USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 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 4 LYS NZ :NH3+ 141:sc= 0 (180deg=-0.14) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 41:sc= 0.753 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 18 CYS SG : rot 91:sc= 0.00503 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.866 K(o=-0.87,f=-1.9) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0063 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -165:sc=-0.00391 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 1.645 0.622 -10.039 1.00 33.14 N ATOM 37 CA LYS A 4 1.165 1.810 -10.735 1.00 53.23 C ATOM 38 C LYS A 4 0.252 1.427 -11.896 1.00 25.51 C ATOM 39 O LYS A 4 0.218 0.272 -12.317 1.00 45.22 O ATOM 40 CB LYS A 4 2.345 2.635 -11.251 1.00 43.13 C ATOM 41 CG LYS A 4 3.320 3.049 -10.162 1.00 3.24 C ATOM 42 CD LYS A 4 4.009 4.361 -10.499 1.00 63.21 C ATOM 43 CE LYS A 4 4.390 5.129 -9.243 1.00 34.12 C ATOM 44 NZ LYS A 4 5.341 4.363 -8.391 1.00 21.42 N1+ ATOM 0 HA LYS A 4 0.593 2.410 -10.027 1.00 53.23 H new ATOM 0 HB2 LYS A 4 2.879 2.057 -12.005 1.00 43.13 H new ATOM 0 HB3 LYS A 4 1.964 3.529 -11.745 1.00 43.13 H new ATOM 0 HG2 LYS A 4 2.789 3.149 -9.216 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.068 2.268 -10.027 1.00 3.24 H new ATOM 0 HD2 LYS A 4 4.903 4.162 -11.090 1.00 63.21 H new ATOM 0 HD3 LYS A 4 3.349 4.972 -11.114 1.00 63.21 H new ATOM 0 HE2 LYS A 4 4.839 6.082 -9.522 1.00 34.12 H new ATOM 0 HE3 LYS A 4 3.491 5.356 -8.670 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 6.048 5.012 -7.990 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 4.820 3.899 -7.620 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 5.821 3.643 -8.968 1.00 21.42 H new ATOM 58 N GLY A 5 -0.485 2.408 -12.411 1.00 3.21 N ATOM 59 CA GLY A 5 -1.386 2.154 -13.519 1.00 61.54 C ATOM 60 C GLY A 5 -0.906 2.780 -14.813 1.00 65.43 C ATOM 61 O GLY A 5 0.247 3.201 -14.916 1.00 52.03 O ATOM 0 H GLY A 5 -0.473 3.373 -12.080 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.492 1.078 -13.657 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.375 2.543 -13.276 1.00 61.54 H new ATOM 65 N PHE A 6 -1.789 2.840 -15.804 1.00 62.22 N ATOM 66 CA PHE A 6 -1.448 3.417 -17.099 1.00 61.31 C ATOM 67 C PHE A 6 -1.524 4.941 -17.053 1.00 73.20 C ATOM 68 O PHE A 6 -2.507 5.510 -16.581 1.00 75.54 O ATOM 69 CB PHE A 6 -2.385 2.882 -18.183 1.00 31.24 C ATOM 70 CG PHE A 6 -2.196 3.543 -19.518 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.278 3.046 -20.429 1.00 34.44 C ATOM 72 CD2 PHE A 6 -2.936 4.662 -19.863 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.102 3.650 -21.659 1.00 53.11 C ATOM 74 CE2 PHE A 6 -2.766 5.271 -21.092 1.00 15.33 C ATOM 75 CZ PHE A 6 -1.846 4.765 -21.990 1.00 32.40 C ATOM 0 H PHE A 6 -2.747 2.496 -15.735 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.425 3.128 -17.338 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.226 1.809 -18.292 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.417 3.021 -17.861 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -0.692 2.175 -20.174 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.654 5.063 -19.163 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.384 3.251 -22.360 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.351 6.141 -21.350 1.00 15.33 H new ATOM 0 HZ PHE A 6 -1.709 5.241 -22.950 1.00 32.40 H new ATOM 85 N GLY A 7 -0.476 5.595 -17.546 1.00 64.33 N ATOM 86 CA GLY A 7 -0.444 7.046 -17.551 1.00 23.01 C ATOM 87 C GLY A 7 0.238 7.615 -16.322 1.00 63.15 C ATOM 88 O GLY A 7 0.174 8.818 -16.068 1.00 11.01 O ATOM 0 H GLY A 7 0.350 5.146 -17.941 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.076 7.392 -18.444 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.463 7.429 -17.607 1.00 23.01 H new ATOM 92 N LYS A 8 0.893 6.749 -15.556 1.00 63.32 N ATOM 93 CA LYS A 8 1.589 7.170 -14.346 1.00 62.34 C ATOM 94 C LYS A 8 3.082 7.338 -14.609 1.00 2.34 C ATOM 95 O LYS A 8 3.619 6.787 -15.571 1.00 55.00 O ATOM 96 CB LYS A 8 1.368 6.152 -13.225 1.00 70.13 C ATOM 97 CG LYS A 8 0.000 6.251 -12.574 1.00 33.03 C ATOM 98 CD LYS A 8 -0.008 7.267 -11.445 1.00 71.23 C ATOM 99 CE LYS A 8 -0.320 8.666 -11.955 1.00 4.43 C ATOM 100 NZ LYS A 8 -1.026 9.483 -10.931 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.956 5.750 -15.752 1.00 63.32 H new ATOM 0 HA LYS A 8 1.182 8.133 -14.038 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.498 5.147 -13.627 1.00 70.13 H new ATOM 0 HB3 LYS A 8 2.135 6.291 -12.463 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.741 6.532 -13.323 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.292 5.274 -12.188 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -0.748 6.977 -10.699 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.962 7.268 -10.948 1.00 71.23 H new ATOM 0 HE2 LYS A 8 0.607 9.164 -12.241 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -0.935 8.597 -12.852 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -1.221 10.429 -11.316 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -1.922 9.021 -10.676 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -0.429 9.570 -10.084 1.00 40.52 H new ATOM 114 N SER A 9 3.748 8.100 -13.747 1.00 71.51 N ATOM 115 CA SER A 9 5.180 8.341 -13.888 1.00 10.03 C ATOM 116 C SER A 9 5.981 7.376 -13.020 1.00 73.23 C ATOM 117 O SER A 9 5.938 7.445 -11.792 1.00 53.44 O ATOM 118 CB SER A 9 5.515 9.785 -13.507 1.00 64.14 C ATOM 119 OG SER A 9 5.168 10.051 -12.160 1.00 12.22 O ATOM 0 H SER A 9 3.320 8.561 -12.944 1.00 71.51 H new ATOM 0 HA SER A 9 5.451 8.175 -14.931 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.580 9.965 -13.654 1.00 64.14 H new ATOM 0 HB3 SER A 9 4.982 10.471 -14.165 1.00 64.14 H new ATOM 0 HG SER A 9 5.409 9.282 -11.602 1.00 12.22 H new ATOM 125 N CYS A 10 6.713 6.476 -13.668 1.00 12.14 N ATOM 126 CA CYS A 10 7.526 5.496 -12.959 1.00 42.33 C ATOM 127 C CYS A 10 8.965 5.512 -13.464 1.00 22.01 C ATOM 128 O CYS A 10 9.274 6.154 -14.469 1.00 13.30 O ATOM 129 CB CYS A 10 6.932 4.095 -13.124 1.00 33.13 C ATOM 130 SG CYS A 10 7.119 3.401 -14.798 1.00 13.45 S ATOM 0 H CYS A 10 6.760 6.405 -14.684 1.00 12.14 H new ATOM 0 HA CYS A 10 7.529 5.761 -11.902 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.407 3.424 -12.409 1.00 33.13 H new ATOM 0 HB3 CYS A 10 5.872 4.129 -12.873 1.00 33.13 H new ATOM 135 N VAL A 11 9.842 4.803 -12.761 1.00 51.10 N ATOM 136 CA VAL A 11 11.249 4.735 -13.139 1.00 2.34 C ATOM 137 C VAL A 11 11.550 3.453 -13.908 1.00 74.32 C ATOM 138 O VAL A 11 11.148 2.357 -13.518 1.00 54.34 O ATOM 139 CB VAL A 11 12.165 4.807 -11.903 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.628 4.752 -12.319 1.00 1.23 C ATOM 141 CG2 VAL A 11 11.878 6.066 -11.100 1.00 11.40 C ATOM 0 H VAL A 11 9.603 4.267 -11.926 1.00 51.10 H new ATOM 0 HA VAL A 11 11.447 5.594 -13.780 1.00 2.34 H new ATOM 0 HB VAL A 11 11.959 3.945 -11.269 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.260 4.804 -11.433 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.821 3.819 -12.848 1.00 1.23 H new ATOM 0 HG13 VAL A 11 13.852 5.594 -12.974 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.534 6.100 -10.230 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.055 6.943 -11.723 1.00 11.40 H new ATOM 0 HG23 VAL A 11 10.839 6.058 -10.770 1.00 11.40 H new ATOM 151 N PRO A 12 12.275 3.592 -15.028 1.00 12.45 N ATOM 152 CA PRO A 12 12.648 2.455 -15.875 1.00 74.11 C ATOM 153 C PRO A 12 13.673 1.546 -15.206 1.00 14.25 C ATOM 154 O PRO A 12 14.700 2.008 -14.713 1.00 33.30 O ATOM 155 CB PRO A 12 13.251 3.120 -17.114 1.00 41.03 C ATOM 156 CG PRO A 12 13.740 4.443 -16.635 1.00 13.22 C ATOM 157 CD PRO A 12 12.788 4.869 -15.552 1.00 33.30 C ATOM 0 HA PRO A 12 11.796 1.811 -16.092 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.064 2.523 -17.527 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.508 3.235 -17.903 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.758 4.368 -16.252 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.758 5.170 -17.447 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.292 5.447 -14.778 1.00 33.30 H new ATOM 0 HD3 PRO A 12 11.986 5.494 -15.945 1.00 33.30 H new ATOM 165 N GLY A 13 13.386 0.247 -15.193 1.00 24.02 N ATOM 166 CA GLY A 13 14.293 -0.707 -14.583 1.00 15.11 C ATOM 167 C GLY A 13 13.747 -1.283 -13.291 1.00 54.33 C ATOM 168 O GLY A 13 14.195 -2.333 -12.832 1.00 21.42 O ATOM 0 H GLY A 13 12.542 -0.161 -15.594 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.488 -1.518 -15.285 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.248 -0.220 -14.385 1.00 15.11 H new ATOM 172 N LYS A 14 12.774 -0.595 -12.703 1.00 21.14 N ATOM 173 CA LYS A 14 12.165 -1.042 -11.457 1.00 72.23 C ATOM 174 C LYS A 14 10.882 -1.824 -11.728 1.00 25.33 C ATOM 175 O LYS A 14 10.468 -1.975 -12.877 1.00 41.32 O ATOM 176 CB LYS A 14 11.862 0.155 -10.555 1.00 51.30 C ATOM 177 CG LYS A 14 13.092 0.728 -9.871 1.00 11.21 C ATOM 178 CD LYS A 14 12.768 2.010 -9.122 1.00 71.14 C ATOM 179 CE LYS A 14 14.008 2.870 -8.928 1.00 53.22 C ATOM 180 NZ LYS A 14 13.715 4.094 -8.131 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.390 0.276 -13.071 1.00 21.14 H new ATOM 0 HA LYS A 14 12.872 -1.700 -10.952 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.390 0.937 -11.150 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.141 -0.147 -9.795 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.499 -0.007 -9.177 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.864 0.925 -10.615 1.00 11.21 H new ATOM 0 HD2 LYS A 14 12.015 2.574 -9.672 1.00 71.14 H new ATOM 0 HD3 LYS A 14 12.337 1.766 -8.151 1.00 71.14 H new ATOM 0 HE2 LYS A 14 14.780 2.286 -8.427 1.00 53.22 H new ATOM 0 HE3 LYS A 14 14.407 3.157 -9.901 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 14.585 4.653 -8.021 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 12.997 4.664 -8.622 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 13.358 3.820 -7.193 1.00 42.43 H new ATOM 194 N ASN A 15 10.259 -2.318 -10.664 1.00 2.13 N ATOM 195 CA ASN A 15 9.025 -3.083 -10.788 1.00 41.14 C ATOM 196 C ASN A 15 7.879 -2.391 -10.055 1.00 31.31 C ATOM 197 O ASN A 15 7.399 -2.878 -9.033 1.00 24.33 O ATOM 198 CB ASN A 15 9.218 -4.496 -10.234 1.00 22.22 C ATOM 199 CG ASN A 15 10.058 -5.366 -11.150 1.00 23.11 C ATOM 200 OD1 ASN A 15 11.179 -5.005 -11.510 1.00 74.41 O ATOM 201 ND2 ASN A 15 9.519 -6.518 -11.530 1.00 43.51 N ATOM 0 H ASN A 15 10.589 -2.202 -9.706 1.00 2.13 H new ATOM 0 HA ASN A 15 8.772 -3.146 -11.846 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.694 -4.438 -9.255 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.244 -4.962 -10.087 1.00 22.22 H new ATOM 0 HD21 ASN A 15 10.037 -7.145 -12.145 1.00 43.51 H new ATOM 0 HD22 ASN A 15 8.587 -6.776 -11.207 1.00 43.51 H new ATOM 208 N GLU A 16 7.447 -1.251 -10.586 1.00 31.14 N ATOM 209 CA GLU A 16 6.359 -0.492 -9.982 1.00 33.22 C ATOM 210 C GLU A 16 5.064 -0.678 -10.768 1.00 2.53 C ATOM 211 O GLU A 16 3.987 -0.819 -10.187 1.00 24.31 O ATOM 212 CB GLU A 16 6.719 0.994 -9.917 1.00 54.43 C ATOM 213 CG GLU A 16 8.125 1.258 -9.407 1.00 35.22 C ATOM 214 CD GLU A 16 8.351 2.713 -9.044 1.00 54.12 C ATOM 215 OE1 GLU A 16 8.070 3.086 -7.886 1.00 61.02 O ATOM 216 OE2 GLU A 16 8.808 3.478 -9.919 1.00 21.10 O1- ATOM 0 H GLU A 16 7.834 -0.834 -11.432 1.00 31.14 H new ATOM 0 HA GLU A 16 6.207 -0.867 -8.970 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.615 1.428 -10.911 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.005 1.504 -9.270 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.313 0.636 -8.532 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.845 0.962 -10.169 1.00 35.22 H new ATOM 223 N CYS A 17 5.177 -0.678 -12.091 1.00 22.13 N ATOM 224 CA CYS A 17 4.017 -0.846 -12.958 1.00 65.30 C ATOM 225 C CYS A 17 3.221 -2.088 -12.566 1.00 52.41 C ATOM 226 O CYS A 17 3.777 -3.061 -12.058 1.00 25.35 O ATOM 227 CB CYS A 17 4.456 -0.949 -14.420 1.00 73.32 C ATOM 228 SG CYS A 17 4.824 0.656 -15.200 1.00 31.12 S ATOM 0 H CYS A 17 6.061 -0.563 -12.587 1.00 22.13 H new ATOM 0 HA CYS A 17 3.377 0.028 -12.839 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.342 -1.581 -14.479 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.671 -1.447 -14.990 1.00 73.32 H new ATOM 233 N CYS A 18 1.914 -2.045 -12.806 1.00 1.10 N ATOM 234 CA CYS A 18 1.039 -3.166 -12.479 1.00 24.32 C ATOM 235 C CYS A 18 1.211 -4.301 -13.485 1.00 74.24 C ATOM 236 O CYS A 18 2.000 -4.199 -14.423 1.00 50.02 O ATOM 237 CB CYS A 18 -0.420 -2.710 -12.453 1.00 4.33 C ATOM 238 SG CYS A 18 -1.009 -2.191 -10.808 1.00 62.41 S ATOM 0 H CYS A 18 1.438 -1.247 -13.225 1.00 1.10 H new ATOM 0 HA CYS A 18 1.315 -3.534 -11.491 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.542 -1.880 -13.149 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -1.050 -3.524 -12.813 1.00 4.33 H new ATOM 0 HG CYS A 18 -0.819 -0.913 -10.662 1.00 62.41 H new ATOM 243 N SER A 19 0.467 -5.383 -13.280 1.00 52.22 N ATOM 244 CA SER A 19 0.538 -6.539 -14.165 1.00 35.43 C ATOM 245 C SER A 19 -0.065 -6.217 -15.529 1.00 3.11 C ATOM 246 O SER A 19 -1.165 -5.674 -15.621 1.00 4.44 O ATOM 247 CB SER A 19 -0.190 -7.732 -13.541 1.00 63.32 C ATOM 248 OG SER A 19 -0.769 -8.554 -14.539 1.00 13.21 O ATOM 0 H SER A 19 -0.192 -5.483 -12.508 1.00 52.22 H new ATOM 0 HA SER A 19 1.588 -6.796 -14.303 1.00 35.43 H new ATOM 0 HB2 SER A 19 0.509 -8.317 -12.944 1.00 63.32 H new ATOM 0 HB3 SER A 19 -0.966 -7.375 -12.864 1.00 63.32 H new ATOM 0 HG SER A 19 -1.227 -9.310 -14.115 1.00 13.21 H new ATOM 254 N GLY A 20 0.665 -6.557 -16.587 1.00 63.03 N ATOM 255 CA GLY A 20 0.187 -6.296 -17.933 1.00 1.04 C ATOM 256 C GLY A 20 0.808 -5.053 -18.537 1.00 23.32 C ATOM 257 O GLY A 20 0.799 -4.876 -19.756 1.00 54.53 O ATOM 0 H GLY A 20 1.578 -7.008 -16.536 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.409 -7.154 -18.567 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.897 -6.185 -17.915 1.00 1.04 H new ATOM 261 N TYR A 21 1.345 -4.187 -17.684 1.00 2.43 N ATOM 262 CA TYR A 21 1.968 -2.951 -18.142 1.00 63.12 C ATOM 263 C TYR A 21 3.483 -3.105 -18.230 1.00 34.51 C ATOM 264 O TYR A 21 4.038 -4.129 -17.832 1.00 50.42 O ATOM 265 CB TYR A 21 1.615 -1.798 -17.201 1.00 24.11 C ATOM 266 CG TYR A 21 0.133 -1.501 -17.137 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.556 -1.062 -18.259 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.576 -1.661 -15.952 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.910 -0.789 -18.205 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.930 -1.392 -15.889 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.592 -0.955 -17.017 1.00 31.10 C ATOM 272 OH TYR A 21 -3.940 -0.686 -16.960 1.00 64.51 O ATOM 0 H TYR A 21 1.361 -4.318 -16.673 1.00 2.43 H new ATOM 0 HA TYR A 21 1.585 -2.728 -19.138 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.973 -2.035 -16.199 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.143 -0.901 -17.525 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.025 -0.931 -19.190 1.00 13.52 H new ATOM 0 HD2 TYR A 21 -0.060 -2.001 -15.066 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.431 -0.448 -19.087 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.467 -1.523 -14.961 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.269 -0.854 -16.052 1.00 64.51 H new ATOM 282 N ALA A 22 4.147 -2.078 -18.751 1.00 74.33 N ATOM 283 CA ALA A 22 5.598 -2.097 -18.889 1.00 10.41 C ATOM 284 C ALA A 22 6.177 -0.691 -18.778 1.00 43.31 C ATOM 285 O ALA A 22 5.765 0.221 -19.495 1.00 4.42 O ATOM 286 CB ALA A 22 5.995 -2.730 -20.214 1.00 64.02 C ATOM 0 H ALA A 22 3.703 -1.222 -19.084 1.00 74.33 H new ATOM 0 HA ALA A 22 6.008 -2.697 -18.076 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.081 -2.737 -20.303 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.621 -3.753 -20.255 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.568 -2.154 -21.035 1.00 64.02 H new ATOM 292 N CYS A 23 7.137 -0.521 -17.874 1.00 60.50 N ATOM 293 CA CYS A 23 7.773 0.775 -17.668 1.00 72.21 C ATOM 294 C CYS A 23 8.584 1.184 -18.894 1.00 53.41 C ATOM 295 O CYS A 23 9.713 0.733 -19.083 1.00 72.41 O ATOM 296 CB CYS A 23 8.678 0.731 -16.435 1.00 23.42 C ATOM 297 SG CYS A 23 8.751 2.299 -15.510 1.00 21.13 S ATOM 0 H CYS A 23 7.491 -1.265 -17.273 1.00 60.50 H new ATOM 0 HA CYS A 23 6.989 1.516 -17.509 1.00 72.21 H new ATOM 0 HB2 CYS A 23 8.327 -0.056 -15.768 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.686 0.458 -16.747 1.00 23.42 H new ATOM 302 N ASN A 24 8.000 2.041 -19.724 1.00 74.20 N ATOM 303 CA ASN A 24 8.668 2.511 -20.932 1.00 11.20 C ATOM 304 C ASN A 24 9.714 3.571 -20.599 1.00 54.44 C ATOM 305 O ASN A 24 9.377 4.710 -20.277 1.00 54.43 O ATOM 306 CB ASN A 24 7.645 3.080 -21.918 1.00 4.14 C ATOM 307 CG ASN A 24 8.110 2.979 -23.358 1.00 45.30 C ATOM 308 OD1 ASN A 24 9.264 2.646 -23.627 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.210 3.265 -24.291 1.00 52.45 N ATOM 0 H ASN A 24 7.065 2.424 -19.582 1.00 74.20 H new ATOM 0 HA ASN A 24 9.172 1.661 -21.392 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.701 2.547 -21.806 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.452 4.125 -21.674 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.464 3.213 -25.278 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.265 3.537 -24.021 1.00 52.45 H new ATOM 316 N SER A 25 10.984 3.187 -20.680 1.00 22.34 N ATOM 317 CA SER A 25 12.079 4.103 -20.384 1.00 71.40 C ATOM 318 C SER A 25 12.047 5.309 -21.319 1.00 32.32 C ATOM 319 O SER A 25 12.612 6.359 -21.014 1.00 53.43 O ATOM 320 CB SER A 25 13.422 3.382 -20.507 1.00 53.44 C ATOM 321 OG SER A 25 13.343 2.064 -19.994 1.00 75.14 O ATOM 0 H SER A 25 11.280 2.248 -20.948 1.00 22.34 H new ATOM 0 HA SER A 25 11.958 4.457 -19.360 1.00 71.40 H new ATOM 0 HB2 SER A 25 13.727 3.351 -21.553 1.00 53.44 H new ATOM 0 HB3 SER A 25 14.188 3.940 -19.968 1.00 53.44 H new ATOM 0 HG SER A 25 14.214 1.624 -20.086 1.00 75.14 H new ATOM 327 N ARG A 26 11.383 5.147 -22.458 1.00 42.44 N ATOM 328 CA ARG A 26 11.279 6.220 -23.440 1.00 31.44 C ATOM 329 C ARG A 26 10.781 7.508 -22.787 1.00 13.21 C ATOM 330 O ARG A 26 11.457 8.536 -22.825 1.00 72.04 O ATOM 331 CB ARG A 26 10.335 5.814 -24.573 1.00 33.04 C ATOM 332 CG ARG A 26 11.021 5.042 -25.689 1.00 25.03 C ATOM 333 CD ARG A 26 10.016 4.522 -26.705 1.00 65.03 C ATOM 334 NE ARG A 26 9.165 5.587 -27.228 1.00 61.15 N ATOM 335 CZ ARG A 26 9.560 6.455 -28.154 1.00 53.50 C ATOM 336 NH1 ARG A 26 10.784 6.384 -28.656 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 8.726 7.395 -28.580 1.00 53.32 N ATOM 0 H ARG A 26 10.909 4.284 -22.724 1.00 42.44 H new ATOM 0 HA ARG A 26 12.273 6.400 -23.850 1.00 31.44 H new ATOM 0 HB2 ARG A 26 9.529 5.205 -24.163 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.876 6.710 -24.991 1.00 33.04 H new ATOM 0 HG2 ARG A 26 11.744 5.687 -26.188 1.00 25.03 H new ATOM 0 HG3 ARG A 26 11.578 4.206 -25.266 1.00 25.03 H new ATOM 0 HD2 ARG A 26 10.547 4.045 -27.529 1.00 65.03 H new ATOM 0 HD3 ARG A 26 9.394 3.756 -26.241 1.00 65.03 H new ATOM 0 HE ARG A 26 8.216 5.669 -26.863 1.00 61.15 H new ATOM 0 HH11 ARG A 26 11.427 5.661 -28.332 1.00 22.15 H new ATOM 0 HH12 ARG A 26 11.083 7.052 -29.366 1.00 22.15 H new ATOM 0 HH21 ARG A 26 7.782 7.451 -28.197 1.00 53.32 H new ATOM 0 HH22 ARG A 26 9.029 8.061 -29.291 1.00 53.32 H new ATOM 351 N ASP A 27 9.596 7.442 -22.190 1.00 25.21 N ATOM 352 CA ASP A 27 9.009 8.601 -21.528 1.00 72.01 C ATOM 353 C ASP A 27 8.942 8.390 -20.019 1.00 23.25 C ATOM 354 O ASP A 27 8.295 9.153 -19.302 1.00 32.34 O ATOM 355 CB ASP A 27 7.608 8.874 -22.080 1.00 50.12 C ATOM 356 CG ASP A 27 7.307 10.356 -22.188 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.715 10.971 -23.196 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.666 10.901 -21.266 1.00 22.53 O ATOM 0 H ASP A 27 9.023 6.599 -22.151 1.00 25.21 H new ATOM 0 HA ASP A 27 9.645 9.463 -21.728 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.512 8.414 -23.064 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.868 8.402 -21.434 1.00 50.12 H new ATOM 363 N LYS A 28 9.616 7.348 -19.543 1.00 42.14 N ATOM 364 CA LYS A 28 9.635 7.036 -18.119 1.00 52.15 C ATOM 365 C LYS A 28 8.219 6.973 -17.556 1.00 40.13 C ATOM 366 O LYS A 28 7.877 7.701 -16.624 1.00 34.23 O ATOM 367 CB LYS A 28 10.451 8.081 -17.357 1.00 72.24 C ATOM 368 CG LYS A 28 11.951 7.943 -17.551 1.00 75.25 C ATOM 369 CD LYS A 28 12.659 9.279 -17.401 1.00 51.14 C ATOM 370 CE LYS A 28 13.175 9.480 -15.984 1.00 0.20 C ATOM 371 NZ LYS A 28 12.136 10.069 -15.094 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.156 6.706 -20.123 1.00 42.14 H new ATOM 0 HA LYS A 28 10.101 6.058 -17.994 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.142 9.076 -17.678 1.00 72.24 H new ATOM 0 HB3 LYS A 28 10.222 8.004 -16.294 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.349 7.236 -16.823 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.154 7.532 -18.540 1.00 75.25 H new ATOM 0 HD2 LYS A 28 13.491 9.332 -18.103 1.00 51.14 H new ATOM 0 HD3 LYS A 28 11.973 10.086 -17.658 1.00 51.14 H new ATOM 0 HE2 LYS A 28 13.502 8.523 -15.577 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.048 10.132 -16.004 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 12.526 10.190 -14.138 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 11.842 10.994 -15.468 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 11.313 9.435 -15.054 1.00 44.45 H new ATOM 385 N TRP A 29 7.399 6.098 -18.127 1.00 40.04 N ATOM 386 CA TRP A 29 6.019 5.939 -17.682 1.00 31.55 C ATOM 387 C TRP A 29 5.542 4.505 -17.887 1.00 40.33 C ATOM 388 O TRP A 29 6.332 3.618 -18.214 1.00 14.02 O ATOM 389 CB TRP A 29 5.104 6.906 -18.434 1.00 25.22 C ATOM 390 CG TRP A 29 4.866 6.511 -19.861 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.804 6.097 -20.763 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.610 6.495 -20.547 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.205 5.825 -21.970 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.860 6.060 -21.863 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.298 6.804 -20.177 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.846 5.928 -22.808 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.293 6.673 -21.117 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.572 6.237 -22.419 1.00 52.44 C ATOM 0 H TRP A 29 7.666 5.488 -18.899 1.00 40.04 H new ATOM 0 HA TRP A 29 5.979 6.166 -16.617 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.147 6.966 -17.917 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.543 7.904 -18.409 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.860 5.998 -20.558 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.685 5.501 -22.810 1.00 12.54 H new ATOM 0 HE3 TRP A 29 2.074 7.139 -19.175 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.058 5.593 -23.813 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.276 6.911 -20.843 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.764 6.143 -23.130 1.00 52.44 H new ATOM 409 N CYS A 30 4.246 4.283 -17.692 1.00 72.23 N ATOM 410 CA CYS A 30 3.664 2.958 -17.855 1.00 23.41 C ATOM 411 C CYS A 30 2.894 2.858 -19.169 1.00 52.25 C ATOM 412 O CYS A 30 2.385 3.857 -19.680 1.00 22.34 O ATOM 413 CB CYS A 30 2.735 2.638 -16.682 1.00 43.01 C ATOM 414 SG CYS A 30 3.605 2.264 -15.126 1.00 23.52 S ATOM 0 H CYS A 30 3.579 5.006 -17.421 1.00 72.23 H new ATOM 0 HA CYS A 30 4.477 2.233 -17.875 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.068 3.485 -16.519 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.109 1.787 -16.950 1.00 43.01 H new ATOM 419 N LYS A 31 2.814 1.649 -19.712 1.00 1.32 N ATOM 420 CA LYS A 31 2.106 1.418 -20.966 1.00 43.32 C ATOM 421 C LYS A 31 1.649 -0.033 -21.073 1.00 52.55 C ATOM 422 O LYS A 31 2.193 -0.916 -20.410 1.00 42.30 O ATOM 423 CB LYS A 31 3.003 1.771 -22.154 1.00 45.32 C ATOM 424 CG LYS A 31 4.372 1.115 -22.099 1.00 1.54 C ATOM 425 CD LYS A 31 5.062 1.151 -23.451 1.00 50.43 C ATOM 426 CE LYS A 31 4.626 -0.010 -24.331 1.00 11.43 C ATOM 427 NZ LYS A 31 5.227 -1.299 -23.886 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.231 0.813 -19.303 1.00 1.32 H new ATOM 0 HA LYS A 31 1.225 2.060 -20.981 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.504 1.474 -23.076 1.00 45.32 H new ATOM 0 HB3 LYS A 31 3.129 2.853 -22.194 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.991 1.624 -21.360 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.268 0.081 -21.770 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.836 2.093 -23.951 1.00 50.43 H new ATOM 0 HD3 LYS A 31 6.142 1.116 -23.310 1.00 50.43 H new ATOM 0 HE2 LYS A 31 3.539 -0.091 -24.314 1.00 11.43 H new ATOM 0 HE3 LYS A 31 4.915 0.188 -25.363 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 5.121 -2.010 -24.638 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 6.237 -1.159 -23.682 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 4.743 -1.629 -23.027 1.00 64.43 H new ATOM 441 N VAL A 32 0.647 -0.274 -21.913 1.00 33.44 N ATOM 442 CA VAL A 32 0.120 -1.618 -22.110 1.00 33.42 C ATOM 443 C VAL A 32 1.115 -2.496 -22.861 1.00 4.24 C ATOM 444 O VAL A 32 1.520 -2.175 -23.980 1.00 3.11 O ATOM 445 CB VAL A 32 -1.212 -1.591 -22.883 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.841 -2.976 -22.912 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.164 -0.577 -22.269 1.00 2.35 C ATOM 0 H VAL A 32 0.184 0.446 -22.468 1.00 33.44 H new ATOM 0 HA VAL A 32 -0.052 -2.038 -21.119 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.009 -1.289 -23.910 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.781 -2.937 -23.462 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.162 -3.674 -23.402 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -2.031 -3.311 -21.892 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.100 -0.572 -22.828 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.363 -0.846 -21.232 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.713 0.415 -22.307 1.00 2.35 H new ATOM 457 N LEU A 33 1.505 -3.604 -22.242 1.00 44.22 N ATOM 458 CA LEU A 33 2.454 -4.528 -22.853 1.00 42.51 C ATOM 459 C LEU A 33 2.001 -4.924 -24.255 1.00 75.04 C ATOM 460 O LEU A 33 0.811 -5.113 -24.505 1.00 31.41 O ATOM 461 CB LEU A 33 2.609 -5.778 -21.984 1.00 4.12 C ATOM 462 CG LEU A 33 3.553 -5.650 -20.787 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.252 -6.725 -19.755 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.002 -5.734 -21.241 1.00 13.31 C ATOM 0 H LEU A 33 1.179 -3.885 -21.317 1.00 44.22 H new ATOM 0 HA LEU A 33 3.417 -4.024 -22.930 1.00 42.51 H new ATOM 0 HB2 LEU A 33 1.624 -6.065 -21.616 1.00 4.12 H new ATOM 0 HB3 LEU A 33 2.963 -6.593 -22.615 1.00 4.12 H new ATOM 0 HG LEU A 33 3.394 -4.676 -20.324 1.00 75.23 H new ATOM 0 HD11 LEU A 33 3.933 -6.619 -18.910 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.224 -6.619 -19.408 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.383 -7.709 -20.206 1.00 43.54 H new ATOM 0 HD21 LEU A 33 5.660 -5.641 -20.377 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.176 -6.694 -21.728 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.210 -4.928 -21.944 1.00 13.31 H new