USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 177 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 4 THR OG1 : rot 40:sc= 1.2 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.492 K(o=-0.49,f=-2.5!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 26:sc= 1.32 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.683 K(o=-0.68,f=-0.093) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.766 0.321 -0.268 1.00 22.12 N ATOM 2 CA CYS A 1 2.617 0.137 -1.437 1.00 25.00 C ATOM 3 C CYS A 1 2.199 -1.101 -2.225 1.00 52.34 C ATOM 4 O CYS A 1 2.258 -1.117 -3.454 1.00 45.40 O ATOM 5 CB CYS A 1 4.082 0.014 -1.013 1.00 63.30 C ATOM 6 SG CYS A 1 4.862 1.597 -0.562 1.00 15.33 S ATOM 0 HA CYS A 1 2.503 1.010 -2.079 1.00 25.00 H new ATOM 0 HB2 CYS A 1 4.147 -0.666 -0.163 1.00 63.30 H new ATOM 0 HB3 CYS A 1 4.648 -0.438 -1.827 1.00 63.30 H new ATOM 11 N GLY A 2 1.774 -2.137 -1.508 1.00 45.03 N ATOM 12 CA GLY A 2 1.352 -3.365 -2.157 1.00 11.52 C ATOM 13 C GLY A 2 2.449 -4.409 -2.191 1.00 64.53 C ATOM 14 O GLY A 2 2.689 -5.032 -3.225 1.00 62.21 O ATOM 0 H GLY A 2 1.714 -2.148 -0.490 1.00 45.03 H new ATOM 0 HA2 GLY A 2 0.486 -3.770 -1.634 1.00 11.52 H new ATOM 0 HA3 GLY A 2 1.034 -3.143 -3.176 1.00 11.52 H new ATOM 18 N GLU A 3 3.118 -4.601 -1.059 1.00 4.45 N ATOM 19 CA GLU A 3 4.198 -5.576 -0.965 1.00 44.12 C ATOM 20 C GLU A 3 4.134 -6.334 0.358 1.00 70.14 C ATOM 21 O GLU A 3 3.212 -6.144 1.152 1.00 42.12 O ATOM 22 CB GLU A 3 5.555 -4.882 -1.103 1.00 23.25 C ATOM 23 CG GLU A 3 5.832 -4.358 -2.502 1.00 11.25 C ATOM 24 CD GLU A 3 6.568 -5.363 -3.366 1.00 43.51 C ATOM 25 OE1 GLU A 3 6.728 -6.520 -2.926 1.00 63.13 O ATOM 26 OE2 GLU A 3 6.984 -4.990 -4.483 1.00 64.44 O ATOM 0 H GLU A 3 2.931 -4.094 -0.194 1.00 4.45 H new ATOM 0 HA GLU A 3 4.079 -6.291 -1.779 1.00 44.12 H new ATOM 0 HB2 GLU A 3 5.603 -4.052 -0.398 1.00 23.25 H new ATOM 0 HB3 GLU A 3 6.342 -5.583 -0.824 1.00 23.25 H new ATOM 0 HG2 GLU A 3 4.889 -4.095 -2.981 1.00 11.25 H new ATOM 0 HG3 GLU A 3 6.421 -3.443 -2.433 1.00 11.25 H new ATOM 33 N THR A 4 5.120 -7.196 0.588 1.00 40.32 N ATOM 34 CA THR A 4 5.176 -7.984 1.812 1.00 34.22 C ATOM 35 C THR A 4 6.613 -8.159 2.289 1.00 60.24 C ATOM 36 O THR A 4 7.483 -8.584 1.528 1.00 72.43 O ATOM 37 CB THR A 4 4.539 -9.373 1.615 1.00 24.13 C ATOM 38 OG1 THR A 4 4.908 -10.238 2.695 1.00 61.40 O ATOM 39 CG2 THR A 4 4.978 -9.987 0.294 1.00 0.13 C ATOM 0 H THR A 4 5.891 -7.366 -0.058 1.00 40.32 H new ATOM 0 HA THR A 4 4.611 -7.437 2.566 1.00 34.22 H new ATOM 0 HB THR A 4 3.456 -9.253 1.599 1.00 24.13 H new ATOM 0 HG1 THR A 4 4.890 -9.736 3.537 1.00 61.40 H new ATOM 0 HG21 THR A 4 4.516 -10.967 0.177 1.00 0.13 H new ATOM 0 HG22 THR A 4 4.671 -9.340 -0.528 1.00 0.13 H new ATOM 0 HG23 THR A 4 6.063 -10.094 0.285 1.00 0.13 H new ATOM 47 N CYS A 5 6.857 -7.830 3.553 1.00 53.54 N ATOM 48 CA CYS A 5 8.189 -7.950 4.132 1.00 62.33 C ATOM 49 C CYS A 5 8.256 -9.127 5.101 1.00 2.45 C ATOM 50 O CYS A 5 8.460 -8.945 6.302 1.00 50.21 O ATOM 51 CB CYS A 5 8.573 -6.657 4.854 1.00 65.33 C ATOM 52 SG CYS A 5 7.347 -6.097 6.078 1.00 12.22 S ATOM 0 H CYS A 5 6.148 -7.478 4.196 1.00 53.54 H new ATOM 0 HA CYS A 5 8.896 -8.128 3.322 1.00 62.33 H new ATOM 0 HB2 CYS A 5 9.530 -6.804 5.355 1.00 65.33 H new ATOM 0 HB3 CYS A 5 8.718 -5.870 4.114 1.00 65.33 H new ATOM 57 N VAL A 6 8.084 -10.334 4.572 1.00 55.40 N ATOM 58 CA VAL A 6 8.126 -11.540 5.389 1.00 34.24 C ATOM 59 C VAL A 6 9.430 -11.628 6.173 1.00 45.11 C ATOM 60 O VAL A 6 9.492 -12.257 7.228 1.00 21.41 O ATOM 61 CB VAL A 6 7.971 -12.807 4.528 1.00 72.52 C ATOM 62 CG1 VAL A 6 7.927 -14.049 5.406 1.00 0.52 C ATOM 63 CG2 VAL A 6 6.724 -12.713 3.661 1.00 31.25 C ATOM 0 H VAL A 6 7.914 -10.502 3.580 1.00 55.40 H new ATOM 0 HA VAL A 6 7.290 -11.479 6.086 1.00 34.24 H new ATOM 0 HB VAL A 6 8.838 -12.886 3.872 1.00 72.52 H new ATOM 0 HG11 VAL A 6 7.817 -14.934 4.779 1.00 0.52 H new ATOM 0 HG12 VAL A 6 8.851 -14.123 5.979 1.00 0.52 H new ATOM 0 HG13 VAL A 6 7.081 -13.981 6.090 1.00 0.52 H new ATOM 0 HG21 VAL A 6 6.630 -13.617 3.059 1.00 31.25 H new ATOM 0 HG22 VAL A 6 5.845 -12.608 4.297 1.00 31.25 H new ATOM 0 HG23 VAL A 6 6.802 -11.846 3.004 1.00 31.25 H new ATOM 73 N GLY A 7 10.473 -10.991 5.649 1.00 43.22 N ATOM 74 CA GLY A 7 11.764 -11.009 6.313 1.00 53.25 C ATOM 75 C GLY A 7 11.857 -9.985 7.426 1.00 0.14 C ATOM 76 O GLY A 7 12.720 -10.082 8.298 1.00 42.14 O ATOM 0 H GLY A 7 10.447 -10.463 4.777 1.00 43.22 H new ATOM 0 HA2 GLY A 7 11.945 -12.003 6.722 1.00 53.25 H new ATOM 0 HA3 GLY A 7 12.549 -10.818 5.581 1.00 53.25 H new ATOM 80 N GLY A 8 10.966 -8.998 7.398 1.00 71.42 N ATOM 81 CA GLY A 8 10.970 -7.965 8.417 1.00 60.30 C ATOM 82 C GLY A 8 11.780 -6.751 8.008 1.00 12.23 C ATOM 83 O GLY A 8 12.376 -6.080 8.851 1.00 2.33 O ATOM 0 H GLY A 8 10.241 -8.896 6.687 1.00 71.42 H new ATOM 0 HA2 GLY A 8 9.944 -7.660 8.625 1.00 60.30 H new ATOM 0 HA3 GLY A 8 11.375 -8.374 9.343 1.00 60.30 H new ATOM 87 N THR A 9 11.804 -6.467 6.710 1.00 54.13 N ATOM 88 CA THR A 9 12.549 -5.327 6.190 1.00 34.12 C ATOM 89 C THR A 9 11.782 -4.633 5.070 1.00 33.32 C ATOM 90 O THR A 9 11.706 -5.139 3.950 1.00 43.32 O ATOM 91 CB THR A 9 13.932 -5.753 5.663 1.00 74.14 C ATOM 92 OG1 THR A 9 14.538 -4.670 4.949 1.00 65.34 O ATOM 93 CG2 THR A 9 13.813 -6.965 4.751 1.00 61.21 C ATOM 0 H THR A 9 11.316 -7.011 5.999 1.00 54.13 H new ATOM 0 HA THR A 9 12.683 -4.632 7.019 1.00 34.12 H new ATOM 0 HB THR A 9 14.556 -6.020 6.516 1.00 74.14 H new ATOM 0 HG1 THR A 9 15.418 -4.948 4.618 1.00 65.34 H new ATOM 0 HG21 THR A 9 14.802 -7.248 4.391 1.00 61.21 H new ATOM 0 HG22 THR A 9 13.377 -7.796 5.305 1.00 61.21 H new ATOM 0 HG23 THR A 9 13.174 -6.720 3.902 1.00 61.21 H new ATOM 101 N CYS A 10 11.214 -3.472 5.379 1.00 30.31 N ATOM 102 CA CYS A 10 10.453 -2.708 4.399 1.00 55.04 C ATOM 103 C CYS A 10 10.539 -1.212 4.689 1.00 70.34 C ATOM 104 O CYS A 10 9.641 -0.449 4.336 1.00 1.45 O ATOM 105 CB CYS A 10 8.989 -3.155 4.398 1.00 42.35 C ATOM 106 SG CYS A 10 8.310 -3.472 2.737 1.00 31.13 S ATOM 0 H CYS A 10 11.267 -3.040 6.301 1.00 30.31 H new ATOM 0 HA CYS A 10 10.884 -2.895 3.415 1.00 55.04 H new ATOM 0 HB2 CYS A 10 8.897 -4.062 4.996 1.00 42.35 H new ATOM 0 HB3 CYS A 10 8.386 -2.389 4.885 1.00 42.35 H new ATOM 111 N ASN A 11 11.627 -0.802 5.333 1.00 73.02 N ATOM 112 CA ASN A 11 11.831 0.602 5.671 1.00 70.04 C ATOM 113 C ASN A 11 12.105 1.429 4.418 1.00 62.41 C ATOM 114 O ASN A 11 13.213 1.414 3.881 1.00 44.41 O ATOM 115 CB ASN A 11 12.993 0.747 6.656 1.00 53.24 C ATOM 116 CG ASN A 11 14.266 0.098 6.148 1.00 73.00 C ATOM 117 OD1 ASN A 11 14.396 -1.126 6.152 1.00 75.23 O ATOM 118 ND2 ASN A 11 15.213 0.918 5.708 1.00 21.00 N ATOM 0 H ASN A 11 12.380 -1.422 5.631 1.00 73.02 H new ATOM 0 HA ASN A 11 10.919 0.974 6.138 1.00 70.04 H new ATOM 0 HB2 ASN A 11 13.177 1.805 6.843 1.00 53.24 H new ATOM 0 HB3 ASN A 11 12.715 0.298 7.610 1.00 53.24 H new ATOM 0 HD21 ASN A 11 16.092 0.539 5.355 1.00 21.00 H new ATOM 0 HD22 ASN A 11 15.062 1.927 5.723 1.00 21.00 H new ATOM 125 N THR A 12 11.088 2.150 3.957 1.00 70.32 N ATOM 126 CA THR A 12 11.218 2.982 2.768 1.00 43.13 C ATOM 127 C THR A 12 10.626 4.368 2.999 1.00 70.42 C ATOM 128 O THR A 12 9.789 4.572 3.878 1.00 53.51 O ATOM 129 CB THR A 12 10.527 2.337 1.552 1.00 52.03 C ATOM 130 OG1 THR A 12 9.589 1.347 1.989 1.00 11.55 O ATOM 131 CG2 THR A 12 11.549 1.699 0.624 1.00 62.44 C ATOM 0 H THR A 12 10.165 2.174 4.390 1.00 70.32 H new ATOM 0 HA THR A 12 12.284 3.075 2.563 1.00 43.13 H new ATOM 0 HB THR A 12 10.001 3.119 1.005 1.00 52.03 H new ATOM 0 HG1 THR A 12 9.153 0.943 1.210 1.00 11.55 H new ATOM 0 HG21 THR A 12 11.037 1.250 -0.227 1.00 62.44 H new ATOM 0 HG22 THR A 12 12.244 2.460 0.269 1.00 62.44 H new ATOM 0 HG23 THR A 12 12.100 0.929 1.164 1.00 62.44 H new ATOM 139 N PRO A 13 11.068 5.343 2.192 1.00 43.33 N ATOM 140 CA PRO A 13 10.594 6.727 2.289 1.00 73.13 C ATOM 141 C PRO A 13 9.145 6.876 1.837 1.00 70.22 C ATOM 142 O PRO A 13 8.874 7.142 0.667 1.00 53.22 O ATOM 143 CB PRO A 13 11.529 7.489 1.347 1.00 53.43 C ATOM 144 CG PRO A 13 11.993 6.469 0.366 1.00 24.30 C ATOM 145 CD PRO A 13 12.066 5.171 1.122 1.00 35.10 C ATOM 0 HA PRO A 13 10.611 7.093 3.316 1.00 73.13 H new ATOM 0 HB2 PRO A 13 11.009 8.308 0.850 1.00 53.43 H new ATOM 0 HB3 PRO A 13 12.367 7.926 1.890 1.00 53.43 H new ATOM 0 HG2 PRO A 13 11.303 6.393 -0.474 1.00 24.30 H new ATOM 0 HG3 PRO A 13 12.967 6.737 -0.045 1.00 24.30 H new ATOM 0 HD2 PRO A 13 11.828 4.320 0.484 1.00 35.10 H new ATOM 0 HD3 PRO A 13 13.063 4.997 1.527 1.00 35.10 H new ATOM 153 N GLY A 14 8.217 6.702 2.773 1.00 52.20 N ATOM 154 CA GLY A 14 6.807 6.822 2.451 1.00 72.41 C ATOM 155 C GLY A 14 6.055 5.520 2.646 1.00 63.32 C ATOM 156 O GLY A 14 4.857 5.439 2.374 1.00 40.12 O ATOM 0 H GLY A 14 8.416 6.480 3.748 1.00 52.20 H new ATOM 0 HA2 GLY A 14 6.359 7.594 3.077 1.00 72.41 H new ATOM 0 HA3 GLY A 14 6.700 7.148 1.416 1.00 72.41 H new ATOM 160 N CYS A 15 6.760 4.496 3.117 1.00 40.43 N ATOM 161 CA CYS A 15 6.153 3.191 3.346 1.00 25.40 C ATOM 162 C CYS A 15 6.790 2.499 4.548 1.00 30.30 C ATOM 163 O CYS A 15 7.984 2.654 4.808 1.00 33.33 O ATOM 164 CB CYS A 15 6.299 2.312 2.102 1.00 52.00 C ATOM 165 SG CYS A 15 4.717 1.715 1.424 1.00 13.41 S ATOM 0 H CYS A 15 7.752 4.546 3.347 1.00 40.43 H new ATOM 0 HA CYS A 15 5.094 3.342 3.554 1.00 25.40 H new ATOM 0 HB2 CYS A 15 6.823 2.877 1.331 1.00 52.00 H new ATOM 0 HB3 CYS A 15 6.924 1.453 2.348 1.00 52.00 H new ATOM 170 N THR A 16 5.985 1.734 5.279 1.00 75.24 N ATOM 171 CA THR A 16 6.467 1.019 6.453 1.00 24.31 C ATOM 172 C THR A 16 6.234 -0.482 6.318 1.00 53.40 C ATOM 173 O THR A 16 5.475 -0.927 5.457 1.00 71.15 O ATOM 174 CB THR A 16 5.781 1.520 7.738 1.00 50.03 C ATOM 175 OG1 THR A 16 4.365 1.597 7.538 1.00 20.15 O ATOM 176 CG2 THR A 16 6.317 2.886 8.140 1.00 75.04 C ATOM 0 H THR A 16 4.995 1.594 5.078 1.00 75.24 H new ATOM 0 HA THR A 16 7.537 1.213 6.522 1.00 24.31 H new ATOM 0 HB THR A 16 5.997 0.813 8.539 1.00 50.03 H new ATOM 0 HG1 THR A 16 4.099 0.966 6.837 1.00 20.15 H new ATOM 0 HG21 THR A 16 5.818 3.219 9.050 1.00 75.04 H new ATOM 0 HG22 THR A 16 7.390 2.818 8.319 1.00 75.04 H new ATOM 0 HG23 THR A 16 6.128 3.601 7.340 1.00 75.04 H new ATOM 184 N CYS A 17 6.890 -1.257 7.174 1.00 34.45 N ATOM 185 CA CYS A 17 6.753 -2.709 7.151 1.00 4.35 C ATOM 186 C CYS A 17 5.585 -3.159 8.023 1.00 33.21 C ATOM 187 O CYS A 17 5.328 -2.584 9.080 1.00 15.25 O ATOM 188 CB CYS A 17 8.047 -3.371 7.631 1.00 54.10 C ATOM 189 SG CYS A 17 8.000 -5.192 7.615 1.00 52.13 S ATOM 0 H CYS A 17 7.522 -0.904 7.893 1.00 34.45 H new ATOM 0 HA CYS A 17 6.555 -3.015 6.124 1.00 4.35 H new ATOM 0 HB2 CYS A 17 8.870 -3.034 7.001 1.00 54.10 H new ATOM 0 HB3 CYS A 17 8.262 -3.032 8.645 1.00 54.10 H new ATOM 194 N SER A 18 4.881 -4.192 7.572 1.00 72.35 N ATOM 195 CA SER A 18 3.737 -4.718 8.308 1.00 63.42 C ATOM 196 C SER A 18 3.685 -6.240 8.214 1.00 34.33 C ATOM 197 O SER A 18 2.663 -6.815 7.838 1.00 12.25 O ATOM 198 CB SER A 18 2.437 -4.118 7.770 1.00 42.24 C ATOM 199 OG SER A 18 1.388 -4.245 8.713 1.00 12.34 O ATOM 0 H SER A 18 5.083 -4.682 6.700 1.00 72.35 H new ATOM 0 HA SER A 18 3.851 -4.439 9.356 1.00 63.42 H new ATOM 0 HB2 SER A 18 2.590 -3.066 7.531 1.00 42.24 H new ATOM 0 HB3 SER A 18 2.159 -4.618 6.842 1.00 42.24 H new ATOM 0 HG SER A 18 0.569 -3.853 8.346 1.00 12.34 H new ATOM 205 N TRP A 19 4.793 -6.886 8.559 1.00 74.22 N ATOM 206 CA TRP A 19 4.874 -8.342 8.514 1.00 12.11 C ATOM 207 C TRP A 19 3.545 -8.974 8.915 1.00 4.31 C ATOM 208 O TRP A 19 2.878 -8.532 9.851 1.00 24.41 O ATOM 209 CB TRP A 19 5.988 -8.840 9.436 1.00 44.42 C ATOM 210 CG TRP A 19 6.262 -10.307 9.298 1.00 2.32 C ATOM 211 CD1 TRP A 19 7.280 -10.888 8.598 1.00 23.30 C ATOM 212 CD2 TRP A 19 5.506 -11.377 9.874 1.00 32.30 C ATOM 213 NE1 TRP A 19 7.202 -12.256 8.704 1.00 64.01 N ATOM 214 CE2 TRP A 19 6.123 -12.581 9.482 1.00 21.31 C ATOM 215 CE3 TRP A 19 4.369 -11.436 10.684 1.00 34.11 C ATOM 216 CZ2 TRP A 19 5.639 -13.827 9.872 1.00 21.05 C ATOM 217 CZ3 TRP A 19 3.889 -12.673 11.070 1.00 23.34 C ATOM 218 CH2 TRP A 19 4.524 -13.855 10.665 1.00 22.04 C ATOM 0 H TRP A 19 5.647 -6.425 8.873 1.00 74.22 H new ATOM 0 HA TRP A 19 5.101 -8.637 7.489 1.00 12.11 H new ATOM 0 HB2 TRP A 19 6.902 -8.285 9.222 1.00 44.42 H new ATOM 0 HB3 TRP A 19 5.718 -8.624 10.470 1.00 44.42 H new ATOM 0 HD1 TRP A 19 8.035 -10.352 8.043 1.00 23.30 H new ATOM 0 HE1 TRP A 19 7.844 -12.921 8.273 1.00 64.01 H new ATOM 0 HE3 TRP A 19 3.874 -10.531 11.003 1.00 34.11 H new ATOM 0 HZ2 TRP A 19 6.126 -14.739 9.560 1.00 21.05 H new ATOM 0 HZ3 TRP A 19 3.010 -12.730 11.694 1.00 23.34 H new ATOM 0 HH2 TRP A 19 4.126 -14.806 10.985 1.00 22.04 H new ATOM 229 N PRO A 20 3.150 -10.032 8.192 1.00 20.01 N ATOM 230 CA PRO A 20 3.935 -10.566 7.075 1.00 4.23 C ATOM 231 C PRO A 20 3.948 -9.626 5.874 1.00 21.43 C ATOM 232 O PRO A 20 4.963 -9.490 5.191 1.00 73.45 O ATOM 233 CB PRO A 20 3.214 -11.870 6.726 1.00 25.33 C ATOM 234 CG PRO A 20 1.814 -11.665 7.190 1.00 12.22 C ATOM 235 CD PRO A 20 1.905 -10.789 8.409 1.00 45.32 C ATOM 0 HA PRO A 20 4.983 -10.701 7.341 1.00 4.23 H new ATOM 0 HB2 PRO A 20 3.251 -12.068 5.655 1.00 25.33 H new ATOM 0 HB3 PRO A 20 3.675 -12.723 7.224 1.00 25.33 H new ATOM 0 HG2 PRO A 20 1.211 -11.193 6.414 1.00 12.22 H new ATOM 0 HG3 PRO A 20 1.339 -12.617 7.428 1.00 12.22 H new ATOM 0 HD2 PRO A 20 1.042 -10.128 8.494 1.00 45.32 H new ATOM 0 HD3 PRO A 20 1.947 -11.378 9.325 1.00 45.32 H new ATOM 243 N VAL A 21 2.814 -8.979 5.623 1.00 65.31 N ATOM 244 CA VAL A 21 2.696 -8.051 4.505 1.00 50.11 C ATOM 245 C VAL A 21 3.563 -6.816 4.722 1.00 62.03 C ATOM 246 O VAL A 21 4.375 -6.768 5.647 1.00 73.23 O ATOM 247 CB VAL A 21 1.236 -7.609 4.295 1.00 54.30 C ATOM 248 CG1 VAL A 21 0.321 -8.819 4.185 1.00 65.45 C ATOM 249 CG2 VAL A 21 0.789 -6.694 5.425 1.00 34.25 C ATOM 0 H VAL A 21 1.965 -9.081 6.179 1.00 65.31 H new ATOM 0 HA VAL A 21 3.039 -8.581 3.616 1.00 50.11 H new ATOM 0 HB VAL A 21 1.175 -7.052 3.360 1.00 54.30 H new ATOM 0 HG11 VAL A 21 -0.706 -8.486 4.037 1.00 65.45 H new ATOM 0 HG12 VAL A 21 0.629 -9.432 3.338 1.00 65.45 H new ATOM 0 HG13 VAL A 21 0.383 -9.407 5.101 1.00 65.45 H new ATOM 0 HG21 VAL A 21 -0.245 -6.391 5.261 1.00 34.25 H new ATOM 0 HG22 VAL A 21 0.865 -7.224 6.374 1.00 34.25 H new ATOM 0 HG23 VAL A 21 1.426 -5.810 5.451 1.00 34.25 H new ATOM 259 N CYS A 22 3.386 -5.817 3.863 1.00 24.40 N ATOM 260 CA CYS A 22 4.152 -4.581 3.959 1.00 2.34 C ATOM 261 C CYS A 22 3.342 -3.397 3.439 1.00 72.12 C ATOM 262 O CYS A 22 2.624 -3.511 2.446 1.00 20.22 O ATOM 263 CB CYS A 22 5.459 -4.703 3.174 1.00 62.15 C ATOM 264 SG CYS A 22 6.375 -3.137 3.005 1.00 71.31 S ATOM 0 H CYS A 22 2.718 -5.840 3.092 1.00 24.40 H new ATOM 0 HA CYS A 22 4.383 -4.407 5.010 1.00 2.34 H new ATOM 0 HB2 CYS A 22 6.099 -5.435 3.667 1.00 62.15 H new ATOM 0 HB3 CYS A 22 5.238 -5.091 2.180 1.00 62.15 H new ATOM 269 N GLY A 23 3.463 -2.260 4.117 1.00 51.20 N ATOM 270 CA GLY A 23 2.737 -1.072 3.709 1.00 53.45 C ATOM 271 C GLY A 23 2.468 -0.130 4.866 1.00 41.15 C ATOM 272 O GLY A 23 3.366 0.582 5.318 1.00 73.33 O ATOM 0 H GLY A 23 4.051 -2.141 4.942 1.00 51.20 H new ATOM 0 HA2 GLY A 23 3.307 -0.547 2.942 1.00 53.45 H new ATOM 0 HA3 GLY A 23 1.790 -1.366 3.257 1.00 53.45 H new ATOM 276 N HIS A 24 1.229 -0.123 5.346 1.00 74.32 N ATOM 277 CA HIS A 24 0.844 0.740 6.457 1.00 32.50 C ATOM 278 C HIS A 24 -0.036 -0.014 7.451 1.00 44.35 C ATOM 279 O HIS A 24 -0.218 -1.226 7.339 1.00 63.31 O ATOM 280 CB HIS A 24 0.106 1.975 5.940 1.00 62.24 C ATOM 281 CG HIS A 24 0.807 2.660 4.807 1.00 1.44 C ATOM 282 ND1 HIS A 24 1.524 3.828 4.963 1.00 63.11 N ATOM 283 CD2 HIS A 24 0.899 2.336 3.497 1.00 64.43 C ATOM 284 CE1 HIS A 24 2.026 4.192 3.796 1.00 11.45 C ATOM 285 NE2 HIS A 24 1.662 3.303 2.890 1.00 12.41 N ATOM 0 H HIS A 24 0.474 -0.705 4.983 1.00 74.32 H new ATOM 0 HA HIS A 24 1.752 1.057 6.970 1.00 32.50 H new ATOM 0 HB2 HIS A 24 -0.892 1.682 5.615 1.00 62.24 H new ATOM 0 HB3 HIS A 24 -0.020 2.683 6.760 1.00 62.24 H new ATOM 0 HD2 HIS A 24 0.455 1.476 3.017 1.00 64.43 H new ATOM 0 HE1 HIS A 24 2.631 5.068 3.614 1.00 11.45 H new ATOM 0 HE2 HIS A 24 1.908 3.330 1.900 1.00 12.41 H new ATOM 293 N PHE A 25 -0.578 0.712 8.422 1.00 11.53 N ATOM 294 CA PHE A 25 -1.437 0.113 9.437 1.00 60.44 C ATOM 295 C PHE A 25 -2.900 0.470 9.191 1.00 1.33 C ATOM 296 O PHE A 25 -3.805 -0.261 9.594 1.00 63.23 O ATOM 297 CB PHE A 25 -1.014 0.576 10.832 1.00 31.22 C ATOM 298 CG PHE A 25 -1.940 0.116 11.922 1.00 4.43 C ATOM 299 CD1 PHE A 25 -1.929 -1.202 12.349 1.00 43.03 C ATOM 300 CD2 PHE A 25 -2.820 1.003 12.521 1.00 31.11 C ATOM 301 CE1 PHE A 25 -2.780 -1.627 13.351 1.00 61.30 C ATOM 302 CE2 PHE A 25 -3.673 0.583 13.524 1.00 14.33 C ATOM 303 CZ PHE A 25 -3.652 -0.733 13.940 1.00 34.44 C ATOM 0 H PHE A 25 -0.438 1.717 8.528 1.00 11.53 H new ATOM 0 HA PHE A 25 -1.330 -0.970 9.374 1.00 60.44 H new ATOM 0 HB2 PHE A 25 -0.010 0.207 11.040 1.00 31.22 H new ATOM 0 HB3 PHE A 25 -0.963 1.665 10.845 1.00 31.22 H new ATOM 0 HD1 PHE A 25 -1.247 -1.905 11.893 1.00 43.03 H new ATOM 0 HD2 PHE A 25 -2.840 2.034 12.200 1.00 31.11 H new ATOM 0 HE1 PHE A 25 -2.763 -2.658 13.673 1.00 61.30 H new ATOM 0 HE2 PHE A 25 -4.355 1.284 13.982 1.00 14.33 H new ATOM 0 HZ PHE A 25 -4.317 -1.063 14.725 1.00 34.44 H new ATOM 313 N ARG A 26 -3.123 1.601 8.529 1.00 74.51 N ATOM 314 CA ARG A 26 -4.476 2.057 8.231 1.00 4.01 C ATOM 315 C ARG A 26 -5.044 1.321 7.022 1.00 71.53 C ATOM 316 O ARG A 26 -6.093 0.682 7.108 1.00 0.03 O ATOM 317 CB ARG A 26 -4.482 3.565 7.973 1.00 35.10 C ATOM 318 CG ARG A 26 -5.238 4.360 9.026 1.00 60.53 C ATOM 319 CD ARG A 26 -6.345 5.196 8.404 1.00 73.01 C ATOM 320 NE ARG A 26 -6.552 6.451 9.122 1.00 61.04 N ATOM 321 CZ ARG A 26 -7.667 7.168 9.042 1.00 52.22 C ATOM 322 NH1 ARG A 26 -8.671 6.756 8.280 1.00 12.12 N ATOM 323 NH2 ARG A 26 -7.780 8.300 9.725 1.00 20.13 N ATOM 0 H ARG A 26 -2.385 2.218 8.189 1.00 74.51 H new ATOM 0 HA ARG A 26 -5.105 1.840 9.094 1.00 4.01 H new ATOM 0 HB2 ARG A 26 -3.453 3.922 7.930 1.00 35.10 H new ATOM 0 HB3 ARG A 26 -4.927 3.756 6.997 1.00 35.10 H new ATOM 0 HG2 ARG A 26 -5.665 3.678 9.761 1.00 60.53 H new ATOM 0 HG3 ARG A 26 -4.545 5.011 9.559 1.00 60.53 H new ATOM 0 HD2 ARG A 26 -6.097 5.410 7.364 1.00 73.01 H new ATOM 0 HD3 ARG A 26 -7.273 4.624 8.399 1.00 73.01 H new ATOM 0 HE ARG A 26 -5.799 6.796 9.717 1.00 61.04 H new ATOM 0 HH11 ARG A 26 -8.588 5.886 7.753 1.00 12.12 H new ATOM 0 HH12 ARG A 26 -9.526 7.309 8.220 1.00 12.12 H new ATOM 0 HH21 ARG A 26 -7.010 8.620 10.312 1.00 20.13 H new ATOM 0 HH22 ARG A 26 -8.637 8.850 9.663 1.00 20.13 H new ATOM 337 N TRP A 27 -4.345 1.415 5.896 1.00 34.13 N ATOM 338 CA TRP A 27 -4.781 0.758 4.669 1.00 30.01 C ATOM 339 C TRP A 27 -3.993 -0.525 4.429 1.00 33.24 C ATOM 340 O TRP A 27 -4.440 -1.615 4.786 1.00 51.34 O ATOM 341 CB TRP A 27 -4.618 1.701 3.476 1.00 15.20 C ATOM 342 CG TRP A 27 -5.820 2.564 3.233 1.00 61.22 C ATOM 343 CD1 TRP A 27 -5.844 3.925 3.131 1.00 12.53 C ATOM 344 CD2 TRP A 27 -7.171 2.123 3.063 1.00 72.45 C ATOM 345 NE1 TRP A 27 -7.129 4.357 2.908 1.00 14.43 N ATOM 346 CE2 TRP A 27 -7.962 3.271 2.861 1.00 70.20 C ATOM 347 CE3 TRP A 27 -7.790 0.870 3.059 1.00 61.45 C ATOM 348 CZ2 TRP A 27 -9.338 3.201 2.659 1.00 21.44 C ATOM 349 CZ3 TRP A 27 -9.156 0.802 2.859 1.00 64.33 C ATOM 350 CH2 TRP A 27 -9.917 1.961 2.661 1.00 74.14 C ATOM 0 H TRP A 27 -3.475 1.939 5.807 1.00 34.13 H new ATOM 0 HA TRP A 27 -5.834 0.500 4.779 1.00 30.01 H new ATOM 0 HB2 TRP A 27 -3.749 2.338 3.642 1.00 15.20 H new ATOM 0 HB3 TRP A 27 -4.415 1.112 2.581 1.00 15.20 H new ATOM 0 HD1 TRP A 27 -4.980 4.568 3.213 1.00 12.53 H new ATOM 0 HE1 TRP A 27 -7.416 5.329 2.796 1.00 14.43 H new ATOM 0 HE3 TRP A 27 -7.211 -0.029 3.210 1.00 61.45 H new ATOM 0 HZ2 TRP A 27 -9.927 4.093 2.506 1.00 21.44 H new ATOM 0 HZ3 TRP A 27 -9.645 -0.161 2.855 1.00 64.33 H new ATOM 0 HH2 TRP A 27 -10.982 1.874 2.507 1.00 74.14 H new ATOM 361 N GLY A 28 -2.818 -0.389 3.823 1.00 2.21 N ATOM 362 CA GLY A 28 -1.987 -1.546 3.547 1.00 61.14 C ATOM 363 C GLY A 28 -1.559 -1.619 2.094 1.00 34.22 C ATOM 364 O GLY A 28 -1.785 -2.626 1.423 1.00 24.41 O ATOM 0 H GLY A 28 -2.426 0.502 3.518 1.00 2.21 H new ATOM 0 HA2 GLY A 28 -1.102 -1.514 4.182 1.00 61.14 H new ATOM 0 HA3 GLY A 28 -2.533 -2.452 3.808 1.00 61.14 H new ATOM 368 N VAL A 29 -0.942 -0.548 1.606 1.00 61.10 N ATOM 369 CA VAL A 29 -0.482 -0.494 0.223 1.00 34.53 C ATOM 370 C VAL A 29 0.800 0.321 0.102 1.00 53.55 C ATOM 371 O VAL A 29 0.789 1.542 0.263 1.00 73.34 O ATOM 372 CB VAL A 29 -1.554 0.113 -0.701 1.00 72.22 C ATOM 373 CG1 VAL A 29 -2.683 -0.880 -0.935 1.00 1.24 C ATOM 374 CG2 VAL A 29 -2.088 1.412 -0.116 1.00 62.32 C ATOM 0 H VAL A 29 -0.749 0.294 2.148 1.00 61.10 H new ATOM 0 HA VAL A 29 -0.286 -1.521 -0.086 1.00 34.53 H new ATOM 0 HB VAL A 29 -1.094 0.337 -1.664 1.00 72.22 H new ATOM 0 HG11 VAL A 29 -3.431 -0.433 -1.590 1.00 1.24 H new ATOM 0 HG12 VAL A 29 -2.284 -1.781 -1.401 1.00 1.24 H new ATOM 0 HG13 VAL A 29 -3.144 -1.138 0.018 1.00 1.24 H new ATOM 0 HG21 VAL A 29 -2.844 1.827 -0.782 1.00 62.32 H new ATOM 0 HG22 VAL A 29 -2.532 1.216 0.860 1.00 62.32 H new ATOM 0 HG23 VAL A 29 -1.271 2.125 -0.006 1.00 62.32 H new