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= 0.00465 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.724 K(o=-0.72,f=-6!) USER MOD Single : A 11 ASN : amide:sc=-0.00235 X(o=-0.0023,f=0) USER MOD Single : A 17 ASN : amide:sc= -2.93 K(o=-2.9,f=-2.3!) USER MOD Single : A 20 ASN : amide:sc= -2.11 X(o=-2.1,f=-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 10.865 2.978 -3.339 1.00 32.41 N ATOM 16 CA THR A 2 10.537 3.490 -2.014 1.00 43.22 C ATOM 17 C THR A 2 9.193 2.948 -1.539 1.00 62.31 C ATOM 18 O THR A 2 8.314 2.645 -2.345 1.00 13.30 O ATOM 19 CB THR A 2 10.505 5.019 -2.029 1.00 31.24 C ATOM 20 OG1 THR A 2 9.420 5.507 -2.831 1.00 20.34 O ATOM 21 CG2 THR A 2 11.795 5.583 -2.585 1.00 52.44 C ATOM 0 HA THR A 2 11.309 3.156 -1.321 1.00 43.22 H new ATOM 0 HB THR A 2 10.373 5.342 -0.996 1.00 31.24 H new ATOM 0 HG1 THR A 2 9.222 4.861 -3.541 1.00 20.34 H new ATOM 0 HG21 THR A 2 11.746 6.672 -2.585 1.00 52.44 H new ATOM 0 HG22 THR A 2 12.631 5.257 -1.966 1.00 52.44 H new ATOM 0 HG23 THR A 2 11.938 5.227 -3.605 1.00 52.44 H new ATOM 28 N CYS A 3 9.041 2.827 -0.224 1.00 3.41 N ATOM 29 CA CYS A 3 7.803 2.322 0.359 1.00 54.25 C ATOM 30 C CYS A 3 7.242 3.306 1.383 1.00 64.31 C ATOM 31 O CYS A 3 7.988 3.889 2.170 1.00 31.33 O ATOM 32 CB CYS A 3 8.042 0.961 1.018 1.00 22.34 C ATOM 33 SG CYS A 3 7.932 -0.453 -0.129 1.00 22.13 S ATOM 0 H CYS A 3 9.759 3.072 0.458 1.00 3.41 H new ATOM 0 HA CYS A 3 7.074 2.206 -0.443 1.00 54.25 H new ATOM 0 HB2 CYS A 3 9.028 0.962 1.482 1.00 22.34 H new ATOM 0 HB3 CYS A 3 7.314 0.824 1.817 1.00 22.34 H new ATOM 38 N VAL A 4 5.925 3.486 1.366 1.00 11.43 N ATOM 39 CA VAL A 4 5.265 4.399 2.291 1.00 43.34 C ATOM 40 C VAL A 4 4.435 3.639 3.320 1.00 32.24 C ATOM 41 O VAL A 4 4.264 2.424 3.220 1.00 32.44 O ATOM 42 CB VAL A 4 4.352 5.394 1.547 1.00 44.22 C ATOM 43 CG1 VAL A 4 5.164 6.238 0.577 1.00 3.10 C ATOM 44 CG2 VAL A 4 3.233 4.661 0.821 1.00 11.44 C ATOM 0 H VAL A 4 5.294 3.011 0.721 1.00 11.43 H new ATOM 0 HA VAL A 4 6.054 4.952 2.801 1.00 43.34 H new ATOM 0 HB VAL A 4 3.898 6.059 2.282 1.00 44.22 H new ATOM 0 HG11 VAL A 4 4.504 6.935 0.060 1.00 3.10 H new ATOM 0 HG12 VAL A 4 5.922 6.796 1.127 1.00 3.10 H new ATOM 0 HG13 VAL A 4 5.649 5.589 -0.152 1.00 3.10 H new ATOM 0 HG21 VAL A 4 2.601 5.383 0.303 1.00 11.44 H new ATOM 0 HG22 VAL A 4 3.662 3.968 0.097 1.00 11.44 H new ATOM 0 HG23 VAL A 4 2.633 4.106 1.543 1.00 11.44 H new ATOM 54 N SER A 5 3.919 4.364 4.309 1.00 52.43 N ATOM 55 CA SER A 5 3.104 3.760 5.357 1.00 51.41 C ATOM 56 C SER A 5 1.906 3.026 4.764 1.00 52.02 C ATOM 57 O SER A 5 1.776 1.811 4.911 1.00 43.53 O ATOM 58 CB SER A 5 2.625 4.832 6.338 1.00 31.30 C ATOM 59 OG SER A 5 3.562 5.020 7.387 1.00 42.34 O ATOM 0 H SER A 5 4.051 5.371 4.406 1.00 52.43 H new ATOM 0 HA SER A 5 3.721 3.036 5.890 1.00 51.41 H new ATOM 0 HB2 SER A 5 2.474 5.773 5.808 1.00 31.30 H new ATOM 0 HB3 SER A 5 1.661 4.543 6.755 1.00 31.30 H new ATOM 0 HG SER A 5 3.233 5.711 7.999 1.00 42.34 H new ATOM 65 N CYS A 6 1.031 3.770 4.094 1.00 20.24 N ATOM 66 CA CYS A 6 -0.157 3.186 3.482 1.00 55.34 C ATOM 67 C CYS A 6 -0.541 3.926 2.205 1.00 14.53 C ATOM 68 O CYS A 6 -0.680 5.148 2.204 1.00 24.51 O ATOM 69 CB CYS A 6 -1.337 3.233 4.453 1.00 14.14 C ATOM 70 SG CYS A 6 -1.101 2.296 5.995 1.00 65.11 S ATOM 0 H CYS A 6 1.122 4.777 3.961 1.00 20.24 H new ATOM 0 HA CYS A 6 0.079 2.151 3.236 1.00 55.34 H new ATOM 0 HB2 CYS A 6 -1.539 4.274 4.705 1.00 14.14 H new ATOM 0 HB3 CYS A 6 -2.222 2.850 3.945 1.00 14.14 H new ATOM 75 N VAL A 7 -0.740 3.174 1.128 1.00 15.25 N ATOM 76 CA VAL A 7 -1.143 3.761 -0.144 1.00 24.34 C ATOM 77 C VAL A 7 -2.559 3.318 -0.488 1.00 2.23 C ATOM 78 O VAL A 7 -2.838 2.125 -0.582 1.00 2.30 O ATOM 79 CB VAL A 7 -0.191 3.360 -1.288 1.00 20.14 C ATOM 80 CG1 VAL A 7 1.090 4.181 -1.234 1.00 72.43 C ATOM 81 CG2 VAL A 7 0.117 1.872 -1.234 1.00 64.12 C ATOM 0 H VAL A 7 -0.629 2.160 1.110 1.00 15.25 H new ATOM 0 HA VAL A 7 -1.103 4.845 -0.036 1.00 24.34 H new ATOM 0 HB VAL A 7 -0.688 3.569 -2.235 1.00 20.14 H new ATOM 0 HG11 VAL A 7 1.748 3.882 -2.050 1.00 72.43 H new ATOM 0 HG12 VAL A 7 0.848 5.239 -1.332 1.00 72.43 H new ATOM 0 HG13 VAL A 7 1.592 4.010 -0.282 1.00 72.43 H new ATOM 0 HG21 VAL A 7 0.790 1.610 -2.050 1.00 64.12 H new ATOM 0 HG22 VAL A 7 0.590 1.633 -0.282 1.00 64.12 H new ATOM 0 HG23 VAL A 7 -0.809 1.305 -1.331 1.00 64.12 H new ATOM 91 N ASN A 8 -3.456 4.282 -0.656 1.00 71.23 N ATOM 92 CA ASN A 8 -4.848 3.978 -0.965 1.00 33.52 C ATOM 93 C ASN A 8 -5.035 3.620 -2.436 1.00 55.31 C ATOM 94 O ASN A 8 -4.339 4.137 -3.310 1.00 15.04 O ATOM 95 CB ASN A 8 -5.744 5.161 -0.594 1.00 44.23 C ATOM 96 CG ASN A 8 -7.178 4.742 -0.342 1.00 2.23 C ATOM 97 OD1 ASN A 8 -7.834 4.171 -1.214 1.00 42.44 O ATOM 98 ND2 ASN A 8 -7.673 5.026 0.856 1.00 31.22 N ATOM 0 H ASN A 8 -3.246 5.277 -0.584 1.00 71.23 H new ATOM 0 HA ASN A 8 -5.135 3.109 -0.372 1.00 33.52 H new ATOM 0 HB2 ASN A 8 -5.348 5.647 0.298 1.00 44.23 H new ATOM 0 HB3 ASN A 8 -5.719 5.898 -1.397 1.00 44.23 H new ATOM 0 HD21 ASN A 8 -8.633 4.770 1.085 1.00 31.22 H new ATOM 0 HD22 ASN A 8 -7.093 5.500 1.548 1.00 31.22 H new ATOM 105 N PHE A 9 -5.988 2.731 -2.692 1.00 21.44 N ATOM 106 CA PHE A 9 -6.293 2.288 -4.046 1.00 72.41 C ATOM 107 C PHE A 9 -7.797 2.102 -4.217 1.00 34.14 C ATOM 108 O PHE A 9 -8.441 1.404 -3.430 1.00 53.02 O ATOM 109 CB PHE A 9 -5.570 0.975 -4.354 1.00 72.14 C ATOM 110 CG PHE A 9 -4.073 1.081 -4.292 1.00 12.40 C ATOM 111 CD1 PHE A 9 -3.410 2.119 -4.927 1.00 45.12 C ATOM 112 CD2 PHE A 9 -3.328 0.139 -3.600 1.00 32.22 C ATOM 113 CE1 PHE A 9 -2.033 2.216 -4.873 1.00 51.23 C ATOM 114 CE2 PHE A 9 -1.951 0.231 -3.541 1.00 21.45 C ATOM 115 CZ PHE A 9 -1.302 1.270 -4.179 1.00 31.21 C ATOM 0 H PHE A 9 -6.567 2.300 -1.972 1.00 21.44 H new ATOM 0 HA PHE A 9 -5.949 3.052 -4.743 1.00 72.41 H new ATOM 0 HB2 PHE A 9 -5.901 0.214 -3.647 1.00 72.14 H new ATOM 0 HB3 PHE A 9 -5.860 0.635 -5.348 1.00 72.14 H new ATOM 0 HD1 PHE A 9 -3.976 2.861 -5.470 1.00 45.12 H new ATOM 0 HD2 PHE A 9 -3.830 -0.677 -3.101 1.00 32.22 H new ATOM 0 HE1 PHE A 9 -1.528 3.030 -5.372 1.00 51.23 H new ATOM 0 HE2 PHE A 9 -1.383 -0.509 -2.997 1.00 21.45 H new ATOM 0 HZ PHE A 9 -0.225 1.343 -4.136 1.00 31.21 H new ATOM 125 N GLY A 10 -8.352 2.732 -5.247 1.00 34.41 N ATOM 126 CA GLY A 10 -9.777 2.626 -5.501 1.00 13.44 C ATOM 127 C GLY A 10 -10.617 3.158 -4.354 1.00 1.00 C ATOM 128 O GLY A 10 -11.808 2.861 -4.261 1.00 54.23 O ATOM 0 H GLY A 10 -7.841 3.314 -5.910 1.00 34.41 H new ATOM 0 HA2 GLY A 10 -10.022 3.175 -6.410 1.00 13.44 H new ATOM 0 HA3 GLY A 10 -10.033 1.582 -5.680 1.00 13.44 H new ATOM 132 N ASN A 11 -9.999 3.945 -3.477 1.00 24.24 N ATOM 133 CA ASN A 11 -10.701 4.516 -2.333 1.00 51.02 C ATOM 134 C ASN A 11 -11.336 3.421 -1.482 1.00 0.34 C ATOM 135 O ASN A 11 -12.507 3.509 -1.110 1.00 62.22 O ATOM 136 CB ASN A 11 -11.772 5.501 -2.807 1.00 3.41 C ATOM 137 CG ASN A 11 -11.220 6.895 -3.024 1.00 62.21 C ATOM 138 OD1 ASN A 11 -11.575 7.834 -2.312 1.00 73.13 O ATOM 139 ND2 ASN A 11 -10.346 7.038 -4.014 1.00 1.14 N ATOM 0 H ASN A 11 -9.014 4.201 -3.537 1.00 24.24 H new ATOM 0 HA ASN A 11 -9.975 5.049 -1.720 1.00 51.02 H new ATOM 0 HB2 ASN A 11 -12.210 5.138 -3.737 1.00 3.41 H new ATOM 0 HB3 ASN A 11 -12.575 5.542 -2.071 1.00 3.41 H new ATOM 0 HD21 ASN A 11 -9.941 7.954 -4.209 1.00 1.14 H new ATOM 0 HD22 ASN A 11 -10.080 6.232 -4.580 1.00 1.14 H new ATOM 146 N GLY A 12 -10.557 2.387 -1.177 1.00 64.14 N ATOM 147 CA GLY A 12 -11.067 1.291 -0.374 1.00 55.04 C ATOM 148 C GLY A 12 -9.978 0.338 0.081 1.00 72.13 C ATOM 149 O GLY A 12 -10.019 -0.172 1.202 1.00 45.23 O ATOM 0 H GLY A 12 -9.585 2.289 -1.471 1.00 64.14 H new ATOM 0 HA2 GLY A 12 -11.579 1.694 0.500 1.00 55.04 H new ATOM 0 HA3 GLY A 12 -11.809 0.739 -0.951 1.00 55.04 H new ATOM 153 N PHE A 13 -9.002 0.088 -0.788 1.00 45.02 N ATOM 154 CA PHE A 13 -7.907 -0.816 -0.461 1.00 73.11 C ATOM 155 C PHE A 13 -6.619 -0.045 -0.198 1.00 54.34 C ATOM 156 O PHE A 13 -6.444 1.072 -0.679 1.00 35.32 O ATOM 157 CB PHE A 13 -7.689 -1.820 -1.595 1.00 25.43 C ATOM 158 CG PHE A 13 -8.686 -2.943 -1.601 1.00 43.04 C ATOM 159 CD1 PHE A 13 -9.892 -2.814 -2.272 1.00 74.31 C ATOM 160 CD2 PHE A 13 -8.418 -4.128 -0.936 1.00 20.21 C ATOM 161 CE1 PHE A 13 -10.810 -3.845 -2.280 1.00 71.43 C ATOM 162 CE2 PHE A 13 -9.333 -5.164 -0.940 1.00 74.25 C ATOM 163 CZ PHE A 13 -10.531 -5.022 -1.612 1.00 43.23 C ATOM 0 H PHE A 13 -8.948 0.498 -1.720 1.00 45.02 H new ATOM 0 HA PHE A 13 -8.177 -1.355 0.447 1.00 73.11 H new ATOM 0 HB2 PHE A 13 -7.739 -1.295 -2.549 1.00 25.43 H new ATOM 0 HB3 PHE A 13 -6.685 -2.236 -1.513 1.00 25.43 H new ATOM 0 HD1 PHE A 13 -10.116 -1.896 -2.795 1.00 74.31 H new ATOM 0 HD2 PHE A 13 -7.483 -4.244 -0.408 1.00 20.21 H new ATOM 0 HE1 PHE A 13 -11.745 -3.732 -2.808 1.00 71.43 H new ATOM 0 HE2 PHE A 13 -9.111 -6.083 -0.418 1.00 74.25 H new ATOM 0 HZ PHE A 13 -11.248 -5.829 -1.615 1.00 43.23 H new ATOM 173 N CYS A 14 -5.718 -0.650 0.569 1.00 32.53 N ATOM 174 CA CYS A 14 -4.443 -0.021 0.892 1.00 11.21 C ATOM 175 C CYS A 14 -3.277 -0.892 0.441 1.00 12.00 C ATOM 176 O CYS A 14 -3.438 -2.090 0.199 1.00 22.44 O ATOM 177 CB CYS A 14 -4.333 0.245 2.393 1.00 1.05 C ATOM 178 SG CYS A 14 -5.081 1.815 2.927 1.00 21.10 S ATOM 0 H CYS A 14 -5.847 -1.575 0.978 1.00 32.53 H new ATOM 0 HA CYS A 14 -4.400 0.929 0.360 1.00 11.21 H new ATOM 0 HB2 CYS A 14 -4.810 -0.574 2.932 1.00 1.05 H new ATOM 0 HB3 CYS A 14 -3.280 0.242 2.675 1.00 1.05 H new ATOM 183 N GLY A 15 -2.105 -0.281 0.339 1.00 61.21 N ATOM 184 CA GLY A 15 -0.922 -1.005 -0.076 1.00 24.14 C ATOM 185 C GLY A 15 0.306 -0.584 0.704 1.00 21.50 C ATOM 186 O GLY A 15 0.409 0.562 1.143 1.00 52.51 O ATOM 0 H GLY A 15 -1.953 0.708 0.537 1.00 61.21 H new ATOM 0 HA2 GLY A 15 -1.087 -2.074 0.057 1.00 24.14 H new ATOM 0 HA3 GLY A 15 -0.750 -0.839 -1.139 1.00 24.14 H new ATOM 190 N ASP A 16 1.240 -1.509 0.875 1.00 42.21 N ATOM 191 CA ASP A 16 2.469 -1.228 1.605 1.00 62.43 C ATOM 192 C ASP A 16 3.497 -0.551 0.701 1.00 25.32 C ATOM 193 O ASP A 16 4.540 -0.093 1.168 1.00 73.11 O ATOM 194 CB ASP A 16 3.052 -2.526 2.168 1.00 0.12 C ATOM 195 CG ASP A 16 3.622 -3.417 1.080 1.00 14.31 C ATOM 196 OD1 ASP A 16 3.275 -3.202 -0.104 1.00 2.14 O ATOM 197 OD2 ASP A 16 4.420 -4.319 1.404 1.00 52.32 O ATOM 0 H ASP A 16 1.170 -2.462 0.518 1.00 42.21 H new ATOM 0 HA ASP A 16 2.231 -0.551 2.426 1.00 62.43 H new ATOM 0 HB2 ASP A 16 3.835 -2.288 2.888 1.00 0.12 H new ATOM 0 HB3 ASP A 16 2.275 -3.067 2.709 1.00 0.12 H new ATOM 202 N ASN A 17 3.203 -0.507 -0.599 1.00 2.24 N ATOM 203 CA ASN A 17 4.107 0.095 -1.574 1.00 43.34 C ATOM 204 C ASN A 17 5.294 -0.826 -1.854 1.00 0.11 C ATOM 205 O ASN A 17 6.222 -0.453 -2.572 1.00 0.10 O ATOM 206 CB ASN A 17 4.604 1.458 -1.085 1.00 4.35 C ATOM 207 CG ASN A 17 5.186 2.297 -2.205 1.00 13.10 C ATOM 208 OD1 ASN A 17 5.446 1.799 -3.301 1.00 13.13 O ATOM 209 ND2 ASN A 17 5.393 3.581 -1.937 1.00 12.31 N ATOM 0 H ASN A 17 2.343 -0.883 -1.000 1.00 2.24 H new ATOM 0 HA ASN A 17 3.552 0.239 -2.501 1.00 43.34 H new ATOM 0 HB2 ASN A 17 3.778 1.998 -0.622 1.00 4.35 H new ATOM 0 HB3 ASN A 17 5.361 1.311 -0.314 1.00 4.35 H new ATOM 0 HD21 ASN A 17 5.781 4.195 -2.653 1.00 12.31 H new ATOM 0 HD22 ASN A 17 5.163 3.953 -1.015 1.00 12.31 H new ATOM 216 N CYS A 18 5.258 -2.033 -1.286 1.00 20.13 N ATOM 217 CA CYS A 18 6.328 -3.002 -1.479 1.00 34.44 C ATOM 218 C CYS A 18 5.797 -4.278 -2.137 1.00 44.21 C ATOM 219 O CYS A 18 6.571 -5.165 -2.498 1.00 51.04 O ATOM 220 CB CYS A 18 6.980 -3.345 -0.138 1.00 62.12 C ATOM 221 SG CYS A 18 7.140 -1.935 1.010 1.00 12.04 S ATOM 0 H CYS A 18 4.498 -2.359 -0.689 1.00 20.13 H new ATOM 0 HA CYS A 18 7.073 -2.556 -2.137 1.00 34.44 H new ATOM 0 HB2 CYS A 18 6.395 -4.127 0.346 1.00 62.12 H new ATOM 0 HB3 CYS A 18 7.971 -3.758 -0.326 1.00 62.12 H new ATOM 226 N GLY A 19 4.475 -4.364 -2.291 1.00 0.13 N ATOM 227 CA GLY A 19 3.876 -5.535 -2.907 1.00 3.33 C ATOM 228 C GLY A 19 2.734 -6.121 -2.091 1.00 14.31 C ATOM 229 O GLY A 19 2.259 -7.217 -2.386 1.00 13.44 O ATOM 0 H GLY A 19 3.812 -3.645 -2.001 1.00 0.13 H new ATOM 0 HA2 GLY A 19 3.507 -5.268 -3.897 1.00 3.33 H new ATOM 0 HA3 GLY A 19 4.643 -6.297 -3.047 1.00 3.33 H new ATOM 233 N ASN A 20 2.291 -5.399 -1.062 1.00 72.44 N ATOM 234 CA ASN A 20 1.200 -5.872 -0.213 1.00 40.04 C ATOM 235 C ASN A 20 -0.076 -5.071 -0.451 1.00 33.15 C ATOM 236 O ASN A 20 -0.030 -3.871 -0.722 1.00 40.03 O ATOM 237 CB ASN A 20 1.593 -5.785 1.261 1.00 54.54 C ATOM 238 CG ASN A 20 0.637 -6.544 2.160 1.00 4.31 C ATOM 239 OD1 ASN A 20 0.089 -5.991 3.113 1.00 14.35 O ATOM 240 ND2 ASN A 20 0.432 -7.823 1.860 1.00 71.22 N ATOM 0 H ASN A 20 2.669 -4.489 -0.798 1.00 72.44 H new ATOM 0 HA ASN A 20 1.008 -6.913 -0.474 1.00 40.04 H new ATOM 0 HB2 ASN A 20 2.600 -6.181 1.390 1.00 54.54 H new ATOM 0 HB3 ASN A 20 1.621 -4.739 1.566 1.00 54.54 H new ATOM 0 HD21 ASN A 20 -0.200 -8.385 2.429 1.00 71.22 H new ATOM 0 HD22 ASN A 20 0.907 -8.242 1.060 1.00 71.22 H new ATOM 247 N SER A 21 -1.215 -5.747 -0.338 1.00 4.21 N ATOM 248 CA SER A 21 -2.513 -5.112 -0.526 1.00 25.31 C ATOM 249 C SER A 21 -3.520 -5.656 0.483 1.00 62.53 C ATOM 250 O SER A 21 -3.520 -6.849 0.788 1.00 12.43 O ATOM 251 CB SER A 21 -3.010 -5.339 -1.953 1.00 0.23 C ATOM 252 OG SER A 21 -4.420 -5.216 -2.034 1.00 25.22 O ATOM 0 H SER A 21 -1.264 -6.741 -0.116 1.00 4.21 H new ATOM 0 HA SER A 21 -2.405 -4.040 -0.362 1.00 25.31 H new ATOM 0 HB2 SER A 21 -2.541 -4.618 -2.623 1.00 0.23 H new ATOM 0 HB3 SER A 21 -2.709 -6.331 -2.291 1.00 0.23 H new ATOM 0 HG SER A 21 -4.709 -5.365 -2.959 1.00 25.22 H new ATOM 258 N TRP A 22 -4.363 -4.777 1.013 1.00 4.25 N ATOM 259 CA TRP A 22 -5.353 -5.180 2.006 1.00 43.35 C ATOM 260 C TRP A 22 -6.467 -4.146 2.132 1.00 53.42 C ATOM 261 O TRP A 22 -6.241 -2.951 1.947 1.00 31.24 O ATOM 262 CB TRP A 22 -4.670 -5.365 3.358 1.00 3.53 C ATOM 263 CG TRP A 22 -4.044 -4.101 3.857 1.00 15.10 C ATOM 264 CD1 TRP A 22 -4.586 -3.221 4.744 1.00 41.55 C ATOM 265 CD2 TRP A 22 -2.769 -3.564 3.483 1.00 31.31 C ATOM 266 NE1 TRP A 22 -3.728 -2.168 4.950 1.00 54.22 N ATOM 267 CE2 TRP A 22 -2.605 -2.357 4.186 1.00 31.43 C ATOM 268 CE3 TRP A 22 -1.751 -3.988 2.622 1.00 52.11 C ATOM 269 CZ2 TRP A 22 -1.463 -1.567 4.055 1.00 55.03 C ATOM 270 CZ3 TRP A 22 -0.621 -3.206 2.492 1.00 71.22 C ATOM 271 CH2 TRP A 22 -0.485 -2.006 3.204 1.00 51.31 C ATOM 0 H TRP A 22 -4.381 -3.786 0.774 1.00 4.25 H new ATOM 0 HA TRP A 22 -5.799 -6.120 1.681 1.00 43.35 H new ATOM 0 HB2 TRP A 22 -5.400 -5.718 4.086 1.00 3.53 H new ATOM 0 HB3 TRP A 22 -3.906 -6.137 3.273 1.00 3.53 H new ATOM 0 HD1 TRP A 22 -5.550 -3.334 5.217 1.00 41.55 H new ATOM 0 HE1 TRP A 22 -3.898 -1.376 5.569 1.00 54.22 H new ATOM 0 HE3 TRP A 22 -1.848 -4.911 2.069 1.00 52.11 H new ATOM 0 HZ2 TRP A 22 -1.355 -0.644 4.604 1.00 55.03 H new ATOM 0 HZ3 TRP A 22 0.172 -3.524 1.831 1.00 71.22 H new ATOM 0 HH2 TRP A 22 0.410 -1.415 3.078 1.00 51.31 H new ATOM 282 N ALA A 23 -7.669 -4.610 2.466 1.00 62.42 N ATOM 283 CA ALA A 23 -8.810 -3.717 2.633 1.00 12.24 C ATOM 284 C ALA A 23 -8.564 -2.758 3.793 1.00 74.13 C ATOM 285 O ALA A 23 -8.184 -3.180 4.885 1.00 73.33 O ATOM 286 CB ALA A 23 -10.082 -4.519 2.866 1.00 1.32 C ATOM 0 H ALA A 23 -7.876 -5.596 2.626 1.00 62.42 H new ATOM 0 HA ALA A 23 -8.933 -3.134 1.720 1.00 12.24 H new ATOM 0 HB1 ALA A 23 -10.924 -3.838 2.989 1.00 1.32 H new ATOM 0 HB2 ALA A 23 -10.263 -5.170 2.011 1.00 1.32 H new ATOM 0 HB3 ALA A 23 -9.971 -5.124 3.766 1.00 1.32 H new ATOM 292 N CYS A 24 -8.763 -1.467 3.550 1.00 3.21 N ATOM 293 CA CYS A 24 -8.538 -0.463 4.583 1.00 3.05 C ATOM 294 C CYS A 24 -9.602 0.627 4.559 1.00 65.52 C ATOM 295 O CYS A 24 -10.340 0.775 3.584 1.00 20.42 O ATOM 296 CB CYS A 24 -7.155 0.169 4.406 1.00 44.12 C ATOM 297 SG CYS A 24 -7.057 1.381 3.046 1.00 41.03 S ATOM 0 H CYS A 24 -9.077 -1.093 2.654 1.00 3.21 H new ATOM 0 HA CYS A 24 -8.596 -0.968 5.547 1.00 3.05 H new ATOM 0 HB2 CYS A 24 -6.870 0.660 5.337 1.00 44.12 H new ATOM 0 HB3 CYS A 24 -6.427 -0.622 4.227 1.00 44.12 H new ATOM 302 N SER A 25 -9.652 1.402 5.635 1.00 43.14 N ATOM 303 CA SER A 25 -10.597 2.504 5.751 1.00 23.33 C ATOM 304 C SER A 25 -9.851 3.834 5.860 1.00 14.43 C ATOM 305 O SER A 25 -10.424 4.846 6.265 1.00 5.31 O ATOM 306 CB SER A 25 -11.499 2.307 6.970 1.00 71.15 C ATOM 307 OG SER A 25 -12.813 2.774 6.715 1.00 52.02 O ATOM 0 H SER A 25 -9.044 1.286 6.445 1.00 43.14 H new ATOM 0 HA SER A 25 -11.218 2.522 4.855 1.00 23.33 H new ATOM 0 HB2 SER A 25 -11.531 1.250 7.235 1.00 71.15 H new ATOM 0 HB3 SER A 25 -11.081 2.838 7.825 1.00 71.15 H new ATOM 0 HG SER A 25 -13.370 2.635 7.510 1.00 52.02 H new ATOM 313 N GLY A 26 -8.569 3.822 5.495 1.00 75.24 N ATOM 314 CA GLY A 26 -7.761 5.027 5.559 1.00 14.33 C ATOM 315 C GLY A 26 -6.821 5.034 6.750 1.00 12.03 C ATOM 316 O GLY A 26 -7.222 5.375 7.863 1.00 13.01 O ATOM 0 H GLY A 26 -8.076 2.996 5.156 1.00 75.24 H new ATOM 0 HA2 GLY A 26 -7.180 5.120 4.641 1.00 14.33 H new ATOM 0 HA3 GLY A 26 -8.416 5.897 5.612 1.00 14.33 H new ATOM 320 N CYS A 27 -5.563 4.660 6.518 1.00 52.23 N ATOM 321 CA CYS A 27 -4.565 4.629 7.586 1.00 61.24 C ATOM 322 C CYS A 27 -4.472 5.982 8.286 1.00 32.40 C ATOM 323 O CYS A 27 -5.055 6.957 7.766 1.00 14.02 O ATOM 324 CB CYS A 27 -3.191 4.240 7.032 1.00 54.34 C ATOM 325 SG CYS A 27 -2.910 2.442 6.910 1.00 13.04 S ATOM 326 OXT CYS A 27 -3.818 6.055 9.347 1.00 31.52 O ATOM 0 H CYS A 27 -5.212 4.375 5.604 1.00 52.23 H new ATOM 0 HA CYS A 27 -4.881 3.880 8.312 1.00 61.24 H new ATOM 0 HB2 CYS A 27 -3.073 4.682 6.043 1.00 54.34 H new ATOM 0 HB3 CYS A 27 -2.420 4.674 7.669 1.00 54.34 H new