USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 227 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 Set 1.1: A 23 SER OG : rot -174:sc= 0.132 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0.455 K(o=0.97,f=-0.19) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -134:sc= 0.38 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00898) USER MOD Single : A 14 ASN : amide:sc= -0.017 X(o=-0.017,f=-0.017) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00593) USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= 0.13 (180deg=0.0576) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 22.304 3.294 -2.319 1.00 0.00 N ATOM 19 CA CYS A 2 21.101 2.722 -2.909 1.00 0.00 C ATOM 20 C CYS A 2 21.190 1.196 -3.013 1.00 0.00 C ATOM 21 O CYS A 2 22.259 0.640 -3.274 1.00 0.00 O ATOM 22 CB CYS A 2 20.814 3.380 -4.266 1.00 0.00 C ATOM 23 SG CYS A 2 21.918 2.965 -5.642 1.00 0.00 S ATOM 0 HA CYS A 2 20.260 2.933 -2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.797 3.119 -4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.838 4.461 -4.128 1.00 0.00 H new ATOM 28 N LYS A 3 20.048 0.534 -2.790 1.00 0.00 N ATOM 29 CA LYS A 3 19.920 -0.916 -2.852 1.00 0.00 C ATOM 30 C LYS A 3 19.818 -1.361 -4.313 1.00 0.00 C ATOM 31 O LYS A 3 18.909 -0.952 -5.035 1.00 0.00 O ATOM 32 CB LYS A 3 18.691 -1.365 -2.043 1.00 0.00 C ATOM 33 CG LYS A 3 18.941 -1.371 -0.527 1.00 0.00 C ATOM 34 CD LYS A 3 19.755 -2.589 -0.073 1.00 0.00 C ATOM 35 CE LYS A 3 19.998 -2.521 1.435 1.00 0.00 C ATOM 36 NZ LYS A 3 20.702 -3.719 1.919 1.00 0.00 N ATOM 0 H LYS A 3 19.174 1.006 -2.557 1.00 0.00 H new ATOM 0 HA LYS A 3 20.802 -1.384 -2.414 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.854 -0.702 -2.265 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.399 -2.366 -2.362 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.468 -0.460 -0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.985 -1.361 -0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.223 -3.507 -0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.707 -2.619 -0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.584 -1.633 1.671 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.045 -2.422 1.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.852 -3.643 2.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 20.131 -4.564 1.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 21.622 -3.799 1.440 1.00 0.00 H new ATOM 50 N GLY A 4 20.760 -2.215 -4.735 1.00 0.00 N ATOM 51 CA GLY A 4 20.790 -2.811 -6.062 1.00 0.00 C ATOM 52 C GLY A 4 19.661 -3.824 -6.264 1.00 0.00 C ATOM 53 O GLY A 4 18.906 -4.134 -5.343 1.00 0.00 O ATOM 0 H GLY A 4 21.536 -2.512 -4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.710 -2.026 -6.814 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.750 -3.303 -6.216 1.00 0.00 H new ATOM 57 N PHE A 5 19.557 -4.330 -7.498 1.00 0.00 N ATOM 58 CA PHE A 5 18.541 -5.247 -7.955 1.00 0.00 C ATOM 59 C PHE A 5 18.578 -6.557 -7.163 1.00 0.00 C ATOM 60 O PHE A 5 19.605 -7.237 -7.116 1.00 0.00 O ATOM 61 CB PHE A 5 18.801 -5.468 -9.447 1.00 0.00 C ATOM 62 CG PHE A 5 17.913 -6.508 -10.077 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.517 -6.427 -9.917 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.492 -7.585 -10.773 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.700 -7.441 -10.435 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.673 -8.590 -11.304 1.00 0.00 C ATOM 67 CZ PHE A 5 16.284 -8.512 -11.126 1.00 0.00 C ATOM 0 H PHE A 5 20.221 -4.090 -8.234 1.00 0.00 H new ATOM 0 HA PHE A 5 17.541 -4.841 -7.798 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.665 -4.523 -9.973 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.841 -5.762 -9.584 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.078 -5.588 -9.398 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.564 -7.637 -10.897 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.629 -7.398 -10.303 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.107 -9.417 -11.846 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.653 -9.291 -11.528 1.00 0.00 H new ATOM 77 N GLY A 6 17.440 -6.888 -6.542 1.00 0.00 N ATOM 78 CA GLY A 6 17.250 -8.082 -5.737 1.00 0.00 C ATOM 79 C GLY A 6 17.933 -7.984 -4.372 1.00 0.00 C ATOM 80 O GLY A 6 18.467 -8.987 -3.899 1.00 0.00 O ATOM 0 H GLY A 6 16.603 -6.307 -6.593 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.183 -8.254 -5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.643 -8.945 -6.275 1.00 0.00 H new ATOM 84 N LYS A 7 17.891 -6.798 -3.741 1.00 0.00 N ATOM 85 CA LYS A 7 18.404 -6.557 -2.396 1.00 0.00 C ATOM 86 C LYS A 7 17.311 -5.955 -1.514 1.00 0.00 C ATOM 87 O LYS A 7 16.505 -5.141 -1.968 1.00 0.00 O ATOM 88 CB LYS A 7 19.645 -5.657 -2.426 1.00 0.00 C ATOM 89 CG LYS A 7 20.801 -6.281 -3.219 1.00 0.00 C ATOM 90 CD LYS A 7 22.064 -5.433 -3.066 1.00 0.00 C ATOM 91 CE LYS A 7 23.212 -6.053 -3.867 1.00 0.00 C ATOM 92 NZ LYS A 7 24.417 -5.209 -3.817 1.00 0.00 N ATOM 0 H LYS A 7 17.488 -5.965 -4.169 1.00 0.00 H new ATOM 0 HA LYS A 7 18.706 -7.514 -1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.383 -4.696 -2.867 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.973 -5.460 -1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.989 -7.294 -2.865 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.530 -6.357 -4.272 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.874 -4.417 -3.414 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.340 -5.364 -2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.442 -7.042 -3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 7 22.903 -6.188 -4.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 25.177 -5.656 -4.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 24.202 -4.273 -4.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 24.724 -5.101 -2.829 1.00 0.00 H new ATOM 106 N SER A 8 17.301 -6.391 -0.247 1.00 0.00 N ATOM 107 CA SER A 8 16.254 -6.120 0.731 1.00 0.00 C ATOM 108 C SER A 8 16.183 -4.626 1.055 1.00 0.00 C ATOM 109 O SER A 8 17.124 -4.058 1.610 1.00 0.00 O ATOM 110 CB SER A 8 16.506 -6.941 2.001 1.00 0.00 C ATOM 111 OG SER A 8 16.412 -8.324 1.728 1.00 0.00 O ATOM 0 H SER A 8 18.054 -6.964 0.133 1.00 0.00 H new ATOM 0 HA SER A 8 15.294 -6.413 0.307 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.494 -6.710 2.399 1.00 0.00 H new ATOM 0 HB3 SER A 8 15.781 -6.666 2.767 1.00 0.00 H new ATOM 0 HG SER A 8 16.577 -8.832 2.550 1.00 0.00 H new ATOM 117 N CYS A 9 15.059 -4.005 0.677 1.00 0.00 N ATOM 118 CA CYS A 9 14.835 -2.568 0.785 1.00 0.00 C ATOM 119 C CYS A 9 14.314 -2.154 2.167 1.00 0.00 C ATOM 120 O CYS A 9 13.895 -2.981 2.979 1.00 0.00 O ATOM 121 CB CYS A 9 13.829 -2.139 -0.292 1.00 0.00 C ATOM 122 SG CYS A 9 12.114 -2.633 0.046 1.00 0.00 S ATOM 0 H CYS A 9 14.264 -4.505 0.279 1.00 0.00 H new ATOM 0 HA CYS A 9 15.794 -2.071 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.868 -1.055 -0.398 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.135 -2.564 -1.248 1.00 0.00 H new ATOM 127 N VAL A 10 14.266 -0.831 2.360 1.00 0.00 N ATOM 128 CA VAL A 10 13.339 -0.166 3.269 1.00 0.00 C ATOM 129 C VAL A 10 11.940 -0.294 2.646 1.00 0.00 C ATOM 130 O VAL A 10 11.791 0.122 1.495 1.00 0.00 O ATOM 131 CB VAL A 10 13.727 1.323 3.407 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.623 2.161 4.078 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.022 1.470 4.216 1.00 0.00 C ATOM 0 H VAL A 10 14.887 -0.183 1.875 1.00 0.00 H new ATOM 0 HA VAL A 10 13.364 -0.615 4.262 1.00 0.00 H new ATOM 0 HB VAL A 10 13.871 1.698 2.394 1.00 0.00 H new ATOM 0 HG11 VAL A 10 12.947 3.199 4.150 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.712 2.106 3.482 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.427 1.772 5.077 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.279 2.526 4.302 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.879 1.049 5.211 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.829 0.940 3.710 1.00 0.00 H new ATOM 143 N PRO A 11 10.929 -0.836 3.360 1.00 0.00 N ATOM 144 CA PRO A 11 9.561 -0.956 2.866 1.00 0.00 C ATOM 145 C PRO A 11 8.884 0.423 2.804 1.00 0.00 C ATOM 146 O PRO A 11 8.181 0.853 3.720 1.00 0.00 O ATOM 147 CB PRO A 11 8.871 -1.948 3.806 1.00 0.00 C ATOM 148 CG PRO A 11 9.604 -1.748 5.131 1.00 0.00 C ATOM 149 CD PRO A 11 11.030 -1.410 4.695 1.00 0.00 C ATOM 0 HA PRO A 11 9.509 -1.328 1.843 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.806 -1.738 3.900 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.963 -2.973 3.447 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.161 -0.944 5.718 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.574 -2.647 5.747 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.490 -0.705 5.387 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.655 -2.303 4.687 1.00 0.00 H new ATOM 157 N GLY A 12 9.139 1.100 1.683 1.00 0.00 N ATOM 158 CA GLY A 12 8.692 2.443 1.349 1.00 0.00 C ATOM 159 C GLY A 12 9.447 3.040 0.150 1.00 0.00 C ATOM 160 O GLY A 12 9.347 4.248 -0.062 1.00 0.00 O ATOM 0 H GLY A 12 9.702 0.692 0.937 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.625 2.421 1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.824 3.091 2.215 1.00 0.00 H new ATOM 164 N LYS A 13 10.170 2.213 -0.634 1.00 0.00 N ATOM 165 CA LYS A 13 10.926 2.571 -1.834 1.00 0.00 C ATOM 166 C LYS A 13 11.950 3.693 -1.581 1.00 0.00 C ATOM 167 O LYS A 13 12.243 4.484 -2.479 1.00 0.00 O ATOM 168 CB LYS A 13 9.957 2.885 -2.995 1.00 0.00 C ATOM 169 CG LYS A 13 8.970 1.748 -3.311 1.00 0.00 C ATOM 170 CD LYS A 13 7.959 2.193 -4.378 1.00 0.00 C ATOM 171 CE LYS A 13 7.021 1.056 -4.799 1.00 0.00 C ATOM 172 NZ LYS A 13 6.154 0.606 -3.696 1.00 0.00 N ATOM 0 H LYS A 13 10.240 1.217 -0.426 1.00 0.00 H new ATOM 0 HA LYS A 13 11.527 1.710 -2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.393 3.785 -2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.538 3.107 -3.890 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.516 0.872 -3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.443 1.453 -2.403 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.369 3.024 -3.992 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.495 2.562 -5.252 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.402 1.389 -5.632 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.613 0.214 -5.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.515 -0.140 -4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.741 0.231 -2.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.593 1.409 -3.346 1.00 0.00 H new ATOM 186 N ASN A 14 12.497 3.749 -0.356 1.00 0.00 N ATOM 187 CA ASN A 14 13.419 4.791 0.081 1.00 0.00 C ATOM 188 C ASN A 14 14.854 4.566 -0.423 1.00 0.00 C ATOM 189 O ASN A 14 15.632 5.521 -0.453 1.00 0.00 O ATOM 190 CB ASN A 14 13.368 4.907 1.615 1.00 0.00 C ATOM 191 CG ASN A 14 14.154 6.106 2.148 1.00 0.00 C ATOM 192 OD1 ASN A 14 15.212 5.937 2.751 1.00 0.00 O ATOM 193 ND2 ASN A 14 13.639 7.319 1.927 1.00 0.00 N ATOM 0 H ASN A 14 12.303 3.055 0.366 1.00 0.00 H new ATOM 0 HA ASN A 14 13.097 5.734 -0.362 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.329 4.990 1.934 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.765 3.993 2.057 1.00 0.00 H new ATOM 0 HD21 ASN A 14 14.127 8.149 2.263 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.758 7.415 1.422 1.00 0.00 H new ATOM 200 N GLU A 15 15.208 3.326 -0.800 1.00 0.00 N ATOM 201 CA GLU A 15 16.584 2.918 -1.064 1.00 0.00 C ATOM 202 C GLU A 15 16.852 2.661 -2.544 1.00 0.00 C ATOM 203 O GLU A 15 17.871 3.139 -3.034 1.00 0.00 O ATOM 204 CB GLU A 15 16.947 1.677 -0.235 1.00 0.00 C ATOM 205 CG GLU A 15 17.047 1.960 1.269 1.00 0.00 C ATOM 206 CD GLU A 15 18.154 2.963 1.602 1.00 0.00 C ATOM 207 OE1 GLU A 15 19.336 2.569 1.494 1.00 0.00 O ATOM 208 OE2 GLU A 15 17.799 4.109 1.955 1.00 0.00 O ATOM 0 H GLU A 15 14.531 2.574 -0.930 1.00 0.00 H new ATOM 0 HA GLU A 15 17.219 3.752 -0.766 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.197 0.904 -0.403 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.899 1.279 -0.587 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.092 2.344 1.628 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.235 1.027 1.800 1.00 0.00 H new ATOM 215 N CYS A 16 15.997 1.880 -3.225 1.00 0.00 N ATOM 216 CA CYS A 16 16.319 1.234 -4.499 1.00 0.00 C ATOM 217 C CYS A 16 16.839 2.219 -5.557 1.00 0.00 C ATOM 218 O CYS A 16 16.282 3.304 -5.726 1.00 0.00 O ATOM 219 CB CYS A 16 15.107 0.456 -5.018 1.00 0.00 C ATOM 220 SG CYS A 16 14.527 -0.889 -3.952 1.00 0.00 S ATOM 0 H CYS A 16 15.052 1.680 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 16 17.135 0.538 -4.308 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.285 1.156 -5.169 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.355 0.041 -5.995 1.00 0.00 H new ATOM 225 N CYS A 17 17.930 1.824 -6.237 1.00 0.00 N ATOM 226 CA CYS A 17 18.688 2.632 -7.195 1.00 0.00 C ATOM 227 C CYS A 17 17.854 3.077 -8.407 1.00 0.00 C ATOM 228 O CYS A 17 16.715 2.647 -8.595 1.00 0.00 O ATOM 229 CB CYS A 17 19.921 1.847 -7.679 1.00 0.00 C ATOM 230 SG CYS A 17 21.097 1.267 -6.424 1.00 0.00 S ATOM 0 H CYS A 17 18.321 0.889 -6.125 1.00 0.00 H new ATOM 0 HA CYS A 17 18.992 3.537 -6.669 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.569 0.978 -8.235 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.465 2.477 -8.383 1.00 0.00 H new ATOM 235 N SER A 18 18.450 3.949 -9.234 1.00 0.00 N ATOM 236 CA SER A 18 17.857 4.483 -10.453 1.00 0.00 C ATOM 237 C SER A 18 17.602 3.364 -11.471 1.00 0.00 C ATOM 238 O SER A 18 18.541 2.775 -12.009 1.00 0.00 O ATOM 239 CB SER A 18 18.780 5.565 -11.023 1.00 0.00 C ATOM 240 OG SER A 18 18.202 6.162 -12.164 1.00 0.00 O ATOM 0 H SER A 18 19.388 4.309 -9.060 1.00 0.00 H new ATOM 0 HA SER A 18 16.890 4.930 -10.225 1.00 0.00 H new ATOM 0 HB2 SER A 18 18.969 6.325 -10.265 1.00 0.00 H new ATOM 0 HB3 SER A 18 19.744 5.128 -11.284 1.00 0.00 H new ATOM 0 HG SER A 18 18.805 6.851 -12.513 1.00 0.00 H new ATOM 246 N GLY A 19 16.313 3.091 -11.711 1.00 0.00 N ATOM 247 CA GLY A 19 15.812 2.068 -12.621 1.00 0.00 C ATOM 248 C GLY A 19 15.234 0.857 -11.884 1.00 0.00 C ATOM 249 O GLY A 19 15.035 -0.181 -12.512 1.00 0.00 O ATOM 0 H GLY A 19 15.561 3.605 -11.252 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.043 2.501 -13.260 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.621 1.740 -13.273 1.00 0.00 H new ATOM 253 N LEU A 20 14.960 1.004 -10.577 1.00 0.00 N ATOM 254 CA LEU A 20 14.421 -0.014 -9.682 1.00 0.00 C ATOM 255 C LEU A 20 13.261 0.573 -8.864 1.00 0.00 C ATOM 256 O LEU A 20 13.035 1.785 -8.847 1.00 0.00 O ATOM 257 CB LEU A 20 15.515 -0.531 -8.729 1.00 0.00 C ATOM 258 CG LEU A 20 16.802 -1.070 -9.380 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.835 -1.370 -8.289 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.564 -2.340 -10.204 1.00 0.00 C ATOM 0 H LEU A 20 15.121 1.890 -10.097 1.00 0.00 H new ATOM 0 HA LEU A 20 14.058 -0.847 -10.284 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.789 0.280 -8.054 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.086 -1.324 -8.117 1.00 0.00 H new ATOM 0 HG LEU A 20 17.164 -0.300 -10.062 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.747 -1.752 -8.747 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.060 -0.456 -7.740 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.434 -2.116 -7.603 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.506 -2.674 -10.639 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.165 -3.123 -9.559 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.852 -2.128 -11.001 1.00 0.00 H new ATOM 272 N THR A 21 12.532 -0.317 -8.178 1.00 0.00 N ATOM 273 CA THR A 21 11.400 -0.006 -7.312 1.00 0.00 C ATOM 274 C THR A 21 11.153 -1.208 -6.397 1.00 0.00 C ATOM 275 O THR A 21 11.109 -2.344 -6.873 1.00 0.00 O ATOM 276 CB THR A 21 10.153 0.360 -8.149 1.00 0.00 C ATOM 277 OG1 THR A 21 9.117 0.765 -7.282 1.00 0.00 O ATOM 278 CG2 THR A 21 9.610 -0.754 -9.062 1.00 0.00 C ATOM 0 H THR A 21 12.729 -1.317 -8.217 1.00 0.00 H new ATOM 0 HA THR A 21 11.620 0.866 -6.697 1.00 0.00 H new ATOM 0 HB THR A 21 10.485 1.156 -8.815 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.324 1.000 -7.807 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.736 -0.389 -9.602 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.380 -1.048 -9.775 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.329 -1.616 -8.457 1.00 0.00 H new ATOM 286 N CYS A 22 11.009 -0.968 -5.085 1.00 0.00 N ATOM 287 CA CYS A 22 10.790 -2.052 -4.141 1.00 0.00 C ATOM 288 C CYS A 22 9.357 -2.580 -4.215 1.00 0.00 C ATOM 289 O CYS A 22 8.400 -1.830 -4.025 1.00 0.00 O ATOM 290 CB CYS A 22 11.143 -1.668 -2.704 1.00 0.00 C ATOM 291 SG CYS A 22 11.375 -3.187 -1.749 1.00 0.00 S ATOM 0 H CYS A 22 11.041 -0.039 -4.665 1.00 0.00 H new ATOM 0 HA CYS A 22 11.471 -2.850 -4.438 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.051 -1.065 -2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.349 -1.063 -2.267 1.00 0.00 H new ATOM 296 N SER A 23 9.240 -3.893 -4.451 1.00 0.00 N ATOM 297 CA SER A 23 8.004 -4.653 -4.354 1.00 0.00 C ATOM 298 C SER A 23 7.435 -4.580 -2.933 1.00 0.00 C ATOM 299 O SER A 23 8.175 -4.723 -1.960 1.00 0.00 O ATOM 300 CB SER A 23 8.312 -6.107 -4.718 1.00 0.00 C ATOM 301 OG SER A 23 7.127 -6.867 -4.817 1.00 0.00 O ATOM 0 H SER A 23 10.037 -4.469 -4.724 1.00 0.00 H new ATOM 0 HA SER A 23 7.261 -4.238 -5.035 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.851 -6.142 -5.665 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.966 -6.544 -3.963 1.00 0.00 H new ATOM 0 HG SER A 23 7.354 -7.809 -4.963 1.00 0.00 H new ATOM 307 N ASN A 24 6.115 -4.389 -2.822 1.00 0.00 N ATOM 308 CA ASN A 24 5.389 -4.534 -1.565 1.00 0.00 C ATOM 309 C ASN A 24 5.388 -6.000 -1.105 1.00 0.00 C ATOM 310 O ASN A 24 5.576 -6.266 0.081 1.00 0.00 O ATOM 311 CB ASN A 24 3.960 -3.999 -1.739 1.00 0.00 C ATOM 312 CG ASN A 24 3.164 -4.074 -0.434 1.00 0.00 C ATOM 313 OD1 ASN A 24 2.271 -4.909 -0.298 1.00 0.00 O ATOM 314 ND2 ASN A 24 3.493 -3.207 0.528 1.00 0.00 N ATOM 0 H ASN A 24 5.521 -4.128 -3.609 1.00 0.00 H new ATOM 0 HA ASN A 24 5.887 -3.952 -0.789 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.998 -2.965 -2.083 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.448 -4.573 -2.511 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.996 -3.221 1.419 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.241 -2.531 0.372 1.00 0.00 H new ATOM 321 N LYS A 25 5.159 -6.934 -2.043 1.00 0.00 N ATOM 322 CA LYS A 25 5.073 -8.369 -1.807 1.00 0.00 C ATOM 323 C LYS A 25 6.418 -8.936 -1.326 1.00 0.00 C ATOM 324 O LYS A 25 6.495 -9.447 -0.208 1.00 0.00 O ATOM 325 CB LYS A 25 4.579 -9.044 -3.099 1.00 0.00 C ATOM 326 CG LYS A 25 4.279 -10.542 -2.922 1.00 0.00 C ATOM 327 CD LYS A 25 3.793 -11.142 -4.250 1.00 0.00 C ATOM 328 CE LYS A 25 3.555 -12.652 -4.146 1.00 0.00 C ATOM 329 NZ LYS A 25 2.415 -12.975 -3.270 1.00 0.00 N ATOM 0 H LYS A 25 5.024 -6.691 -3.024 1.00 0.00 H new ATOM 0 HA LYS A 25 4.361 -8.575 -1.008 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.678 -8.538 -3.444 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.332 -8.920 -3.877 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.175 -11.063 -2.584 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.520 -10.681 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.869 -10.650 -4.553 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.530 -10.944 -5.028 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.374 -13.059 -5.141 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.454 -13.135 -3.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.269 -14.005 -3.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.612 -12.640 -2.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.558 -12.509 -3.630 1.00 0.00 H new ATOM 343 N HIS A 26 7.455 -8.867 -2.175 1.00 0.00 N ATOM 344 CA HIS A 26 8.756 -9.491 -1.948 1.00 0.00 C ATOM 345 C HIS A 26 9.633 -8.709 -0.960 1.00 0.00 C ATOM 346 O HIS A 26 10.492 -9.312 -0.318 1.00 0.00 O ATOM 347 CB HIS A 26 9.486 -9.656 -3.288 1.00 0.00 C ATOM 348 CG HIS A 26 8.749 -10.536 -4.266 1.00 0.00 C ATOM 349 ND1 HIS A 26 7.776 -10.135 -5.153 1.00 0.00 N ATOM 350 CD2 HIS A 26 8.907 -11.887 -4.427 1.00 0.00 C ATOM 351 CE1 HIS A 26 7.366 -11.221 -5.829 1.00 0.00 C ATOM 352 NE2 HIS A 26 8.025 -12.319 -5.423 1.00 0.00 N ATOM 0 H HIS A 26 7.405 -8.361 -3.059 1.00 0.00 H new ATOM 0 HA HIS A 26 8.572 -10.466 -1.496 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.635 -8.673 -3.736 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.475 -10.077 -3.105 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.596 -12.512 -3.878 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.607 -11.213 -6.597 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.907 -13.271 -5.769 1.00 0.00 H new ATOM 360 N LYS A 27 9.430 -7.384 -0.860 1.00 0.00 N ATOM 361 CA LYS A 27 10.274 -6.440 -0.126 1.00 0.00 C ATOM 362 C LYS A 27 11.747 -6.551 -0.546 1.00 0.00 C ATOM 363 O LYS A 27 12.647 -6.608 0.293 1.00 0.00 O ATOM 364 CB LYS A 27 10.033 -6.527 1.394 1.00 0.00 C ATOM 365 CG LYS A 27 8.584 -6.175 1.763 1.00 0.00 C ATOM 366 CD LYS A 27 8.395 -6.135 3.286 1.00 0.00 C ATOM 367 CE LYS A 27 6.987 -5.670 3.670 1.00 0.00 C ATOM 368 NZ LYS A 27 5.952 -6.646 3.282 1.00 0.00 N ATOM 0 H LYS A 27 8.637 -6.927 -1.310 1.00 0.00 H new ATOM 0 HA LYS A 27 9.978 -5.428 -0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.262 -7.535 1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.714 -5.850 1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.322 -5.207 1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.906 -6.910 1.329 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.577 -7.126 3.701 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.133 -5.464 3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.942 -5.504 4.746 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.779 -4.713 3.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.068 -6.434 3.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.787 -6.588 2.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.270 -7.605 3.528 1.00 0.00 H new ATOM 382 N TRP A 28 11.969 -6.532 -1.869 1.00 0.00 N ATOM 383 CA TRP A 28 13.270 -6.335 -2.492 1.00 0.00 C ATOM 384 C TRP A 28 13.130 -5.453 -3.739 1.00 0.00 C ATOM 385 O TRP A 28 12.035 -5.288 -4.281 1.00 0.00 O ATOM 386 CB TRP A 28 13.962 -7.683 -2.767 1.00 0.00 C ATOM 387 CG TRP A 28 13.526 -8.555 -3.917 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.453 -8.402 -4.728 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.198 -9.755 -4.410 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.421 -9.396 -5.678 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.482 -10.262 -5.535 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.358 -10.460 -4.019 1.00 0.00 C ATOM 393 CZ2 TRP A 28 13.898 -11.402 -6.240 1.00 0.00 C ATOM 394 CZ3 TRP A 28 15.787 -11.603 -4.719 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.060 -12.074 -5.827 1.00 0.00 C ATOM 0 H TRP A 28 11.219 -6.658 -2.549 1.00 0.00 H new ATOM 0 HA TRP A 28 13.925 -5.802 -1.803 1.00 0.00 H new ATOM 0 HB2 TRP A 28 15.023 -7.475 -2.907 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.871 -8.280 -1.860 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.724 -7.610 -4.641 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.703 -9.481 -6.397 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.926 -10.116 -3.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.332 -11.758 -7.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.680 -12.122 -4.403 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.395 -12.952 -6.360 1.00 0.00 H new ATOM 406 N CYS A 29 14.247 -4.873 -4.188 1.00 0.00 N ATOM 407 CA CYS A 29 14.292 -4.056 -5.393 1.00 0.00 C ATOM 408 C CYS A 29 14.071 -4.926 -6.635 1.00 0.00 C ATOM 409 O CYS A 29 14.601 -6.032 -6.731 1.00 0.00 O ATOM 410 CB CYS A 29 15.630 -3.323 -5.466 1.00 0.00 C ATOM 411 SG CYS A 29 16.008 -2.291 -4.024 1.00 0.00 S ATOM 0 H CYS A 29 15.148 -4.961 -3.719 1.00 0.00 H new ATOM 0 HA CYS A 29 13.492 -3.316 -5.358 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.425 -4.058 -5.588 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.637 -2.695 -6.357 1.00 0.00 H new ATOM 416 N LYS A 30 13.267 -4.415 -7.574 1.00 0.00 N ATOM 417 CA LYS A 30 12.997 -5.038 -8.864 1.00 0.00 C ATOM 418 C LYS A 30 12.823 -3.973 -9.949 1.00 0.00 C ATOM 419 O LYS A 30 12.416 -2.849 -9.666 1.00 0.00 O ATOM 420 CB LYS A 30 11.804 -6.004 -8.788 1.00 0.00 C ATOM 421 CG LYS A 30 10.510 -5.392 -8.227 1.00 0.00 C ATOM 422 CD LYS A 30 9.299 -6.315 -8.419 1.00 0.00 C ATOM 423 CE LYS A 30 9.504 -7.701 -7.796 1.00 0.00 C ATOM 424 NZ LYS A 30 8.297 -8.531 -7.936 1.00 0.00 N ATOM 0 H LYS A 30 12.774 -3.531 -7.449 1.00 0.00 H new ATOM 0 HA LYS A 30 13.860 -5.644 -9.140 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.603 -6.389 -9.788 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.084 -6.856 -8.169 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.640 -5.183 -7.165 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.319 -4.438 -8.719 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.419 -5.849 -7.976 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.098 -6.427 -9.485 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.347 -8.197 -8.276 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.755 -7.595 -6.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.088 -8.996 -7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.493 -7.931 -8.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.456 -9.254 -8.667 1.00 0.00 H new ATOM 438 N VAL A 31 13.175 -4.341 -11.187 1.00 0.00 N ATOM 439 CA VAL A 31 13.380 -3.426 -12.306 1.00 0.00 C ATOM 440 C VAL A 31 12.102 -2.652 -12.657 1.00 0.00 C ATOM 441 O VAL A 31 11.138 -3.225 -13.166 1.00 0.00 O ATOM 442 CB VAL A 31 13.960 -4.187 -13.521 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.264 -3.222 -14.677 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.263 -4.927 -13.168 1.00 0.00 C ATOM 0 H VAL A 31 13.329 -5.317 -11.441 1.00 0.00 H new ATOM 0 HA VAL A 31 14.110 -2.676 -12.003 1.00 0.00 H new ATOM 0 HB VAL A 31 13.202 -4.912 -13.818 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.671 -3.781 -15.520 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.346 -2.721 -14.983 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.991 -2.479 -14.349 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.636 -5.448 -14.050 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.009 -4.208 -12.829 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.068 -5.649 -12.375 1.00 0.00 H new ATOM 454 N LEU A 32 12.139 -1.335 -12.401 1.00 0.00 N ATOM 455 CA LEU A 32 11.165 -0.363 -12.882 1.00 0.00 C ATOM 456 C LEU A 32 11.355 -0.144 -14.383 1.00 0.00 C ATOM 457 O LEU A 32 10.447 -0.402 -15.172 1.00 0.00 O ATOM 458 CB LEU A 32 11.311 0.950 -12.086 1.00 0.00 C ATOM 459 CG LEU A 32 10.364 2.089 -12.519 1.00 0.00 C ATOM 460 CD1 LEU A 32 8.882 1.724 -12.334 1.00 0.00 C ATOM 461 CD2 LEU A 32 10.690 3.350 -11.704 1.00 0.00 C ATOM 0 H LEU A 32 12.874 -0.911 -11.835 1.00 0.00 H new ATOM 0 HA LEU A 32 10.153 -0.737 -12.727 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.139 0.738 -11.031 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.339 1.299 -12.178 1.00 0.00 H new ATOM 0 HG LEU A 32 10.522 2.266 -13.583 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.259 2.559 -12.653 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.646 0.845 -12.934 1.00 0.00 H new ATOM 0 HD13 LEU A 32 8.689 1.508 -11.283 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.025 4.159 -12.004 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.553 3.143 -10.643 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.724 3.644 -11.886 1.00 0.00 H new