new ATOM 0 HD21 ASN A 8 -8.725 4.735 1.050 1.00 25.50 H new ATOM 0 HD22 ASN A 8 -7.191 5.462 1.539 1.00 25.50 H new ATOM 105 N PHE A 9 -6.048 2.721 -2.696 1.00 11.32 N ATOM 106 CA PHE A 9 -6.354 2.281 -4.050 1.00 14.10 C ATOM 107 C PHE A 9 -7.857 2.080 -4.215 1.00 32.13 C ATOM 108 O PHE A 9 -8.490 1.375 -3.424 1.00 51.25 O ATOM 109 CB PHE A 9 -5.618 0.977 -4.367 1.00 2.42 C ATOM 110 CG PHE A 9 -4.122 1.095 -4.299 1.00 31.41 C ATOM 111 CD1 PHE A 9 -3.466 2.139 -4.931 1.00 1.51 C ATOM 112 CD2 PHE A 9 -3.373 0.160 -3.604 1.00 0.42 C ATOM 113 CE1 PHE A 9 -2.090 2.248 -4.870 1.00 4.24 C ATOM 114 CE2 PHE A 9 -1.996 0.263 -3.541 1.00 61.32 C ATOM 115 CZ PHE A 9 -1.355 1.308 -4.174 1.00 55.12 C ATOM 0 H PHE A 9 -6.620 2.282 -1.975 1.00 11.32 H new ATOM 0 HA PHE A 9 -6.021 3.052 -4.745 1.00 14.10 H new ATOM 0 HB2 PHE A 9 -5.945 0.207 -3.668 1.00 2.42 H new ATOM 0 HB3 PHE A 9 -5.902 0.643 -5.365 1.00 2.42 H new ATOM 0 HD1 PHE A 9 -4.036 2.876 -5.477 1.00 1.51 H new ATOM 0 HD2 PHE A 9 -3.870 -0.659 -3.106 1.00 0.42 H new ATOM 0 HE1 PHE A 9 -1.590 3.067 -5.366 1.00 4.24 H new ATOM 0 HE2 PHE A 9 -1.423 -0.473 -2.997 1.00 61.32 H new ATOM 0 HZ PHE A 9 -0.279 1.391 -4.125 1.00 55.12 H new ATOM 125 N GLY A 10 -8.423 2.704 -5.242 1.00 71.13 N ATOM 126 CA GLY A 10 -9.847 2.585 -5.490 1.00 11.23 C ATOM 127 C GLY A 10 -10.687 3.110 -4.340 1.00 44.34 C ATOM 128 O GLY A 10 -11.875 2.804 -4.243 1.00 73.22 O ATOM 0 H GLY A 10 -7.920 3.291 -5.908 1.00 71.13 H new ATOM 0 HA2 GLY A 10 -10.100 3.131 -6.399 1.00 11.23 H new ATOM 0 HA3 GLY A 10 -10.095 1.538 -5.667 1.00 11.23 H new ATOM 132 N ASN A 11 -10.070 3.904 -3.467 1.00 33.12 N ATOM 133 CA ASN A 11 -10.773 4.471 -2.321 1.00 55.05 C ATOM 134 C ASN A 11 -11.397 3.371 -1.466 1.00 42.12 C ATOM 135 O ASN A 11 -12.567 3.451 -1.089 1.00 14.22 O ATOM 136 CB ASN A 11 -11.853 5.447 -2.791 1.00 60.22 C ATOM 137 CG ASN A 11 -11.978 6.652 -1.881 1.00 42.42 C ATOM 138 OD1 ASN A 11 -12.636 6.594 -0.841 1.00 53.35 O ATOM 139 ND2 ASN A 11 -11.347 7.754 -2.269 1.00 75.24 N ATOM 0 H ASN A 11 -9.087 4.168 -3.532 1.00 33.12 H new ATOM 0 HA ASN A 11 -10.048 5.010 -1.711 1.00 55.05 H new ATOM 0 HB2 ASN A 11 -11.622 5.781 -3.802 1.00 60.22 H new ATOM 0 HB3 ASN A 11 -12.811 4.929 -2.838 1.00 60.22 H new ATOM 0 HD21 ASN A 11 -11.396 8.598 -1.698 1.00 75.24 H new ATOM 0 HD22 ASN A 11 -10.813 7.757 -3.138 1.00 75.24 H new ATOM 146 N GLY A 12 -10.611 2.343 -1.165 1.00 12.21 N ATOM 147 CA GLY A 12 -11.107 1.244 -0.358 1.00 2.11 C ATOM 148 C GLY A 12 -10.010 0.299 0.091 1.00 61.54 C ATOM 149 O GLY A 12 -10.043 -0.210 1.212 1.00 33.42 O ATOM 0 H GLY A 12 -9.640 2.251 -1.465 1.00 12.21 H new ATOM 0 HA2 GLY A 12 -11.616 1.645 0.519 1.00 2.11 H new ATOM 0 HA3 GLY A 12 -11.849 0.686 -0.930 1.00 2.11 H new ATOM 153 N PHE A 13 -9.037 0.055 -0.783 1.00 23.51 N ATOM 154 CA PHE A 13 -7.934 -0.842 -0.459 1.00 40.01 C ATOM 155 C PHE A 13 -6.650 -0.062 -0.202 1.00 32.54 C ATOM 156 O PHE A 13 -6.485 1.056 -0.686 1.00 55.42 O ATOM 157 CB PHE A 13 -7.715 -1.845 -1.594 1.00 54.11 C ATOM 158 CG PHE A 13 -8.715 -2.966 -1.605 1.00 23.13 C ATOM 159 CD1 PHE A 13 -9.945 -2.808 -2.222 1.00 0.51 C ATOM 160 CD2 PHE A 13 -8.424 -4.177 -0.998 1.00 53.34 C ATOM 161 CE1 PHE A 13 -10.868 -3.837 -2.234 1.00 74.11 C ATOM 162 CE2 PHE A 13 -9.342 -5.210 -1.007 1.00 34.12 C ATOM 163 CZ PHE A 13 -10.566 -5.040 -1.626 1.00 52.23 C ATOM 0 H PHE A 13 -8.991 0.464 -1.716 1.00 23.51 H new ATOM 0 HA PHE A 13 -8.196 -1.382 0.451 1.00 40.01 H new ATOM 0 HB2 PHE A 13 -7.761 -1.318 -2.547 1.00 54.11 H new ATOM 0 HB3 PHE A 13 -6.712 -2.264 -1.509 1.00 54.11 H new ATOM 0 HD1 PHE A 13 -10.186 -1.870 -2.699 1.00 0.51 H new ATOM 0 HD2 PHE A 13 -7.469 -4.315 -0.512 1.00 53.34 H new ATOM 0 HE1 PHE A 13 -11.824 -3.701 -2.718 1.00 74.11 H new ATOM 0 HE2 PHE A 13 -9.103 -6.149 -0.531 1.00 34.12 H new ATOM 0 HZ PHE A 13 -11.285 -5.846 -1.634 1.00 52.23 H new ATOM 173 N CYS A 14 -5.741 -0.660 0.560 1.00 4.13 N ATOM 174 CA CYS A 14 -4.469 -0.022 0.876 1.00 3.10 C ATOM 175 C CYS A 14 -3.299 -0.889 0.429 1.00 3.21 C ATOM 176 O CYS A 14 -3.452 -2.088 0.190 1.00 55.42 O ATOM 177 CB CYS A 14 -4.357 0.255 2.375 1.00 12.25 C ATOM 178 SG CYS A 14 -5.112 1.826 2.898 1.00 11.10 S ATOM 0 H CYS A 14 -5.862 -1.586 0.970 1.00 4.13 H new ATOM 0 HA CYS A 14 -4.433 0.925 0.337 1.00 3.10 H new ATOM 0 HB2 CYS A 14 -4.829 -0.562 2.921 1.00 12.25 H new ATOM 0 HB3 CYS A 14 -3.304 0.259 2.655 1.00 12.25 H new ATOM 183 N GLY A 15 -2.129 -0.271 0.326 1.00 51.11 N ATOM 184 CA GLY A 15 -0.941 -0.989 -0.085 1.00 20.42 C ATOM 185 C GLY A 15 0.283 -0.560 0.696 1.00 41.42 C ATOM 186 O GLY A 15 0.374 0.583 1.145 1.00 1.14 O ATOM 0 H GLY A 15 -1.983 0.719 0.521 1.00 51.11 H new ATOM 0 HA2 GLY A 15 -1.100 -2.059 0.050 1.00 20.42 H new ATOM 0 HA3 GLY A 15 -0.768 -0.824 -1.148 1.00 20.42 H new ATOM 190 N ASP A 16 1.228 -1.477 0.860 1.00 74.22 N ATOM 191 CA ASP A 16 2.454 -1.188 1.590 1.00 13.24 C ATOM 192 C ASP A 16 3.478 -0.498 0.691 1.00 32.25 C ATOM 193 O ASP A 16 4.516 -0.032 1.161 1.00 14.03 O ATOM 194 CB ASP A 16 3.047 -2.483 2.150 1.00 40.21 C ATOM 195 CG ASP A 16 3.632 -3.363 1.060 1.00 51.22 C ATOM 196 OD1 ASP A 16 3.280 -3.153 -0.122 1.00 40.41 O ATOM 197 OD2 ASP A 16 4.447 -4.250 1.383 1.00 23.14 O ATOM 0 H ASP A 16 1.168 -2.428 0.497 1.00 74.22 H new ATOM 0 HA ASP A 16 2.209 -0.515 2.412 1.00 13.24 H new ATOM 0 HB2 ASP A 16 3.824 -2.241 2.876 1.00 40.21 H new ATOM 0 HB3 ASP A 16 2.273 -3.034 2.684 1.00 40.21 H new ATOM 202 N ASN A 17 3.187 -0.451 -0.609 1.00 74.24 N ATOM 203 CA ASN A 17 4.086 0.163 -1.581 1.00 71.33 C ATOM 204 C ASN A 17 5.270 -0.756 -1.884 1.00 25.43 C ATOM 205 O ASN A 17 6.183 -0.381 -2.617 1.00 21.32 O ATOM 206 CB ASN A 17 4.589 1.518 -1.075 1.00 53.24 C ATOM 207 CG ASN A 17 4.993 2.444 -2.205 1.00 21.15 C ATOM 208 OD1 ASN A 17 4.256 3.363 -2.563 1.00 71.22 O ATOM 209 ND2 ASN A 17 6.169 2.206 -2.774 1.00 1.04 N ATOM 0 H ASN A 17 2.332 -0.833 -1.013 1.00 74.24 H new ATOM 0 HA ASN A 17 3.525 0.321 -2.502 1.00 71.33 H new ATOM 0 HB2 ASN A 17 3.808 1.993 -0.481 1.00 53.24 H new ATOM 0 HB3 ASN A 17 5.442 1.362 -0.414 1.00 53.24 H new ATOM 0 HD21 ASN A 17 6.494 2.796 -3.540 1.00 1.04 H new ATOM 0 HD22 ASN A 17 6.748 1.433 -2.445 1.00 1.04 H new ATOM 216 N CYS A 18 5.246 -1.964 -1.318 1.00 53.52 N ATOM 217 CA CYS A 18 6.313 -2.931 -1.533 1.00 60.22 C ATOM 218 C CYS A 18 5.776 -4.196 -2.205 1.00 53.44 C ATOM 219 O CYS A 18 6.547 -5.069 -2.605 1.00 22.23 O ATOM 220 CB CYS A 18 6.974 -3.297 -0.202 1.00 11.25 C ATOM 221 SG CYS A 18 7.143 -1.907 0.968 1.00 11.40 S ATOM 0 H CYS A 18 4.497 -2.292 -0.708 1.00 53.52 H new ATOM 0 HA CYS A 18 7.054 -2.474 -2.190 1.00 60.22 H new ATOM 0 HB2 CYS A 18 6.392 -4.086 0.273 1.00 11.25 H new ATOM 0 HB3 CYS A 18 7.963 -3.708 -0.403 1.00 11.25 H new ATOM 226 N GLY A 19 4.452 -4.289 -2.332 1.00 4.30 N ATOM 227 CA GLY A 19 3.846 -5.450 -2.958 1.00 14.41 C ATOM 228 C GLY A 19 2.709 -6.047 -2.143 1.00 44.44 C ATOM 229 O GLY A 19 2.215 -7.128 -2.463 1.00 64.13 O ATOM 0 H GLY A 19 3.791 -3.581 -2.012 1.00 4.30 H new ATOM 0 HA2 GLY A 19 3.470 -5.169 -3.942 1.00 14.41 H new ATOM 0 HA3 GLY A 19 4.611 -6.211 -3.114 1.00 14.41 H new ATOM 233 N ASN A 20 2.290 -5.350 -1.087 1.00 11.22 N ATOM 234 CA ASN A 20 1.205 -5.835 -0.237 1.00 24.23 C ATOM 235 C ASN A 20 -0.078 -5.046 -0.472 1.00 63.44 C ATOM 236 O ASN A 20 -0.044 -3.847 -0.746 1.00 12.02 O ATOM 237 CB ASN A 20 1.599 -5.744 1.239 1.00 3.32 C ATOM 238 CG ASN A 20 0.632 -6.485 2.141 1.00 64.13 C ATOM 239 OD1 ASN A 20 -0.294 -7.143 1.670 1.00 53.53 O ATOM 240 ND2 ASN A 20 0.843 -6.379 3.448 1.00 41.41 N ATOM 0 H ASN A 20 2.683 -4.453 -0.802 1.00 11.22 H new ATOM 0 HA ASN A 20 1.023 -6.877 -0.499 1.00 24.23 H new ATOM 0 HB2 ASN A 20 2.601 -6.153 1.371 1.00 3.32 H new ATOM 0 HB3 ASN A 20 1.640 -4.696 1.537 1.00 3.32 H new ATOM 0 HD21 ASN A 20 0.224 -6.854 4.105 1.00 41.41 H new ATOM 0 HD22 ASN A 20 1.624 -5.822 3.795 1.00 41.41 H new ATOM 247 N SER A 21 -1.211 -5.732 -0.354 1.00 24.44 N ATOM 248 CA SER A 21 -2.515 -5.108 -0.541 1.00 54.21 C ATOM 249 C SER A 21 -3.515 -5.657 0.469 1.00 64.42 C ATOM 250 O SER A 21 -3.513 -6.852 0.771 1.00 21.33 O ATOM 251 CB SER A 21 -3.012 -5.344 -1.967 1.00 20.34 C ATOM 252 OG SER A 21 -4.424 -5.238 -2.045 1.00 11.04 O ATOM 0 H SER A 21 -1.251 -6.726 -0.128 1.00 24.44 H new ATOM 0 HA SER A 21 -2.416 -4.035 -0.380 1.00 54.21 H new ATOM 0 HB2 SER A 21 -2.553 -4.619 -2.639 1.00 20.34 H new ATOM 0 HB3 SER A 21 -2.700 -6.333 -2.304 1.00 20.34 H new ATOM 0 HG SER A 21 -4.713 -5.392 -2.969 1.00 11.04 H new ATOM 258 N TRP A 22 -4.357 -4.781 1.008 1.00 42.14 N ATOM 259 CA TRP A 22 -5.342 -5.190 2.003 1.00 35.11 C ATOM 260 C TRP A 22 -6.459 -4.157 2.136 1.00 33.10 C ATOM 261 O TRP A 22 -6.236 -2.962 1.953 1.00 14.30 O ATOM 262 CB TRP A 22 -4.653 -5.376 3.352 1.00 13.41 C ATOM 263 CG TRP A 22 -4.031 -4.113 3.856 1.00 52.35 C ATOM 264 CD1 TRP A 22 -4.571 -3.243 4.753 1.00 25.22 C ATOM 265 CD2 TRP A 22 -2.762 -3.567 3.477 1.00 54.21 C ATOM 266 NE1 TRP A 22 -3.716 -2.188 4.963 1.00 45.13 N ATOM 267 CE2 TRP A 22 -2.598 -2.364 4.189 1.00 54.22 C ATOM 268 CE3 TRP A 22 -1.747 -3.979 2.606 1.00 13.35 C ATOM 269 CZ2 TRP A 22 -1.461 -1.568 4.055 1.00 45.04 C ATOM 270 CZ3 TRP A 22 -0.622 -3.191 2.474 1.00 40.31 C ATOM 271 CH2 TRP A 22 -0.487 -1.995 3.194 1.00 41.23 C ATOM 0 H TRP A 22 -4.377 -3.788 0.774 1.00 42.14 H new ATOM 0 HA TRP A 22 -5.787 -6.130 1.678 1.00 35.11 H new ATOM 0 HB2 TRP A 22 -5.379 -5.736 4.081 1.00 13.41 H new ATOM 0 HB3 TRP A 22 -3.885 -6.144 3.261 1.00 13.41 H new ATOM 0 HD1 TRP A 22 -5.532 -3.364 5.230 1.00 25.22 H new ATOM 0 HE1 TRP A 22 -3.885 -1.403 5.592 1.00 45.13 H new ATOM 0 HE3 TRP A 22 -1.843 -4.898 2.047 1.00 13.35 H new ATOM 0 HZ2 TRP A 22 -1.353 -0.648 4.610 1.00 45.04 H new ATOM 0 HZ3 TRP A 22 0.168 -3.500 1.805 1.00 40.31 H new ATOM 0 HH2 TRP A 22 0.404 -1.399 3.066 1.00 41.23 H new ATOM 282 N ALA A 23 -7.658 -4.626 2.472 1.00 40.02 N ATOM 283 CA ALA A 23 -8.800 -3.736 2.646 1.00 23.14 C ATOM 284 C ALA A 23 -8.551 -2.774 3.801 1.00 40.23 C ATOM 285 O ALA A 23 -8.159 -3.191 4.891 1.00 65.51 O ATOM 286 CB ALA A 23 -10.068 -4.542 2.887 1.00 62.12 C ATOM 0 H ALA A 23 -7.862 -5.613 2.628 1.00 40.02 H new ATOM 0 HA ALA A 23 -8.930 -3.154 1.734 1.00 23.14 H new ATOM 0 HB1 ALA A 23 -10.912 -3.864 3.015 1.00 62.12 H new ATOM 0 HB2 ALA A 23 -10.253 -5.194 2.033 1.00 62.12 H new ATOM 0 HB3 ALA A 23 -9.949 -5.147 3.786 1.00 62.12 H new ATOM 292 N CYS A 24 -8.761 -1.485 3.558 1.00 64.21 N ATOM 293 CA CYS A 24 -8.534 -0.477 4.588 1.00 61.44 C ATOM 294 C CYS A 24 -9.607 0.606 4.571 1.00 34.33 C ATOM 295 O CYS A 24 -10.355 0.745 3.602 1.00 41.03 O ATOM 296 CB CYS A 24 -7.158 0.164 4.397 1.00 73.34 C ATOM 297 SG CYS A 24 -7.084 1.380 3.039 1.00 24.15 S ATOM 0 H CYS A 24 -9.085 -1.115 2.665 1.00 64.21 H new ATOM 0 HA CYS A 24 -8.580 -0.980 5.554 1.00 61.44 H new ATOM 0 HB2 CYS A 24 -6.866 0.654 5.326 1.00 73.34 H new ATOM 0 HB3 CYS A 24 -6.426 -0.621 4.207 1.00 73.34 H new ATOM 302 N SER A 25 -9.653 1.382 5.646 1.00 3.20 N ATOM 303 CA SER A 25 -10.605 2.478 5.767 1.00 51.03 C ATOM 304 C SER A 25 -9.895 3.820 5.591 1.00 31.20 C ATOM 305 O SER A 25 -10.527 4.834 5.296 1.00 32.43 O ATOM 306 CB SER A 25 -11.304 2.429 7.127 1.00 15.10 C ATOM 307 OG SER A 25 -10.364 2.472 8.186 1.00 1.40 O ATOM 0 H SER A 25 -9.037 1.271 6.452 1.00 3.20 H new ATOM 0 HA SER A 25 -11.355 2.372 4.983 1.00 51.03 H new ATOM 0 HB2 SER A 25 -11.994 3.268 7.215 1.00 15.10 H new ATOM 0 HB3 SER A 25 -11.898 1.518 7.201 1.00 15.10 H new ATOM 0 HG SER A 25 -10.836 2.441 9.044 1.00 1.40 H new ATOM 313 N GLY A 26 -8.574 3.814 5.771 1.00 62.31 N ATOM 314 CA GLY A 26 -7.794 5.030 5.627 1.00 44.12 C ATOM 315 C GLY A 26 -6.771 5.199 6.735 1.00 51.05 C ATOM 316 O GLY A 26 -7.096 5.685 7.818 1.00 63.42 O ATOM 0 H GLY A 26 -8.031 2.985 6.014 1.00 62.31 H new ATOM 0 HA2 GLY A 26 -7.283 5.018 4.664 1.00 44.12 H new ATOM 0 HA3 GLY A 26 -8.464 5.889 5.622 1.00 44.12 H new ATOM 320 N CYS A 27 -5.529 4.799 6.464 1.00 54.23 N ATOM 321 CA CYS A 27 -4.455 4.914 7.450 1.00 55.33 C ATOM 322 C CYS A 27 -4.331 6.348 7.957 1.00 41.14 C ATOM 323 O CYS A 27 -4.972 7.242 7.365 1.00 33.40 O ATOM 324 CB CYS A 27 -3.122 4.460 6.854 1.00 43.44 C ATOM 325 SG CYS A 27 -2.826 2.663 6.949 1.00 31.43 S ATOM 326 OXT CYS A 27 -3.595 6.565 8.942 1.00 33.34 O ATOM 0 H CYS A 27 -5.242 4.394 5.573 1.00 54.23 H new ATOM 0 HA CYS A 27 -4.706 4.266 8.290 1.00 55.33 H new ATOM 0 HB2 CYS A 27 -3.082 4.768 5.809 1.00 43.44 H new ATOM 0 HB3 CYS A 27 -2.313 4.977 7.370 1.00 43.44 H new