USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 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 O :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL O :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.256 (180deg=0.0648) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0125 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.789 USER MOD Single : A 16 THR OG1 : rot 37:sc= 1.24 USER MOD Single : A 18 SER OG : rot -100:sc= -0.468 USER MOD Single : A 24 HIS : no HD1:sc= -1.31 X(o=-1.3,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.904 0.875 -0.044 1.00 12.34 N ATOM 2 CA CYS A 1 1.963 0.680 -1.026 1.00 1.20 C ATOM 3 C CYS A 1 1.782 -0.642 -1.766 1.00 55.34 C ATOM 4 O CYS A 1 1.592 -0.664 -2.982 1.00 1.32 O ATOM 5 CB CYS A 1 3.332 0.711 -0.344 1.00 2.33 C ATOM 6 SG CYS A 1 3.651 2.227 0.616 1.00 74.15 S ATOM 0 H3 CYS A 1 1.257 1.467 0.735 1.00 12.34 H new ATOM 0 HA CYS A 1 1.906 1.493 -1.750 1.00 1.20 H new ATOM 0 HB2 CYS A 1 3.415 -0.150 0.319 1.00 2.33 H new ATOM 0 HB3 CYS A 1 4.107 0.605 -1.103 1.00 2.33 H new ATOM 11 N GLY A 2 1.841 -1.743 -1.024 1.00 13.14 N ATOM 12 CA GLY A 2 1.681 -3.054 -1.626 1.00 11.51 C ATOM 13 C GLY A 2 2.992 -3.808 -1.730 1.00 13.34 C ATOM 14 O GLY A 2 3.485 -4.058 -2.829 1.00 21.24 O ATOM 0 H GLY A 2 1.997 -1.751 -0.016 1.00 13.14 H new ATOM 0 HA2 GLY A 2 0.975 -3.638 -1.035 1.00 11.51 H new ATOM 0 HA3 GLY A 2 1.249 -2.943 -2.621 1.00 11.51 H new ATOM 18 N GLU A 3 3.557 -4.169 -0.582 1.00 4.20 N ATOM 19 CA GLU A 3 4.821 -4.896 -0.550 1.00 34.55 C ATOM 20 C GLU A 3 4.812 -5.952 0.552 1.00 21.23 C ATOM 21 O GLU A 3 3.870 -6.037 1.341 1.00 52.33 O ATOM 22 CB GLU A 3 5.987 -3.929 -0.335 1.00 74.22 C ATOM 23 CG GLU A 3 6.439 -3.230 -1.606 1.00 71.12 C ATOM 24 CD GLU A 3 7.447 -2.129 -1.339 1.00 63.44 C ATOM 25 OE1 GLU A 3 7.062 -1.107 -0.734 1.00 23.21 O ATOM 26 OE2 GLU A 3 8.620 -2.290 -1.736 1.00 3.21 O ATOM 0 H GLU A 3 3.160 -3.970 0.337 1.00 4.20 H new ATOM 0 HA GLU A 3 4.947 -5.397 -1.510 1.00 34.55 H new ATOM 0 HB2 GLU A 3 5.695 -3.178 0.399 1.00 74.22 H new ATOM 0 HB3 GLU A 3 6.829 -4.477 0.088 1.00 74.22 H new ATOM 0 HG2 GLU A 3 6.878 -3.963 -2.283 1.00 71.12 H new ATOM 0 HG3 GLU A 3 5.571 -2.808 -2.112 1.00 71.12 H new ATOM 33 N THR A 4 5.869 -6.757 0.601 1.00 62.11 N ATOM 34 CA THR A 4 5.984 -7.808 1.604 1.00 71.44 C ATOM 35 C THR A 4 7.053 -7.469 2.636 1.00 33.12 C ATOM 36 O THR A 4 8.111 -6.939 2.298 1.00 44.12 O ATOM 37 CB THR A 4 6.322 -9.166 0.958 1.00 0.34 C ATOM 38 OG1 THR A 4 6.867 -8.964 -0.350 1.00 43.22 O ATOM 39 CG2 THR A 4 5.084 -10.045 0.867 1.00 10.13 C ATOM 0 H THR A 4 6.658 -6.701 -0.043 1.00 62.11 H new ATOM 0 HA THR A 4 5.016 -7.880 2.099 1.00 71.44 H new ATOM 0 HB THR A 4 7.059 -9.668 1.585 1.00 0.34 H new ATOM 0 HG1 THR A 4 7.081 -9.831 -0.753 1.00 43.22 H new ATOM 0 HG21 THR A 4 5.347 -10.998 0.408 1.00 10.13 H new ATOM 0 HG22 THR A 4 4.689 -10.221 1.867 1.00 10.13 H new ATOM 0 HG23 THR A 4 4.328 -9.547 0.260 1.00 10.13 H new ATOM 47 N CYS A 5 6.770 -7.779 3.897 1.00 11.51 N ATOM 48 CA CYS A 5 7.707 -7.507 4.980 1.00 1.23 C ATOM 49 C CYS A 5 7.844 -8.718 5.898 1.00 62.53 C ATOM 50 O CYS A 5 8.321 -8.605 7.027 1.00 62.10 O ATOM 51 CB CYS A 5 7.247 -6.291 5.788 1.00 62.42 C ATOM 52 SG CYS A 5 8.549 -5.047 6.066 1.00 73.45 S ATOM 0 H CYS A 5 5.899 -8.219 4.194 1.00 11.51 H new ATOM 0 HA CYS A 5 8.681 -7.295 4.539 1.00 1.23 H new ATOM 0 HB2 CYS A 5 6.413 -5.818 5.270 1.00 62.42 H new ATOM 0 HB3 CYS A 5 6.872 -6.630 6.753 1.00 62.42 H new ATOM 57 N VAL A 6 7.423 -9.878 5.404 1.00 74.41 N ATOM 58 CA VAL A 6 7.499 -11.112 6.178 1.00 43.23 C ATOM 59 C VAL A 6 8.886 -11.295 6.784 1.00 11.32 C ATOM 60 O VAL A 6 9.023 -11.564 7.977 1.00 73.32 O ATOM 61 CB VAL A 6 7.164 -12.340 5.311 1.00 41.03 C ATOM 62 CG1 VAL A 6 7.170 -13.606 6.153 1.00 25.43 C ATOM 63 CG2 VAL A 6 5.820 -12.155 4.622 1.00 45.31 C ATOM 0 H VAL A 6 7.026 -9.989 4.471 1.00 74.41 H new ATOM 0 HA VAL A 6 6.763 -11.030 6.978 1.00 43.23 H new ATOM 0 HB VAL A 6 7.930 -12.440 4.542 1.00 41.03 H new ATOM 0 HG11 VAL A 6 6.931 -14.463 5.523 1.00 25.43 H new ATOM 0 HG12 VAL A 6 8.157 -13.744 6.595 1.00 25.43 H new ATOM 0 HG13 VAL A 6 6.426 -13.520 6.945 1.00 25.43 H new ATOM 0 HG21 VAL A 6 5.599 -13.032 4.014 1.00 45.31 H new ATOM 0 HG22 VAL A 6 5.040 -12.029 5.373 1.00 45.31 H new ATOM 0 HG23 VAL A 6 5.856 -11.271 3.985 1.00 45.31 H new ATOM 73 N GLY A 7 9.914 -11.146 5.954 1.00 53.41 N ATOM 74 CA GLY A 7 11.277 -11.298 6.427 1.00 44.55 C ATOM 75 C GLY A 7 11.638 -10.281 7.492 1.00 64.33 C ATOM 76 O GLY A 7 12.518 -10.523 8.317 1.00 2.50 O ATOM 0 H GLY A 7 9.827 -10.923 4.963 1.00 53.41 H new ATOM 0 HA2 GLY A 7 11.409 -12.303 6.829 1.00 44.55 H new ATOM 0 HA3 GLY A 7 11.963 -11.198 5.586 1.00 44.55 H new ATOM 80 N GLY A 8 10.958 -9.139 7.473 1.00 71.11 N ATOM 81 CA GLY A 8 11.227 -8.099 8.448 1.00 5.21 C ATOM 82 C GLY A 8 12.172 -7.038 7.919 1.00 64.44 C ATOM 83 O GLY A 8 12.820 -6.331 8.691 1.00 42.22 O ATOM 0 H GLY A 8 10.225 -8.916 6.799 1.00 71.11 H new ATOM 0 HA2 GLY A 8 10.288 -7.630 8.743 1.00 5.21 H new ATOM 0 HA3 GLY A 8 11.655 -8.548 9.345 1.00 5.21 H new ATOM 87 N THR A 9 12.254 -6.928 6.596 1.00 1.42 N ATOM 88 CA THR A 9 13.129 -5.948 5.964 1.00 72.31 C ATOM 89 C THR A 9 12.556 -5.479 4.632 1.00 50.34 C ATOM 90 O THR A 9 12.814 -6.078 3.587 1.00 34.44 O ATOM 91 CB THR A 9 14.539 -6.523 5.730 1.00 54.23 C ATOM 92 OG1 THR A 9 15.287 -5.651 4.875 1.00 22.02 O ATOM 93 CG2 THR A 9 14.462 -7.909 5.107 1.00 53.53 C ATOM 0 H THR A 9 11.725 -7.505 5.942 1.00 1.42 H new ATOM 0 HA THR A 9 13.199 -5.100 6.645 1.00 72.31 H new ATOM 0 HB THR A 9 15.040 -6.603 6.695 1.00 54.23 H new ATOM 0 HG1 THR A 9 16.183 -6.022 4.732 1.00 22.02 H new ATOM 0 HG21 THR A 9 15.470 -8.294 4.951 1.00 53.53 H new ATOM 0 HG22 THR A 9 13.917 -8.578 5.773 1.00 53.53 H new ATOM 0 HG23 THR A 9 13.944 -7.849 4.150 1.00 53.53 H new ATOM 101 N CYS A 10 11.778 -4.402 4.674 1.00 61.22 N ATOM 102 CA CYS A 10 11.168 -3.851 3.470 1.00 63.13 C ATOM 103 C CYS A 10 10.995 -2.340 3.590 1.00 4.35 C ATOM 104 O CYS A 10 10.071 -1.763 3.020 1.00 73.02 O ATOM 105 CB CYS A 10 9.813 -4.511 3.211 1.00 33.52 C ATOM 106 SG CYS A 10 8.565 -4.175 4.495 1.00 31.22 S ATOM 0 H CYS A 10 11.555 -3.894 5.530 1.00 61.22 H new ATOM 0 HA CYS A 10 11.832 -4.058 2.630 1.00 63.13 H new ATOM 0 HB2 CYS A 10 9.431 -4.167 2.250 1.00 33.52 H new ATOM 0 HB3 CYS A 10 9.955 -5.589 3.131 1.00 33.52 H new ATOM 111 N ASN A 11 11.893 -1.705 4.338 1.00 51.15 N ATOM 112 CA ASN A 11 11.840 -0.261 4.534 1.00 52.32 C ATOM 113 C ASN A 11 11.928 0.473 3.199 1.00 13.22 C ATOM 114 O ASN A 11 12.827 0.220 2.396 1.00 13.53 O ATOM 115 CB ASN A 11 12.976 0.192 5.453 1.00 11.03 C ATOM 116 CG ASN A 11 12.649 1.479 6.186 1.00 51.14 C ATOM 117 OD1 ASN A 11 12.089 1.458 7.282 1.00 61.42 O ATOM 118 ND2 ASN A 11 12.998 2.609 5.581 1.00 72.32 N ATOM 0 H ASN A 11 12.665 -2.168 4.818 1.00 51.15 H new ATOM 0 HA ASN A 11 10.885 -0.018 5.000 1.00 52.32 H new ATOM 0 HB2 ASN A 11 13.187 -0.593 6.179 1.00 11.03 H new ATOM 0 HB3 ASN A 11 13.882 0.333 4.864 1.00 11.03 H new ATOM 0 HD21 ASN A 11 12.803 3.506 6.025 1.00 72.32 H new ATOM 0 HD22 ASN A 11 13.461 2.579 4.672 1.00 72.32 H new ATOM 125 N THR A 12 10.988 1.385 2.968 1.00 31.21 N ATOM 126 CA THR A 12 10.958 2.155 1.732 1.00 41.45 C ATOM 127 C THR A 12 10.579 3.608 1.998 1.00 72.43 C ATOM 128 O THR A 12 9.925 3.932 2.989 1.00 5.15 O ATOM 129 CB THR A 12 9.965 1.555 0.719 1.00 72.40 C ATOM 130 OG1 THR A 12 9.127 0.591 1.367 1.00 24.31 O ATOM 131 CG2 THR A 12 10.702 0.897 -0.438 1.00 24.04 C ATOM 0 H THR A 12 10.237 1.608 3.622 1.00 31.21 H new ATOM 0 HA THR A 12 11.963 2.115 1.311 1.00 41.45 H new ATOM 0 HB THR A 12 9.350 2.364 0.324 1.00 72.40 H new ATOM 0 HG1 THR A 12 8.497 0.215 0.717 1.00 24.31 H new ATOM 0 HG21 THR A 12 9.979 0.481 -1.140 1.00 24.04 H new ATOM 0 HG22 THR A 12 11.316 1.639 -0.947 1.00 24.04 H new ATOM 0 HG23 THR A 12 11.339 0.099 -0.057 1.00 24.04 H new ATOM 139 N PRO A 13 10.996 4.505 1.092 1.00 24.40 N ATOM 140 CA PRO A 13 10.710 5.938 1.207 1.00 25.22 C ATOM 141 C PRO A 13 9.235 6.254 0.985 1.00 4.32 C ATOM 142 O PRO A 13 8.783 6.388 -0.151 1.00 45.22 O ATOM 143 CB PRO A 13 11.564 6.560 0.099 1.00 74.10 C ATOM 144 CG PRO A 13 11.739 5.470 -0.901 1.00 62.30 C ATOM 145 CD PRO A 13 11.779 4.189 -0.114 1.00 63.34 C ATOM 0 HA PRO A 13 10.935 6.320 2.203 1.00 25.22 H new ATOM 0 HB2 PRO A 13 11.071 7.426 -0.342 1.00 74.10 H new ATOM 0 HB3 PRO A 13 12.525 6.902 0.484 1.00 74.10 H new ATOM 0 HG2 PRO A 13 10.918 5.462 -1.618 1.00 62.30 H new ATOM 0 HG3 PRO A 13 12.658 5.607 -1.471 1.00 62.30 H new ATOM 0 HD2 PRO A 13 11.341 3.361 -0.672 1.00 63.34 H new ATOM 0 HD3 PRO A 13 12.801 3.902 0.134 1.00 63.34 H new ATOM 153 N GLY A 14 8.489 6.373 2.079 1.00 11.11 N ATOM 154 CA GLY A 14 7.072 6.673 1.982 1.00 45.44 C ATOM 155 C GLY A 14 6.202 5.499 2.381 1.00 31.41 C ATOM 156 O GLY A 14 4.974 5.595 2.374 1.00 3.21 O ATOM 0 H GLY A 14 8.840 6.267 3.031 1.00 11.11 H new ATOM 0 HA2 GLY A 14 6.840 7.526 2.619 1.00 45.44 H new ATOM 0 HA3 GLY A 14 6.835 6.966 0.959 1.00 45.44 H new ATOM 160 N CYS A 15 6.837 4.385 2.729 1.00 23.31 N ATOM 161 CA CYS A 15 6.114 3.185 3.131 1.00 33.33 C ATOM 162 C CYS A 15 6.611 2.677 4.482 1.00 71.45 C ATOM 163 O CYS A 15 7.801 2.756 4.788 1.00 21.11 O ATOM 164 CB CYS A 15 6.270 2.091 2.073 1.00 22.22 C ATOM 165 SG CYS A 15 5.674 2.566 0.419 1.00 75.42 S ATOM 0 H CYS A 15 7.852 4.289 2.741 1.00 23.31 H new ATOM 0 HA CYS A 15 5.059 3.442 3.225 1.00 33.33 H new ATOM 0 HB2 CYS A 15 7.322 1.816 2.003 1.00 22.22 H new ATOM 0 HB3 CYS A 15 5.729 1.203 2.401 1.00 22.22 H new ATOM 170 N THR A 16 5.691 2.154 5.286 1.00 32.33 N ATOM 171 CA THR A 16 6.034 1.633 6.604 1.00 43.35 C ATOM 172 C THR A 16 5.803 0.128 6.678 1.00 43.34 C ATOM 173 O THR A 16 4.770 -0.374 6.235 1.00 33.02 O ATOM 174 CB THR A 16 5.215 2.322 7.711 1.00 55.11 C ATOM 175 OG1 THR A 16 3.871 2.536 7.264 1.00 10.54 O ATOM 176 CG2 THR A 16 5.843 3.651 8.102 1.00 54.32 C ATOM 0 H THR A 16 4.702 2.080 5.048 1.00 32.33 H new ATOM 0 HA THR A 16 7.092 1.843 6.761 1.00 43.35 H new ATOM 0 HB THR A 16 5.208 1.671 8.586 1.00 55.11 H new ATOM 0 HG1 THR A 16 3.586 1.779 6.710 1.00 10.54 H new ATOM 0 HG21 THR A 16 5.247 4.119 8.885 1.00 54.32 H new ATOM 0 HG22 THR A 16 6.855 3.481 8.469 1.00 54.32 H new ATOM 0 HG23 THR A 16 5.878 4.307 7.232 1.00 54.32 H new ATOM 184 N CYS A 17 6.772 -0.587 7.240 1.00 75.21 N ATOM 185 CA CYS A 17 6.674 -2.036 7.373 1.00 41.34 C ATOM 186 C CYS A 17 5.460 -2.425 8.211 1.00 10.21 C ATOM 187 O CYS A 17 5.188 -1.818 9.247 1.00 30.21 O ATOM 188 CB CYS A 17 7.948 -2.597 8.008 1.00 74.41 C ATOM 189 SG CYS A 17 8.035 -4.417 8.015 1.00 72.01 S ATOM 0 H CYS A 17 7.634 -0.187 7.611 1.00 75.21 H new ATOM 0 HA CYS A 17 6.555 -2.461 6.376 1.00 41.34 H new ATOM 0 HB2 CYS A 17 8.812 -2.205 7.472 1.00 74.41 H new ATOM 0 HB3 CYS A 17 8.019 -2.236 9.034 1.00 74.41 H new ATOM 194 N SER A 18 4.734 -3.441 7.755 1.00 11.43 N ATOM 195 CA SER A 18 3.547 -3.909 8.461 1.00 52.11 C ATOM 196 C SER A 18 3.472 -5.433 8.446 1.00 0.35 C ATOM 197 O SER A 18 2.469 -6.012 8.029 1.00 43.34 O ATOM 198 CB SER A 18 2.285 -3.319 7.827 1.00 23.04 C ATOM 199 OG SER A 18 2.368 -1.907 7.747 1.00 52.34 O ATOM 0 H SER A 18 4.947 -3.955 6.900 1.00 11.43 H new ATOM 0 HA SER A 18 3.615 -3.576 9.497 1.00 52.11 H new ATOM 0 HB2 SER A 18 2.146 -3.736 6.829 1.00 23.04 H new ATOM 0 HB3 SER A 18 1.412 -3.603 8.415 1.00 23.04 H new ATOM 0 HG SER A 18 1.859 -1.507 8.483 1.00 52.34 H new ATOM 205 N TRP A 19 4.540 -6.075 8.906 1.00 72.15 N ATOM 206 CA TRP A 19 4.596 -7.532 8.946 1.00 42.02 C ATOM 207 C TRP A 19 3.230 -8.121 9.281 1.00 4.44 C ATOM 208 O TRP A 19 2.506 -7.618 10.141 1.00 73.43 O ATOM 209 CB TRP A 19 5.631 -7.995 9.973 1.00 40.42 C ATOM 210 CG TRP A 19 5.869 -9.474 9.951 1.00 31.23 C ATOM 211 CD1 TRP A 19 6.932 -10.125 9.393 1.00 32.42 C ATOM 212 CD2 TRP A 19 5.025 -10.486 10.511 1.00 73.12 C ATOM 213 NE1 TRP A 19 6.799 -11.481 9.572 1.00 20.31 N ATOM 214 CE2 TRP A 19 5.638 -11.728 10.256 1.00 70.33 C ATOM 215 CE3 TRP A 19 3.812 -10.464 11.204 1.00 13.23 C ATOM 216 CZ2 TRP A 19 5.077 -12.934 10.669 1.00 42.20 C ATOM 217 CZ3 TRP A 19 3.256 -11.661 11.613 1.00 23.15 C ATOM 218 CH2 TRP A 19 3.889 -12.882 11.346 1.00 70.42 C ATOM 0 H TRP A 19 5.378 -5.610 9.256 1.00 72.15 H new ATOM 0 HA TRP A 19 4.891 -7.887 7.958 1.00 42.02 H new ATOM 0 HB2 TRP A 19 6.573 -7.480 9.786 1.00 40.42 H new ATOM 0 HB3 TRP A 19 5.300 -7.702 10.969 1.00 40.42 H new ATOM 0 HD1 TRP A 19 7.756 -9.645 8.886 1.00 32.42 H new ATOM 0 HE1 TRP A 19 7.458 -12.189 9.248 1.00 20.31 H new ATOM 0 HE3 TRP A 19 3.318 -9.528 11.416 1.00 13.23 H new ATOM 0 HZ2 TRP A 19 5.562 -13.876 10.462 1.00 42.20 H new ATOM 0 HZ3 TRP A 19 2.318 -11.655 12.148 1.00 23.15 H new ATOM 0 HH2 TRP A 19 3.430 -13.800 11.681 1.00 70.42 H new ATOM 229 N PRO A 20 2.868 -9.211 8.589 1.00 23.03 N ATOM 230 CA PRO A 20 3.722 -9.817 7.564 1.00 64.33 C ATOM 231 C PRO A 20 3.840 -8.946 6.318 1.00 3.30 C ATOM 232 O PRO A 20 4.915 -8.828 5.730 1.00 44.10 O ATOM 233 CB PRO A 20 3.004 -11.128 7.233 1.00 11.12 C ATOM 234 CG PRO A 20 1.577 -10.876 7.581 1.00 24.11 C ATOM 235 CD PRO A 20 1.597 -9.936 8.754 1.00 1.43 C ATOM 0 HA PRO A 20 4.745 -9.952 7.915 1.00 64.33 H new ATOM 0 HB2 PRO A 20 3.115 -11.385 6.180 1.00 11.12 H new ATOM 0 HB3 PRO A 20 3.411 -11.959 7.809 1.00 11.12 H new ATOM 0 HG2 PRO A 20 1.041 -10.438 6.739 1.00 24.11 H new ATOM 0 HG3 PRO A 20 1.067 -11.805 7.834 1.00 24.11 H new ATOM 0 HD2 PRO A 20 0.743 -9.258 8.740 1.00 1.43 H new ATOM 0 HD3 PRO A 20 1.562 -10.474 9.701 1.00 1.43 H new ATOM 243 N VAL A 21 2.728 -8.336 5.921 1.00 40.24 N ATOM 244 CA VAL A 21 2.707 -7.473 4.745 1.00 23.33 C ATOM 245 C VAL A 21 3.602 -6.255 4.942 1.00 43.20 C ATOM 246 O VAL A 21 4.289 -6.132 5.957 1.00 73.31 O ATOM 247 CB VAL A 21 1.278 -7.000 4.422 1.00 52.22 C ATOM 248 CG1 VAL A 21 0.395 -8.182 4.052 1.00 54.55 C ATOM 249 CG2 VAL A 21 0.692 -6.234 5.598 1.00 12.50 C ATOM 0 H VAL A 21 1.830 -8.423 6.396 1.00 40.24 H new ATOM 0 HA VAL A 21 3.083 -8.065 3.910 1.00 23.33 H new ATOM 0 HB VAL A 21 1.322 -6.328 3.565 1.00 52.22 H new ATOM 0 HG11 VAL A 21 -0.611 -7.828 3.827 1.00 54.55 H new ATOM 0 HG12 VAL A 21 0.807 -8.684 3.177 1.00 54.55 H new ATOM 0 HG13 VAL A 21 0.355 -8.882 4.887 1.00 54.55 H new ATOM 0 HG21 VAL A 21 -0.318 -5.907 5.352 1.00 12.50 H new ATOM 0 HG22 VAL A 21 0.661 -6.881 6.475 1.00 12.50 H new ATOM 0 HG23 VAL A 21 1.313 -5.364 5.811 1.00 12.50 H new ATOM 259 N CYS A 22 3.590 -5.355 3.965 1.00 51.44 N ATOM 260 CA CYS A 22 4.400 -4.144 4.029 1.00 61.32 C ATOM 261 C CYS A 22 3.633 -2.946 3.476 1.00 20.35 C ATOM 262 O CYS A 22 2.812 -3.085 2.571 1.00 32.51 O ATOM 263 CB CYS A 22 5.702 -4.335 3.248 1.00 53.34 C ATOM 264 SG CYS A 22 7.035 -3.193 3.735 1.00 62.30 S ATOM 0 H CYS A 22 3.028 -5.441 3.118 1.00 51.44 H new ATOM 0 HA CYS A 22 4.636 -3.950 5.075 1.00 61.32 H new ATOM 0 HB2 CYS A 22 6.048 -5.360 3.384 1.00 53.34 H new ATOM 0 HB3 CYS A 22 5.498 -4.206 2.185 1.00 53.34 H new ATOM 269 N GLY A 23 3.908 -1.769 4.029 1.00 51.50 N ATOM 270 CA GLY A 23 3.236 -0.563 3.579 1.00 21.33 C ATOM 271 C GLY A 23 2.515 0.153 4.704 1.00 24.23 C ATOM 272 O GLY A 23 2.985 1.178 5.199 1.00 41.11 O ATOM 0 H GLY A 23 4.584 -1.628 4.780 1.00 51.50 H new ATOM 0 HA2 GLY A 23 3.967 0.111 3.133 1.00 21.33 H new ATOM 0 HA3 GLY A 23 2.520 -0.819 2.798 1.00 21.33 H new ATOM 276 N HIS A 24 1.370 -0.387 5.109 1.00 0.34 N ATOM 277 CA HIS A 24 0.582 0.208 6.183 1.00 41.51 C ATOM 278 C HIS A 24 -0.231 -0.855 6.914 1.00 31.40 C ATOM 279 O HIS A 24 -0.061 -2.052 6.679 1.00 40.11 O ATOM 280 CB HIS A 24 -0.349 1.285 5.624 1.00 34.52 C ATOM 281 CG HIS A 24 0.366 2.364 4.872 1.00 10.32 C ATOM 282 ND1 HIS A 24 0.900 3.479 5.483 1.00 43.34 N ATOM 283 CD2 HIS A 24 0.635 2.494 3.552 1.00 4.51 C ATOM 284 CE1 HIS A 24 1.466 4.249 4.570 1.00 11.53 C ATOM 285 NE2 HIS A 24 1.319 3.674 3.390 1.00 4.24 N ATOM 0 H HIS A 24 0.967 -1.235 4.710 1.00 0.34 H new ATOM 0 HA HIS A 24 1.270 0.666 6.894 1.00 41.51 H new ATOM 0 HB2 HIS A 24 -1.078 0.816 4.964 1.00 34.52 H new ATOM 0 HB3 HIS A 24 -0.906 1.734 6.446 1.00 34.52 H new ATOM 0 HD2 HIS A 24 0.363 1.799 2.771 1.00 4.51 H new ATOM 0 HE1 HIS A 24 1.964 5.189 4.757 1.00 11.53 H new ATOM 0 HE2 HIS A 24 1.658 4.046 2.503 1.00 4.24 H new ATOM 293 N PHE A 25 -1.115 -0.412 7.802 1.00 44.40 N ATOM 294 CA PHE A 25 -1.953 -1.326 8.569 1.00 40.41 C ATOM 295 C PHE A 25 -3.429 -1.108 8.249 1.00 10.44 C ATOM 296 O PHE A 25 -4.221 -2.050 8.252 1.00 54.22 O ATOM 297 CB PHE A 25 -1.711 -1.137 10.068 1.00 62.31 C ATOM 298 CG PHE A 25 -2.411 -2.156 10.921 1.00 72.11 C ATOM 299 CD1 PHE A 25 -2.040 -3.490 10.876 1.00 65.00 C ATOM 300 CD2 PHE A 25 -3.442 -1.780 11.767 1.00 4.33 C ATOM 301 CE1 PHE A 25 -2.682 -4.430 11.660 1.00 64.11 C ATOM 302 CE2 PHE A 25 -4.087 -2.715 12.554 1.00 71.12 C ATOM 303 CZ PHE A 25 -3.708 -4.042 12.499 1.00 25.11 C ATOM 0 H PHE A 25 -1.269 0.575 8.008 1.00 44.40 H new ATOM 0 HA PHE A 25 -1.686 -2.345 8.291 1.00 40.41 H new ATOM 0 HB2 PHE A 25 -0.640 -1.185 10.264 1.00 62.31 H new ATOM 0 HB3 PHE A 25 -2.044 -0.141 10.359 1.00 62.31 H new ATOM 0 HD1 PHE A 25 -1.239 -3.799 10.220 1.00 65.00 H new ATOM 0 HD2 PHE A 25 -3.745 -0.744 11.812 1.00 4.33 H new ATOM 0 HE1 PHE A 25 -2.382 -5.466 11.617 1.00 64.11 H new ATOM 0 HE2 PHE A 25 -4.887 -2.408 13.212 1.00 71.12 H new ATOM 0 HZ PHE A 25 -4.213 -4.775 13.111 1.00 25.11 H new ATOM 313 N ARG A 26 -3.791 0.142 7.975 1.00 23.43 N ATOM 314 CA ARG A 26 -5.171 0.485 7.656 1.00 71.44 C ATOM 315 C ARG A 26 -5.489 0.159 6.199 1.00 2.21 C ATOM 316 O ARG A 26 -6.440 -0.566 5.908 1.00 11.03 O ATOM 317 CB ARG A 26 -5.426 1.969 7.925 1.00 63.20 C ATOM 318 CG ARG A 26 -6.831 2.265 8.423 1.00 3.23 C ATOM 319 CD ARG A 26 -7.176 3.739 8.273 1.00 23.45 C ATOM 320 NE ARG A 26 -6.569 4.552 9.324 1.00 55.21 N ATOM 321 CZ ARG A 26 -7.051 4.636 10.559 1.00 31.30 C ATOM 322 NH1 ARG A 26 -8.140 3.958 10.897 1.00 43.42 N ATOM 323 NH2 ARG A 26 -6.443 5.398 11.459 1.00 32.44 N ATOM 0 H ARG A 26 -3.147 0.933 7.968 1.00 23.43 H new ATOM 0 HA ARG A 26 -5.824 -0.110 8.295 1.00 71.44 H new ATOM 0 HB2 ARG A 26 -4.706 2.325 8.662 1.00 63.20 H new ATOM 0 HB3 ARG A 26 -5.249 2.531 7.008 1.00 63.20 H new ATOM 0 HG2 ARG A 26 -7.550 1.663 7.867 1.00 3.23 H new ATOM 0 HG3 ARG A 26 -6.916 1.975 9.470 1.00 3.23 H new ATOM 0 HD2 ARG A 26 -6.838 4.093 7.299 1.00 23.45 H new ATOM 0 HD3 ARG A 26 -8.259 3.863 8.299 1.00 23.45 H new ATOM 0 HE ARG A 26 -5.729 5.084 9.097 1.00 55.21 H new ATOM 0 HH11 ARG A 26 -8.609 3.370 10.208 1.00 43.42 H new ATOM 0 HH12 ARG A 26 -8.508 4.024 11.846 1.00 43.42 H new ATOM 0 HH21 ARG A 26 -5.605 5.920 11.203 1.00 32.44 H new ATOM 0 HH22 ARG A 26 -6.814 5.462 12.407 1.00 32.44 H new ATOM 337 N TRP A 27 -4.687 0.700 5.289 1.00 10.42 N ATOM 338 CA TRP A 27 -4.883 0.468 3.863 1.00 73.13 C ATOM 339 C TRP A 27 -4.138 -0.782 3.407 1.00 2.42 C ATOM 340 O TRP A 27 -4.751 -1.788 3.055 1.00 73.01 O ATOM 341 CB TRP A 27 -4.412 1.680 3.058 1.00 43.11 C ATOM 342 CG TRP A 27 -4.931 2.983 3.586 1.00 34.25 C ATOM 343 CD1 TRP A 27 -6.236 3.308 3.827 1.00 21.41 C ATOM 344 CD2 TRP A 27 -4.158 4.135 3.938 1.00 45.05 C ATOM 345 NE1 TRP A 27 -6.320 4.593 4.307 1.00 65.43 N ATOM 346 CE2 TRP A 27 -5.058 5.121 4.384 1.00 14.55 C ATOM 347 CE3 TRP A 27 -2.792 4.429 3.920 1.00 65.11 C ATOM 348 CZ2 TRP A 27 -4.635 6.379 4.808 1.00 73.43 C ATOM 349 CZ3 TRP A 27 -2.373 5.677 4.340 1.00 52.10 C ATOM 350 CH2 TRP A 27 -3.292 6.639 4.780 1.00 52.22 C ATOM 0 H TRP A 27 -3.895 1.302 5.513 1.00 10.42 H new ATOM 0 HA TRP A 27 -5.948 0.317 3.688 1.00 73.13 H new ATOM 0 HB2 TRP A 27 -3.322 1.705 3.057 1.00 43.11 H new ATOM 0 HB3 TRP A 27 -4.729 1.564 2.022 1.00 43.11 H new ATOM 0 HD1 TRP A 27 -7.078 2.651 3.664 1.00 21.41 H new ATOM 0 HE1 TRP A 27 -7.181 5.075 4.564 1.00 65.43 H new ATOM 0 HE3 TRP A 27 -2.076 3.694 3.584 1.00 65.11 H new ATOM 0 HZ2 TRP A 27 -5.342 7.122 5.147 1.00 73.43 H new ATOM 0 HZ3 TRP A 27 -1.320 5.915 4.329 1.00 52.10 H new ATOM 0 HH2 TRP A 27 -2.933 7.605 5.103 1.00 52.22 H new ATOM 361 N GLY A 28 -2.810 -0.710 3.417 1.00 71.20 N ATOM 362 CA GLY A 28 -2.003 -1.843 3.003 1.00 73.15 C ATOM 363 C GLY A 28 -1.540 -1.730 1.564 1.00 51.43 C ATOM 364 O GLY A 28 -1.143 -2.721 0.952 1.00 45.04 O ATOM 0 H GLY A 28 -2.279 0.112 3.704 1.00 71.20 H new ATOM 0 HA2 GLY A 28 -1.134 -1.924 3.656 1.00 73.15 H new ATOM 0 HA3 GLY A 28 -2.580 -2.760 3.125 1.00 73.15 H new ATOM 368 N VAL A 29 -1.593 -0.517 1.021 1.00 63.45 N ATOM 369 CA VAL A 29 -1.176 -0.278 -0.356 1.00 2.31 C ATOM 370 C VAL A 29 -0.360 1.005 -0.467 1.00 44.14 C ATOM 371 O VAL A 29 -0.219 1.750 0.502 1.00 30.14 O ATOM 372 CB VAL A 29 -2.388 -0.186 -1.302 1.00 11.34 C ATOM 373 CG1 VAL A 29 -3.235 -1.445 -1.208 1.00 34.51 C ATOM 374 CG2 VAL A 29 -3.218 1.049 -0.985 1.00 43.40 C ATOM 0 H VAL A 29 -1.920 0.314 1.513 1.00 63.45 H new ATOM 0 HA VAL A 29 -0.558 -1.126 -0.652 1.00 2.31 H new ATOM 0 HB VAL A 29 -2.023 -0.098 -2.325 1.00 11.34 H new ATOM 0 HG11 VAL A 29 -4.087 -1.362 -1.883 1.00 34.51 H new ATOM 0 HG12 VAL A 29 -2.633 -2.310 -1.487 1.00 34.51 H new ATOM 0 HG13 VAL A 29 -3.593 -1.567 -0.186 1.00 34.51 H new ATOM 0 HG21 VAL A 29 -4.070 1.098 -1.663 1.00 43.40 H new ATOM 0 HG22 VAL A 29 -3.575 0.993 0.043 1.00 43.40 H new ATOM 0 HG23 VAL A 29 -2.604 1.941 -1.108 1.00 43.40 H new