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= -0.0106 X(o=-0.011,f=0) 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 USER MOD Single : A 28 LYS NZ :NH3+ -141:sc= -0.227 (180deg=-1.53!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 4.009 -4.612 -3.886 1.00 61.14 N ATOM 29 CA CYS A 3 5.380 -5.077 -4.052 1.00 54.52 C ATOM 30 C CYS A 3 5.530 -5.882 -5.340 1.00 4.43 C ATOM 31 O CYS A 3 4.556 -6.424 -5.863 1.00 45.13 O ATOM 32 CB CYS A 3 5.800 -5.929 -2.853 1.00 25.33 C ATOM 33 SG CYS A 3 4.908 -7.512 -2.716 1.00 61.41 S ATOM 0 HA CYS A 3 6.029 -4.203 -4.113 1.00 54.52 H new ATOM 0 HB2 CYS A 3 6.869 -6.131 -2.921 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.642 -5.355 -1.940 1.00 25.33 H new ATOM 38 N LYS A 4 6.757 -5.958 -5.844 1.00 51.35 N ATOM 39 CA LYS A 4 7.037 -6.698 -7.069 1.00 63.21 C ATOM 40 C LYS A 4 6.538 -8.135 -6.962 1.00 14.51 C ATOM 41 O LYS A 4 6.086 -8.568 -5.903 1.00 75.33 O ATOM 42 CB LYS A 4 8.538 -6.688 -7.363 1.00 74.44 C ATOM 43 CG LYS A 4 8.941 -5.689 -8.435 1.00 52.44 C ATOM 44 CD LYS A 4 8.528 -4.276 -8.064 1.00 1.14 C ATOM 45 CE LYS A 4 9.059 -3.259 -9.063 1.00 12.25 C ATOM 46 NZ LYS A 4 8.417 -1.926 -8.892 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.574 -5.516 -5.423 1.00 51.35 H new ATOM 0 HA LYS A 4 6.510 -6.209 -7.888 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.078 -6.460 -6.444 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.846 -7.686 -7.674 1.00 74.44 H new ATOM 0 HG2 LYS A 4 10.020 -5.727 -8.581 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.481 -5.966 -9.383 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.441 -4.213 -8.022 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.900 -4.037 -7.068 1.00 1.14 H new ATOM 0 HE2 LYS A 4 10.138 -3.161 -8.942 1.00 12.25 H new ATOM 0 HE3 LYS A 4 8.883 -3.619 -10.077 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 8.806 -1.261 -9.591 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 7.390 -2.015 -9.032 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 8.606 -1.570 -7.933 1.00 43.31 H new ATOM 60 N GLY A 5 6.625 -8.871 -8.067 1.00 61.21 N ATOM 61 CA GLY A 5 6.180 -10.252 -8.074 1.00 24.52 C ATOM 62 C GLY A 5 7.309 -11.224 -8.360 1.00 12.03 C ATOM 63 O GLY A 5 8.345 -11.195 -7.696 1.00 44.11 O ATOM 0 H GLY A 5 6.995 -8.535 -8.956 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.734 -10.492 -7.109 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.400 -10.375 -8.825 1.00 24.52 H new ATOM 67 N PHE A 6 7.108 -12.087 -9.350 1.00 74.41 N ATOM 68 CA PHE A 6 8.116 -13.073 -9.720 1.00 14.12 C ATOM 69 C PHE A 6 8.646 -12.808 -11.127 1.00 20.32 C ATOM 70 O PHE A 6 9.824 -13.028 -11.409 1.00 30.10 O ATOM 71 CB PHE A 6 7.532 -14.485 -9.641 1.00 62.42 C ATOM 72 CG PHE A 6 8.436 -15.541 -10.212 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.768 -15.608 -9.837 1.00 22.52 C ATOM 74 CD2 PHE A 6 7.953 -16.465 -11.124 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.602 -16.578 -10.360 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.782 -17.437 -11.651 1.00 4.40 C ATOM 77 CZ PHE A 6 10.108 -17.493 -11.268 1.00 31.41 C ATOM 0 H PHE A 6 6.256 -12.123 -9.910 1.00 74.41 H new ATOM 0 HA PHE A 6 8.945 -12.990 -9.017 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.320 -14.724 -8.599 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.581 -14.506 -10.173 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.159 -14.894 -9.128 1.00 22.52 H new ATOM 0 HD2 PHE A 6 6.917 -16.425 -11.427 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.638 -16.620 -10.059 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.394 -18.152 -12.361 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.758 -18.252 -11.679 1.00 31.41 H new ATOM 87 N TRP A 7 7.768 -12.335 -12.003 1.00 11.32 N ATOM 88 CA TRP A 7 8.145 -12.040 -13.381 1.00 4.43 C ATOM 89 C TRP A 7 8.291 -10.538 -13.595 1.00 5.24 C ATOM 90 O TRP A 7 8.551 -10.081 -14.709 1.00 41.31 O ATOM 91 CB TRP A 7 7.107 -12.609 -14.349 1.00 72.42 C ATOM 92 CG TRP A 7 7.644 -12.835 -15.730 1.00 54.44 C ATOM 93 CD1 TRP A 7 7.668 -11.936 -16.758 1.00 11.44 C ATOM 94 CD2 TRP A 7 8.232 -14.039 -16.234 1.00 32.22 C ATOM 95 NE1 TRP A 7 8.236 -12.509 -17.870 1.00 40.53 N ATOM 96 CE2 TRP A 7 8.591 -13.799 -17.575 1.00 53.24 C ATOM 97 CE3 TRP A 7 8.493 -15.297 -15.682 1.00 11.41 C ATOM 98 CZ2 TRP A 7 9.195 -14.769 -18.369 1.00 5.53 C ATOM 99 CZ3 TRP A 7 9.092 -16.260 -16.473 1.00 41.22 C ATOM 100 CH2 TRP A 7 9.438 -15.991 -17.804 1.00 75.31 C ATOM 0 H TRP A 7 6.790 -12.147 -11.784 1.00 11.32 H new ATOM 0 HA TRP A 7 9.108 -12.511 -13.577 1.00 4.43 H new ATOM 0 HB2 TRP A 7 6.731 -13.553 -13.954 1.00 72.42 H new ATOM 0 HB3 TRP A 7 6.259 -11.926 -14.404 1.00 72.42 H new ATOM 0 HD1 TRP A 7 7.295 -10.924 -16.705 1.00 11.44 H new ATOM 0 HE1 TRP A 7 8.372 -12.048 -18.770 1.00 40.53 H new ATOM 0 HE3 TRP A 7 8.231 -15.512 -14.657 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 9.463 -14.564 -19.395 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 9.297 -17.236 -16.058 1.00 41.22 H new ATOM 0 HH2 TRP A 7 9.906 -16.764 -18.396 1.00 75.31 H new ATOM 111 N LYS A 8 8.122 -9.772 -12.523 1.00 51.55 N ATOM 112 CA LYS A 8 8.235 -8.320 -12.593 1.00 1.40 C ATOM 113 C LYS A 8 9.672 -7.900 -12.886 1.00 33.31 C ATOM 114 O LYS A 8 10.570 -8.738 -12.960 1.00 34.14 O ATOM 115 CB LYS A 8 7.764 -7.687 -11.282 1.00 74.13 C ATOM 116 CG LYS A 8 6.253 -7.595 -11.158 1.00 62.42 C ATOM 117 CD LYS A 8 5.659 -6.696 -12.228 1.00 54.31 C ATOM 118 CE LYS A 8 4.281 -6.189 -11.830 1.00 64.31 C ATOM 119 NZ LYS A 8 3.562 -5.574 -12.980 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.906 -10.133 -11.594 1.00 51.55 H new ATOM 0 HA LYS A 8 7.600 -7.970 -13.407 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.154 -8.269 -10.447 1.00 74.13 H new ATOM 0 HB3 LYS A 8 8.188 -6.686 -11.199 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.819 -8.592 -11.237 1.00 62.42 H new ATOM 0 HG3 LYS A 8 5.991 -7.211 -10.172 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.323 -5.849 -12.402 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.588 -7.245 -13.167 1.00 54.31 H new ATOM 0 HE2 LYS A 8 3.691 -7.015 -11.433 1.00 64.31 H new ATOM 0 HE3 LYS A 8 4.381 -5.455 -11.030 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 2.628 -5.241 -12.667 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 4.112 -4.770 -13.343 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.443 -6.281 -13.733 1.00 3.33 H new ATOM 133 N SER A 9 9.881 -6.597 -13.050 1.00 2.23 N ATOM 134 CA SER A 9 11.209 -6.067 -13.336 1.00 24.10 C ATOM 135 C SER A 9 11.763 -5.310 -12.133 1.00 72.15 C ATOM 136 O SER A 9 11.168 -4.336 -11.670 1.00 12.02 O ATOM 137 CB SER A 9 11.160 -5.143 -14.555 1.00 32.24 C ATOM 138 OG SER A 9 10.989 -5.886 -15.750 1.00 32.31 O ATOM 0 H SER A 9 9.148 -5.890 -12.990 1.00 2.23 H new ATOM 0 HA SER A 9 11.870 -6.907 -13.551 1.00 24.10 H new ATOM 0 HB2 SER A 9 10.341 -4.432 -14.444 1.00 32.24 H new ATOM 0 HB3 SER A 9 12.080 -4.562 -14.612 1.00 32.24 H new ATOM 0 HG SER A 9 10.959 -5.274 -16.515 1.00 32.31 H new ATOM 144 N CYS A 10 12.906 -5.765 -11.631 1.00 31.30 N ATOM 145 CA CYS A 10 13.543 -5.134 -10.482 1.00 0.04 C ATOM 146 C CYS A 10 15.035 -4.932 -10.729 1.00 71.24 C ATOM 147 O CYS A 10 15.597 -5.474 -11.681 1.00 63.40 O ATOM 148 CB CYS A 10 13.333 -5.982 -9.226 1.00 71.41 C ATOM 149 SG CYS A 10 14.312 -7.518 -9.194 1.00 71.51 S ATOM 0 H CYS A 10 13.411 -6.570 -12.003 1.00 31.30 H new ATOM 0 HA CYS A 10 13.082 -4.157 -10.334 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.586 -5.384 -8.350 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.276 -6.236 -9.144 1.00 71.41 H new ATOM 154 N VAL A 11 15.671 -4.147 -9.865 1.00 11.35 N ATOM 155 CA VAL A 11 17.098 -3.874 -9.988 1.00 21.30 C ATOM 156 C VAL A 11 17.866 -4.408 -8.784 1.00 12.42 C ATOM 157 O VAL A 11 17.316 -4.588 -7.696 1.00 64.05 O ATOM 158 CB VAL A 11 17.371 -2.365 -10.127 1.00 2.54 C ATOM 159 CG1 VAL A 11 17.078 -1.898 -11.546 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.547 -1.579 -9.119 1.00 21.03 C ATOM 0 H VAL A 11 15.221 -3.689 -9.073 1.00 11.35 H new ATOM 0 HA VAL A 11 17.440 -4.383 -10.889 1.00 21.30 H new ATOM 0 HB VAL A 11 18.426 -2.184 -9.920 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.277 -0.829 -11.626 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.715 -2.439 -12.246 1.00 1.43 H new ATOM 0 HG13 VAL A 11 16.032 -2.091 -11.784 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.753 -0.515 -9.232 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.487 -1.764 -9.292 1.00 21.03 H new ATOM 0 HG23 VAL A 11 16.810 -1.894 -8.109 1.00 21.03 H new ATOM 170 N PRO A 12 19.167 -4.669 -8.980 1.00 12.43 N ATOM 171 CA PRO A 12 20.039 -5.186 -7.920 1.00 32.44 C ATOM 172 C PRO A 12 20.309 -4.149 -6.835 1.00 74.42 C ATOM 173 O PRO A 12 20.648 -3.004 -7.127 1.00 32.53 O ATOM 174 CB PRO A 12 21.332 -5.532 -8.663 1.00 14.43 C ATOM 175 CG PRO A 12 21.330 -4.646 -9.861 1.00 24.34 C ATOM 176 CD PRO A 12 19.887 -4.478 -10.250 1.00 32.14 C ATOM 0 HA PRO A 12 19.591 -6.032 -7.399 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.207 -5.352 -8.039 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.355 -6.584 -8.949 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.788 -3.683 -9.635 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.904 -5.089 -10.675 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.698 -3.492 -10.675 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.584 -5.211 -10.998 1.00 32.14 H new ATOM 184 N GLY A 13 20.157 -4.561 -5.580 1.00 4.33 N ATOM 185 CA GLY A 13 20.390 -3.656 -4.470 1.00 32.52 C ATOM 186 C GLY A 13 19.100 -3.144 -3.859 1.00 64.23 C ATOM 187 O GLY A 13 19.042 -2.853 -2.664 1.00 14.33 O ATOM 0 H GLY A 13 19.877 -5.505 -5.313 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.973 -4.168 -3.704 1.00 32.52 H new ATOM 0 HA3 GLY A 13 20.986 -2.811 -4.813 1.00 32.52 H new ATOM 191 N LYS A 14 18.062 -3.033 -4.681 1.00 0.04 N ATOM 192 CA LYS A 14 16.766 -2.552 -4.216 1.00 54.41 C ATOM 193 C LYS A 14 15.964 -3.681 -3.577 1.00 4.00 C ATOM 194 O LYS A 14 15.501 -3.562 -2.444 1.00 23.42 O ATOM 195 CB LYS A 14 15.977 -1.946 -5.379 1.00 54.03 C ATOM 196 CG LYS A 14 16.308 -0.488 -5.645 1.00 64.22 C ATOM 197 CD LYS A 14 17.756 -0.315 -6.071 1.00 44.52 C ATOM 198 CE LYS A 14 17.989 1.046 -6.712 1.00 40.23 C ATOM 199 NZ LYS A 14 18.178 2.115 -5.692 1.00 23.42 N1+ ATOM 0 H LYS A 14 18.093 -3.270 -5.673 1.00 0.04 H new ATOM 0 HA LYS A 14 16.940 -1.783 -3.463 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.174 -2.525 -6.281 1.00 54.03 H new ATOM 0 HB3 LYS A 14 14.911 -2.035 -5.169 1.00 54.03 H new ATOM 0 HG2 LYS A 14 15.650 -0.100 -6.423 1.00 64.22 H new ATOM 0 HG3 LYS A 14 16.119 0.099 -4.746 1.00 64.22 H new ATOM 0 HD2 LYS A 14 18.407 -0.427 -5.204 1.00 44.52 H new ATOM 0 HD3 LYS A 14 18.026 -1.102 -6.776 1.00 44.52 H new ATOM 0 HE2 LYS A 14 18.868 0.999 -7.355 1.00 40.23 H new ATOM 0 HE3 LYS A 14 17.141 1.297 -7.349 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 18.334 3.026 -6.169 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 17.330 2.178 -5.094 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 19.003 1.888 -5.100 1.00 23.42 H new ATOM 213 N ASN A 15 15.805 -4.778 -4.312 1.00 73.20 N ATOM 214 CA ASN A 15 15.060 -5.929 -3.817 1.00 14.34 C ATOM 215 C ASN A 15 13.607 -5.556 -3.536 1.00 64.14 C ATOM 216 O ASN A 15 13.089 -5.812 -2.450 1.00 51.44 O ATOM 217 CB ASN A 15 15.712 -6.475 -2.544 1.00 54.45 C ATOM 218 CG ASN A 15 15.347 -7.924 -2.284 1.00 41.41 C ATOM 219 OD1 ASN A 15 14.666 -8.239 -1.308 1.00 64.21 O ATOM 220 ND2 ASN A 15 15.801 -8.814 -3.160 1.00 32.42 N ATOM 0 H ASN A 15 16.183 -4.893 -5.253 1.00 73.20 H new ATOM 0 HA ASN A 15 15.077 -6.700 -4.587 1.00 14.34 H new ATOM 0 HB2 ASN A 15 16.795 -6.385 -2.626 1.00 54.45 H new ATOM 0 HB3 ASN A 15 15.405 -5.867 -1.693 1.00 54.45 H new ATOM 0 HD21 ASN A 15 15.588 -9.804 -3.038 1.00 32.42 H new ATOM 0 HD22 ASN A 15 16.362 -8.507 -3.955 1.00 32.42 H new ATOM 227 N GLU A 16 12.955 -4.952 -4.525 1.00 32.33 N ATOM 228 CA GLU A 16 11.562 -4.544 -4.386 1.00 13.41 C ATOM 229 C GLU A 16 10.654 -5.760 -4.226 1.00 64.50 C ATOM 230 O GLU A 16 9.563 -5.665 -3.664 1.00 74.33 O ATOM 231 CB GLU A 16 11.124 -3.722 -5.599 1.00 71.25 C ATOM 232 CG GLU A 16 11.838 -2.387 -5.719 1.00 14.43 C ATOM 233 CD GLU A 16 11.490 -1.435 -4.591 1.00 4.31 C ATOM 234 OE1 GLU A 16 10.326 -0.990 -4.528 1.00 53.21 O ATOM 235 OE2 GLU A 16 12.384 -1.136 -3.772 1.00 72.13 O1- ATOM 0 H GLU A 16 13.370 -4.735 -5.431 1.00 32.33 H new ATOM 0 HA GLU A 16 11.478 -3.928 -3.491 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.302 -4.302 -6.504 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.050 -3.546 -5.539 1.00 71.25 H new ATOM 0 HG2 GLU A 16 12.915 -2.555 -5.728 1.00 14.43 H new ATOM 0 HG3 GLU A 16 11.579 -1.925 -6.672 1.00 14.43 H new ATOM 242 N CYS A 17 11.112 -6.904 -4.725 1.00 11.40 N ATOM 243 CA CYS A 17 10.343 -8.139 -4.639 1.00 22.31 C ATOM 244 C CYS A 17 9.896 -8.404 -3.204 1.00 74.41 C ATOM 245 O CYS A 17 10.505 -7.915 -2.253 1.00 72.35 O ATOM 246 CB CYS A 17 11.171 -9.318 -5.153 1.00 4.44 C ATOM 247 SG CYS A 17 11.762 -9.120 -6.865 1.00 32.42 S ATOM 0 H CYS A 17 12.013 -7.001 -5.193 1.00 11.40 H new ATOM 0 HA CYS A 17 9.456 -8.028 -5.262 1.00 22.31 H new ATOM 0 HB2 CYS A 17 12.030 -9.458 -4.497 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.570 -10.225 -5.090 1.00 4.44 H new ATOM 252 N CYS A 18 8.829 -9.182 -3.056 1.00 55.14 N ATOM 253 CA CYS A 18 8.300 -9.512 -1.739 1.00 24.25 C ATOM 254 C CYS A 18 9.277 -10.390 -0.965 1.00 71.35 C ATOM 255 O CYS A 18 10.170 -11.007 -1.547 1.00 42.53 O ATOM 256 CB CYS A 18 6.952 -10.225 -1.872 1.00 74.34 C ATOM 257 SG CYS A 18 5.723 -9.312 -2.858 1.00 70.23 S ATOM 0 H CYS A 18 8.314 -9.596 -3.833 1.00 55.14 H new ATOM 0 HA CYS A 18 8.159 -8.582 -1.188 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.113 -11.202 -2.327 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.546 -10.400 -0.876 1.00 74.34 H new ATOM 262 N SER A 19 9.103 -10.443 0.353 1.00 22.25 N ATOM 263 CA SER A 19 9.973 -11.243 1.207 1.00 43.45 C ATOM 264 C SER A 19 10.046 -12.684 0.710 1.00 70.33 C ATOM 265 O SER A 19 9.029 -13.292 0.383 1.00 11.24 O ATOM 266 CB SER A 19 9.469 -11.215 2.652 1.00 33.12 C ATOM 267 OG SER A 19 9.905 -12.358 3.367 1.00 24.23 O ATOM 0 H SER A 19 8.368 -9.942 0.851 1.00 22.25 H new ATOM 0 HA SER A 19 10.974 -10.813 1.170 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.828 -10.313 3.148 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.380 -11.171 2.660 1.00 33.12 H new ATOM 0 HG SER A 19 9.571 -12.315 4.287 1.00 24.23 H new ATOM 273 N GLY A 20 11.260 -13.224 0.658 1.00 54.32 N ATOM 274 CA GLY A 20 11.446 -14.589 0.201 1.00 63.31 C ATOM 275 C GLY A 20 11.915 -14.659 -1.238 1.00 44.33 C ATOM 276 O GLY A 20 12.466 -15.671 -1.671 1.00 41.02 O ATOM 0 H GLY A 20 12.118 -12.741 0.924 1.00 54.32 H new ATOM 0 HA2 GLY A 20 12.173 -15.088 0.842 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.507 -15.134 0.301 1.00 63.31 H new ATOM 280 N TYR A 21 11.694 -13.581 -1.984 1.00 22.43 N ATOM 281 CA TYR A 21 12.094 -13.527 -3.385 1.00 33.31 C ATOM 282 C TYR A 21 13.444 -12.832 -3.539 1.00 73.24 C ATOM 283 O TYR A 21 13.773 -11.916 -2.787 1.00 45.31 O ATOM 284 CB TYR A 21 11.035 -12.795 -4.211 1.00 52.44 C ATOM 285 CG TYR A 21 9.715 -13.529 -4.289 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.889 -13.634 -3.178 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.294 -14.116 -5.476 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.683 -14.305 -3.244 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.089 -14.788 -5.553 1.00 54.23 C ATOM 290 CZ TYR A 21 7.287 -14.880 -4.434 1.00 12.33 C ATOM 291 OH TYR A 21 6.086 -15.547 -4.505 1.00 53.32 O ATOM 0 H TYR A 21 11.240 -12.734 -1.642 1.00 22.43 H new ATOM 0 HA TYR A 21 12.188 -14.550 -3.750 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.868 -11.808 -3.779 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.416 -12.641 -5.221 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.195 -13.183 -2.245 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.919 -14.046 -6.354 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.054 -14.379 -2.369 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.777 -15.239 -6.484 1.00 54.23 H new ATOM 0 HH TYR A 21 5.956 -15.892 -5.413 1.00 53.32 H new ATOM 301 N ALA A 22 14.221 -13.276 -4.521 1.00 51.33 N ATOM 302 CA ALA A 22 15.535 -12.697 -4.778 1.00 3.12 C ATOM 303 C ALA A 22 15.539 -11.903 -6.079 1.00 1.44 C ATOM 304 O ALA A 22 14.621 -12.017 -6.892 1.00 35.51 O ATOM 305 CB ALA A 22 16.594 -13.789 -4.819 1.00 41.01 C ATOM 0 H ALA A 22 13.964 -14.035 -5.152 1.00 51.33 H new ATOM 0 HA ALA A 22 15.769 -12.011 -3.964 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.570 -13.343 -5.012 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.616 -14.311 -3.862 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.356 -14.497 -5.613 1.00 41.01 H new ATOM 311 N CYS A 23 16.579 -11.097 -6.271 1.00 21.01 N ATOM 312 CA CYS A 23 16.703 -10.282 -7.473 1.00 23.22 C ATOM 313 C CYS A 23 17.924 -10.698 -8.289 1.00 64.21 C ATOM 314 O CYS A 23 19.004 -10.915 -7.741 1.00 75.42 O ATOM 315 CB CYS A 23 16.804 -8.801 -7.103 1.00 63.31 C ATOM 316 SG CYS A 23 15.254 -7.870 -7.328 1.00 53.32 S ATOM 0 H CYS A 23 17.348 -10.991 -5.609 1.00 21.01 H new ATOM 0 HA CYS A 23 15.811 -10.438 -8.080 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.117 -8.718 -6.062 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.584 -8.339 -7.708 1.00 63.31 H new ATOM 321 N SER A 24 17.743 -10.807 -9.601 1.00 62.22 N ATOM 322 CA SER A 24 18.828 -11.200 -10.492 1.00 42.32 C ATOM 323 C SER A 24 19.135 -10.094 -11.496 1.00 4.53 C ATOM 324 O SER A 24 18.321 -9.789 -12.368 1.00 35.33 O ATOM 325 CB SER A 24 18.466 -12.491 -11.232 1.00 23.52 C ATOM 326 OG SER A 24 19.467 -13.478 -11.054 1.00 60.13 O ATOM 0 H SER A 24 16.855 -10.629 -10.071 1.00 62.22 H new ATOM 0 HA SER A 24 19.718 -11.373 -9.886 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.510 -12.868 -10.867 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.341 -12.282 -12.295 1.00 23.52 H new ATOM 0 HG SER A 24 19.295 -14.231 -11.657 1.00 60.13 H new ATOM 332 N SER A 25 20.315 -9.496 -11.366 1.00 53.21 N ATOM 333 CA SER A 25 20.730 -8.420 -12.259 1.00 62.51 C ATOM 334 C SER A 25 21.036 -8.959 -13.654 1.00 52.10 C ATOM 335 O SER A 25 21.008 -8.219 -14.637 1.00 0.11 O ATOM 336 CB SER A 25 21.959 -7.706 -11.695 1.00 3.21 C ATOM 337 OG SER A 25 22.536 -6.845 -12.661 1.00 24.10 O ATOM 0 H SER A 25 21.001 -9.738 -10.651 1.00 53.21 H new ATOM 0 HA SER A 25 19.908 -7.708 -12.336 1.00 62.51 H new ATOM 0 HB2 SER A 25 21.677 -7.131 -10.813 1.00 3.21 H new ATOM 0 HB3 SER A 25 22.696 -8.442 -11.373 1.00 3.21 H new ATOM 0 HG SER A 25 23.319 -6.399 -12.276 1.00 24.10 H new ATOM 343 N ARG A 26 21.326 -10.253 -13.730 1.00 62.31 N ATOM 344 CA ARG A 26 21.639 -10.893 -15.003 1.00 24.03 C ATOM 345 C ARG A 26 20.556 -10.603 -16.038 1.00 71.54 C ATOM 346 O ARG A 26 20.851 -10.225 -17.172 1.00 33.12 O ATOM 347 CB ARG A 26 21.790 -12.403 -14.816 1.00 32.33 C ATOM 348 CG ARG A 26 22.715 -13.053 -15.832 1.00 34.31 C ATOM 349 CD ARG A 26 22.008 -13.293 -17.157 1.00 74.15 C ATOM 350 NE ARG A 26 22.710 -14.271 -17.982 1.00 34.12 N ATOM 351 CZ ARG A 26 22.187 -14.824 -19.071 1.00 62.23 C ATOM 352 NH1 ARG A 26 20.965 -14.495 -19.465 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 22.889 -15.707 -19.771 1.00 25.53 N ATOM 0 H ARG A 26 21.351 -10.880 -12.926 1.00 62.31 H new ATOM 0 HA ARG A 26 22.582 -10.483 -15.365 1.00 24.03 H new ATOM 0 HB2 ARG A 26 22.169 -12.600 -13.813 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.807 -12.869 -14.882 1.00 32.33 H new ATOM 0 HG2 ARG A 26 23.585 -12.416 -15.993 1.00 34.31 H new ATOM 0 HG3 ARG A 26 23.082 -14.001 -15.437 1.00 34.31 H new ATOM 0 HD2 ARG A 26 20.992 -13.640 -16.968 1.00 74.15 H new ATOM 0 HD3 ARG A 26 21.927 -12.352 -17.700 1.00 74.15 H new ATOM 0 HE ARG A 26 23.653 -14.545 -17.708 1.00 34.12 H new ATOM 0 HH11 ARG A 26 20.423 -13.815 -18.932 1.00 4.20 H new ATOM 0 HH12 ARG A 26 20.567 -14.922 -20.302 1.00 4.20 H new ATOM 0 HH21 ARG A 26 23.831 -15.961 -19.473 1.00 25.53 H new ATOM 0 HH22 ARG A 26 22.487 -16.131 -20.607 1.00 25.53 H new ATOM 367 N ASP A 27 19.302 -10.782 -15.638 1.00 53.53 N ATOM 368 CA ASP A 27 18.174 -10.540 -16.531 1.00 64.32 C ATOM 369 C ASP A 27 17.312 -9.390 -16.017 1.00 51.53 C ATOM 370 O ASP A 27 16.337 -8.995 -16.657 1.00 70.30 O ATOM 371 CB ASP A 27 17.326 -11.805 -16.671 1.00 24.43 C ATOM 372 CG ASP A 27 17.456 -12.439 -18.042 1.00 71.42 C ATOM 373 OD1 ASP A 27 16.870 -11.899 -19.003 1.00 34.43 O1- ATOM 374 OD2 ASP A 27 18.143 -13.477 -18.153 1.00 61.54 O ATOM 0 H ASP A 27 19.041 -11.093 -14.703 1.00 53.53 H new ATOM 0 HA ASP A 27 18.569 -10.267 -17.509 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.626 -12.526 -15.910 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.280 -11.561 -16.484 1.00 24.43 H new ATOM 379 N LYS A 28 17.677 -8.856 -14.856 1.00 24.22 N ATOM 380 CA LYS A 28 16.939 -7.752 -14.255 1.00 42.13 C ATOM 381 C LYS A 28 15.485 -8.139 -14.010 1.00 72.43 C ATOM 382 O LYS A 28 14.566 -7.438 -14.436 1.00 12.12 O ATOM 383 CB LYS A 28 17.005 -6.517 -15.156 1.00 42.20 C ATOM 384 CG LYS A 28 18.285 -5.715 -14.997 1.00 61.11 C ATOM 385 CD LYS A 28 18.183 -4.360 -15.679 1.00 63.24 C ATOM 386 CE LYS A 28 17.455 -3.350 -14.808 1.00 34.52 C ATOM 387 NZ LYS A 28 15.994 -3.313 -15.101 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.481 -9.171 -14.312 1.00 24.22 H new ATOM 0 HA LYS A 28 17.401 -7.519 -13.295 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.910 -6.831 -16.196 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.153 -5.873 -14.938 1.00 42.20 H new ATOM 0 HG2 LYS A 28 18.498 -5.575 -13.937 1.00 61.11 H new ATOM 0 HG3 LYS A 28 19.120 -6.274 -15.419 1.00 61.11 H new ATOM 0 HD2 LYS A 28 19.183 -3.991 -15.908 1.00 63.24 H new ATOM 0 HD3 LYS A 28 17.658 -4.468 -16.628 1.00 63.24 H new ATOM 0 HE2 LYS A 28 17.608 -3.599 -13.758 1.00 34.52 H new ATOM 0 HE3 LYS A 28 17.882 -2.360 -14.966 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 15.657 -2.330 -15.064 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 15.820 -3.703 -16.049 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 15.484 -3.881 -14.395 1.00 25.10 H new ATOM 401 N TRP A 29 15.282 -9.256 -13.321 1.00 31.41 N ATOM 402 CA TRP A 29 13.938 -9.735 -13.019 1.00 42.43 C ATOM 403 C TRP A 29 13.849 -10.234 -11.581 1.00 31.51 C ATOM 404 O TRP A 29 14.803 -10.115 -10.811 1.00 3.13 O ATOM 405 CB TRP A 29 13.543 -10.852 -13.986 1.00 32.13 C ATOM 406 CG TRP A 29 14.546 -11.965 -14.049 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.538 -12.227 -13.148 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.654 -12.963 -15.070 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.256 -13.328 -13.546 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.733 -13.799 -14.721 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.944 -13.235 -16.241 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.118 -14.883 -15.505 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.327 -14.312 -17.018 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.405 -15.126 -16.647 1.00 64.04 C ATOM 0 H TRP A 29 16.031 -9.847 -12.961 1.00 31.41 H new ATOM 0 HA TRP A 29 13.246 -8.901 -13.138 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.578 -11.259 -13.685 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.415 -10.431 -14.983 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.730 -11.653 -12.254 1.00 40.14 H new ATOM 0 HE1 TRP A 29 17.050 -13.730 -13.047 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.110 -12.615 -16.535 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.950 -15.510 -15.222 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.786 -14.530 -17.927 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.678 -15.961 -17.275 1.00 64.04 H new ATOM 425 N CYS A 30 12.698 -10.794 -11.224 1.00 44.54 N ATOM 426 CA CYS A 30 12.483 -11.311 -9.878 1.00 1.53 C ATOM 427 C CYS A 30 12.779 -12.807 -9.817 1.00 31.32 C ATOM 428 O CYS A 30 12.873 -13.475 -10.847 1.00 74.25 O ATOM 429 CB CYS A 30 11.045 -11.046 -9.431 1.00 64.32 C ATOM 430 SG CYS A 30 10.801 -9.427 -8.632 1.00 55.01 S ATOM 0 H CYS A 30 11.899 -10.901 -11.849 1.00 44.54 H new ATOM 0 HA CYS A 30 13.167 -10.795 -9.204 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.388 -11.114 -10.298 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.741 -11.831 -8.738 1.00 64.32 H new ATOM 435 N LYS A 31 12.924 -13.327 -8.603 1.00 1.34 N ATOM 436 CA LYS A 31 13.207 -14.743 -8.405 1.00 53.31 C ATOM 437 C LYS A 31 12.431 -15.291 -7.212 1.00 30.41 C ATOM 438 O LYS A 31 12.159 -14.571 -6.251 1.00 2.12 O ATOM 439 CB LYS A 31 14.708 -14.960 -8.195 1.00 64.22 C ATOM 440 CG LYS A 31 15.572 -14.299 -9.254 1.00 62.34 C ATOM 441 CD LYS A 31 15.367 -14.935 -10.618 1.00 21.52 C ATOM 442 CE LYS A 31 16.544 -15.819 -11.004 1.00 41.12 C ATOM 443 NZ LYS A 31 16.139 -16.908 -11.935 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.850 -12.788 -7.740 1.00 1.34 H new ATOM 0 HA LYS A 31 12.890 -15.280 -9.299 1.00 53.31 H new ATOM 0 HB2 LYS A 31 14.989 -14.573 -7.215 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.914 -16.030 -8.186 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.334 -13.237 -9.308 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.621 -14.377 -8.969 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.452 -15.528 -10.610 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.235 -14.155 -11.368 1.00 21.52 H new ATOM 0 HE2 LYS A 31 17.317 -15.210 -11.472 1.00 41.12 H new ATOM 0 HE3 LYS A 31 16.982 -16.254 -10.105 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 16.969 -17.487 -12.174 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 15.420 -17.505 -11.479 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.745 -16.493 -12.804 1.00 11.43 H new ATOM 457 N VAL A 32 12.080 -16.573 -7.279 1.00 34.04 N ATOM 458 CA VAL A 32 11.338 -17.218 -6.202 1.00 65.25 C ATOM 459 C VAL A 32 11.991 -18.534 -5.798 1.00 2.32 C ATOM 460 O VAL A 32 12.328 -19.360 -6.647 1.00 22.20 O ATOM 461 CB VAL A 32 9.878 -17.486 -6.610 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.820 -18.443 -7.790 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.087 -18.032 -5.430 1.00 60.31 C ATOM 0 H VAL A 32 12.298 -17.184 -8.067 1.00 34.04 H new ATOM 0 HA VAL A 32 11.351 -16.534 -5.354 1.00 65.25 H new ATOM 0 HB VAL A 32 9.426 -16.543 -6.916 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.780 -18.620 -8.064 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.349 -18.008 -8.638 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.289 -19.388 -7.516 1.00 11.10 H new ATOM 0 HG21 VAL A 32 8.057 -18.216 -5.736 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.537 -18.965 -5.091 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.100 -17.307 -4.617 1.00 60.31 H new ATOM 473 N LEU A 33 12.167 -18.725 -4.495 1.00 35.50 N ATOM 474 CA LEU A 33 12.781 -19.943 -3.975 1.00 75.13 C ATOM 475 C LEU A 33 11.828 -21.128 -4.100 1.00 13.13 C ATOM 476 O LEU A 33 10.639 -21.016 -3.798 1.00 43.41 O ATOM 477 CB LEU A 33 13.185 -19.750 -2.512 1.00 4.12 C ATOM 478 CG LEU A 33 14.065 -18.537 -2.214 1.00 42.40 C ATOM 479 CD1 LEU A 33 13.904 -18.103 -0.766 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.524 -18.848 -2.519 1.00 62.44 C ATOM 0 H LEU A 33 11.893 -18.052 -3.779 1.00 35.50 H new ATOM 0 HA LEU A 33 13.672 -20.153 -4.566 1.00 75.13 H new ATOM 0 HB2 LEU A 33 12.278 -19.672 -1.913 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.710 -20.645 -2.180 1.00 4.12 H new ATOM 0 HG LEU A 33 13.747 -17.716 -2.856 1.00 42.40 H new ATOM 0 HD11 LEU A 33 14.538 -17.238 -0.573 1.00 61.02 H new ATOM 0 HD12 LEU A 33 12.863 -17.839 -0.579 1.00 61.02 H new ATOM 0 HD13 LEU A 33 14.195 -18.921 -0.107 1.00 61.02 H new ATOM 0 HD21 LEU A 33 16.136 -17.973 -2.301 1.00 62.44 H new ATOM 0 HD22 LEU A 33 15.854 -19.684 -1.903 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.628 -19.110 -3.572 1.00 62.44 H new