USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0181 X(o=-0.018,f=-0.25) 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 SER OG : rot -170:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0554 USER MOD Single : A 28 LYS NZ :NH3+ 176:sc= -0.24 (180deg=-0.251) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 4.080 -4.565 -3.851 1.00 61.14 N ATOM 29 CA CYS A 3 5.469 -4.924 -4.110 1.00 54.52 C ATOM 30 C CYS A 3 5.588 -5.750 -5.388 1.00 4.43 C ATOM 31 O CYS A 3 4.590 -6.222 -5.931 1.00 45.13 O ATOM 32 CB CYS A 3 6.043 -5.708 -2.928 1.00 25.33 C ATOM 33 SG CYS A 3 5.091 -7.196 -2.489 1.00 61.41 S ATOM 0 HA CYS A 3 6.039 -4.004 -4.239 1.00 54.52 H new ATOM 0 HB2 CYS A 3 7.066 -6.001 -3.163 1.00 25.33 H new ATOM 0 HB3 CYS A 3 6.091 -5.051 -2.059 1.00 25.33 H new ATOM 38 N LYS A 4 6.817 -5.921 -5.861 1.00 51.35 N ATOM 39 CA LYS A 4 7.069 -6.691 -7.074 1.00 63.21 C ATOM 40 C LYS A 4 6.569 -8.124 -6.923 1.00 14.51 C ATOM 41 O LYS A 4 6.137 -8.530 -5.846 1.00 75.33 O ATOM 42 CB LYS A 4 8.566 -6.693 -7.399 1.00 74.44 C ATOM 43 CG LYS A 4 8.955 -5.693 -8.474 1.00 52.44 C ATOM 44 CD LYS A 4 8.545 -4.279 -8.096 1.00 1.14 C ATOM 45 CE LYS A 4 9.131 -3.254 -9.055 1.00 12.25 C ATOM 46 NZ LYS A 4 8.678 -1.872 -8.734 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.655 -5.537 -5.423 1.00 51.35 H new ATOM 0 HA LYS A 4 6.526 -6.220 -7.893 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.127 -6.474 -6.490 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.858 -7.692 -7.721 1.00 74.44 H new ATOM 0 HG2 LYS A 4 10.033 -5.730 -8.633 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.484 -5.970 -9.417 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.458 -4.201 -8.098 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.878 -4.061 -7.081 1.00 1.14 H new ATOM 0 HE2 LYS A 4 10.219 -3.298 -9.013 1.00 12.25 H new ATOM 0 HE3 LYS A 4 8.841 -3.504 -10.075 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 9.099 -1.203 -9.410 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 7.641 -1.823 -8.798 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 8.977 -1.624 -7.769 1.00 43.31 H new ATOM 60 N GLY A 5 6.634 -8.886 -8.011 1.00 61.21 N ATOM 61 CA GLY A 5 6.185 -10.266 -7.977 1.00 24.52 C ATOM 62 C GLY A 5 7.307 -11.247 -8.252 1.00 12.03 C ATOM 63 O GLY A 5 8.314 -11.266 -7.544 1.00 44.11 O ATOM 0 H GLY A 5 6.989 -8.573 -8.914 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.751 -10.480 -7.000 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.395 -10.406 -8.715 1.00 24.52 H new ATOM 67 N PHE A 6 7.134 -12.067 -9.285 1.00 74.41 N ATOM 68 CA PHE A 6 8.139 -13.058 -9.652 1.00 14.12 C ATOM 69 C PHE A 6 8.665 -12.804 -11.062 1.00 20.32 C ATOM 70 O PHE A 6 9.838 -13.036 -11.349 1.00 30.10 O ATOM 71 CB PHE A 6 7.552 -14.467 -9.560 1.00 62.42 C ATOM 72 CG PHE A 6 8.453 -15.529 -10.126 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.760 -15.655 -9.685 1.00 22.52 C ATOM 74 CD2 PHE A 6 7.991 -16.400 -11.100 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.590 -16.630 -10.203 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.817 -17.378 -11.622 1.00 4.40 C ATOM 77 CZ PHE A 6 10.118 -17.492 -11.174 1.00 31.41 C ATOM 0 H PHE A 6 6.307 -12.064 -9.882 1.00 74.41 H new ATOM 0 HA PHE A 6 8.971 -12.972 -8.953 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.343 -14.698 -8.515 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.599 -14.490 -10.088 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.135 -14.983 -8.927 1.00 22.52 H new ATOM 0 HD2 PHE A 6 6.975 -16.314 -11.455 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.607 -16.718 -9.849 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.445 -18.052 -12.379 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.766 -18.254 -11.582 1.00 31.41 H new ATOM 87 N TRP A 7 7.786 -12.325 -11.936 1.00 11.32 N ATOM 88 CA TRP A 7 8.160 -12.040 -13.317 1.00 4.43 C ATOM 89 C TRP A 7 8.391 -10.548 -13.521 1.00 5.24 C ATOM 90 O TRP A 7 8.880 -10.121 -14.568 1.00 41.31 O ATOM 91 CB TRP A 7 7.076 -12.537 -14.274 1.00 72.42 C ATOM 92 CG TRP A 7 7.306 -13.937 -14.758 1.00 54.44 C ATOM 93 CD1 TRP A 7 8.225 -14.342 -15.684 1.00 11.44 C ATOM 94 CD2 TRP A 7 6.605 -15.114 -14.343 1.00 32.22 C ATOM 95 NE1 TRP A 7 8.136 -15.701 -15.869 1.00 40.53 N ATOM 96 CE2 TRP A 7 7.150 -16.198 -15.057 1.00 53.24 C ATOM 97 CE3 TRP A 7 5.570 -15.358 -13.436 1.00 11.41 C ATOM 98 CZ2 TRP A 7 6.695 -17.503 -14.892 1.00 5.53 C ATOM 99 CZ3 TRP A 7 5.118 -16.653 -13.273 1.00 41.22 C ATOM 100 CH2 TRP A 7 5.681 -17.713 -13.998 1.00 75.31 C ATOM 0 H TRP A 7 6.811 -12.126 -11.713 1.00 11.32 H new ATOM 0 HA TRP A 7 9.091 -12.565 -13.531 1.00 4.43 H new ATOM 0 HB2 TRP A 7 6.109 -12.488 -13.773 1.00 72.42 H new ATOM 0 HB3 TRP A 7 7.025 -11.867 -15.133 1.00 72.42 H new ATOM 0 HD1 TRP A 7 8.919 -13.691 -16.195 1.00 11.44 H new ATOM 0 HE1 TRP A 7 8.711 -16.251 -16.507 1.00 40.53 H new ATOM 0 HE3 TRP A 7 5.131 -14.548 -12.872 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 7.127 -18.321 -15.450 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 4.318 -16.852 -12.576 1.00 41.22 H new ATOM 0 HH2 TRP A 7 5.307 -18.715 -13.848 1.00 75.31 H new ATOM 111 N LYS A 8 8.037 -9.755 -12.515 1.00 51.55 N ATOM 112 CA LYS A 8 8.207 -8.308 -12.582 1.00 1.40 C ATOM 113 C LYS A 8 9.664 -7.944 -12.847 1.00 33.31 C ATOM 114 O LYS A 8 10.538 -8.810 -12.861 1.00 34.14 O ATOM 115 CB LYS A 8 7.735 -7.658 -11.281 1.00 74.13 C ATOM 116 CG LYS A 8 6.224 -7.622 -11.131 1.00 62.42 C ATOM 117 CD LYS A 8 5.584 -6.697 -12.153 1.00 54.31 C ATOM 118 CE LYS A 8 4.093 -6.531 -11.898 1.00 64.31 C ATOM 119 NZ LYS A 8 3.288 -7.542 -12.637 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.630 -10.091 -11.642 1.00 51.55 H new ATOM 0 HA LYS A 8 7.602 -7.933 -13.407 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.162 -8.201 -10.438 1.00 74.13 H new ATOM 0 HB3 LYS A 8 8.121 -6.640 -11.233 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.822 -8.628 -11.248 1.00 62.42 H new ATOM 0 HG3 LYS A 8 5.965 -7.290 -10.126 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.071 -5.722 -12.118 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.741 -7.096 -13.155 1.00 54.31 H new ATOM 0 HE2 LYS A 8 3.895 -6.620 -10.830 1.00 64.31 H new ATOM 0 HE3 LYS A 8 3.783 -5.530 -12.198 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 2.278 -7.395 -12.437 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 3.457 -7.441 -13.658 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.566 -8.497 -12.333 1.00 3.33 H new ATOM 133 N SER A 9 9.918 -6.656 -13.055 1.00 2.23 N ATOM 134 CA SER A 9 11.269 -6.176 -13.321 1.00 24.10 C ATOM 135 C SER A 9 11.810 -5.389 -12.132 1.00 72.15 C ATOM 136 O SER A 9 11.215 -4.400 -11.703 1.00 12.02 O ATOM 137 CB SER A 9 11.286 -5.302 -14.576 1.00 32.24 C ATOM 138 OG SER A 9 10.460 -5.850 -15.589 1.00 32.31 O ATOM 0 H SER A 9 9.206 -5.926 -13.044 1.00 2.23 H new ATOM 0 HA SER A 9 11.910 -7.043 -13.483 1.00 24.10 H new ATOM 0 HB2 SER A 9 10.945 -4.297 -14.328 1.00 32.24 H new ATOM 0 HB3 SER A 9 12.307 -5.210 -14.945 1.00 32.24 H new ATOM 0 HG SER A 9 10.486 -5.273 -16.380 1.00 32.31 H new ATOM 144 N CYS A 10 12.945 -5.835 -11.602 1.00 31.30 N ATOM 145 CA CYS A 10 13.569 -5.174 -10.461 1.00 0.04 C ATOM 146 C CYS A 10 15.060 -4.961 -10.705 1.00 71.24 C ATOM 147 O CYS A 10 15.643 -5.556 -11.610 1.00 63.40 O ATOM 148 CB CYS A 10 13.361 -5.999 -9.190 1.00 71.41 C ATOM 149 SG CYS A 10 14.347 -7.530 -9.129 1.00 71.51 S ATOM 0 H CYS A 10 13.451 -6.652 -11.945 1.00 31.30 H new ATOM 0 HA CYS A 10 13.097 -4.200 -10.334 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.610 -5.384 -8.325 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.305 -6.256 -9.105 1.00 71.41 H new ATOM 154 N VAL A 11 15.671 -4.107 -9.889 1.00 11.35 N ATOM 155 CA VAL A 11 17.094 -3.817 -10.015 1.00 21.30 C ATOM 156 C VAL A 11 17.867 -4.320 -8.800 1.00 12.42 C ATOM 157 O VAL A 11 17.320 -4.487 -7.710 1.00 64.05 O ATOM 158 CB VAL A 11 17.345 -2.306 -10.178 1.00 2.54 C ATOM 159 CG1 VAL A 11 17.029 -1.863 -11.599 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.525 -1.517 -9.169 1.00 21.03 C ATOM 0 H VAL A 11 15.203 -3.605 -9.135 1.00 11.35 H new ATOM 0 HA VAL A 11 17.446 -4.336 -10.907 1.00 21.30 H new ATOM 0 HB VAL A 11 18.400 -2.108 -9.987 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.212 -0.793 -11.696 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.665 -2.405 -12.299 1.00 1.43 H new ATOM 0 HG13 VAL A 11 15.983 -2.074 -11.822 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.715 -0.452 -9.299 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.465 -1.718 -9.325 1.00 21.03 H new ATOM 0 HG23 VAL A 11 16.806 -1.815 -8.159 1.00 21.03 H new ATOM 170 N PRO A 12 19.171 -4.569 -8.990 1.00 12.43 N ATOM 171 CA PRO A 12 20.048 -5.057 -7.922 1.00 32.44 C ATOM 172 C PRO A 12 20.305 -3.998 -6.855 1.00 74.42 C ATOM 173 O PRO A 12 20.525 -2.829 -7.167 1.00 32.53 O ATOM 174 CB PRO A 12 21.345 -5.401 -8.658 1.00 14.43 C ATOM 175 CG PRO A 12 21.334 -4.536 -9.870 1.00 24.34 C ATOM 176 CD PRO A 12 19.890 -4.393 -10.263 1.00 32.14 C ATOM 0 HA PRO A 12 19.610 -5.899 -7.387 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.218 -5.201 -8.037 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.380 -6.457 -8.926 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.779 -3.564 -9.660 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.915 -4.985 -10.675 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.689 -3.418 -10.707 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.597 -5.144 -10.997 1.00 32.14 H new ATOM 184 N GLY A 13 20.276 -4.417 -5.593 1.00 4.33 N ATOM 185 CA GLY A 13 20.508 -3.492 -4.499 1.00 32.52 C ATOM 186 C GLY A 13 19.220 -2.927 -3.935 1.00 64.23 C ATOM 187 O GLY A 13 19.194 -2.421 -2.812 1.00 14.33 O ATOM 0 H GLY A 13 20.096 -5.380 -5.309 1.00 4.33 H new ATOM 0 HA2 GLY A 13 21.055 -4.002 -3.706 1.00 32.52 H new ATOM 0 HA3 GLY A 13 21.139 -2.674 -4.847 1.00 32.52 H new ATOM 191 N LYS A 14 18.147 -3.010 -4.714 1.00 0.04 N ATOM 192 CA LYS A 14 16.849 -2.503 -4.287 1.00 54.41 C ATOM 193 C LYS A 14 16.027 -3.603 -3.622 1.00 4.00 C ATOM 194 O LYS A 14 15.529 -3.432 -2.511 1.00 23.42 O ATOM 195 CB LYS A 14 16.083 -1.931 -5.482 1.00 54.03 C ATOM 196 CG LYS A 14 16.663 -0.631 -6.011 1.00 64.22 C ATOM 197 CD LYS A 14 15.579 0.278 -6.566 1.00 44.52 C ATOM 198 CE LYS A 14 16.174 1.476 -7.289 1.00 40.23 C ATOM 199 NZ LYS A 14 16.386 2.630 -6.371 1.00 23.42 N1+ ATOM 0 H LYS A 14 18.151 -3.424 -5.646 1.00 0.04 H new ATOM 0 HA LYS A 14 17.019 -1.710 -3.559 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.075 -2.669 -6.284 1.00 54.03 H new ATOM 0 HB3 LYS A 14 15.046 -1.765 -5.192 1.00 54.03 H new ATOM 0 HG2 LYS A 14 17.196 -0.117 -5.211 1.00 64.22 H new ATOM 0 HG3 LYS A 14 17.392 -0.848 -6.792 1.00 64.22 H new ATOM 0 HD2 LYS A 14 14.946 -0.285 -7.252 1.00 44.52 H new ATOM 0 HD3 LYS A 14 14.940 0.623 -5.753 1.00 44.52 H new ATOM 0 HE2 LYS A 14 17.125 1.192 -7.741 1.00 40.23 H new ATOM 0 HE3 LYS A 14 15.512 1.775 -8.101 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 16.793 3.426 -6.902 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 15.475 2.918 -5.959 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 17.038 2.353 -5.610 1.00 23.42 H new ATOM 213 N ASN A 15 15.891 -4.732 -4.310 1.00 73.20 N ATOM 214 CA ASN A 15 15.130 -5.860 -3.786 1.00 14.34 C ATOM 215 C ASN A 15 13.663 -5.485 -3.594 1.00 64.14 C ATOM 216 O ASN A 15 13.110 -5.641 -2.506 1.00 51.44 O ATOM 217 CB ASN A 15 15.725 -6.330 -2.457 1.00 54.45 C ATOM 218 CG ASN A 15 17.232 -6.490 -2.523 1.00 41.41 C ATOM 219 OD1 ASN A 15 17.782 -6.873 -3.556 1.00 64.21 O ATOM 220 ND2 ASN A 15 17.907 -6.196 -1.418 1.00 32.42 N ATOM 0 H ASN A 15 16.298 -4.890 -5.232 1.00 73.20 H new ATOM 0 HA ASN A 15 15.187 -6.672 -4.510 1.00 14.34 H new ATOM 0 HB2 ASN A 15 15.472 -5.614 -1.675 1.00 54.45 H new ATOM 0 HB3 ASN A 15 15.273 -7.281 -2.176 1.00 54.45 H new ATOM 0 HD21 ASN A 15 18.923 -6.284 -1.402 1.00 32.42 H new ATOM 0 HD22 ASN A 15 17.409 -5.882 -0.585 1.00 32.42 H new ATOM 227 N GLU A 16 13.040 -4.990 -4.660 1.00 32.33 N ATOM 228 CA GLU A 16 11.639 -4.593 -4.609 1.00 13.41 C ATOM 229 C GLU A 16 10.735 -5.809 -4.420 1.00 64.50 C ATOM 230 O GLU A 16 9.615 -5.694 -3.920 1.00 74.33 O ATOM 231 CB GLU A 16 11.249 -3.848 -5.886 1.00 71.25 C ATOM 232 CG GLU A 16 12.199 -2.716 -6.244 1.00 14.43 C ATOM 233 CD GLU A 16 12.091 -1.541 -5.292 1.00 4.31 C ATOM 234 OE1 GLU A 16 11.094 -1.473 -4.544 1.00 53.21 O ATOM 235 OE2 GLU A 16 13.004 -0.689 -5.297 1.00 72.13 O1- ATOM 0 H GLU A 16 13.484 -4.855 -5.568 1.00 32.33 H new ATOM 0 HA GLU A 16 11.508 -3.928 -3.755 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.213 -4.557 -6.714 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.244 -3.444 -5.768 1.00 71.25 H new ATOM 0 HG2 GLU A 16 13.223 -3.090 -6.239 1.00 14.43 H new ATOM 0 HG3 GLU A 16 11.989 -2.377 -7.259 1.00 14.43 H new ATOM 242 N CYS A 17 11.229 -6.974 -4.825 1.00 11.40 N ATOM 243 CA CYS A 17 10.469 -8.212 -4.704 1.00 22.31 C ATOM 244 C CYS A 17 9.954 -8.397 -3.279 1.00 74.41 C ATOM 245 O CYS A 17 10.498 -7.826 -2.332 1.00 72.35 O ATOM 246 CB CYS A 17 11.334 -9.408 -5.105 1.00 4.44 C ATOM 247 SG CYS A 17 12.015 -9.301 -6.791 1.00 32.42 S ATOM 0 H CYS A 17 12.154 -7.087 -5.240 1.00 11.40 H new ATOM 0 HA CYS A 17 9.613 -8.150 -5.376 1.00 22.31 H new ATOM 0 HB2 CYS A 17 12.158 -9.501 -4.397 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.739 -10.317 -5.022 1.00 4.44 H new ATOM 252 N CYS A 18 8.905 -9.198 -3.134 1.00 55.14 N ATOM 253 CA CYS A 18 8.316 -9.459 -1.826 1.00 24.25 C ATOM 254 C CYS A 18 9.229 -10.349 -0.987 1.00 71.35 C ATOM 255 O CYS A 18 10.235 -10.860 -1.476 1.00 42.53 O ATOM 256 CB CYS A 18 6.945 -10.120 -1.983 1.00 74.34 C ATOM 257 SG CYS A 18 5.701 -9.065 -2.794 1.00 70.23 S ATOM 0 H CYS A 18 8.444 -9.678 -3.907 1.00 55.14 H new ATOM 0 HA CYS A 18 8.195 -8.505 -1.313 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.060 -11.038 -2.560 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.577 -10.407 -0.998 1.00 74.34 H new ATOM 262 N SER A 19 8.868 -10.529 0.280 1.00 22.25 N ATOM 263 CA SER A 19 9.656 -11.355 1.188 1.00 43.45 C ATOM 264 C SER A 19 9.700 -12.803 0.708 1.00 70.33 C ATOM 265 O SER A 19 8.662 -13.430 0.497 1.00 11.24 O ATOM 266 CB SER A 19 9.073 -11.292 2.602 1.00 33.12 C ATOM 267 OG SER A 19 9.696 -12.240 3.452 1.00 24.23 O ATOM 0 H SER A 19 8.036 -10.115 0.700 1.00 22.25 H new ATOM 0 HA SER A 19 10.674 -10.966 1.203 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.206 -10.290 3.010 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.000 -11.481 2.565 1.00 33.12 H new ATOM 0 HG SER A 19 9.308 -12.179 4.350 1.00 24.23 H new ATOM 273 N GLY A 20 10.909 -13.326 0.537 1.00 54.32 N ATOM 274 CA GLY A 20 11.068 -14.696 0.082 1.00 63.31 C ATOM 275 C GLY A 20 11.455 -14.780 -1.381 1.00 44.33 C ATOM 276 O GLY A 20 11.431 -15.857 -1.976 1.00 41.02 O ATOM 0 H GLY A 20 11.782 -12.826 0.705 1.00 54.32 H new ATOM 0 HA2 GLY A 20 11.830 -15.190 0.685 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.136 -15.238 0.240 1.00 63.31 H new ATOM 280 N TYR A 21 11.810 -13.639 -1.964 1.00 22.43 N ATOM 281 CA TYR A 21 12.200 -13.588 -3.367 1.00 33.31 C ATOM 282 C TYR A 21 13.547 -12.892 -3.534 1.00 73.24 C ATOM 283 O TYR A 21 13.884 -11.980 -2.780 1.00 45.31 O ATOM 284 CB TYR A 21 11.133 -12.861 -4.188 1.00 52.44 C ATOM 285 CG TYR A 21 9.812 -13.596 -4.250 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.995 -13.691 -3.131 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.383 -14.195 -5.428 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.788 -14.362 -3.182 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.177 -14.866 -5.489 1.00 54.23 C ATOM 290 CZ TYR A 21 7.383 -14.947 -4.364 1.00 12.33 C ATOM 291 OH TYR A 21 6.182 -15.616 -4.420 1.00 53.32 O ATOM 0 H TYR A 21 11.835 -12.738 -1.486 1.00 22.43 H new ATOM 0 HA TYR A 21 12.294 -14.612 -3.729 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.969 -11.872 -3.761 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.505 -12.713 -5.202 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.308 -13.232 -2.205 1.00 11.45 H new ATOM 0 HD2 TYR A 21 10.003 -14.135 -6.311 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.166 -14.428 -2.302 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.857 -15.325 -6.413 1.00 54.23 H new ATOM 0 HH TYR A 21 6.046 -15.968 -5.324 1.00 53.32 H new ATOM 301 N ALA A 22 14.313 -13.329 -4.529 1.00 51.33 N ATOM 302 CA ALA A 22 15.622 -12.747 -4.798 1.00 3.12 C ATOM 303 C ALA A 22 15.610 -11.945 -6.095 1.00 1.44 C ATOM 304 O ALA A 22 14.678 -12.050 -6.894 1.00 35.51 O ATOM 305 CB ALA A 22 16.682 -13.838 -4.859 1.00 41.01 C ATOM 0 H ALA A 22 14.049 -14.084 -5.162 1.00 51.33 H new ATOM 0 HA ALA A 22 15.864 -12.065 -3.983 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.655 -13.389 -5.061 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.716 -14.366 -3.906 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.435 -14.541 -5.654 1.00 41.01 H new ATOM 311 N CYS A 23 16.650 -11.143 -6.298 1.00 21.01 N ATOM 312 CA CYS A 23 16.759 -10.321 -7.497 1.00 23.22 C ATOM 313 C CYS A 23 17.964 -10.738 -8.334 1.00 64.21 C ATOM 314 O CYS A 23 19.051 -10.971 -7.804 1.00 75.42 O ATOM 315 CB CYS A 23 16.874 -8.843 -7.119 1.00 63.31 C ATOM 316 SG CYS A 23 15.317 -7.911 -7.282 1.00 53.32 S ATOM 0 H CYS A 23 17.429 -11.045 -5.647 1.00 21.01 H new ATOM 0 HA CYS A 23 15.857 -10.468 -8.091 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.224 -8.768 -6.089 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.632 -8.376 -7.748 1.00 63.31 H new ATOM 321 N SER A 24 17.764 -10.832 -9.645 1.00 62.22 N ATOM 322 CA SER A 24 18.833 -11.224 -10.556 1.00 42.32 C ATOM 323 C SER A 24 19.184 -10.083 -11.506 1.00 4.53 C ATOM 324 O SER A 24 18.399 -9.732 -12.387 1.00 35.33 O ATOM 325 CB SER A 24 18.421 -12.462 -11.356 1.00 23.52 C ATOM 326 OG SER A 24 19.421 -13.463 -11.299 1.00 60.13 O ATOM 0 H SER A 24 16.871 -10.642 -10.100 1.00 62.22 H new ATOM 0 HA SER A 24 19.715 -11.461 -9.961 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.484 -12.857 -10.963 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.239 -12.184 -12.394 1.00 23.52 H new ATOM 0 HG SER A 24 19.209 -14.174 -11.940 1.00 60.13 H new ATOM 332 N SER A 25 20.368 -9.509 -11.319 1.00 53.21 N ATOM 333 CA SER A 25 20.822 -8.405 -12.157 1.00 62.51 C ATOM 334 C SER A 25 21.163 -8.893 -13.561 1.00 52.10 C ATOM 335 O SER A 25 21.390 -8.094 -14.470 1.00 0.11 O ATOM 336 CB SER A 25 22.044 -7.731 -11.528 1.00 3.21 C ATOM 337 OG SER A 25 22.868 -8.678 -10.873 1.00 24.10 O ATOM 0 H SER A 25 21.030 -9.790 -10.595 1.00 53.21 H new ATOM 0 HA SER A 25 20.012 -7.679 -12.231 1.00 62.51 H new ATOM 0 HB2 SER A 25 22.617 -7.218 -12.300 1.00 3.21 H new ATOM 0 HB3 SER A 25 21.719 -6.973 -10.815 1.00 3.21 H new ATOM 0 HG SER A 25 23.642 -8.222 -10.481 1.00 24.10 H new ATOM 343 N ARG A 26 21.197 -10.211 -13.731 1.00 62.31 N ATOM 344 CA ARG A 26 21.511 -10.807 -15.024 1.00 24.03 C ATOM 345 C ARG A 26 20.423 -10.492 -16.046 1.00 71.54 C ATOM 346 O ARG A 26 20.713 -10.077 -17.169 1.00 33.12 O ATOM 347 CB ARG A 26 21.672 -12.321 -14.886 1.00 32.33 C ATOM 348 CG ARG A 26 22.937 -12.862 -15.534 1.00 34.31 C ATOM 349 CD ARG A 26 24.134 -12.740 -14.605 1.00 74.15 C ATOM 350 NE ARG A 26 25.294 -13.470 -15.109 1.00 34.12 N ATOM 351 CZ ARG A 26 25.373 -14.796 -15.140 1.00 62.23 C ATOM 352 NH1 ARG A 26 24.363 -15.533 -14.700 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 26.463 -15.386 -15.615 1.00 25.53 N ATOM 0 H ARG A 26 21.011 -10.886 -12.989 1.00 62.31 H new ATOM 0 HA ARG A 26 22.450 -10.379 -15.375 1.00 24.03 H new ATOM 0 HB2 ARG A 26 21.676 -12.582 -13.828 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.807 -12.812 -15.332 1.00 32.33 H new ATOM 0 HG2 ARG A 26 22.790 -13.908 -15.805 1.00 34.31 H new ATOM 0 HG3 ARG A 26 23.135 -12.318 -16.458 1.00 34.31 H new ATOM 0 HD2 ARG A 26 24.393 -11.688 -14.483 1.00 74.15 H new ATOM 0 HD3 ARG A 26 23.867 -13.119 -13.618 1.00 74.15 H new ATOM 0 HE ARG A 26 26.088 -12.932 -15.457 1.00 34.12 H new ATOM 0 HH11 ARG A 26 23.523 -15.082 -14.337 1.00 4.20 H new ATOM 0 HH12 ARG A 26 24.426 -16.551 -14.725 1.00 4.20 H new ATOM 0 HH21 ARG A 26 27.241 -14.821 -15.957 1.00 25.53 H new ATOM 0 HH22 ARG A 26 26.523 -16.404 -15.638 1.00 25.53 H new ATOM 367 N ASP A 27 19.170 -10.692 -15.651 1.00 53.53 N ATOM 368 CA ASP A 27 18.039 -10.428 -16.533 1.00 64.32 C ATOM 369 C ASP A 27 17.172 -9.301 -15.981 1.00 51.53 C ATOM 370 O ASP A 27 16.186 -8.900 -16.602 1.00 70.30 O ATOM 371 CB ASP A 27 17.200 -11.694 -16.712 1.00 24.43 C ATOM 372 CG ASP A 27 17.307 -12.267 -18.111 1.00 71.42 C ATOM 373 OD1 ASP A 27 17.159 -11.495 -19.082 1.00 34.43 O1- ATOM 374 OD2 ASP A 27 17.541 -13.487 -18.236 1.00 61.54 O ATOM 0 H ASP A 27 18.912 -11.036 -14.726 1.00 53.53 H new ATOM 0 HA ASP A 27 18.429 -10.120 -17.503 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.521 -12.444 -15.990 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.156 -11.468 -16.494 1.00 24.43 H new ATOM 379 N LYS A 28 17.544 -8.794 -14.811 1.00 24.22 N ATOM 380 CA LYS A 28 16.800 -7.712 -14.174 1.00 42.13 C ATOM 381 C LYS A 28 15.354 -8.123 -13.919 1.00 72.43 C ATOM 382 O LYS A 28 14.422 -7.428 -14.324 1.00 12.12 O ATOM 383 CB LYS A 28 16.840 -6.456 -15.048 1.00 42.20 C ATOM 384 CG LYS A 28 18.101 -5.630 -14.870 1.00 61.11 C ATOM 385 CD LYS A 28 19.273 -6.233 -15.626 1.00 63.24 C ATOM 386 CE LYS A 28 20.555 -5.450 -15.384 1.00 34.52 C ATOM 387 NZ LYS A 28 20.904 -5.390 -13.938 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.356 -9.114 -14.284 1.00 24.22 H new ATOM 0 HA LYS A 28 17.271 -7.495 -13.215 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.753 -6.749 -16.094 1.00 42.20 H new ATOM 0 HB3 LYS A 28 15.974 -5.836 -14.817 1.00 42.20 H new ATOM 0 HG2 LYS A 28 17.924 -4.614 -15.222 1.00 61.11 H new ATOM 0 HG3 LYS A 28 18.346 -5.562 -13.810 1.00 61.11 H new ATOM 0 HD2 LYS A 28 19.414 -7.268 -15.315 1.00 63.24 H new ATOM 0 HD3 LYS A 28 19.050 -6.248 -16.693 1.00 63.24 H new ATOM 0 HE2 LYS A 28 21.373 -5.913 -15.936 1.00 34.52 H new ATOM 0 HE3 LYS A 28 20.441 -4.438 -15.772 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 21.818 -4.907 -13.821 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 20.167 -4.866 -13.424 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 20.971 -6.355 -13.557 1.00 25.10 H new ATOM 401 N TRP A 29 15.175 -9.253 -13.247 1.00 31.41 N ATOM 402 CA TRP A 29 13.841 -9.755 -12.937 1.00 42.43 C ATOM 403 C TRP A 29 13.772 -10.270 -11.503 1.00 31.51 C ATOM 404 O TRP A 29 14.733 -10.147 -10.743 1.00 3.13 O ATOM 405 CB TRP A 29 13.453 -10.869 -13.911 1.00 32.13 C ATOM 406 CG TRP A 29 14.477 -11.959 -14.005 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.472 -12.228 -13.108 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.608 -12.925 -15.053 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.214 -13.303 -13.537 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.703 -13.749 -14.727 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.905 -13.174 -16.235 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.110 -14.802 -15.542 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.311 -14.220 -17.042 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.404 -15.024 -16.693 1.00 64.04 C ATOM 0 H TRP A 29 15.936 -9.840 -12.906 1.00 31.41 H new ATOM 0 HA TRP A 29 13.137 -8.930 -13.041 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.502 -11.300 -13.599 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.299 -10.439 -14.901 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.649 -11.677 -12.196 1.00 40.14 H new ATOM 0 HE1 TRP A 29 17.015 -13.703 -13.048 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.060 -12.561 -16.513 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.953 -15.422 -15.275 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.776 -14.421 -17.958 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.695 -15.834 -17.345 1.00 64.04 H new ATOM 425 N CYS A 30 12.631 -10.846 -11.140 1.00 44.54 N ATOM 426 CA CYS A 30 12.436 -11.379 -9.797 1.00 1.53 C ATOM 427 C CYS A 30 12.738 -12.875 -9.757 1.00 31.32 C ATOM 428 O CYS A 30 12.773 -13.540 -10.791 1.00 74.25 O ATOM 429 CB CYS A 30 11.003 -11.124 -9.327 1.00 64.32 C ATOM 430 SG CYS A 30 10.795 -9.583 -8.378 1.00 55.01 S ATOM 0 H CYS A 30 11.827 -10.956 -11.758 1.00 44.54 H new ATOM 0 HA CYS A 30 13.127 -10.868 -9.126 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.347 -11.094 -10.197 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.679 -11.963 -8.712 1.00 64.32 H new ATOM 435 N LYS A 31 12.956 -13.396 -8.554 1.00 1.34 N ATOM 436 CA LYS A 31 13.253 -14.812 -8.377 1.00 53.31 C ATOM 437 C LYS A 31 12.512 -15.377 -7.168 1.00 30.41 C ATOM 438 O LYS A 31 12.241 -14.662 -6.204 1.00 2.12 O ATOM 439 CB LYS A 31 14.760 -15.020 -8.207 1.00 64.22 C ATOM 440 CG LYS A 31 15.594 -14.331 -9.274 1.00 62.34 C ATOM 441 CD LYS A 31 15.357 -14.939 -10.645 1.00 21.52 C ATOM 442 CE LYS A 31 16.522 -15.817 -11.075 1.00 41.12 C ATOM 443 NZ LYS A 31 16.093 -16.886 -12.019 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.932 -12.858 -7.687 1.00 1.34 H new ATOM 0 HA LYS A 31 12.917 -15.342 -9.268 1.00 53.31 H new ATOM 0 HB2 LYS A 31 15.061 -14.650 -7.227 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.975 -16.088 -8.224 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.350 -13.269 -9.299 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.651 -14.409 -9.018 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.441 -15.530 -10.629 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.210 -14.144 -11.376 1.00 21.52 H new ATOM 0 HE2 LYS A 31 17.286 -15.200 -11.548 1.00 41.12 H new ATOM 0 HE3 LYS A 31 16.978 -16.271 -10.195 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 16.916 -17.462 -12.288 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 15.382 -17.490 -11.559 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.681 -16.453 -12.870 1.00 11.43 H new ATOM 457 N VAL A 32 12.188 -16.664 -7.228 1.00 34.04 N ATOM 458 CA VAL A 32 11.480 -17.325 -6.138 1.00 65.25 C ATOM 459 C VAL A 32 12.170 -18.627 -5.743 1.00 2.32 C ATOM 460 O VAL A 32 12.479 -19.460 -6.596 1.00 22.20 O ATOM 461 CB VAL A 32 10.019 -17.627 -6.519 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.960 -18.552 -7.724 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.274 -18.229 -5.337 1.00 60.31 C ATOM 0 H VAL A 32 12.404 -17.270 -8.019 1.00 34.04 H new ATOM 0 HA VAL A 32 11.493 -16.639 -5.291 1.00 65.25 H new ATOM 0 HB VAL A 32 9.531 -16.690 -6.788 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.919 -18.753 -7.977 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.455 -18.077 -8.572 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.464 -19.489 -7.488 1.00 11.10 H new ATOM 0 HG21 VAL A 32 8.243 -18.436 -5.624 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.760 -19.157 -5.035 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.284 -17.526 -4.504 1.00 60.31 H new ATOM 473 N LEU A 33 12.408 -18.795 -4.448 1.00 35.50 N ATOM 474 CA LEU A 33 13.060 -19.996 -3.939 1.00 75.13 C ATOM 475 C LEU A 33 12.081 -21.164 -3.877 1.00 13.13 C ATOM 476 O LEU A 33 11.178 -21.186 -3.041 1.00 43.41 O ATOM 477 CB LEU A 33 13.647 -19.733 -2.551 1.00 4.12 C ATOM 478 CG LEU A 33 14.623 -18.560 -2.446 1.00 42.40 C ATOM 479 CD1 LEU A 33 14.740 -18.092 -1.004 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.987 -18.951 -2.994 1.00 62.44 C ATOM 0 H LEU A 33 12.159 -18.114 -3.730 1.00 35.50 H new ATOM 0 HA LEU A 33 13.866 -20.259 -4.624 1.00 75.13 H new ATOM 0 HB2 LEU A 33 12.824 -19.558 -1.858 1.00 4.12 H new ATOM 0 HB3 LEU A 33 14.158 -20.636 -2.218 1.00 4.12 H new ATOM 0 HG LEU A 33 14.236 -17.735 -3.044 1.00 42.40 H new ATOM 0 HD11 LEU A 33 15.438 -17.257 -0.948 1.00 61.02 H new ATOM 0 HD12 LEU A 33 13.762 -17.772 -0.645 1.00 61.02 H new ATOM 0 HD13 LEU A 33 15.104 -18.911 -0.384 1.00 61.02 H new ATOM 0 HD21 LEU A 33 16.669 -18.104 -2.911 1.00 62.44 H new ATOM 0 HD22 LEU A 33 16.381 -19.791 -2.423 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.890 -19.238 -4.041 1.00 62.44 H new