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 Set 1.1: A 16 THR OG1 : rot 63:sc= 0.973 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -1.62 K(o=-0.64,f=-2.9) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0454 K(o=-0.045,f=-2) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.579 USER MOD Single : A 18 SER OG : rot 122:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.064 0.029 -0.630 1.00 1.04 N ATOM 2 CA CYS A 1 2.365 -0.181 -1.253 1.00 22.04 C ATOM 3 C CYS A 1 2.397 -1.503 -2.014 1.00 32.32 C ATOM 4 O CYS A 1 3.047 -1.619 -3.052 1.00 13.21 O ATOM 5 CB CYS A 1 3.470 -0.163 -0.194 1.00 52.32 C ATOM 6 SG CYS A 1 3.516 1.359 0.806 1.00 44.33 S ATOM 0 HA CYS A 1 2.536 0.630 -1.961 1.00 22.04 H new ATOM 0 HB2 CYS A 1 3.336 -1.017 0.470 1.00 52.32 H new ATOM 0 HB3 CYS A 1 4.434 -0.290 -0.687 1.00 52.32 H new ATOM 11 N GLY A 2 1.689 -2.499 -1.489 1.00 31.01 N ATOM 12 CA GLY A 2 1.649 -3.800 -2.131 1.00 51.34 C ATOM 13 C GLY A 2 3.015 -4.453 -2.204 1.00 40.55 C ATOM 14 O GLY A 2 3.581 -4.602 -3.287 1.00 34.21 O ATOM 0 H GLY A 2 1.143 -2.428 -0.631 1.00 31.01 H new ATOM 0 HA2 GLY A 2 0.967 -4.451 -1.584 1.00 51.34 H new ATOM 0 HA3 GLY A 2 1.247 -3.692 -3.138 1.00 51.34 H new ATOM 18 N GLU A 3 3.547 -4.840 -1.049 1.00 74.33 N ATOM 19 CA GLU A 3 4.856 -5.478 -0.988 1.00 24.11 C ATOM 20 C GLU A 3 4.908 -6.507 0.138 1.00 62.22 C ATOM 21 O GLU A 3 3.913 -6.747 0.822 1.00 10.15 O ATOM 22 CB GLU A 3 5.951 -4.428 -0.784 1.00 74.14 C ATOM 23 CG GLU A 3 6.323 -3.683 -2.055 1.00 54.41 C ATOM 24 CD GLU A 3 6.964 -4.583 -3.093 1.00 52.02 C ATOM 25 OE1 GLU A 3 7.957 -5.261 -2.759 1.00 24.23 O ATOM 26 OE2 GLU A 3 6.471 -4.609 -4.241 1.00 20.15 O ATOM 0 H GLU A 3 3.092 -4.723 -0.144 1.00 74.33 H new ATOM 0 HA GLU A 3 5.026 -5.991 -1.935 1.00 24.11 H new ATOM 0 HB2 GLU A 3 5.618 -3.709 -0.035 1.00 74.14 H new ATOM 0 HB3 GLU A 3 6.840 -4.915 -0.385 1.00 74.14 H new ATOM 0 HG2 GLU A 3 5.429 -3.226 -2.479 1.00 54.41 H new ATOM 0 HG3 GLU A 3 7.009 -2.873 -1.809 1.00 54.41 H new ATOM 33 N THR A 4 6.076 -7.114 0.324 1.00 63.14 N ATOM 34 CA THR A 4 6.259 -8.118 1.364 1.00 71.41 C ATOM 35 C THR A 4 7.201 -7.617 2.453 1.00 72.44 C ATOM 36 O THR A 4 8.086 -6.801 2.195 1.00 52.12 O ATOM 37 CB THR A 4 6.815 -9.433 0.784 1.00 3.34 C ATOM 38 OG1 THR A 4 7.435 -9.186 -0.482 1.00 45.24 O ATOM 39 CG2 THR A 4 5.708 -10.463 0.621 1.00 64.34 C ATOM 0 H THR A 4 6.910 -6.927 -0.233 1.00 63.14 H new ATOM 0 HA THR A 4 5.277 -8.307 1.797 1.00 71.41 H new ATOM 0 HB THR A 4 7.556 -9.827 1.480 1.00 3.34 H new ATOM 0 HG1 THR A 4 7.787 -10.026 -0.843 1.00 45.24 H new ATOM 0 HG21 THR A 4 6.124 -11.383 0.210 1.00 64.34 H new ATOM 0 HG22 THR A 4 5.258 -10.670 1.592 1.00 64.34 H new ATOM 0 HG23 THR A 4 4.947 -10.075 -0.056 1.00 64.34 H new ATOM 47 N CYS A 5 7.006 -8.112 3.671 1.00 51.44 N ATOM 48 CA CYS A 5 7.838 -7.714 4.800 1.00 61.52 C ATOM 49 C CYS A 5 7.950 -8.846 5.817 1.00 23.13 C ATOM 50 O CYS A 5 8.121 -8.606 7.013 1.00 61.23 O ATOM 51 CB CYS A 5 7.262 -6.466 5.471 1.00 41.14 C ATOM 52 SG CYS A 5 8.451 -5.571 6.521 1.00 42.41 S ATOM 0 H CYS A 5 6.279 -8.789 3.901 1.00 51.44 H new ATOM 0 HA CYS A 5 8.835 -7.487 4.423 1.00 61.52 H new ATOM 0 HB2 CYS A 5 6.893 -5.789 4.700 1.00 41.14 H new ATOM 0 HB3 CYS A 5 6.404 -6.756 6.078 1.00 41.14 H new ATOM 57 N VAL A 6 7.853 -10.081 5.334 1.00 4.32 N ATOM 58 CA VAL A 6 7.945 -11.250 6.200 1.00 22.03 C ATOM 59 C VAL A 6 9.218 -11.214 7.039 1.00 62.35 C ATOM 60 O VAL A 6 9.223 -11.628 8.197 1.00 12.22 O ATOM 61 CB VAL A 6 7.917 -12.556 5.385 1.00 62.24 C ATOM 62 CG1 VAL A 6 7.995 -13.763 6.307 1.00 63.53 C ATOM 63 CG2 VAL A 6 6.668 -12.616 4.519 1.00 60.44 C ATOM 0 H VAL A 6 7.711 -10.297 4.347 1.00 4.32 H new ATOM 0 HA VAL A 6 7.078 -11.224 6.860 1.00 22.03 H new ATOM 0 HB VAL A 6 8.788 -12.574 4.729 1.00 62.24 H new ATOM 0 HG11 VAL A 6 7.974 -14.677 5.713 1.00 63.53 H new ATOM 0 HG12 VAL A 6 8.921 -13.724 6.880 1.00 63.53 H new ATOM 0 HG13 VAL A 6 7.146 -13.755 6.990 1.00 63.53 H new ATOM 0 HG21 VAL A 6 6.664 -13.546 3.950 1.00 60.44 H new ATOM 0 HG22 VAL A 6 5.783 -12.576 5.154 1.00 60.44 H new ATOM 0 HG23 VAL A 6 6.661 -11.770 3.832 1.00 60.44 H new ATOM 73 N GLY A 7 10.298 -10.716 6.444 1.00 62.20 N ATOM 74 CA GLY A 7 11.563 -10.635 7.151 1.00 61.13 C ATOM 75 C GLY A 7 11.663 -9.397 8.020 1.00 64.22 C ATOM 76 O GLY A 7 12.581 -9.271 8.829 1.00 44.11 O ATOM 0 H GLY A 7 10.319 -10.367 5.486 1.00 62.20 H new ATOM 0 HA2 GLY A 7 11.686 -11.522 7.772 1.00 61.13 H new ATOM 0 HA3 GLY A 7 12.380 -10.636 6.429 1.00 61.13 H new ATOM 80 N GLY A 8 10.716 -8.479 7.851 1.00 23.23 N ATOM 81 CA GLY A 8 10.721 -7.256 8.632 1.00 24.24 C ATOM 82 C GLY A 8 11.561 -6.166 7.997 1.00 3.01 C ATOM 83 O GLY A 8 11.792 -5.117 8.600 1.00 34.23 O ATOM 0 H GLY A 8 9.946 -8.561 7.187 1.00 23.23 H new ATOM 0 HA2 GLY A 8 9.698 -6.900 8.750 1.00 24.24 H new ATOM 0 HA3 GLY A 8 11.102 -7.468 9.631 1.00 24.24 H new ATOM 87 N THR A 9 12.023 -6.413 6.775 1.00 52.10 N ATOM 88 CA THR A 9 12.844 -5.446 6.058 1.00 5.34 C ATOM 89 C THR A 9 12.097 -4.868 4.862 1.00 33.31 C ATOM 90 O THR A 9 12.186 -5.390 3.750 1.00 34.34 O ATOM 91 CB THR A 9 14.161 -6.079 5.570 1.00 74.44 C ATOM 92 OG1 THR A 9 14.817 -5.199 4.651 1.00 54.15 O ATOM 93 CG2 THR A 9 13.899 -7.419 4.898 1.00 44.03 C ATOM 0 H THR A 9 11.842 -7.275 6.261 1.00 52.10 H new ATOM 0 HA THR A 9 13.073 -4.645 6.760 1.00 5.34 H new ATOM 0 HB THR A 9 14.803 -6.243 6.435 1.00 74.44 H new ATOM 0 HG1 THR A 9 15.654 -5.608 4.347 1.00 54.15 H new ATOM 0 HG21 THR A 9 14.843 -7.848 4.561 1.00 44.03 H new ATOM 0 HG22 THR A 9 13.426 -8.096 5.609 1.00 44.03 H new ATOM 0 HG23 THR A 9 13.240 -7.274 4.042 1.00 44.03 H new ATOM 101 N CYS A 10 11.360 -3.788 5.096 1.00 10.53 N ATOM 102 CA CYS A 10 10.596 -3.138 4.038 1.00 62.01 C ATOM 103 C CYS A 10 10.460 -1.642 4.305 1.00 43.31 C ATOM 104 O CYS A 10 9.369 -1.081 4.213 1.00 21.20 O ATOM 105 CB CYS A 10 9.210 -3.774 3.917 1.00 12.30 C ATOM 106 SG CYS A 10 8.335 -3.362 2.373 1.00 1.11 S ATOM 0 H CYS A 10 11.275 -3.344 6.010 1.00 10.53 H new ATOM 0 HA CYS A 10 11.134 -3.274 3.100 1.00 62.01 H new ATOM 0 HB2 CYS A 10 9.312 -4.857 3.987 1.00 12.30 H new ATOM 0 HB3 CYS A 10 8.601 -3.456 4.763 1.00 12.30 H new ATOM 111 N ASN A 11 11.577 -1.001 4.636 1.00 61.54 N ATOM 112 CA ASN A 11 11.583 0.430 4.916 1.00 21.44 C ATOM 113 C ASN A 11 11.843 1.232 3.645 1.00 2.32 C ATOM 114 O ASN A 11 12.930 1.170 3.069 1.00 72.31 O ATOM 115 CB ASN A 11 12.645 0.760 5.968 1.00 74.24 C ATOM 116 CG ASN A 11 12.312 0.177 7.328 1.00 65.24 C ATOM 117 OD1 ASN A 11 11.392 -0.630 7.462 1.00 64.15 O ATOM 118 ND2 ASN A 11 13.062 0.584 8.345 1.00 44.30 N ATOM 0 H ASN A 11 12.489 -1.450 4.717 1.00 61.54 H new ATOM 0 HA ASN A 11 10.601 0.704 5.302 1.00 21.44 H new ATOM 0 HB2 ASN A 11 13.611 0.377 5.638 1.00 74.24 H new ATOM 0 HB3 ASN A 11 12.744 1.842 6.054 1.00 74.24 H new ATOM 0 HD21 ASN A 11 12.886 0.226 9.284 1.00 44.30 H new ATOM 0 HD22 ASN A 11 13.814 1.255 8.188 1.00 44.30 H new ATOM 125 N THR A 12 10.838 1.988 3.213 1.00 63.43 N ATOM 126 CA THR A 12 10.957 2.802 2.010 1.00 2.31 C ATOM 127 C THR A 12 10.463 4.223 2.257 1.00 0.14 C ATOM 128 O THR A 12 9.694 4.486 3.182 1.00 54.42 O ATOM 129 CB THR A 12 10.166 2.192 0.838 1.00 53.52 C ATOM 130 OG1 THR A 12 9.229 1.227 1.329 1.00 61.12 O ATOM 131 CG2 THR A 12 11.103 1.534 -0.163 1.00 72.04 C ATOM 0 H THR A 12 9.933 2.053 3.679 1.00 63.43 H new ATOM 0 HA THR A 12 12.015 2.828 1.749 1.00 2.31 H new ATOM 0 HB THR A 12 9.629 2.995 0.334 1.00 53.52 H new ATOM 0 HG1 THR A 12 8.729 0.845 0.578 1.00 61.12 H new ATOM 0 HG21 THR A 12 10.521 1.110 -0.982 1.00 72.04 H new ATOM 0 HG22 THR A 12 11.795 2.278 -0.557 1.00 72.04 H new ATOM 0 HG23 THR A 12 11.665 0.741 0.331 1.00 72.04 H new ATOM 139 N PRO A 13 10.913 5.163 1.413 1.00 65.53 N ATOM 140 CA PRO A 13 10.528 6.573 1.519 1.00 25.01 C ATOM 141 C PRO A 13 9.067 6.804 1.152 1.00 53.22 C ATOM 142 O PRO A 13 8.744 7.094 0.001 1.00 42.05 O ATOM 143 CB PRO A 13 11.449 7.269 0.513 1.00 20.24 C ATOM 144 CG PRO A 13 11.793 6.213 -0.479 1.00 72.53 C ATOM 145 CD PRO A 13 11.833 4.920 0.288 1.00 11.13 C ATOM 0 HA PRO A 13 10.627 6.947 2.538 1.00 25.01 H new ATOM 0 HB2 PRO A 13 10.949 8.112 0.036 1.00 20.24 H new ATOM 0 HB3 PRO A 13 12.342 7.661 0.999 1.00 20.24 H new ATOM 0 HG2 PRO A 13 11.051 6.171 -1.277 1.00 72.53 H new ATOM 0 HG3 PRO A 13 12.755 6.418 -0.949 1.00 72.53 H new ATOM 0 HD2 PRO A 13 11.506 4.079 -0.324 1.00 11.13 H new ATOM 0 HD3 PRO A 13 12.840 4.689 0.635 1.00 11.13 H new ATOM 153 N GLY A 14 8.185 6.674 2.139 1.00 43.31 N ATOM 154 CA GLY A 14 6.768 6.873 1.899 1.00 71.03 C ATOM 155 C GLY A 14 5.960 5.609 2.116 1.00 63.20 C ATOM 156 O GLY A 14 4.750 5.590 1.892 1.00 53.25 O ATOM 0 H GLY A 14 8.427 6.434 3.100 1.00 43.31 H new ATOM 0 HA2 GLY A 14 6.397 7.656 2.561 1.00 71.03 H new ATOM 0 HA3 GLY A 14 6.621 7.223 0.877 1.00 71.03 H new ATOM 160 N CYS A 15 6.631 4.548 2.553 1.00 72.14 N ATOM 161 CA CYS A 15 5.969 3.272 2.798 1.00 1.44 C ATOM 162 C CYS A 15 6.426 2.669 4.123 1.00 20.14 C ATOM 163 O CYS A 15 7.560 2.879 4.557 1.00 74.34 O ATOM 164 CB CYS A 15 6.256 2.297 1.655 1.00 33.33 C ATOM 165 SG CYS A 15 5.106 2.440 0.250 1.00 72.23 S ATOM 0 H CYS A 15 7.633 4.547 2.745 1.00 72.14 H new ATOM 0 HA CYS A 15 4.895 3.452 2.852 1.00 1.44 H new ATOM 0 HB2 CYS A 15 7.272 2.462 1.297 1.00 33.33 H new ATOM 0 HB3 CYS A 15 6.216 1.279 2.042 1.00 33.33 H new ATOM 170 N THR A 16 5.535 1.917 4.764 1.00 45.44 N ATOM 171 CA THR A 16 5.846 1.284 6.039 1.00 53.01 C ATOM 172 C THR A 16 5.766 -0.235 5.932 1.00 4.54 C ATOM 173 O THR A 16 5.458 -0.777 4.871 1.00 64.51 O ATOM 174 CB THR A 16 4.890 1.760 7.150 1.00 64.04 C ATOM 175 OG1 THR A 16 3.877 2.606 6.595 1.00 44.50 O ATOM 176 CG2 THR A 16 5.650 2.512 8.232 1.00 45.14 C ATOM 0 H THR A 16 4.593 1.732 4.420 1.00 45.44 H new ATOM 0 HA THR A 16 6.864 1.575 6.297 1.00 53.01 H new ATOM 0 HB THR A 16 4.424 0.883 7.599 1.00 64.04 H new ATOM 0 HG1 THR A 16 3.341 2.096 5.953 1.00 44.50 H new ATOM 0 HG21 THR A 16 4.955 2.838 9.005 1.00 45.14 H new ATOM 0 HG22 THR A 16 6.401 1.856 8.672 1.00 45.14 H new ATOM 0 HG23 THR A 16 6.140 3.382 7.795 1.00 45.14 H new ATOM 184 N CYS A 17 6.045 -0.916 7.038 1.00 4.05 N ATOM 185 CA CYS A 17 6.005 -2.373 7.070 1.00 5.02 C ATOM 186 C CYS A 17 4.732 -2.868 7.750 1.00 52.43 C ATOM 187 O CYS A 17 4.244 -2.254 8.699 1.00 53.03 O ATOM 188 CB CYS A 17 7.233 -2.922 7.801 1.00 54.22 C ATOM 189 SG CYS A 17 7.278 -4.739 7.916 1.00 62.32 S ATOM 0 H CYS A 17 6.301 -0.482 7.925 1.00 4.05 H new ATOM 0 HA CYS A 17 6.010 -2.734 6.042 1.00 5.02 H new ATOM 0 HB2 CYS A 17 8.132 -2.579 7.288 1.00 54.22 H new ATOM 0 HB3 CYS A 17 7.261 -2.504 8.807 1.00 54.22 H new ATOM 194 N SER A 18 4.199 -3.981 7.257 1.00 21.21 N ATOM 195 CA SER A 18 2.980 -4.557 7.814 1.00 45.12 C ATOM 196 C SER A 18 3.060 -6.080 7.835 1.00 30.42 C ATOM 197 O SER A 18 2.167 -6.766 7.338 1.00 70.32 O ATOM 198 CB SER A 18 1.763 -4.110 7.002 1.00 0.24 C ATOM 199 OG SER A 18 0.558 -4.387 7.695 1.00 24.42 O ATOM 0 H SER A 18 4.592 -4.502 6.473 1.00 21.21 H new ATOM 0 HA SER A 18 2.874 -4.202 8.839 1.00 45.12 H new ATOM 0 HB2 SER A 18 1.831 -3.042 6.797 1.00 0.24 H new ATOM 0 HB3 SER A 18 1.758 -4.620 6.038 1.00 0.24 H new ATOM 0 HG SER A 18 0.058 -3.554 7.828 1.00 24.42 H new ATOM 205 N TRP A 19 4.135 -6.602 8.415 1.00 41.04 N ATOM 206 CA TRP A 19 4.332 -8.045 8.501 1.00 3.54 C ATOM 207 C TRP A 19 3.002 -8.765 8.691 1.00 23.40 C ATOM 208 O TRP A 19 2.134 -8.327 9.446 1.00 73.24 O ATOM 209 CB TRP A 19 5.278 -8.382 9.655 1.00 65.12 C ATOM 210 CG TRP A 19 5.664 -9.830 9.703 1.00 51.33 C ATOM 211 CD1 TRP A 19 6.843 -10.378 9.285 1.00 73.21 C ATOM 212 CD2 TRP A 19 4.867 -10.913 10.194 1.00 10.23 C ATOM 213 NE1 TRP A 19 6.827 -11.737 9.487 1.00 33.23 N ATOM 214 CE2 TRP A 19 5.626 -12.090 10.045 1.00 42.12 C ATOM 215 CE3 TRP A 19 3.587 -11.003 10.748 1.00 2.21 C ATOM 216 CZ2 TRP A 19 5.146 -13.339 10.428 1.00 35.11 C ATOM 217 CZ3 TRP A 19 3.111 -12.243 11.128 1.00 64.43 C ATOM 218 CH2 TRP A 19 3.889 -13.398 10.967 1.00 2.23 C ATOM 0 H TRP A 19 4.883 -6.048 8.832 1.00 41.04 H new ATOM 0 HA TRP A 19 4.776 -8.383 7.565 1.00 3.54 H new ATOM 0 HB2 TRP A 19 6.179 -7.776 9.565 1.00 65.12 H new ATOM 0 HB3 TRP A 19 4.802 -8.109 10.597 1.00 65.12 H new ATOM 0 HD1 TRP A 19 7.667 -9.825 8.858 1.00 73.21 H new ATOM 0 HE1 TRP A 19 7.586 -12.379 9.259 1.00 33.23 H new ATOM 0 HE3 TRP A 19 2.981 -10.119 10.877 1.00 2.21 H new ATOM 0 HZ2 TRP A 19 5.744 -14.230 10.304 1.00 35.11 H new ATOM 0 HZ3 TRP A 19 2.123 -12.324 11.556 1.00 64.43 H new ATOM 0 HH2 TRP A 19 3.489 -14.353 11.274 1.00 2.23 H new ATOM 229 N PRO A 20 2.837 -9.898 7.991 1.00 15.35 N ATOM 230 CA PRO A 20 3.863 -10.429 7.090 1.00 41.42 C ATOM 231 C PRO A 20 4.041 -9.569 5.843 1.00 15.30 C ATOM 232 O PRO A 20 5.158 -9.372 5.366 1.00 3.23 O ATOM 233 CB PRO A 20 3.324 -11.811 6.714 1.00 64.14 C ATOM 234 CG PRO A 20 1.849 -11.702 6.885 1.00 35.03 C ATOM 235 CD PRO A 20 1.634 -10.747 8.026 1.00 12.35 C ATOM 0 HA PRO A 20 4.846 -10.453 7.561 1.00 41.42 H new ATOM 0 HB2 PRO A 20 3.585 -12.072 5.689 1.00 64.14 H new ATOM 0 HB3 PRO A 20 3.741 -12.587 7.357 1.00 64.14 H new ATOM 0 HG2 PRO A 20 1.377 -11.334 5.974 1.00 35.03 H new ATOM 0 HG3 PRO A 20 1.408 -12.675 7.102 1.00 35.03 H new ATOM 0 HD2 PRO A 20 0.725 -10.161 7.894 1.00 12.35 H new ATOM 0 HD3 PRO A 20 1.540 -11.272 8.977 1.00 12.35 H new ATOM 243 N VAL A 21 2.931 -9.058 5.319 1.00 33.01 N ATOM 244 CA VAL A 21 2.964 -8.217 4.128 1.00 30.52 C ATOM 245 C VAL A 21 3.660 -6.891 4.411 1.00 13.22 C ATOM 246 O VAL A 21 4.244 -6.698 5.478 1.00 34.52 O ATOM 247 CB VAL A 21 1.545 -7.938 3.599 1.00 51.32 C ATOM 248 CG1 VAL A 21 0.792 -9.240 3.374 1.00 64.34 C ATOM 249 CG2 VAL A 21 0.787 -7.034 4.559 1.00 10.24 C ATOM 0 H VAL A 21 1.998 -9.212 5.701 1.00 33.01 H new ATOM 0 HA VAL A 21 3.525 -8.763 3.370 1.00 30.52 H new ATOM 0 HB VAL A 21 1.628 -7.425 2.641 1.00 51.32 H new ATOM 0 HG11 VAL A 21 -0.208 -9.022 3.000 1.00 64.34 H new ATOM 0 HG12 VAL A 21 1.327 -9.848 2.645 1.00 64.34 H new ATOM 0 HG13 VAL A 21 0.717 -9.784 4.315 1.00 64.34 H new ATOM 0 HG21 VAL A 21 -0.214 -6.847 4.169 1.00 10.24 H new ATOM 0 HG22 VAL A 21 0.713 -7.518 5.533 1.00 10.24 H new ATOM 0 HG23 VAL A 21 1.318 -6.088 4.664 1.00 10.24 H new ATOM 259 N CYS A 22 3.593 -5.977 3.449 1.00 63.13 N ATOM 260 CA CYS A 22 4.216 -4.667 3.593 1.00 65.11 C ATOM 261 C CYS A 22 3.241 -3.556 3.216 1.00 73.13 C ATOM 262 O CYS A 22 2.342 -3.755 2.400 1.00 73.50 O ATOM 263 CB CYS A 22 5.471 -4.577 2.721 1.00 13.04 C ATOM 264 SG CYS A 22 6.462 -3.074 2.998 1.00 1.13 S ATOM 0 H CYS A 22 3.113 -6.120 2.560 1.00 63.13 H new ATOM 0 HA CYS A 22 4.498 -4.540 4.638 1.00 65.11 H new ATOM 0 HB2 CYS A 22 6.095 -5.451 2.910 1.00 13.04 H new ATOM 0 HB3 CYS A 22 5.176 -4.617 1.673 1.00 13.04 H new ATOM 269 N GLY A 23 3.426 -2.384 3.816 1.00 33.21 N ATOM 270 CA GLY A 23 2.555 -1.259 3.531 1.00 41.24 C ATOM 271 C GLY A 23 2.365 -0.353 4.731 1.00 22.55 C ATOM 272 O GLY A 23 3.205 0.503 5.012 1.00 72.32 O ATOM 0 H GLY A 23 4.164 -2.194 4.494 1.00 33.21 H new ATOM 0 HA2 GLY A 23 2.972 -0.681 2.706 1.00 41.24 H new ATOM 0 HA3 GLY A 23 1.584 -1.630 3.202 1.00 41.24 H new ATOM 276 N HIS A 24 1.258 -0.541 5.443 1.00 52.34 N ATOM 277 CA HIS A 24 0.959 0.267 6.620 1.00 45.11 C ATOM 278 C HIS A 24 0.182 -0.544 7.652 1.00 11.32 C ATOM 279 O HIS A 24 0.056 -1.763 7.533 1.00 51.54 O ATOM 280 CB HIS A 24 0.161 1.509 6.223 1.00 2.32 C ATOM 281 CG HIS A 24 0.752 2.258 5.068 1.00 23.34 C ATOM 282 ND1 HIS A 24 1.559 3.365 5.223 1.00 53.40 N ATOM 283 CD2 HIS A 24 0.652 2.051 3.735 1.00 73.45 C ATOM 284 CE1 HIS A 24 1.927 3.808 4.034 1.00 2.42 C ATOM 285 NE2 HIS A 24 1.391 3.028 3.114 1.00 74.41 N ATOM 0 H HIS A 24 0.553 -1.246 5.225 1.00 52.34 H new ATOM 0 HA HIS A 24 1.903 0.579 7.066 1.00 45.11 H new ATOM 0 HB2 HIS A 24 -0.856 1.211 5.970 1.00 2.32 H new ATOM 0 HB3 HIS A 24 0.093 2.177 7.082 1.00 2.32 H new ATOM 0 HD2 HIS A 24 0.095 1.264 3.249 1.00 73.45 H new ATOM 0 HE1 HIS A 24 2.559 4.663 3.847 1.00 2.42 H new ATOM 0 HE2 HIS A 24 1.507 3.134 2.106 1.00 74.41 H new ATOM 293 N PHE A 25 -0.337 0.141 8.666 1.00 32.22 N ATOM 294 CA PHE A 25 -1.101 -0.516 9.721 1.00 41.04 C ATOM 295 C PHE A 25 -2.596 -0.271 9.542 1.00 14.01 C ATOM 296 O PHE A 25 -3.425 -0.978 10.116 1.00 1.23 O ATOM 297 CB PHE A 25 -0.651 -0.014 11.094 1.00 3.10 C ATOM 298 CG PHE A 25 -1.460 -0.570 12.230 1.00 31.15 C ATOM 299 CD1 PHE A 25 -1.096 -1.760 12.841 1.00 52.45 C ATOM 300 CD2 PHE A 25 -2.585 0.097 12.688 1.00 33.53 C ATOM 301 CE1 PHE A 25 -1.839 -2.274 13.887 1.00 64.12 C ATOM 302 CE2 PHE A 25 -3.331 -0.413 13.734 1.00 12.24 C ATOM 303 CZ PHE A 25 -2.958 -1.600 14.334 1.00 72.14 C ATOM 0 H PHE A 25 -0.243 1.150 8.780 1.00 32.22 H new ATOM 0 HA PHE A 25 -0.916 -1.588 9.656 1.00 41.04 H new ATOM 0 HB2 PHE A 25 0.397 -0.276 11.242 1.00 3.10 H new ATOM 0 HB3 PHE A 25 -0.713 1.074 11.113 1.00 3.10 H new ATOM 0 HD1 PHE A 25 -0.222 -2.292 12.496 1.00 52.45 H new ATOM 0 HD2 PHE A 25 -2.882 1.025 12.223 1.00 33.53 H new ATOM 0 HE1 PHE A 25 -1.545 -3.202 14.354 1.00 64.12 H new ATOM 0 HE2 PHE A 25 -4.205 0.117 14.082 1.00 12.24 H new ATOM 0 HZ PHE A 25 -3.540 -2.000 15.151 1.00 72.14 H new ATOM 313 N ARG A 26 -2.934 0.736 8.743 1.00 63.34 N ATOM 314 CA ARG A 26 -4.329 1.076 8.489 1.00 24.15 C ATOM 315 C ARG A 26 -4.787 0.523 7.143 1.00 35.44 C ATOM 316 O ARG A 26 -5.620 -0.382 7.085 1.00 55.24 O ATOM 317 CB ARG A 26 -4.519 2.593 8.521 1.00 14.40 C ATOM 318 CG ARG A 26 -5.969 3.022 8.682 1.00 22.33 C ATOM 319 CD ARG A 26 -6.094 4.533 8.795 1.00 41.14 C ATOM 320 NE ARG A 26 -7.429 4.941 9.224 1.00 5.44 N ATOM 321 CZ ARG A 26 -7.882 6.187 9.132 1.00 65.33 C ATOM 322 NH1 ARG A 26 -7.111 7.140 8.627 1.00 41.13 N ATOM 323 NH2 ARG A 26 -9.108 6.480 9.544 1.00 10.32 N ATOM 0 H ARG A 26 -2.261 1.331 8.260 1.00 63.34 H new ATOM 0 HA ARG A 26 -4.936 0.624 9.273 1.00 24.15 H new ATOM 0 HB2 ARG A 26 -3.933 3.007 9.342 1.00 14.40 H new ATOM 0 HB3 ARG A 26 -4.123 3.020 7.600 1.00 14.40 H new ATOM 0 HG2 ARG A 26 -6.550 2.671 7.829 1.00 22.33 H new ATOM 0 HG3 ARG A 26 -6.392 2.553 9.571 1.00 22.33 H new ATOM 0 HD2 ARG A 26 -5.355 4.906 9.505 1.00 41.14 H new ATOM 0 HD3 ARG A 26 -5.868 4.989 7.831 1.00 41.14 H new ATOM 0 HE ARG A 26 -8.048 4.231 9.616 1.00 5.44 H new ATOM 0 HH11 ARG A 26 -6.168 6.918 8.308 1.00 41.13 H new ATOM 0 HH12 ARG A 26 -7.461 8.096 8.557 1.00 41.13 H new ATOM 0 HH21 ARG A 26 -9.704 5.749 9.932 1.00 10.32 H new ATOM 0 HH22 ARG A 26 -9.455 7.437 9.473 1.00 10.32 H new ATOM 337 N TRP A 27 -4.239 1.072 6.066 1.00 1.21 N ATOM 338 CA TRP A 27 -4.593 0.634 4.721 1.00 65.04 C ATOM 339 C TRP A 27 -3.643 -0.455 4.236 1.00 65.53 C ATOM 340 O TRP A 27 -4.030 -1.615 4.100 1.00 73.01 O ATOM 341 CB TRP A 27 -4.567 1.818 3.753 1.00 4.30 C ATOM 342 CG TRP A 27 -5.270 3.032 4.281 1.00 72.14 C ATOM 343 CD1 TRP A 27 -6.464 3.064 4.943 1.00 21.14 C ATOM 344 CD2 TRP A 27 -4.824 4.389 4.188 1.00 51.23 C ATOM 345 NE1 TRP A 27 -6.787 4.359 5.268 1.00 43.50 N ATOM 346 CE2 TRP A 27 -5.797 5.191 4.816 1.00 4.33 C ATOM 347 CE3 TRP A 27 -3.697 5.005 3.637 1.00 71.13 C ATOM 348 CZ2 TRP A 27 -5.675 6.575 4.906 1.00 4.34 C ATOM 349 CZ3 TRP A 27 -3.578 6.379 3.727 1.00 63.44 C ATOM 350 CH2 TRP A 27 -4.561 7.152 4.358 1.00 31.41 C ATOM 0 H TRP A 27 -3.548 1.821 6.097 1.00 1.21 H new ATOM 0 HA TRP A 27 -5.602 0.223 4.754 1.00 65.04 H new ATOM 0 HB2 TRP A 27 -3.531 2.074 3.531 1.00 4.30 H new ATOM 0 HB3 TRP A 27 -5.030 1.519 2.812 1.00 4.30 H new ATOM 0 HD1 TRP A 27 -7.066 2.198 5.177 1.00 21.14 H new ATOM 0 HE1 TRP A 27 -7.628 4.653 5.765 1.00 43.50 H new ATOM 0 HE3 TRP A 27 -2.933 4.418 3.150 1.00 71.13 H new ATOM 0 HZ2 TRP A 27 -6.433 7.172 5.391 1.00 4.34 H new ATOM 0 HZ3 TRP A 27 -2.712 6.865 3.303 1.00 63.44 H new ATOM 0 HH2 TRP A 27 -4.438 8.224 4.413 1.00 31.41 H new ATOM 361 N GLY A 28 -2.395 -0.075 3.976 1.00 12.11 N ATOM 362 CA GLY A 28 -1.409 -1.032 3.509 1.00 35.11 C ATOM 363 C GLY A 28 -1.580 -1.371 2.041 1.00 0.35 C ATOM 364 O GLY A 28 -2.089 -2.438 1.698 1.00 53.40 O ATOM 0 H GLY A 28 -2.050 0.879 4.081 1.00 12.11 H new ATOM 0 HA2 GLY A 28 -0.410 -0.628 3.671 1.00 35.11 H new ATOM 0 HA3 GLY A 28 -1.484 -1.944 4.101 1.00 35.11 H new ATOM 368 N VAL A 29 -1.154 -0.460 1.172 1.00 15.52 N ATOM 369 CA VAL A 29 -1.263 -0.666 -0.267 1.00 32.50 C ATOM 370 C VAL A 29 -0.088 -0.034 -1.003 1.00 42.35 C ATOM 371 O VAL A 29 -0.194 1.076 -1.525 1.00 5.33 O ATOM 372 CB VAL A 29 -2.576 -0.082 -0.821 1.00 33.15 C ATOM 373 CG1 VAL A 29 -2.735 -0.426 -2.294 1.00 2.23 C ATOM 374 CG2 VAL A 29 -3.765 -0.587 -0.016 1.00 5.11 C ATOM 0 H VAL A 29 -0.730 0.428 1.440 1.00 15.52 H new ATOM 0 HA VAL A 29 -1.255 -1.743 -0.433 1.00 32.50 H new ATOM 0 HB VAL A 29 -2.538 1.003 -0.728 1.00 33.15 H new ATOM 0 HG11 VAL A 29 -3.668 -0.005 -2.667 1.00 2.23 H new ATOM 0 HG12 VAL A 29 -1.899 -0.011 -2.857 1.00 2.23 H new ATOM 0 HG13 VAL A 29 -2.752 -1.509 -2.415 1.00 2.23 H new ATOM 0 HG21 VAL A 29 -4.684 -0.164 -0.421 1.00 5.11 H new ATOM 0 HG22 VAL A 29 -3.809 -1.675 -0.075 1.00 5.11 H new ATOM 0 HG23 VAL A 29 -3.654 -0.284 1.025 1.00 5.11 H new