USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 5 THR OG1 : rot -100:sc= -1.13 USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= -0.0802 (180deg=-0.41) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.435 USER MOD Single : A 13 MET CE :methyl -130:sc= 0 (180deg=-0.0111) USER MOD Single : A 17 SER OG : rot -56:sc= 0.0537 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.845 USER MOD ----------------------------------------------------------------- ATOM 30 N ASP A 3 11.615 4.490 -5.552 1.00 2.34 N ATOM 31 CA ASP A 3 11.916 3.609 -6.674 1.00 2.02 C ATOM 32 C ASP A 3 11.714 2.148 -6.285 1.00 51.21 C ATOM 33 O ASP A 3 12.644 1.343 -6.298 1.00 74.04 O ATOM 34 CB ASP A 3 13.351 3.828 -7.151 1.00 5.11 C ATOM 35 CG ASP A 3 14.358 3.739 -6.021 1.00 23.11 C ATOM 36 OD1 ASP A 3 14.995 2.675 -5.875 1.00 0.25 O ATOM 37 OD2 ASP A 3 14.510 4.736 -5.282 1.00 43.23 O ATOM 0 HA ASP A 3 11.231 3.849 -7.487 1.00 2.02 H new ATOM 0 HB2 ASP A 3 13.595 3.085 -7.911 1.00 5.11 H new ATOM 0 HB3 ASP A 3 13.428 4.806 -7.625 1.00 5.11 H new ATOM 41 N PRO A 4 10.469 1.797 -5.930 1.00 55.12 N ATOM 42 CA PRO A 4 10.116 0.431 -5.529 1.00 45.25 C ATOM 43 C PRO A 4 10.163 -0.547 -6.699 1.00 32.02 C ATOM 44 O PRO A 4 10.192 -1.763 -6.505 1.00 72.42 O ATOM 45 CB PRO A 4 8.684 0.573 -5.009 1.00 44.43 C ATOM 46 CG PRO A 4 8.145 1.774 -5.706 1.00 2.51 C ATOM 47 CD PRO A 4 9.310 2.704 -5.891 1.00 33.04 C ATOM 0 HA PRO A 4 10.813 0.029 -4.794 1.00 45.25 H new ATOM 0 HB2 PRO A 4 8.092 -0.314 -5.233 1.00 44.43 H new ATOM 0 HB3 PRO A 4 8.667 0.702 -3.927 1.00 44.43 H new ATOM 0 HG2 PRO A 4 7.706 1.503 -6.666 1.00 2.51 H new ATOM 0 HG3 PRO A 4 7.358 2.246 -5.117 1.00 2.51 H new ATOM 0 HD2 PRO A 4 9.221 3.281 -6.811 1.00 33.04 H new ATOM 0 HD3 PRO A 4 9.387 3.419 -5.072 1.00 33.04 H new ATOM 55 N THR A 5 10.171 -0.008 -7.914 1.00 51.21 N ATOM 56 CA THR A 5 10.214 -0.833 -9.115 1.00 22.14 C ATOM 57 C THR A 5 11.500 -1.649 -9.176 1.00 2.33 C ATOM 58 O THR A 5 11.518 -2.761 -9.705 1.00 2.44 O ATOM 59 CB THR A 5 10.101 0.026 -10.389 1.00 43.05 C ATOM 60 OG1 THR A 5 9.858 1.392 -10.040 1.00 62.42 O ATOM 61 CG2 THR A 5 8.983 -0.481 -11.286 1.00 25.14 C ATOM 0 H THR A 5 10.148 0.996 -8.092 1.00 51.21 H new ATOM 0 HA THR A 5 9.361 -1.510 -9.065 1.00 22.14 H new ATOM 0 HB THR A 5 11.043 -0.046 -10.933 1.00 43.05 H new ATOM 0 HG1 THR A 5 8.904 1.591 -10.141 1.00 62.42 H new ATOM 0 HG21 THR A 5 8.923 0.141 -12.179 1.00 25.14 H new ATOM 0 HG22 THR A 5 9.188 -1.512 -11.575 1.00 25.14 H new ATOM 0 HG23 THR A 5 8.036 -0.436 -10.748 1.00 25.14 H new ATOM 69 N CYS A 6 12.575 -1.090 -8.633 1.00 74.42 N ATOM 70 CA CYS A 6 13.867 -1.766 -8.625 1.00 41.31 C ATOM 71 C CYS A 6 13.746 -3.166 -8.029 1.00 3.14 C ATOM 72 O CYS A 6 13.133 -3.354 -6.979 1.00 54.32 O ATOM 73 CB CYS A 6 14.889 -0.949 -7.830 1.00 0.43 C ATOM 74 SG CYS A 6 16.443 -0.627 -8.726 1.00 53.41 S ATOM 0 H CYS A 6 12.578 -0.170 -8.192 1.00 74.42 H new ATOM 0 HA CYS A 6 14.207 -1.857 -9.657 1.00 41.31 H new ATOM 0 HB2 CYS A 6 14.439 0.004 -7.551 1.00 0.43 H new ATOM 0 HB3 CYS A 6 15.119 -1.476 -6.904 1.00 0.43 H new ATOM 79 N GLY A 7 14.332 -4.145 -8.710 1.00 55.04 N ATOM 80 CA GLY A 7 14.279 -5.515 -8.234 1.00 43.21 C ATOM 81 C GLY A 7 13.014 -6.230 -8.666 1.00 31.12 C ATOM 82 O GLY A 7 12.839 -7.418 -8.396 1.00 55.21 O ATOM 0 H GLY A 7 14.843 -4.014 -9.583 1.00 55.04 H new ATOM 0 HA2 GLY A 7 15.146 -6.060 -8.607 1.00 43.21 H new ATOM 0 HA3 GLY A 7 14.343 -5.521 -7.146 1.00 43.21 H new ATOM 86 N LYS A 8 12.127 -5.503 -9.338 1.00 45.33 N ATOM 87 CA LYS A 8 10.870 -6.074 -9.809 1.00 74.04 C ATOM 88 C LYS A 8 11.072 -6.827 -11.121 1.00 22.12 C ATOM 89 O LYS A 8 11.541 -6.273 -12.116 1.00 3.31 O ATOM 90 CB LYS A 8 9.825 -4.972 -9.996 1.00 3.23 C ATOM 91 CG LYS A 8 8.466 -5.492 -10.433 1.00 21.25 C ATOM 92 CD LYS A 8 8.034 -4.878 -11.755 1.00 3.32 C ATOM 93 CE LYS A 8 6.518 -4.809 -11.868 1.00 70.03 C ATOM 94 NZ LYS A 8 5.934 -3.844 -10.898 1.00 11.42 N ATOM 0 H LYS A 8 12.255 -4.518 -9.569 1.00 45.33 H new ATOM 0 HA LYS A 8 10.515 -6.779 -9.057 1.00 74.04 H new ATOM 0 HB2 LYS A 8 9.712 -4.427 -9.059 1.00 3.23 H new ATOM 0 HB3 LYS A 8 10.188 -4.260 -10.737 1.00 3.23 H new ATOM 0 HG2 LYS A 8 8.504 -6.577 -10.530 1.00 21.25 H new ATOM 0 HG3 LYS A 8 7.725 -5.266 -9.666 1.00 21.25 H new ATOM 0 HD2 LYS A 8 8.453 -3.876 -11.846 1.00 3.32 H new ATOM 0 HD3 LYS A 8 8.435 -5.467 -12.580 1.00 3.32 H new ATOM 0 HE2 LYS A 8 6.242 -4.517 -12.881 1.00 70.03 H new ATOM 0 HE3 LYS A 8 6.095 -5.799 -11.695 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 5.011 -3.516 -11.247 1.00 11.42 H new ATOM 0 HZ2 LYS A 8 5.810 -4.310 -9.977 1.00 11.42 H new ATOM 0 HZ3 LYS A 8 6.572 -3.030 -10.791 1.00 11.42 H new ATOM 108 N PRO A 9 10.708 -8.118 -11.125 1.00 71.30 N ATOM 109 CA PRO A 9 10.838 -8.972 -12.309 1.00 43.14 C ATOM 110 C PRO A 9 9.855 -8.591 -13.410 1.00 63.11 C ATOM 111 O PRO A 9 8.714 -8.215 -13.136 1.00 62.41 O ATOM 112 CB PRO A 9 10.523 -10.370 -11.773 1.00 54.04 C ATOM 113 CG PRO A 9 9.665 -10.135 -10.579 1.00 74.12 C ATOM 114 CD PRO A 9 10.142 -8.843 -9.975 1.00 32.33 C ATOM 0 HA PRO A 9 11.824 -8.887 -12.766 1.00 43.14 H new ATOM 0 HB2 PRO A 9 10.006 -10.973 -12.520 1.00 54.04 H new ATOM 0 HB3 PRO A 9 11.434 -10.906 -11.506 1.00 54.04 H new ATOM 0 HG2 PRO A 9 8.614 -10.070 -10.860 1.00 74.12 H new ATOM 0 HG3 PRO A 9 9.754 -10.955 -9.867 1.00 74.12 H new ATOM 0 HD2 PRO A 9 9.325 -8.289 -9.513 1.00 32.33 H new ATOM 0 HD3 PRO A 9 10.889 -9.013 -9.200 1.00 32.33 H new ATOM 122 N CYS A 10 10.303 -8.690 -14.658 1.00 22.23 N ATOM 123 CA CYS A 10 9.463 -8.354 -15.801 1.00 45.21 C ATOM 124 C CYS A 10 10.138 -8.760 -17.109 1.00 74.14 C ATOM 125 O CYS A 10 11.317 -9.111 -17.128 1.00 55.21 O ATOM 126 CB CYS A 10 9.159 -6.856 -15.815 1.00 24.01 C ATOM 127 SG CYS A 10 10.637 -5.796 -15.726 1.00 75.23 S ATOM 0 H CYS A 10 11.243 -9.000 -14.903 1.00 22.23 H new ATOM 0 HA CYS A 10 8.528 -8.906 -15.708 1.00 45.21 H new ATOM 0 HB2 CYS A 10 8.608 -6.617 -16.724 1.00 24.01 H new ATOM 0 HB3 CYS A 10 8.505 -6.621 -14.975 1.00 24.01 H new ATOM 132 N ASN A 11 9.380 -8.707 -18.199 1.00 71.42 N ATOM 133 CA ASN A 11 9.905 -9.070 -19.512 1.00 0.12 C ATOM 134 C ASN A 11 9.626 -7.970 -20.531 1.00 24.21 C ATOM 135 O ASN A 11 10.007 -8.075 -21.697 1.00 70.21 O ATOM 136 CB ASN A 11 9.288 -10.387 -19.984 1.00 70.45 C ATOM 137 CG ASN A 11 9.943 -11.596 -19.343 1.00 11.24 C ATOM 138 OD1 ASN A 11 9.782 -11.840 -18.147 1.00 1.24 O ATOM 139 ND2 ASN A 11 10.685 -12.357 -20.137 1.00 55.22 N ATOM 0 H ASN A 11 8.402 -8.417 -18.200 1.00 71.42 H new ATOM 0 HA ASN A 11 10.984 -9.194 -19.424 1.00 0.12 H new ATOM 0 HB2 ASN A 11 8.223 -10.389 -19.753 1.00 70.45 H new ATOM 0 HB3 ASN A 11 9.379 -10.460 -21.068 1.00 70.45 H new ATOM 0 HD21 ASN A 11 11.151 -13.183 -19.762 1.00 55.22 H new ATOM 0 HD22 ASN A 11 10.790 -12.116 -21.122 1.00 55.22 H new ATOM 146 N THR A 12 8.956 -6.911 -20.084 1.00 13.13 N ATOM 147 CA THR A 12 8.625 -5.791 -20.956 1.00 1.25 C ATOM 148 C THR A 12 8.978 -4.461 -20.301 1.00 34.04 C ATOM 149 O THR A 12 9.183 -4.390 -19.089 1.00 51.22 O ATOM 150 CB THR A 12 7.129 -5.789 -21.324 1.00 52.35 C ATOM 151 OG1 THR A 12 6.741 -4.493 -21.788 1.00 24.35 O ATOM 152 CG2 THR A 12 6.276 -6.179 -20.124 1.00 62.41 C ATOM 0 H THR A 12 8.632 -6.806 -19.122 1.00 13.13 H new ATOM 0 HA THR A 12 9.215 -5.913 -21.865 1.00 1.25 H new ATOM 0 HB THR A 12 6.971 -6.521 -22.116 1.00 52.35 H new ATOM 0 HG1 THR A 12 5.789 -4.501 -22.021 1.00 24.35 H new ATOM 0 HG21 THR A 12 5.224 -6.171 -20.408 1.00 62.41 H new ATOM 0 HG22 THR A 12 6.554 -7.179 -19.790 1.00 62.41 H new ATOM 0 HG23 THR A 12 6.439 -5.467 -19.315 1.00 62.41 H new ATOM 160 N MET A 13 9.047 -3.408 -21.109 1.00 62.15 N ATOM 161 CA MET A 13 9.373 -2.079 -20.606 1.00 64.24 C ATOM 162 C MET A 13 8.130 -1.383 -20.064 1.00 15.23 C ATOM 163 O MET A 13 8.061 -0.154 -20.024 1.00 11.01 O ATOM 164 CB MET A 13 10.002 -1.232 -21.715 1.00 71.41 C ATOM 165 CG MET A 13 11.112 -1.946 -22.468 1.00 64.24 C ATOM 166 SD MET A 13 11.815 -0.938 -23.788 1.00 21.11 S ATOM 167 CE MET A 13 12.866 0.166 -22.848 1.00 55.20 C ATOM 0 H MET A 13 8.882 -3.450 -22.115 1.00 62.15 H new ATOM 0 HA MET A 13 10.089 -2.191 -19.792 1.00 64.24 H new ATOM 0 HB2 MET A 13 9.226 -0.938 -22.421 1.00 71.41 H new ATOM 0 HB3 MET A 13 10.400 -0.316 -21.280 1.00 71.41 H new ATOM 0 HG2 MET A 13 11.901 -2.223 -21.768 1.00 64.24 H new ATOM 0 HG3 MET A 13 10.722 -2.872 -22.891 1.00 64.24 H new ATOM 0 HE1 MET A 13 12.670 1.196 -23.146 1.00 55.20 H new ATOM 0 HE2 MET A 13 12.657 0.050 -21.785 1.00 55.20 H new ATOM 0 HE3 MET A 13 13.911 -0.075 -23.041 1.00 55.20 H new ATOM 177 N ASP A 14 7.148 -2.176 -19.645 1.00 33.31 N ATOM 178 CA ASP A 14 5.907 -1.634 -19.102 1.00 70.24 C ATOM 179 C ASP A 14 5.823 -1.872 -17.597 1.00 4.31 C ATOM 180 O ASP A 14 5.053 -1.214 -16.898 1.00 55.11 O ATOM 181 CB ASP A 14 4.703 -2.268 -19.801 1.00 14.43 C ATOM 182 CG ASP A 14 4.393 -1.610 -21.131 1.00 41.45 C ATOM 183 OD1 ASP A 14 3.583 -2.174 -21.897 1.00 61.22 O ATOM 184 OD2 ASP A 14 4.959 -0.532 -21.405 1.00 1.41 O ATOM 0 H ASP A 14 7.188 -3.195 -19.671 1.00 33.31 H new ATOM 0 HA ASP A 14 5.897 -0.559 -19.281 1.00 70.24 H new ATOM 0 HB2 ASP A 14 4.896 -3.329 -19.960 1.00 14.43 H new ATOM 0 HB3 ASP A 14 3.830 -2.197 -19.152 1.00 14.43 H new ATOM 189 N ASP A 15 6.618 -2.818 -17.108 1.00 11.41 N ATOM 190 CA ASP A 15 6.632 -3.143 -15.687 1.00 22.32 C ATOM 191 C ASP A 15 7.683 -2.317 -14.950 1.00 23.12 C ATOM 192 O ASP A 15 8.064 -2.637 -13.825 1.00 12.44 O ATOM 193 CB ASP A 15 6.907 -4.634 -15.485 1.00 22.01 C ATOM 194 CG ASP A 15 5.637 -5.434 -15.276 1.00 12.44 C ATOM 195 OD1 ASP A 15 4.603 -5.076 -15.880 1.00 73.32 O ATOM 196 OD2 ASP A 15 5.675 -6.418 -14.509 1.00 54.34 O ATOM 0 H ASP A 15 7.260 -3.372 -17.674 1.00 11.41 H new ATOM 0 HA ASP A 15 5.652 -2.902 -15.276 1.00 22.32 H new ATOM 0 HB2 ASP A 15 7.439 -5.023 -16.353 1.00 22.01 H new ATOM 0 HB3 ASP A 15 7.562 -4.766 -14.624 1.00 22.01 H new ATOM 201 N CYS A 16 8.147 -1.252 -15.596 1.00 33.33 N ATOM 202 CA CYS A 16 9.155 -0.379 -15.005 1.00 33.13 C ATOM 203 C CYS A 16 8.926 1.072 -15.416 1.00 11.45 C ATOM 204 O CYS A 16 9.806 1.919 -15.262 1.00 0.02 O ATOM 205 CB CYS A 16 10.556 -0.824 -15.426 1.00 52.12 C ATOM 206 SG CYS A 16 11.679 -1.163 -14.032 1.00 55.15 S ATOM 0 H CYS A 16 7.841 -0.973 -16.528 1.00 33.33 H new ATOM 0 HA CYS A 16 9.069 -0.449 -13.921 1.00 33.13 H new ATOM 0 HB2 CYS A 16 10.472 -1.722 -16.037 1.00 52.12 H new ATOM 0 HB3 CYS A 16 10.998 -0.051 -16.055 1.00 52.12 H new ATOM 212 N SER A 17 7.737 1.353 -15.939 1.00 13.14 N ATOM 213 CA SER A 17 7.391 2.701 -16.375 1.00 61.23 C ATOM 214 C SER A 17 6.742 3.490 -15.243 1.00 51.52 C ATOM 215 O SER A 17 5.732 4.164 -15.440 1.00 62.43 O ATOM 216 CB SER A 17 6.449 2.644 -17.579 1.00 61.01 C ATOM 217 OG SER A 17 6.415 3.887 -18.260 1.00 75.24 O ATOM 0 H SER A 17 6.996 0.664 -16.071 1.00 13.14 H new ATOM 0 HA SER A 17 8.311 3.209 -16.666 1.00 61.23 H new ATOM 0 HB2 SER A 17 6.775 1.860 -18.263 1.00 61.01 H new ATOM 0 HB3 SER A 17 5.445 2.380 -17.247 1.00 61.01 H new ATOM 0 HG SER A 17 6.163 4.597 -17.633 1.00 75.24 H new ATOM 223 N ASN A 18 7.329 3.399 -14.054 1.00 71.24 N ATOM 224 CA ASN A 18 6.808 4.103 -12.888 1.00 40.21 C ATOM 225 C ASN A 18 7.945 4.626 -12.016 1.00 34.23 C ATOM 226 O ASN A 18 7.975 5.803 -11.656 1.00 55.41 O ATOM 227 CB ASN A 18 5.906 3.178 -12.069 1.00 62.11 C ATOM 228 CG ASN A 18 4.693 3.898 -11.512 1.00 34.03 C ATOM 229 OD1 ASN A 18 4.783 5.049 -11.084 1.00 34.42 O ATOM 230 ND2 ASN A 18 3.551 3.221 -11.511 1.00 64.33 N ATOM 0 H ASN A 18 8.166 2.845 -13.873 1.00 71.24 H new ATOM 0 HA ASN A 18 6.223 4.953 -13.239 1.00 40.21 H new ATOM 0 HB2 ASN A 18 5.577 2.348 -12.695 1.00 62.11 H new ATOM 0 HB3 ASN A 18 6.480 2.750 -11.247 1.00 62.11 H new ATOM 0 HD21 ASN A 18 2.702 3.653 -11.146 1.00 64.33 H new ATOM 0 HD22 ASN A 18 3.522 2.269 -11.876 1.00 64.33 H new ATOM 237 N GLY A 19 8.881 3.744 -11.679 1.00 44.12 N ATOM 238 CA GLY A 19 10.007 4.134 -10.852 1.00 61.11 C ATOM 239 C GLY A 19 10.705 5.376 -11.372 1.00 61.01 C ATOM 240 O GLY A 19 10.723 5.626 -12.577 1.00 2.41 O ATOM 0 H GLY A 19 8.879 2.765 -11.965 1.00 44.12 H new ATOM 0 HA2 GLY A 19 9.661 4.314 -9.834 1.00 61.11 H new ATOM 0 HA3 GLY A 19 10.721 3.312 -10.805 1.00 61.11 H new ATOM 244 N TRP A 20 11.279 6.154 -10.463 1.00 52.23 N ATOM 245 CA TRP A 20 11.981 7.377 -10.837 1.00 21.12 C ATOM 246 C TRP A 20 13.425 7.080 -11.224 1.00 50.43 C ATOM 247 O TRP A 20 13.956 7.660 -12.172 1.00 44.45 O ATOM 248 CB TRP A 20 11.945 8.383 -9.685 1.00 15.42 C ATOM 249 CG TRP A 20 12.587 7.872 -8.430 1.00 62.45 C ATOM 250 CD1 TRP A 20 11.989 7.149 -7.439 1.00 71.43 C ATOM 251 CD2 TRP A 20 13.952 8.048 -8.036 1.00 74.01 C ATOM 252 NE1 TRP A 20 12.900 6.864 -6.450 1.00 11.32 N ATOM 253 CE2 TRP A 20 14.112 7.404 -6.792 1.00 0.02 C ATOM 254 CE3 TRP A 20 15.056 8.683 -8.610 1.00 24.31 C ATOM 255 CZ2 TRP A 20 15.329 7.381 -6.117 1.00 51.42 C ATOM 256 CZ3 TRP A 20 16.264 8.660 -7.938 1.00 5.51 C ATOM 257 CH2 TRP A 20 16.393 8.011 -6.703 1.00 20.53 C ATOM 0 H TRP A 20 11.273 5.961 -9.462 1.00 52.23 H new ATOM 0 HA TRP A 20 11.475 7.807 -11.701 1.00 21.12 H new ATOM 0 HB2 TRP A 20 12.449 9.298 -9.996 1.00 15.42 H new ATOM 0 HB3 TRP A 20 10.908 8.646 -9.474 1.00 15.42 H new ATOM 0 HD1 TRP A 20 10.953 6.845 -7.433 1.00 71.43 H new ATOM 0 HE1 TRP A 20 12.705 6.336 -5.599 1.00 11.32 H new ATOM 0 HE3 TRP A 20 14.967 9.184 -9.563 1.00 24.31 H new ATOM 0 HZ2 TRP A 20 15.430 6.883 -5.164 1.00 51.42 H new ATOM 0 HZ3 TRP A 20 17.123 9.151 -8.372 1.00 5.51 H new ATOM 0 HH2 TRP A 20 17.351 8.008 -6.204 1.00 20.53 H new ATOM 268 N PHE A 21 14.056 6.173 -10.487 1.00 54.34 N ATOM 269 CA PHE A 21 15.440 5.798 -10.753 1.00 50.02 C ATOM 270 C PHE A 21 15.508 4.558 -11.640 1.00 11.54 C ATOM 271 O PHE A 21 16.072 4.592 -12.733 1.00 62.30 O ATOM 272 CB PHE A 21 16.183 5.542 -9.441 1.00 41.24 C ATOM 273 CG PHE A 21 17.669 5.740 -9.545 1.00 5.53 C ATOM 274 CD1 PHE A 21 18.539 4.683 -9.333 1.00 53.32 C ATOM 275 CD2 PHE A 21 18.195 6.985 -9.853 1.00 30.42 C ATOM 276 CE1 PHE A 21 19.906 4.862 -9.427 1.00 23.14 C ATOM 277 CE2 PHE A 21 19.561 7.169 -9.950 1.00 55.50 C ATOM 278 CZ PHE A 21 20.417 6.108 -9.735 1.00 50.10 C ATOM 0 H PHE A 21 13.631 5.683 -9.700 1.00 54.34 H new ATOM 0 HA PHE A 21 15.919 6.625 -11.278 1.00 50.02 H new ATOM 0 HB2 PHE A 21 15.789 6.208 -8.673 1.00 41.24 H new ATOM 0 HB3 PHE A 21 15.982 4.522 -9.112 1.00 41.24 H new ATOM 0 HD1 PHE A 21 18.144 3.707 -9.091 1.00 53.32 H new ATOM 0 HD2 PHE A 21 17.530 7.820 -10.019 1.00 30.42 H new ATOM 0 HE1 PHE A 21 20.573 4.030 -9.260 1.00 23.14 H new ATOM 0 HE2 PHE A 21 19.959 8.143 -10.194 1.00 55.50 H new ATOM 0 HZ PHE A 21 21.485 6.252 -9.807 1.00 50.10 H new ATOM 288 N CYS A 22 14.927 3.463 -11.160 1.00 75.11 N ATOM 289 CA CYS A 22 14.922 2.211 -11.906 1.00 41.14 C ATOM 290 C CYS A 22 13.734 2.152 -12.862 1.00 23.04 C ATOM 291 O CYS A 22 12.828 1.338 -12.691 1.00 10.32 O ATOM 292 CB CYS A 22 14.876 1.021 -10.945 1.00 43.32 C ATOM 293 SG CYS A 22 16.050 1.141 -9.556 1.00 5.01 S ATOM 0 H CYS A 22 14.454 3.418 -10.258 1.00 75.11 H new ATOM 0 HA CYS A 22 15.840 2.162 -12.491 1.00 41.14 H new ATOM 0 HB2 CYS A 22 13.866 0.929 -10.546 1.00 43.32 H new ATOM 0 HB3 CYS A 22 15.083 0.108 -11.504 1.00 43.32 H new ATOM 299 N GLN A 23 13.747 3.023 -13.866 1.00 1.12 N ATOM 300 CA GLN A 23 12.670 3.070 -14.848 1.00 64.03 C ATOM 301 C GLN A 23 12.990 2.187 -16.049 1.00 44.05 C ATOM 302 O GLN A 23 12.619 2.502 -17.180 1.00 70.14 O ATOM 303 CB GLN A 23 12.434 4.509 -15.308 1.00 20.33 C ATOM 304 CG GLN A 23 11.075 4.728 -15.952 1.00 11.42 C ATOM 305 CD GLN A 23 11.006 6.016 -16.748 1.00 1.43 C ATOM 306 OE1 GLN A 23 10.973 5.996 -17.979 1.00 24.43 O ATOM 307 NE2 GLN A 23 10.982 7.144 -16.049 1.00 60.42 N ATOM 0 H GLN A 23 14.490 3.705 -14.021 1.00 1.12 H new ATOM 0 HA GLN A 23 11.763 2.694 -14.374 1.00 64.03 H new ATOM 0 HB2 GLN A 23 12.532 5.176 -14.451 1.00 20.33 H new ATOM 0 HB3 GLN A 23 13.212 4.786 -16.019 1.00 20.33 H new ATOM 0 HG2 GLN A 23 10.849 3.888 -16.608 1.00 11.42 H new ATOM 0 HG3 GLN A 23 10.308 4.743 -15.177 1.00 11.42 H new ATOM 0 HE21 GLN A 23 11.011 7.113 -15.030 1.00 60.42 H new ATOM 0 HE22 GLN A 23 10.934 8.042 -16.531 1.00 60.42 H new ATOM 316 N ALA A 24 13.681 1.079 -15.797 1.00 1.13 N ATOM 317 CA ALA A 24 14.049 0.150 -16.857 1.00 2.12 C ATOM 318 C ALA A 24 13.857 -1.297 -16.411 1.00 14.14 C ATOM 319 O ALA A 24 14.400 -1.718 -15.388 1.00 4.24 O ATOM 320 CB ALA A 24 15.488 0.384 -17.288 1.00 52.15 C ATOM 0 H ALA A 24 13.997 0.804 -14.867 1.00 1.13 H new ATOM 0 HA ALA A 24 13.392 0.331 -17.708 1.00 2.12 H new ATOM 0 HB1 ALA A 24 15.749 -0.317 -18.081 1.00 52.15 H new ATOM 0 HB2 ALA A 24 15.596 1.404 -17.656 1.00 52.15 H new ATOM 0 HB3 ALA A 24 16.152 0.233 -16.437 1.00 52.15 H new ATOM 326 N CYS A 25 13.080 -2.050 -17.181 1.00 42.24 N ATOM 327 CA CYS A 25 12.816 -3.450 -16.864 1.00 31.02 C ATOM 328 C CYS A 25 14.118 -4.237 -16.754 1.00 71.23 C ATOM 329 O CYS A 25 14.159 -5.303 -16.140 1.00 75.13 O ATOM 330 CB CYS A 25 11.918 -4.075 -17.933 1.00 21.22 C ATOM 331 SG CYS A 25 11.487 -5.817 -17.617 1.00 60.42 S ATOM 0 H CYS A 25 12.622 -1.716 -18.029 1.00 42.24 H new ATOM 0 HA CYS A 25 12.306 -3.490 -15.902 1.00 31.02 H new ATOM 0 HB2 CYS A 25 11.000 -3.492 -18.007 1.00 21.22 H new ATOM 0 HB3 CYS A 25 12.418 -4.005 -18.899 1.00 21.22 H new ATOM 337 N TRP A 26 15.177 -3.705 -17.352 1.00 54.34 N ATOM 338 CA TRP A 26 16.481 -4.360 -17.320 1.00 21.44 C ATOM 339 C TRP A 26 16.399 -5.766 -17.903 1.00 41.20 C ATOM 340 O TRP A 26 16.069 -6.721 -17.200 1.00 13.23 O ATOM 341 CB TRP A 26 17.010 -4.419 -15.887 1.00 54.30 C ATOM 342 CG TRP A 26 17.872 -3.248 -15.524 1.00 71.43 C ATOM 343 CD1 TRP A 26 17.545 -1.925 -15.625 1.00 62.33 C ATOM 344 CD2 TRP A 26 19.205 -3.294 -15.002 1.00 11.43 C ATOM 345 NE1 TRP A 26 18.595 -1.147 -15.199 1.00 52.32 N ATOM 346 CE2 TRP A 26 19.624 -1.963 -14.810 1.00 41.24 C ATOM 347 CE3 TRP A 26 20.084 -4.329 -14.675 1.00 41.43 C ATOM 348 CZ2 TRP A 26 20.884 -1.644 -14.309 1.00 11.34 C ATOM 349 CZ3 TRP A 26 21.333 -4.013 -14.179 1.00 35.25 C ATOM 350 CH2 TRP A 26 21.724 -2.679 -13.998 1.00 63.04 C ATOM 0 H TRP A 26 15.160 -2.823 -17.864 1.00 54.34 H new ATOM 0 HA TRP A 26 17.169 -3.774 -17.930 1.00 21.44 H new ATOM 0 HB2 TRP A 26 16.167 -4.468 -15.198 1.00 54.30 H new ATOM 0 HB3 TRP A 26 17.583 -5.337 -15.756 1.00 54.30 H new ATOM 0 HD1 TRP A 26 16.600 -1.546 -15.986 1.00 62.33 H new ATOM 0 HE1 TRP A 26 18.606 -0.127 -15.176 1.00 52.32 H new ATOM 0 HE3 TRP A 26 19.791 -5.360 -14.808 1.00 41.43 H new ATOM 0 HZ2 TRP A 26 21.187 -0.617 -14.171 1.00 11.34 H new ATOM 0 HZ3 TRP A 26 22.020 -4.807 -13.926 1.00 35.25 H new ATOM 0 HH2 TRP A 26 22.707 -2.464 -13.606 1.00 63.04 H new ATOM 361 N ASN A 27 16.701 -5.887 -19.192 1.00 42.11 N ATOM 362 CA ASN A 27 16.661 -7.178 -19.868 1.00 21.50 C ATOM 363 C ASN A 27 17.894 -8.009 -19.528 1.00 4.00 C ATOM 364 O ASN A 27 18.010 -9.163 -19.940 1.00 23.02 O ATOM 365 CB ASN A 27 16.567 -6.980 -21.383 1.00 31.51 C ATOM 366 CG ASN A 27 15.248 -6.364 -21.806 1.00 73.10 C ATOM 367 OD1 ASN A 27 14.326 -6.232 -21.000 1.00 40.12 O ATOM 368 ND2 ASN A 27 15.152 -5.982 -23.074 1.00 73.11 N ATOM 0 H ASN A 27 16.976 -5.107 -19.789 1.00 42.11 H new ATOM 0 HA ASN A 27 15.777 -7.714 -19.522 1.00 21.50 H new ATOM 0 HB2 ASN A 27 17.386 -6.341 -21.714 1.00 31.51 H new ATOM 0 HB3 ASN A 27 16.692 -7.942 -21.881 1.00 31.51 H new ATOM 0 HD21 ASN A 27 14.289 -5.560 -23.415 1.00 73.11 H new ATOM 0 HD22 ASN A 27 15.942 -6.111 -23.707 1.00 73.11 H new ATOM 375 N SER A 28 18.812 -7.414 -18.774 1.00 45.43 N ATOM 376 CA SER A 28 20.038 -8.099 -18.380 1.00 31.32 C ATOM 377 C SER A 28 19.731 -9.287 -17.474 1.00 52.42 C ATOM 378 O SER A 28 20.405 -10.315 -17.530 1.00 65.03 O ATOM 379 CB SER A 28 20.981 -7.128 -17.666 1.00 74.22 C ATOM 380 OG SER A 28 22.108 -7.807 -17.139 1.00 2.25 O ATOM 0 H SER A 28 18.731 -6.460 -18.424 1.00 45.43 H new ATOM 0 HA SER A 28 20.524 -8.470 -19.282 1.00 31.32 H new ATOM 0 HB2 SER A 28 21.310 -6.357 -18.363 1.00 74.22 H new ATOM 0 HB3 SER A 28 20.447 -6.623 -16.861 1.00 74.22 H new ATOM 0 HG SER A 28 22.696 -7.165 -16.689 1.00 2.25 H new ATOM 386 N ARG A 29 18.708 -9.137 -16.639 1.00 3.02 N ATOM 387 CA ARG A 29 18.311 -10.196 -15.720 1.00 13.30 C ATOM 388 C ARG A 29 16.795 -10.219 -15.538 1.00 45.12 C ATOM 389 O ARG A 29 16.279 -10.857 -14.621 1.00 10.31 O ATOM 390 CB ARG A 29 18.994 -10.006 -14.363 1.00 64.35 C ATOM 391 CG ARG A 29 18.904 -8.586 -13.830 1.00 23.34 C ATOM 392 CD ARG A 29 19.875 -8.361 -12.681 1.00 11.41 C ATOM 393 NE ARG A 29 21.256 -8.260 -13.143 1.00 75.23 N ATOM 394 CZ ARG A 29 22.292 -8.092 -12.328 1.00 65.11 C ATOM 395 NH1 ARG A 29 22.103 -8.004 -11.019 1.00 32.21 N ATOM 396 NH2 ARG A 29 23.520 -8.009 -12.824 1.00 42.41 N ATOM 0 H ARG A 29 18.139 -8.292 -16.580 1.00 3.02 H new ATOM 0 HA ARG A 29 18.624 -11.149 -16.147 1.00 13.30 H new ATOM 0 HB2 ARG A 29 18.543 -10.686 -13.640 1.00 64.35 H new ATOM 0 HB3 ARG A 29 20.044 -10.286 -14.452 1.00 64.35 H new ATOM 0 HG2 ARG A 29 19.118 -7.880 -14.633 1.00 23.34 H new ATOM 0 HG3 ARG A 29 17.887 -8.386 -13.493 1.00 23.34 H new ATOM 0 HD2 ARG A 29 19.603 -7.449 -12.150 1.00 11.41 H new ATOM 0 HD3 ARG A 29 19.790 -9.182 -11.969 1.00 11.41 H new ATOM 0 HE ARG A 29 21.435 -8.322 -14.145 1.00 75.23 H new ATOM 0 HH11 ARG A 29 21.160 -8.065 -10.635 1.00 32.21 H new ATOM 0 HH12 ARG A 29 22.900 -7.875 -10.396 1.00 32.21 H new ATOM 0 HH21 ARG A 29 23.669 -8.074 -13.831 1.00 42.41 H new ATOM 0 HH22 ARG A 29 24.315 -7.880 -12.198 1.00 42.41 H new ATOM 410 N LYS A 30 16.090 -9.518 -16.420 1.00 40.40 N ATOM 411 CA LYS A 30 14.634 -9.458 -16.359 1.00 21.25 C ATOM 412 C LYS A 30 14.168 -8.847 -15.040 1.00 65.34 C ATOM 413 O LYS A 30 13.005 -8.980 -14.658 1.00 53.54 O ATOM 414 CB LYS A 30 14.037 -10.859 -16.522 1.00 32.43 C ATOM 415 CG LYS A 30 14.026 -11.351 -17.958 1.00 73.32 C ATOM 416 CD LYS A 30 15.387 -11.887 -18.375 1.00 13.55 C ATOM 417 CE LYS A 30 15.325 -12.572 -19.731 1.00 14.44 C ATOM 418 NZ LYS A 30 15.661 -14.019 -19.638 1.00 72.34 N ATOM 0 H LYS A 30 16.503 -8.984 -17.185 1.00 40.40 H new ATOM 0 HA LYS A 30 14.288 -8.824 -17.176 1.00 21.25 H new ATOM 0 HB2 LYS A 30 14.605 -11.560 -15.911 1.00 32.43 H new ATOM 0 HB3 LYS A 30 13.016 -10.857 -16.140 1.00 32.43 H new ATOM 0 HG2 LYS A 30 13.276 -12.134 -18.070 1.00 73.32 H new ATOM 0 HG3 LYS A 30 13.737 -10.535 -18.621 1.00 73.32 H new ATOM 0 HD2 LYS A 30 16.106 -11.068 -18.412 1.00 13.55 H new ATOM 0 HD3 LYS A 30 15.746 -12.593 -17.626 1.00 13.55 H new ATOM 0 HE2 LYS A 30 14.325 -12.458 -20.150 1.00 14.44 H new ATOM 0 HE3 LYS A 30 16.016 -12.082 -20.417 1.00 14.44 H new ATOM 0 HZ1 LYS A 30 15.607 -14.449 -20.583 1.00 72.34 H new ATOM 0 HZ2 LYS A 30 16.625 -14.128 -19.262 1.00 72.34 H new ATOM 0 HZ3 LYS A 30 14.986 -14.492 -19.004 1.00 72.34 H new ATOM 432 N THR A 31 15.084 -8.173 -14.351 1.00 14.12 N ATOM 433 CA THR A 31 14.767 -7.541 -13.076 1.00 20.52 C ATOM 434 C THR A 31 15.017 -6.038 -13.130 1.00 42.34 C ATOM 435 O THR A 31 16.148 -5.593 -13.324 1.00 53.31 O ATOM 436 CB THR A 31 15.597 -8.146 -11.928 1.00 50.31 C ATOM 437 OG1 THR A 31 16.189 -9.380 -12.349 1.00 35.21 O ATOM 438 CG2 THR A 31 14.730 -8.386 -10.701 1.00 41.31 C ATOM 0 H THR A 31 16.050 -8.051 -14.654 1.00 14.12 H new ATOM 0 HA THR A 31 13.709 -7.724 -12.887 1.00 20.52 H new ATOM 0 HB THR A 31 16.383 -7.438 -11.665 1.00 50.31 H new ATOM 0 HG1 THR A 31 16.716 -9.757 -11.614 1.00 35.21 H new ATOM 0 HG21 THR A 31 15.338 -8.814 -9.904 1.00 41.31 H new ATOM 0 HG22 THR A 31 14.305 -7.440 -10.365 1.00 41.31 H new ATOM 0 HG23 THR A 31 13.925 -9.076 -10.954 1.00 41.31 H new ATOM 446 N CYS A 32 13.953 -5.261 -12.960 1.00 3.43 N ATOM 447 CA CYS A 32 14.056 -3.806 -12.990 1.00 44.43 C ATOM 448 C CYS A 32 15.354 -3.339 -12.340 1.00 72.01 C ATOM 449 O CYS A 32 15.791 -3.895 -11.332 1.00 10.21 O ATOM 450 CB CYS A 32 12.858 -3.175 -12.277 1.00 23.24 C ATOM 451 SG CYS A 32 11.389 -2.967 -13.332 1.00 4.32 S ATOM 0 H CYS A 32 13.009 -5.614 -12.800 1.00 3.43 H new ATOM 0 HA CYS A 32 14.059 -3.488 -14.032 1.00 44.43 H new ATOM 0 HB2 CYS A 32 12.592 -3.794 -11.420 1.00 23.24 H new ATOM 0 HB3 CYS A 32 13.153 -2.201 -11.887 1.00 23.24 H new ATOM 457 N GLY A 33 15.967 -2.314 -12.924 1.00 42.34 N ATOM 458 CA GLY A 33 17.209 -1.789 -12.388 1.00 55.04 C ATOM 459 C GLY A 33 17.393 -0.315 -12.688 1.00 31.20 C ATOM 460 O GLY A 33 16.659 0.276 -13.480 1.00 42.13 O ATOM 0 H GLY A 33 15.625 -1.838 -13.759 1.00 42.34 H new ATOM 0 HA2 GLY A 33 17.229 -1.942 -11.309 1.00 55.04 H new ATOM 0 HA3 GLY A 33 18.046 -2.349 -12.805 1.00 55.04 H new ATOM 464 N PRO A 34 18.392 0.304 -12.042 1.00 22.43 N ATOM 465 CA PRO A 34 18.693 1.727 -12.226 1.00 23.31 C ATOM 466 C PRO A 34 19.270 2.023 -13.606 1.00 61.21 C ATOM 467 O PRO A 34 19.708 1.117 -14.315 1.00 74.42 O ATOM 468 CB PRO A 34 19.730 2.015 -11.140 1.00 53.12 C ATOM 469 CG PRO A 34 20.376 0.699 -10.875 1.00 74.33 C ATOM 470 CD PRO A 34 19.305 -0.337 -11.082 1.00 31.50 C ATOM 0 HA PRO A 34 17.798 2.345 -12.153 1.00 23.31 H new ATOM 0 HB2 PRO A 34 20.459 2.754 -11.474 1.00 53.12 H new ATOM 0 HB3 PRO A 34 19.261 2.414 -10.241 1.00 53.12 H new ATOM 0 HG2 PRO A 34 21.215 0.533 -11.550 1.00 74.33 H new ATOM 0 HG3 PRO A 34 20.770 0.655 -9.860 1.00 74.33 H new ATOM 0 HD2 PRO A 34 19.716 -1.266 -11.477 1.00 31.50 H new ATOM 0 HD3 PRO A 34 18.799 -0.584 -10.149 1.00 31.50 H new