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 -24:sc= 0.0229 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.739 K(o=-0.74,f=-6.5!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 17 ASN : amide:sc= -5.69! C(o=-5.7!,f=-10!) USER MOD Single : A 20 ASN : amide:sc= -1.3 K(o=-1.3,f=0.19!) 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 10.693 2.927 -3.367 1.00 54.52 N ATOM 16 CA THR A 2 10.407 3.409 -2.022 1.00 3.41 C ATOM 17 C THR A 2 9.110 2.805 -1.491 1.00 22.33 C ATOM 18 O THR A 2 8.273 2.334 -2.261 1.00 43.23 O ATOM 19 CB THR A 2 10.312 4.936 -2.013 1.00 51.54 C ATOM 20 OG1 THR A 2 9.234 5.392 -2.841 1.00 14.21 O ATOM 21 CG2 THR A 2 11.595 5.560 -2.518 1.00 45.02 C ATOM 0 HA THR A 2 11.225 3.099 -1.372 1.00 3.41 H new ATOM 0 HB THR A 2 10.134 5.237 -0.981 1.00 51.54 H new ATOM 0 HG1 THR A 2 9.029 4.711 -3.515 1.00 14.21 H new ATOM 0 HG21 THR A 2 11.502 6.646 -2.502 1.00 45.02 H new ATOM 0 HG22 THR A 2 12.424 5.257 -1.878 1.00 45.02 H new ATOM 0 HG23 THR A 2 11.784 5.227 -3.538 1.00 45.02 H new ATOM 28 N CYS A 3 8.950 2.824 -0.172 1.00 63.12 N ATOM 29 CA CYS A 3 7.755 2.279 0.461 1.00 2.01 C ATOM 30 C CYS A 3 7.197 3.248 1.499 1.00 71.34 C ATOM 31 O CYS A 3 7.914 3.697 2.392 1.00 61.42 O ATOM 32 CB CYS A 3 8.068 0.933 1.117 1.00 13.14 C ATOM 33 SG CYS A 3 7.964 -0.493 -0.014 1.00 31.45 S ATOM 0 H CYS A 3 9.633 3.211 0.479 1.00 63.12 H new ATOM 0 HA CYS A 3 7.001 2.131 -0.312 1.00 2.01 H new ATOM 0 HB2 CYS A 3 9.071 0.973 1.541 1.00 13.14 H new ATOM 0 HB3 CYS A 3 7.377 0.776 1.946 1.00 13.14 H new ATOM 38 N VAL A 4 5.912 3.565 1.374 1.00 13.24 N ATOM 39 CA VAL A 4 5.255 4.480 2.300 1.00 65.34 C ATOM 40 C VAL A 4 4.421 3.722 3.326 1.00 33.52 C ATOM 41 O VAL A 4 4.244 2.509 3.224 1.00 52.22 O ATOM 42 CB VAL A 4 4.350 5.483 1.559 1.00 40.01 C ATOM 43 CG1 VAL A 4 5.165 6.327 0.593 1.00 1.52 C ATOM 44 CG2 VAL A 4 3.227 4.758 0.831 1.00 64.33 C ATOM 0 H VAL A 4 5.305 3.201 0.640 1.00 13.24 H new ATOM 0 HA VAL A 4 6.046 5.028 2.812 1.00 65.34 H new ATOM 0 HB VAL A 4 3.901 6.149 2.296 1.00 40.01 H new ATOM 0 HG11 VAL A 4 4.508 7.029 0.080 1.00 1.52 H new ATOM 0 HG12 VAL A 4 5.926 6.879 1.145 1.00 1.52 H new ATOM 0 HG13 VAL A 4 5.647 5.679 -0.139 1.00 1.52 H new ATOM 0 HG21 VAL A 4 2.600 5.484 0.314 1.00 64.33 H new ATOM 0 HG22 VAL A 4 3.652 4.064 0.105 1.00 64.33 H new ATOM 0 HG23 VAL A 4 2.624 4.205 1.551 1.00 64.33 H new ATOM 54 N SER A 5 3.909 4.447 4.317 1.00 60.31 N ATOM 55 CA SER A 5 3.091 3.845 5.363 1.00 4.30 C ATOM 56 C SER A 5 1.898 3.104 4.766 1.00 14.24 C ATOM 57 O SER A 5 1.775 1.888 4.914 1.00 44.05 O ATOM 58 CB SER A 5 2.603 4.919 6.338 1.00 14.31 C ATOM 59 OG SER A 5 3.500 5.065 7.425 1.00 41.13 O ATOM 0 H SER A 5 4.047 5.453 4.417 1.00 60.31 H new ATOM 0 HA SER A 5 3.708 3.126 5.902 1.00 4.30 H new ATOM 0 HB2 SER A 5 2.502 5.870 5.816 1.00 14.31 H new ATOM 0 HB3 SER A 5 1.614 4.654 6.711 1.00 14.31 H new ATOM 0 HG SER A 5 3.167 5.758 8.033 1.00 41.13 H new ATOM 65 N CYS A 6 1.021 3.844 4.094 1.00 32.21 N ATOM 66 CA CYS A 6 -0.162 3.253 3.481 1.00 42.02 C ATOM 67 C CYS A 6 -0.552 3.993 2.205 1.00 45.21 C ATOM 68 O CYS A 6 -0.681 5.218 2.204 1.00 20.12 O ATOM 69 CB CYS A 6 -1.341 3.293 4.452 1.00 35.33 C ATOM 70 SG CYS A 6 -1.072 2.417 6.024 1.00 13.32 S ATOM 0 H CYS A 6 1.108 4.852 3.961 1.00 32.21 H new ATOM 0 HA CYS A 6 0.081 2.220 3.233 1.00 42.02 H new ATOM 0 HB2 CYS A 6 -1.578 4.334 4.670 1.00 35.33 H new ATOM 0 HB3 CYS A 6 -2.213 2.864 3.959 1.00 35.33 H new ATOM 75 N VAL A 7 -0.768 3.243 1.132 1.00 33.53 N ATOM 76 CA VAL A 7 -1.180 3.831 -0.137 1.00 14.42 C ATOM 77 C VAL A 7 -2.593 3.375 -0.480 1.00 40.04 C ATOM 78 O VAL A 7 -2.859 2.180 -0.579 1.00 61.23 O ATOM 79 CB VAL A 7 -0.228 3.447 -1.286 1.00 60.14 C ATOM 80 CG1 VAL A 7 1.042 4.283 -1.234 1.00 14.42 C ATOM 81 CG2 VAL A 7 0.100 1.962 -1.237 1.00 5.12 C ATOM 0 H VAL A 7 -0.665 2.228 1.114 1.00 33.53 H new ATOM 0 HA VAL A 7 -1.149 4.915 -0.023 1.00 14.42 H new ATOM 0 HB VAL A 7 -0.731 3.653 -2.231 1.00 60.14 H new ATOM 0 HG11 VAL A 7 1.700 3.996 -2.054 1.00 14.42 H new ATOM 0 HG12 VAL A 7 0.787 5.339 -1.326 1.00 14.42 H new ATOM 0 HG13 VAL A 7 1.550 4.114 -0.285 1.00 14.42 H new ATOM 0 HG21 VAL A 7 0.773 1.711 -2.057 1.00 5.12 H new ATOM 0 HG22 VAL A 7 0.581 1.727 -0.287 1.00 5.12 H new ATOM 0 HG23 VAL A 7 -0.819 1.383 -1.332 1.00 5.12 H new ATOM 91 N ASN A 8 -3.500 4.330 -0.639 1.00 0.12 N ATOM 92 CA ASN A 8 -4.889 4.011 -0.946 1.00 51.24 C ATOM 93 C ASN A 8 -5.076 3.666 -2.419 1.00 42.14 C ATOM 94 O ASN A 8 -4.404 4.214 -3.292 1.00 74.14 O ATOM 95 CB ASN A 8 -5.798 5.179 -0.560 1.00 60.12 C ATOM 96 CG ASN A 8 -7.232 4.745 -0.333 1.00 44.22 C ATOM 97 OD1 ASN A 8 -7.873 4.184 -1.221 1.00 20.30 O ATOM 98 ND2 ASN A 8 -7.744 5.004 0.864 1.00 73.34 N ATOM 0 H ASN A 8 -3.301 5.327 -0.561 1.00 0.12 H new ATOM 0 HA ASN A 8 -5.163 3.133 -0.361 1.00 51.24 H new ATOM 0 HB2 ASN A 8 -5.416 5.649 0.346 1.00 60.12 H new ATOM 0 HB3 ASN A 8 -5.770 5.933 -1.347 1.00 60.12 H new ATOM 0 HD21 ASN A 8 -8.705 4.736 1.077 1.00 73.34 H new ATOM 0 HD22 ASN A 8 -7.177 5.471 1.571 1.00 73.34 H new ATOM 105 N PHE A 9 -6.004 2.751 -2.679 1.00 73.43 N ATOM 106 CA PHE A 9 -6.306 2.315 -4.036 1.00 44.04 C ATOM 107 C PHE A 9 -7.808 2.112 -4.205 1.00 73.34 C ATOM 108 O PHE A 9 -8.444 1.414 -3.411 1.00 75.11 O ATOM 109 CB PHE A 9 -5.567 1.016 -4.357 1.00 60.44 C ATOM 110 CG PHE A 9 -4.071 1.141 -4.300 1.00 4.02 C ATOM 111 CD1 PHE A 9 -3.427 2.204 -4.912 1.00 14.14 C ATOM 112 CD2 PHE A 9 -3.309 0.193 -3.635 1.00 22.10 C ATOM 113 CE1 PHE A 9 -2.051 2.320 -4.862 1.00 2.11 C ATOM 114 CE2 PHE A 9 -1.933 0.303 -3.583 1.00 23.30 C ATOM 115 CZ PHE A 9 -1.303 1.368 -4.196 1.00 13.52 C ATOM 0 H PHE A 9 -6.564 2.294 -1.960 1.00 73.43 H new ATOM 0 HA PHE A 9 -5.973 3.089 -4.727 1.00 44.04 H new ATOM 0 HB2 PHE A 9 -5.885 0.245 -3.655 1.00 60.44 H new ATOM 0 HB3 PHE A 9 -5.857 0.680 -5.353 1.00 60.44 H new ATOM 0 HD1 PHE A 9 -4.007 2.951 -5.434 1.00 14.14 H new ATOM 0 HD2 PHE A 9 -3.797 -0.641 -3.152 1.00 22.10 H new ATOM 0 HE1 PHE A 9 -1.561 3.154 -5.343 1.00 2.11 H new ATOM 0 HE2 PHE A 9 -1.350 -0.443 -3.063 1.00 23.30 H new ATOM 0 HZ PHE A 9 -0.227 1.457 -4.155 1.00 13.52 H new ATOM 125 N GLY A 10 -8.371 2.730 -5.238 1.00 63.25 N ATOM 126 CA GLY A 10 -9.794 2.609 -5.489 1.00 63.42 C ATOM 127 C GLY A 10 -10.636 3.151 -4.349 1.00 2.11 C ATOM 128 O GLY A 10 -11.826 2.854 -4.254 1.00 22.23 O ATOM 0 H GLY A 10 -7.866 3.313 -5.906 1.00 63.25 H new ATOM 0 HA2 GLY A 10 -10.044 3.143 -6.406 1.00 63.42 H new ATOM 0 HA3 GLY A 10 -10.042 1.560 -5.653 1.00 63.42 H new ATOM 132 N ASN A 11 -10.018 3.949 -3.480 1.00 61.54 N ATOM 133 CA ASN A 11 -10.721 4.531 -2.343 1.00 43.32 C ATOM 134 C ASN A 11 -11.346 3.443 -1.474 1.00 2.44 C ATOM 135 O ASN A 11 -12.521 3.520 -1.114 1.00 40.15 O ATOM 136 CB ASN A 11 -11.801 5.500 -2.827 1.00 11.02 C ATOM 137 CG ASN A 11 -12.034 6.639 -1.855 1.00 20.50 C ATOM 138 OD1 ASN A 11 -12.226 6.421 -0.658 1.00 62.45 O ATOM 139 ND2 ASN A 11 -12.018 7.865 -2.364 1.00 24.15 N ATOM 0 H ASN A 11 -9.033 4.206 -3.543 1.00 61.54 H new ATOM 0 HA ASN A 11 -9.996 5.078 -1.740 1.00 43.32 H new ATOM 0 HB2 ASN A 11 -11.512 5.907 -3.796 1.00 11.02 H new ATOM 0 HB3 ASN A 11 -12.734 4.956 -2.975 1.00 11.02 H new ATOM 0 HD21 ASN A 11 -12.168 8.671 -1.757 1.00 24.15 H new ATOM 0 HD22 ASN A 11 -11.855 8.001 -3.362 1.00 24.15 H new ATOM 146 N GLY A 12 -10.554 2.428 -1.142 1.00 65.23 N ATOM 147 CA GLY A 12 -11.053 1.341 -0.321 1.00 74.33 C ATOM 148 C GLY A 12 -9.961 0.388 0.128 1.00 74.42 C ATOM 149 O GLY A 12 -10.001 -0.125 1.247 1.00 5.05 O ATOM 0 H GLY A 12 -9.578 2.339 -1.426 1.00 65.23 H new ATOM 0 HA2 GLY A 12 -11.550 1.754 0.556 1.00 74.33 H new ATOM 0 HA3 GLY A 12 -11.805 0.785 -0.881 1.00 74.33 H new ATOM 153 N PHE A 13 -8.985 0.145 -0.742 1.00 41.41 N ATOM 154 CA PHE A 13 -7.887 -0.761 -0.417 1.00 41.35 C ATOM 155 C PHE A 13 -6.600 0.009 -0.149 1.00 53.43 C ATOM 156 O PHE A 13 -6.422 1.127 -0.627 1.00 61.21 O ATOM 157 CB PHE A 13 -7.669 -1.760 -1.554 1.00 34.50 C ATOM 158 CG PHE A 13 -8.661 -2.888 -1.560 1.00 3.15 C ATOM 159 CD1 PHE A 13 -9.897 -2.737 -2.167 1.00 43.21 C ATOM 160 CD2 PHE A 13 -8.357 -4.099 -0.958 1.00 64.24 C ATOM 161 CE1 PHE A 13 -10.811 -3.774 -2.175 1.00 12.42 C ATOM 162 CE2 PHE A 13 -9.267 -5.139 -0.962 1.00 22.24 C ATOM 163 CZ PHE A 13 -10.497 -4.975 -1.572 1.00 74.34 C ATOM 0 H PHE A 13 -8.931 0.560 -1.672 1.00 41.41 H new ATOM 0 HA PHE A 13 -8.157 -1.303 0.489 1.00 41.35 H new ATOM 0 HB2 PHE A 13 -7.725 -1.232 -2.506 1.00 34.50 H new ATOM 0 HB3 PHE A 13 -6.663 -2.172 -1.477 1.00 34.50 H new ATOM 0 HD1 PHE A 13 -10.149 -1.799 -2.639 1.00 43.21 H new ATOM 0 HD2 PHE A 13 -7.398 -4.231 -0.480 1.00 64.24 H new ATOM 0 HE1 PHE A 13 -11.771 -3.644 -2.653 1.00 12.42 H new ATOM 0 HE2 PHE A 13 -9.018 -6.078 -0.490 1.00 22.24 H new ATOM 0 HZ PHE A 13 -11.211 -5.785 -1.577 1.00 74.34 H new ATOM 173 N CYS A 14 -5.701 -0.601 0.616 1.00 60.25 N ATOM 174 CA CYS A 14 -4.424 0.021 0.942 1.00 43.32 C ATOM 175 C CYS A 14 -3.264 -0.841 0.463 1.00 73.22 C ATOM 176 O CYS A 14 -3.421 -2.041 0.227 1.00 44.02 O ATOM 177 CB CYS A 14 -4.302 0.253 2.450 1.00 15.11 C ATOM 178 SG CYS A 14 -5.048 1.809 3.026 1.00 34.32 S ATOM 0 H CYS A 14 -5.834 -1.527 1.022 1.00 60.25 H new ATOM 0 HA CYS A 14 -4.384 0.983 0.431 1.00 43.32 H new ATOM 0 HB2 CYS A 14 -4.773 -0.579 2.974 1.00 15.11 H new ATOM 0 HB3 CYS A 14 -3.247 0.245 2.724 1.00 15.11 H new ATOM 183 N GLY A 15 -2.099 -0.220 0.328 1.00 71.54 N ATOM 184 CA GLY A 15 -0.922 -0.937 -0.118 1.00 60.24 C ATOM 185 C GLY A 15 0.319 -0.533 0.649 1.00 12.54 C ATOM 186 O GLY A 15 0.432 0.603 1.111 1.00 2.15 O ATOM 0 H GLY A 15 -1.949 0.770 0.520 1.00 71.54 H new ATOM 0 HA2 GLY A 15 -1.086 -2.008 -0.002 1.00 60.24 H new ATOM 0 HA3 GLY A 15 -0.767 -0.751 -1.181 1.00 60.24 H new ATOM 190 N ASP A 16 1.253 -1.464 0.786 1.00 31.14 N ATOM 191 CA ASP A 16 2.497 -1.206 1.499 1.00 63.32 C ATOM 192 C ASP A 16 3.545 -0.592 0.572 1.00 33.45 C ATOM 193 O ASP A 16 4.624 -0.201 1.014 1.00 31.24 O ATOM 194 CB ASP A 16 3.038 -2.510 2.087 1.00 42.11 C ATOM 195 CG ASP A 16 3.554 -3.450 1.012 1.00 43.11 C ATOM 196 OD1 ASP A 16 3.229 -3.225 -0.176 1.00 23.10 O ATOM 197 OD2 ASP A 16 4.290 -4.397 1.351 1.00 55.53 O ATOM 0 H ASP A 16 1.172 -2.409 0.411 1.00 31.14 H new ATOM 0 HA ASP A 16 2.288 -0.498 2.301 1.00 63.32 H new ATOM 0 HB2 ASP A 16 3.842 -2.285 2.788 1.00 42.11 H new ATOM 0 HB3 ASP A 16 2.250 -3.006 2.654 1.00 42.11 H new ATOM 202 N ASN A 17 3.227 -0.533 -0.721 1.00 51.34 N ATOM 203 CA ASN A 17 4.147 0.006 -1.716 1.00 73.31 C ATOM 204 C ASN A 17 5.356 -0.914 -1.891 1.00 3.53 C ATOM 205 O ASN A 17 6.333 -0.549 -2.543 1.00 33.12 O ATOM 206 CB ASN A 17 4.606 1.415 -1.326 1.00 2.34 C ATOM 207 CG ASN A 17 3.826 2.496 -2.049 1.00 61.22 C ATOM 208 OD1 ASN A 17 2.715 2.263 -2.527 1.00 65.31 O ATOM 209 ND2 ASN A 17 4.404 3.688 -2.132 1.00 22.15 N ATOM 0 H ASN A 17 2.337 -0.853 -1.102 1.00 51.34 H new ATOM 0 HA ASN A 17 3.616 0.066 -2.666 1.00 73.31 H new ATOM 0 HB2 ASN A 17 4.493 1.547 -0.250 1.00 2.34 H new ATOM 0 HB3 ASN A 17 5.667 1.524 -1.551 1.00 2.34 H new ATOM 0 HD21 ASN A 17 3.926 4.455 -2.606 1.00 22.15 H new ATOM 0 HD22 ASN A 17 5.326 3.837 -1.722 1.00 22.15 H new ATOM 216 N CYS A 18 5.280 -2.111 -1.306 1.00 22.43 N ATOM 217 CA CYS A 18 6.361 -3.082 -1.401 1.00 55.24 C ATOM 218 C CYS A 18 5.864 -4.389 -2.023 1.00 72.42 C ATOM 219 O CYS A 18 6.651 -5.300 -2.282 1.00 52.33 O ATOM 220 CB CYS A 18 6.944 -3.361 -0.014 1.00 22.23 C ATOM 221 SG CYS A 18 7.014 -1.909 1.088 1.00 34.24 S ATOM 0 H CYS A 18 4.478 -2.427 -0.761 1.00 22.43 H new ATOM 0 HA CYS A 18 7.138 -2.664 -2.041 1.00 55.24 H new ATOM 0 HB2 CYS A 18 6.348 -4.137 0.467 1.00 22.23 H new ATOM 0 HB3 CYS A 18 7.951 -3.760 -0.132 1.00 22.23 H new ATOM 226 N GLY A 19 4.554 -4.476 -2.259 1.00 52.03 N ATOM 227 CA GLY A 19 3.981 -5.674 -2.843 1.00 40.22 C ATOM 228 C GLY A 19 2.843 -6.252 -2.016 1.00 14.24 C ATOM 229 O GLY A 19 2.456 -7.404 -2.208 1.00 53.22 O ATOM 0 H GLY A 19 3.882 -3.736 -2.055 1.00 52.03 H new ATOM 0 HA2 GLY A 19 3.615 -5.445 -3.844 1.00 40.22 H new ATOM 0 HA3 GLY A 19 4.761 -6.427 -2.953 1.00 40.22 H new ATOM 233 N ASN A 20 2.308 -5.456 -1.090 1.00 31.52 N ATOM 234 CA ASN A 20 1.212 -5.909 -0.237 1.00 52.05 C ATOM 235 C ASN A 20 -0.063 -5.113 -0.499 1.00 15.02 C ATOM 236 O ASN A 20 -0.015 -3.916 -0.783 1.00 62.53 O ATOM 237 CB ASN A 20 1.596 -5.784 1.238 1.00 20.34 C ATOM 238 CG ASN A 20 0.725 -6.639 2.137 1.00 4.32 C ATOM 239 OD1 ASN A 20 -0.005 -6.125 2.984 1.00 60.23 O ATOM 240 ND2 ASN A 20 0.799 -7.952 1.957 1.00 51.23 N ATOM 0 H ASN A 20 2.615 -4.499 -0.913 1.00 31.52 H new ATOM 0 HA ASN A 20 1.022 -6.955 -0.476 1.00 52.05 H new ATOM 0 HB2 ASN A 20 2.639 -6.074 1.365 1.00 20.34 H new ATOM 0 HB3 ASN A 20 1.516 -4.741 1.544 1.00 20.34 H new ATOM 0 HD21 ASN A 20 0.237 -8.578 2.533 1.00 51.23 H new ATOM 0 HD22 ASN A 20 1.418 -8.335 1.242 1.00 51.23 H new ATOM 247 N SER A 21 -1.201 -5.789 -0.390 1.00 42.02 N ATOM 248 CA SER A 21 -2.498 -5.157 -0.601 1.00 51.05 C ATOM 249 C SER A 21 -3.514 -5.691 0.404 1.00 63.33 C ATOM 250 O SER A 21 -3.564 -6.892 0.667 1.00 71.41 O ATOM 251 CB SER A 21 -2.983 -5.400 -2.029 1.00 40.11 C ATOM 252 OG SER A 21 -3.639 -6.651 -2.142 1.00 51.33 O ATOM 0 H SER A 21 -1.251 -6.780 -0.155 1.00 42.02 H new ATOM 0 HA SER A 21 -2.391 -4.083 -0.451 1.00 51.05 H new ATOM 0 HB2 SER A 21 -3.663 -4.602 -2.325 1.00 40.11 H new ATOM 0 HB3 SER A 21 -2.136 -5.368 -2.714 1.00 40.11 H new ATOM 0 HG SER A 21 -3.940 -6.780 -3.066 1.00 51.33 H new ATOM 258 N TRP A 22 -4.308 -4.794 0.979 1.00 33.14 N ATOM 259 CA TRP A 22 -5.302 -5.192 1.971 1.00 41.43 C ATOM 260 C TRP A 22 -6.415 -4.153 2.092 1.00 0.51 C ATOM 261 O TRP A 22 -6.185 -2.960 1.906 1.00 51.13 O ATOM 262 CB TRP A 22 -4.623 -5.375 3.325 1.00 54.12 C ATOM 263 CG TRP A 22 -4.006 -4.112 3.831 1.00 33.30 C ATOM 264 CD1 TRP A 22 -4.544 -3.254 4.742 1.00 13.13 C ATOM 265 CD2 TRP A 22 -2.747 -3.551 3.441 1.00 63.33 C ATOM 266 NE1 TRP A 22 -3.696 -2.192 4.949 1.00 3.42 N ATOM 267 CE2 TRP A 22 -2.585 -2.352 4.161 1.00 20.12 C ATOM 268 CE3 TRP A 22 -1.739 -3.946 2.555 1.00 73.21 C ATOM 269 CZ2 TRP A 22 -1.459 -1.544 4.021 1.00 53.12 C ATOM 270 CZ3 TRP A 22 -0.623 -3.146 2.417 1.00 12.41 C ATOM 271 CH2 TRP A 22 -0.489 -1.956 3.146 1.00 45.22 C ATOM 0 H TRP A 22 -4.284 -3.794 0.778 1.00 33.14 H new ATOM 0 HA TRP A 22 -5.750 -6.131 1.647 1.00 41.43 H new ATOM 0 HB2 TRP A 22 -5.355 -5.734 4.049 1.00 54.12 H new ATOM 0 HB3 TRP A 22 -3.854 -6.143 3.241 1.00 54.12 H new ATOM 0 HD1 TRP A 22 -5.498 -3.388 5.230 1.00 13.13 H new ATOM 0 HE1 TRP A 22 -3.865 -1.413 5.585 1.00 3.42 H new ATOM 0 HE3 TRP A 22 -1.833 -4.861 1.989 1.00 73.21 H new ATOM 0 HZ2 TRP A 22 -1.355 -0.627 4.582 1.00 53.12 H new ATOM 0 HZ3 TRP A 22 0.161 -3.442 1.735 1.00 12.41 H new ATOM 0 HH2 TRP A 22 0.397 -1.352 3.015 1.00 45.22 H new ATOM 282 N ALA A 23 -7.618 -4.616 2.421 1.00 60.22 N ATOM 283 CA ALA A 23 -8.759 -3.723 2.582 1.00 74.43 C ATOM 284 C ALA A 23 -8.534 -2.782 3.761 1.00 61.14 C ATOM 285 O ALA A 23 -8.174 -3.220 4.853 1.00 2.30 O ATOM 286 CB ALA A 23 -10.037 -4.525 2.778 1.00 0.33 C ATOM 0 H ALA A 23 -7.826 -5.602 2.581 1.00 60.22 H new ATOM 0 HA ALA A 23 -8.862 -3.125 1.677 1.00 74.43 H new ATOM 0 HB1 ALA A 23 -10.880 -3.844 2.897 1.00 0.33 H new ATOM 0 HB2 ALA A 23 -10.204 -5.161 1.909 1.00 0.33 H new ATOM 0 HB3 ALA A 23 -9.944 -5.146 3.669 1.00 0.33 H new ATOM 292 N CYS A 24 -8.732 -1.488 3.533 1.00 35.21 N ATOM 293 CA CYS A 24 -8.530 -0.497 4.585 1.00 42.33 C ATOM 294 C CYS A 24 -9.597 0.590 4.554 1.00 11.44 C ATOM 295 O CYS A 24 -10.317 0.747 3.568 1.00 52.21 O ATOM 296 CB CYS A 24 -7.145 0.140 4.445 1.00 20.25 C ATOM 297 SG CYS A 24 -7.027 1.381 3.112 1.00 60.24 S ATOM 0 H CYS A 24 -9.030 -1.103 2.637 1.00 35.21 H new ATOM 0 HA CYS A 24 -8.606 -1.014 5.541 1.00 42.33 H new ATOM 0 HB2 CYS A 24 -6.876 0.611 5.390 1.00 20.25 H new ATOM 0 HB3 CYS A 24 -6.412 -0.646 4.261 1.00 20.25 H new ATOM 302 N SER A 25 -9.672 1.351 5.640 1.00 33.22 N ATOM 303 CA SER A 25 -10.625 2.446 5.750 1.00 4.30 C ATOM 304 C SER A 25 -9.912 3.789 5.584 1.00 31.30 C ATOM 305 O SER A 25 -10.541 4.804 5.286 1.00 5.31 O ATOM 306 CB SER A 25 -11.342 2.396 7.100 1.00 11.14 C ATOM 307 OG SER A 25 -12.697 2.792 6.974 1.00 2.12 O ATOM 0 H SER A 25 -9.080 1.227 6.461 1.00 33.22 H new ATOM 0 HA SER A 25 -11.365 2.340 4.957 1.00 4.30 H new ATOM 0 HB2 SER A 25 -11.292 1.385 7.505 1.00 11.14 H new ATOM 0 HB3 SER A 25 -10.834 3.049 7.809 1.00 11.14 H new ATOM 0 HG SER A 25 -13.133 2.750 7.851 1.00 2.12 H new ATOM 313 N GLY A 26 -8.593 3.781 5.777 1.00 71.44 N ATOM 314 CA GLY A 26 -7.811 4.997 5.644 1.00 13.03 C ATOM 315 C GLY A 26 -6.801 5.164 6.764 1.00 73.12 C ATOM 316 O GLY A 26 -7.140 5.639 7.847 1.00 52.24 O ATOM 0 H GLY A 26 -8.053 2.951 6.023 1.00 71.44 H new ATOM 0 HA2 GLY A 26 -7.289 4.987 4.687 1.00 13.03 H new ATOM 0 HA3 GLY A 26 -8.481 5.857 5.632 1.00 13.03 H new ATOM 320 N CYS A 27 -5.553 4.773 6.503 1.00 0.00 N ATOM 321 CA CYS A 27 -4.492 4.886 7.502 1.00 12.02 C ATOM 322 C CYS A 27 -4.382 6.316 8.024 1.00 33.22 C ATOM 323 O CYS A 27 -3.977 7.201 7.241 1.00 21.54 O ATOM 324 CB CYS A 27 -3.148 4.447 6.915 1.00 73.51 C ATOM 325 SG CYS A 27 -2.842 2.650 6.995 1.00 13.44 S ATOM 326 OXT CYS A 27 -4.704 6.539 9.209 1.00 35.79 O ATOM 0 H CYS A 27 -5.254 4.377 5.612 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.749 4.229 8.333 1.00 12.02 H new ATOM 0 HB2 CYS A 27 -3.099 4.766 5.874 1.00 73.51 H new ATOM 0 HB3 CYS A 27 -2.348 4.964 7.445 1.00 73.51 H new