USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 Set 1.1: A 16 THR OG1 : rot 180:sc= 1.01 USER MOD Set 1.2: A 18 SER OG : rot 11:sc= -3.07! USER MOD Set 1.3: A 23 THR OG1 : rot 66:sc= -0.528 USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0 (180deg=-0.151) USER MOD Single : A 4 THR OG1 : rot 38:sc= 0.169 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.963 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 12 THR OG1 : rot 71:sc= 1.2 USER MOD Single : A 25 ASN : amide:sc= -0.814 X(o=-0.81,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.685 -2.633 -2.616 1.00 0.00 N ATOM 2 CA CYS A 1 3.645 -3.471 -2.044 1.00 0.00 C ATOM 3 C CYS A 1 2.986 -4.260 -3.177 1.00 0.00 C ATOM 4 O CYS A 1 2.854 -5.480 -3.094 1.00 0.00 O ATOM 5 CB CYS A 1 2.625 -2.647 -1.255 1.00 0.00 C ATOM 6 SG CYS A 1 3.138 -2.220 0.449 1.00 0.00 S ATOM 0 H3 CYS A 1 5.356 -2.355 -1.871 1.00 0.00 H new ATOM 0 HA CYS A 1 4.086 -4.165 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.423 -1.725 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.688 -3.202 -1.209 1.00 0.00 H new ATOM 11 N GLY A 2 2.591 -3.531 -4.211 1.00 0.00 N ATOM 12 CA GLY A 2 1.950 -4.148 -5.359 1.00 0.00 C ATOM 13 C GLY A 2 0.427 -4.134 -5.210 1.00 0.00 C ATOM 14 O GLY A 2 -0.298 -4.264 -6.195 1.00 0.00 O ATOM 0 H GLY A 2 2.703 -2.519 -4.277 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.235 -3.618 -6.268 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.299 -5.175 -5.467 1.00 0.00 H new ATOM 18 N GLU A 3 -0.013 -3.977 -3.970 1.00 0.00 N ATOM 19 CA GLU A 3 -1.436 -3.944 -3.679 1.00 0.00 C ATOM 20 C GLU A 3 -1.992 -2.537 -3.902 1.00 0.00 C ATOM 21 O GLU A 3 -1.236 -1.568 -3.954 1.00 0.00 O ATOM 22 CB GLU A 3 -1.715 -4.424 -2.253 1.00 0.00 C ATOM 23 CG GLU A 3 -3.085 -5.099 -2.160 1.00 0.00 C ATOM 24 CD GLU A 3 -3.329 -5.651 -0.754 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.402 -6.309 -0.234 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.437 -5.403 -0.231 1.00 0.00 O ATOM 0 H GLU A 3 0.591 -3.871 -3.155 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.942 -4.625 -4.363 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.939 -5.124 -1.943 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.675 -3.578 -1.566 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.866 -4.382 -2.414 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.146 -5.908 -2.888 1.00 0.00 H new ATOM 33 N THR A 4 -3.309 -2.468 -4.030 1.00 0.00 N ATOM 34 CA THR A 4 -3.975 -1.195 -4.247 1.00 0.00 C ATOM 35 C THR A 4 -5.020 -0.948 -3.157 1.00 0.00 C ATOM 36 O THR A 4 -5.814 -1.832 -2.841 1.00 0.00 O ATOM 37 CB THR A 4 -4.560 -1.203 -5.660 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.392 -2.360 -5.685 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.503 -1.480 -6.731 1.00 0.00 C ATOM 0 H THR A 4 -3.933 -3.274 -3.988 1.00 0.00 H new ATOM 0 HA THR A 4 -3.274 -0.364 -4.175 1.00 0.00 H new ATOM 0 HB THR A 4 -5.036 -0.243 -5.861 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.846 -2.455 -4.822 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.972 -1.474 -7.715 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.734 -0.709 -6.691 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.049 -2.455 -6.551 1.00 0.00 H new ATOM 47 N CYS A 5 -4.985 0.260 -2.612 1.00 0.00 N ATOM 48 CA CYS A 5 -5.920 0.635 -1.565 1.00 0.00 C ATOM 49 C CYS A 5 -7.038 1.468 -2.194 1.00 0.00 C ATOM 50 O CYS A 5 -7.301 2.589 -1.762 1.00 0.00 O ATOM 51 CB CYS A 5 -5.223 1.383 -0.426 1.00 0.00 C ATOM 52 SG CYS A 5 -4.720 3.096 -0.828 1.00 0.00 S ATOM 0 H CYS A 5 -4.324 0.991 -2.876 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.346 -0.262 -1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.890 1.408 0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.339 0.820 -0.128 1.00 0.00 H new ATOM 57 N VAL A 6 -7.667 0.888 -3.206 1.00 0.00 N ATOM 58 CA VAL A 6 -8.750 1.563 -3.900 1.00 0.00 C ATOM 59 C VAL A 6 -9.866 1.883 -2.903 1.00 0.00 C ATOM 60 O VAL A 6 -10.641 2.815 -3.112 1.00 0.00 O ATOM 61 CB VAL A 6 -9.228 0.712 -5.079 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.634 1.124 -5.519 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.242 0.791 -6.246 1.00 0.00 C ATOM 0 H VAL A 6 -7.447 -0.042 -3.562 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.405 2.509 -4.318 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.273 -0.325 -4.748 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.949 0.504 -6.358 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.328 0.992 -4.689 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.628 2.170 -5.824 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.605 0.178 -7.071 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.151 1.826 -6.576 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.267 0.426 -5.924 1.00 0.00 H new ATOM 73 N GLY A 7 -9.913 1.091 -1.842 1.00 0.00 N ATOM 74 CA GLY A 7 -10.922 1.279 -0.812 1.00 0.00 C ATOM 75 C GLY A 7 -10.488 2.348 0.192 1.00 0.00 C ATOM 76 O GLY A 7 -11.326 3.025 0.785 1.00 0.00 O ATOM 0 H GLY A 7 -9.269 0.318 -1.673 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.867 1.569 -1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.097 0.337 -0.293 1.00 0.00 H new ATOM 80 N GLY A 8 -9.164 2.434 0.372 1.00 0.00 N ATOM 81 CA GLY A 8 -8.615 3.428 1.278 1.00 0.00 C ATOM 82 C GLY A 8 -7.775 2.767 2.373 1.00 0.00 C ATOM 83 O GLY A 8 -7.445 3.401 3.375 1.00 0.00 O ATOM 0 H GLY A 8 -8.475 1.840 -0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.000 4.134 0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.425 3.999 1.731 1.00 0.00 H new ATOM 87 N THR A 9 -7.454 1.502 2.145 1.00 0.00 N ATOM 88 CA THR A 9 -6.659 0.749 3.100 1.00 0.00 C ATOM 89 C THR A 9 -5.824 -0.311 2.379 1.00 0.00 C ATOM 90 O THR A 9 -6.087 -0.633 1.221 1.00 0.00 O ATOM 91 CB THR A 9 -7.607 0.165 4.149 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.322 1.297 4.639 1.00 0.00 O ATOM 93 CG2 THR A 9 -6.866 -0.368 5.377 1.00 0.00 C ATOM 0 H THR A 9 -7.730 0.980 1.313 1.00 0.00 H new ATOM 0 HA THR A 9 -5.942 1.391 3.611 1.00 0.00 H new ATOM 0 HB THR A 9 -8.192 -0.639 3.702 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.961 1.009 5.324 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.586 -0.771 6.090 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.177 -1.156 5.073 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.307 0.442 5.845 1.00 0.00 H new ATOM 101 N CYS A 10 -4.833 -0.825 3.094 1.00 0.00 N ATOM 102 CA CYS A 10 -3.958 -1.842 2.537 1.00 0.00 C ATOM 103 C CYS A 10 -4.062 -3.095 3.409 1.00 0.00 C ATOM 104 O CYS A 10 -4.143 -2.999 4.632 1.00 0.00 O ATOM 105 CB CYS A 10 -2.515 -1.346 2.421 1.00 0.00 C ATOM 106 SG CYS A 10 -2.270 0.029 1.238 1.00 0.00 S ATOM 0 H CYS A 10 -4.617 -0.556 4.054 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.274 -2.080 1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.176 -1.025 3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.881 -2.181 2.122 1.00 0.00 H new ATOM 111 N ASN A 11 -4.055 -4.242 2.745 1.00 0.00 N ATOM 112 CA ASN A 11 -4.147 -5.512 3.444 1.00 0.00 C ATOM 113 C ASN A 11 -2.740 -6.000 3.793 1.00 0.00 C ATOM 114 O ASN A 11 -2.494 -6.447 4.913 1.00 0.00 O ATOM 115 CB ASN A 11 -4.812 -6.576 2.568 1.00 0.00 C ATOM 116 CG ASN A 11 -4.883 -7.920 3.296 1.00 0.00 C ATOM 117 OD1 ASN A 11 -5.175 -8.000 4.478 1.00 0.00 O ATOM 118 ND2 ASN A 11 -4.600 -8.967 2.527 1.00 0.00 N ATOM 0 H ASN A 11 -3.987 -4.318 1.730 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.744 -5.360 4.343 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.817 -6.252 2.296 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.252 -6.690 1.640 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.620 -9.908 2.920 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.363 -8.829 1.544 1.00 0.00 H new ATOM 125 N THR A 12 -1.852 -5.899 2.814 1.00 0.00 N ATOM 126 CA THR A 12 -0.476 -6.324 3.004 1.00 0.00 C ATOM 127 C THR A 12 0.146 -5.600 4.200 1.00 0.00 C ATOM 128 O THR A 12 -0.131 -4.424 4.430 1.00 0.00 O ATOM 129 CB THR A 12 0.276 -6.090 1.693 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.248 -7.078 0.810 1.00 0.00 O ATOM 131 CG2 THR A 12 1.762 -6.438 1.801 1.00 0.00 C ATOM 0 H THR A 12 -2.059 -5.529 1.887 1.00 0.00 H new ATOM 0 HA THR A 12 -0.419 -7.386 3.243 1.00 0.00 H new ATOM 0 HB THR A 12 0.167 -5.047 1.394 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.169 -6.845 0.568 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.249 -6.254 0.844 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.226 -5.819 2.569 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.871 -7.489 2.067 1.00 0.00 H new ATOM 139 N PRO A 13 0.990 -6.346 4.943 1.00 0.00 N ATOM 140 CA PRO A 13 1.457 -5.883 6.238 1.00 0.00 C ATOM 141 C PRO A 13 2.511 -4.785 6.080 1.00 0.00 C ATOM 142 O PRO A 13 3.469 -4.942 5.325 1.00 0.00 O ATOM 143 CB PRO A 13 1.993 -7.125 6.931 1.00 0.00 C ATOM 144 CG PRO A 13 2.246 -8.139 5.827 1.00 0.00 C ATOM 145 CD PRO A 13 1.328 -7.743 4.681 1.00 0.00 C ATOM 0 HA PRO A 13 0.666 -5.423 6.830 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.911 -6.903 7.476 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.276 -7.508 7.657 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.290 -8.124 5.514 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.030 -9.151 6.169 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.825 -7.856 3.718 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.436 -8.368 4.654 1.00 0.00 H new ATOM 153 N GLY A 14 2.299 -3.696 6.806 1.00 0.00 N ATOM 154 CA GLY A 14 3.218 -2.573 6.756 1.00 0.00 C ATOM 155 C GLY A 14 3.046 -1.780 5.459 1.00 0.00 C ATOM 156 O GLY A 14 3.905 -0.975 5.100 1.00 0.00 O ATOM 0 H GLY A 14 1.504 -3.569 7.432 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.046 -1.920 7.611 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.244 -2.934 6.832 1.00 0.00 H new ATOM 160 N CYS A 15 1.931 -2.036 4.791 1.00 0.00 N ATOM 161 CA CYS A 15 1.635 -1.356 3.541 1.00 0.00 C ATOM 162 C CYS A 15 0.717 -0.171 3.844 1.00 0.00 C ATOM 163 O CYS A 15 -0.297 -0.324 4.523 1.00 0.00 O ATOM 164 CB CYS A 15 1.019 -2.307 2.512 1.00 0.00 C ATOM 165 SG CYS A 15 2.199 -3.475 1.742 1.00 0.00 S ATOM 0 H CYS A 15 1.222 -2.705 5.091 1.00 0.00 H new ATOM 0 HA CYS A 15 2.560 -0.992 3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.227 -2.879 2.995 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.551 -1.715 1.726 1.00 0.00 H new ATOM 170 N THR A 16 1.106 0.985 3.326 1.00 0.00 N ATOM 171 CA THR A 16 0.331 2.197 3.533 1.00 0.00 C ATOM 172 C THR A 16 -0.603 2.441 2.346 1.00 0.00 C ATOM 173 O THR A 16 -0.314 2.020 1.227 1.00 0.00 O ATOM 174 CB THR A 16 1.309 3.346 3.784 1.00 0.00 C ATOM 175 OG1 THR A 16 2.261 3.229 2.731 1.00 0.00 O ATOM 176 CG2 THR A 16 2.133 3.146 5.057 1.00 0.00 C ATOM 0 H THR A 16 1.948 1.108 2.763 1.00 0.00 H new ATOM 0 HA THR A 16 -0.318 2.108 4.404 1.00 0.00 H new ATOM 0 HB THR A 16 0.757 4.283 3.853 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.932 3.938 2.817 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.811 3.990 5.188 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.465 3.080 5.916 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.711 2.225 4.975 1.00 0.00 H new ATOM 184 N CYS A 17 -1.703 3.122 2.630 1.00 0.00 N ATOM 185 CA CYS A 17 -2.681 3.428 1.600 1.00 0.00 C ATOM 186 C CYS A 17 -2.215 4.678 0.852 1.00 0.00 C ATOM 187 O CYS A 17 -2.467 5.799 1.291 1.00 0.00 O ATOM 188 CB CYS A 17 -4.084 3.603 2.186 1.00 0.00 C ATOM 189 SG CYS A 17 -5.378 4.028 0.964 1.00 0.00 S ATOM 0 H CYS A 17 -1.939 3.471 3.559 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.752 2.593 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.370 2.680 2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.051 4.384 2.945 1.00 0.00 H new ATOM 194 N SER A 18 -1.544 4.444 -0.267 1.00 0.00 N ATOM 195 CA SER A 18 -1.150 5.532 -1.145 1.00 0.00 C ATOM 196 C SER A 18 -2.032 5.542 -2.395 1.00 0.00 C ATOM 197 O SER A 18 -1.551 5.295 -3.500 1.00 0.00 O ATOM 198 CB SER A 18 0.325 5.417 -1.536 1.00 0.00 C ATOM 199 OG SER A 18 0.536 4.421 -2.533 1.00 0.00 O ATOM 0 H SER A 18 -1.263 3.516 -0.585 1.00 0.00 H new ATOM 0 HA SER A 18 -1.283 6.471 -0.608 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.679 6.380 -1.905 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.917 5.177 -0.653 1.00 0.00 H new ATOM 0 HG SER A 18 -0.328 4.130 -2.893 1.00 0.00 H new ATOM 205 N TRP A 19 -3.306 5.831 -2.178 1.00 0.00 N ATOM 206 CA TRP A 19 -4.283 5.759 -3.252 1.00 0.00 C ATOM 207 C TRP A 19 -3.600 6.215 -4.543 1.00 0.00 C ATOM 208 O TRP A 19 -2.727 7.081 -4.516 1.00 0.00 O ATOM 209 CB TRP A 19 -5.530 6.578 -2.915 1.00 0.00 C ATOM 210 CG TRP A 19 -6.832 5.980 -3.453 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.675 5.145 -2.830 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.408 6.206 -4.756 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.748 4.817 -3.634 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.580 5.483 -4.843 1.00 0.00 C ATOM 215 CE3 TRP A 19 -6.953 6.995 -5.827 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.395 5.478 -5.981 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -7.779 6.979 -6.958 1.00 0.00 C ATOM 218 CH2 TRP A 19 -8.962 6.257 -7.060 1.00 0.00 C ATOM 0 H TRP A 19 -3.685 6.116 -1.275 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.634 4.736 -3.386 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.607 6.675 -1.832 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.411 7.584 -3.317 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.533 4.775 -1.825 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.522 4.200 -3.387 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.039 7.568 -5.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.309 4.904 -6.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.475 7.569 -7.810 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.545 6.297 -7.968 1.00 0.00 H new ATOM 229 N PRO A 20 -4.034 5.595 -5.673 1.00 0.00 N ATOM 230 CA PRO A 20 -4.932 4.454 -5.602 1.00 0.00 C ATOM 231 C PRO A 20 -4.185 3.195 -5.157 1.00 0.00 C ATOM 232 O PRO A 20 -4.804 2.203 -4.777 1.00 0.00 O ATOM 233 CB PRO A 20 -5.523 4.331 -6.998 1.00 0.00 C ATOM 234 CG PRO A 20 -4.592 5.110 -7.914 1.00 0.00 C ATOM 235 CD PRO A 20 -3.684 5.961 -7.042 1.00 0.00 C ATOM 0 HA PRO A 20 -5.720 4.584 -4.860 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.589 3.287 -7.304 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.534 4.737 -7.031 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.003 4.429 -8.528 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.165 5.739 -8.596 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.633 5.759 -7.249 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.846 7.024 -7.221 1.00 0.00 H new ATOM 243 N VAL A 21 -2.864 3.277 -5.219 1.00 0.00 N ATOM 244 CA VAL A 21 -2.030 2.113 -4.973 1.00 0.00 C ATOM 245 C VAL A 21 -1.563 2.124 -3.516 1.00 0.00 C ATOM 246 O VAL A 21 -1.841 3.068 -2.778 1.00 0.00 O ATOM 247 CB VAL A 21 -0.871 2.078 -5.972 1.00 0.00 C ATOM 248 CG1 VAL A 21 -0.323 0.658 -6.127 1.00 0.00 C ATOM 249 CG2 VAL A 21 -1.296 2.653 -7.324 1.00 0.00 C ATOM 0 H VAL A 21 -2.351 4.131 -5.436 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.600 1.196 -5.125 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.070 2.704 -5.579 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.499 0.661 -6.842 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.036 0.299 -5.162 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.114 -0.000 -6.487 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.454 2.617 -8.016 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.122 2.066 -7.726 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.615 3.687 -7.195 1.00 0.00 H new ATOM 259 N CYS A 22 -0.860 1.064 -3.145 1.00 0.00 N ATOM 260 CA CYS A 22 -0.351 0.940 -1.789 1.00 0.00 C ATOM 261 C CYS A 22 1.140 1.279 -1.803 1.00 0.00 C ATOM 262 O CYS A 22 1.740 1.414 -2.868 1.00 0.00 O ATOM 263 CB CYS A 22 -0.615 -0.451 -1.211 1.00 0.00 C ATOM 264 SG CYS A 22 -2.326 -0.727 -0.624 1.00 0.00 S ATOM 0 H CYS A 22 -0.631 0.283 -3.760 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.875 1.638 -1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.383 -1.195 -1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.071 -0.620 -0.381 1.00 0.00 H new ATOM 269 N THR A 23 1.696 1.408 -0.607 1.00 0.00 N ATOM 270 CA THR A 23 3.107 1.728 -0.468 1.00 0.00 C ATOM 271 C THR A 23 3.716 0.958 0.705 1.00 0.00 C ATOM 272 O THR A 23 2.993 0.366 1.506 1.00 0.00 O ATOM 273 CB THR A 23 3.235 3.247 -0.330 1.00 0.00 C ATOM 274 OG1 THR A 23 2.059 3.632 0.377 1.00 0.00 O ATOM 275 CG2 THR A 23 3.115 3.969 -1.673 1.00 0.00 C ATOM 0 H THR A 23 1.195 1.297 0.275 1.00 0.00 H new ATOM 0 HA THR A 23 3.672 1.418 -1.347 1.00 0.00 H new ATOM 0 HB THR A 23 4.194 3.490 0.128 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.083 3.255 1.281 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.213 5.044 -1.518 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.904 3.625 -2.343 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.143 3.753 -2.116 1.00 0.00 H new ATOM 283 N ARG A 24 5.039 0.991 0.770 1.00 0.00 N ATOM 284 CA ARG A 24 5.753 0.303 1.832 1.00 0.00 C ATOM 285 C ARG A 24 6.879 1.186 2.373 1.00 0.00 C ATOM 286 O ARG A 24 7.826 1.500 1.654 1.00 0.00 O ATOM 287 CB ARG A 24 6.344 -1.017 1.334 1.00 0.00 C ATOM 288 CG ARG A 24 7.415 -1.536 2.295 1.00 0.00 C ATOM 289 CD ARG A 24 7.267 -3.042 2.520 1.00 0.00 C ATOM 290 NE ARG A 24 8.582 -3.706 2.383 1.00 0.00 N ATOM 291 CZ ARG A 24 9.478 -3.811 3.374 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.205 -3.296 4.581 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.646 -4.431 3.159 1.00 0.00 N ATOM 0 H ARG A 24 5.635 1.483 0.105 1.00 0.00 H new ATOM 0 HA ARG A 24 5.039 0.090 2.628 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.552 -1.759 1.232 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.777 -0.875 0.344 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.405 -1.320 1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.338 -1.013 3.248 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.857 -3.231 3.512 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.563 -3.458 1.799 1.00 0.00 H new ATOM 0 HE ARG A 24 8.822 -4.109 1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.316 -2.824 4.745 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.887 -3.376 5.336 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.854 -4.823 2.241 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.328 -4.511 3.914 1.00 0.00 H new ATOM 307 N ASN A 25 6.739 1.562 3.636 1.00 0.00 N ATOM 308 CA ASN A 25 7.733 2.403 4.281 1.00 0.00 C ATOM 309 C ASN A 25 7.894 3.698 3.483 1.00 0.00 C ATOM 310 O ASN A 25 8.920 4.370 3.584 1.00 0.00 O ATOM 311 CB ASN A 25 9.094 1.707 4.332 1.00 0.00 C ATOM 312 CG ASN A 25 9.088 0.565 5.351 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.478 0.642 6.405 1.00 0.00 O ATOM 314 ND2 ASN A 25 9.799 -0.495 4.979 1.00 0.00 N ATOM 0 H ASN A 25 5.952 1.300 4.230 1.00 0.00 H new ATOM 0 HA ASN A 25 7.394 2.607 5.297 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.344 1.317 3.345 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.866 2.430 4.595 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.858 -1.310 5.590 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.286 -0.494 4.083 1.00 0.00 H new ATOM 321 N GLY A 26 6.866 4.011 2.708 1.00 0.00 N ATOM 322 CA GLY A 26 6.881 5.214 1.894 1.00 0.00 C ATOM 323 C GLY A 26 7.538 4.949 0.537 1.00 0.00 C ATOM 324 O GLY A 26 8.066 5.866 -0.090 1.00 0.00 O ATOM 0 H GLY A 26 6.017 3.452 2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.861 5.570 1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.421 6.004 2.416 1.00 0.00 H new ATOM 328 N LEU A 27 7.484 3.691 0.125 1.00 0.00 N ATOM 329 CA LEU A 27 8.068 3.295 -1.145 1.00 0.00 C ATOM 330 C LEU A 27 7.210 2.195 -1.775 1.00 0.00 C ATOM 331 O LEU A 27 6.876 1.211 -1.117 1.00 0.00 O ATOM 332 CB LEU A 27 9.535 2.901 -0.961 1.00 0.00 C ATOM 333 CG LEU A 27 10.418 3.922 -0.241 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.665 3.253 0.341 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.772 5.089 -1.164 1.00 0.00 C ATOM 0 H LEU A 27 7.045 2.933 0.648 1.00 0.00 H new ATOM 0 HA LEU A 27 8.072 4.134 -1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.572 1.963 -0.407 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.965 2.708 -1.944 1.00 0.00 H new ATOM 0 HG LEU A 27 9.853 4.334 0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.276 4.000 0.848 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.366 2.484 1.054 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.242 2.797 -0.463 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.400 5.800 -0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.310 4.714 -2.034 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.858 5.586 -1.489 1.00 0.00 H new ATOM 347 N PRO A 28 6.872 2.403 -3.065 1.00 0.00 N ATOM 348 CA PRO A 28 5.864 1.585 -3.716 1.00 0.00 C ATOM 349 C PRO A 28 6.415 0.196 -4.048 1.00 0.00 C ATOM 350 O PRO A 28 6.797 -0.068 -5.187 1.00 0.00 O ATOM 351 CB PRO A 28 5.455 2.372 -4.950 1.00 0.00 C ATOM 352 CG PRO A 28 6.579 3.364 -5.202 1.00 0.00 C ATOM 353 CD PRO A 28 7.261 3.566 -3.858 1.00 0.00 C ATOM 0 HA PRO A 28 5.001 1.394 -3.078 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.317 1.712 -5.806 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.508 2.887 -4.789 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.280 2.980 -5.943 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.190 4.306 -5.589 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.344 3.625 -3.969 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.937 4.493 -3.385 1.00 0.00 H new ATOM 361 N VAL A 29 6.440 -0.654 -3.032 1.00 0.00 N ATOM 362 CA VAL A 29 6.938 -2.008 -3.202 1.00 0.00 C ATOM 363 C VAL A 29 5.959 -2.992 -2.557 1.00 0.00 C ATOM 364 O VAL A 29 6.369 -4.027 -2.033 1.00 0.00 O ATOM 365 CB VAL A 29 8.356 -2.119 -2.637 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.283 -1.082 -3.275 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.351 -1.986 -1.113 1.00 0.00 C ATOM 0 H VAL A 29 6.123 -0.431 -2.088 1.00 0.00 H new ATOM 0 HA VAL A 29 7.003 -2.261 -4.260 1.00 0.00 H new ATOM 0 HB VAL A 29 8.739 -3.109 -2.885 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.284 -1.182 -2.856 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.323 -1.243 -4.352 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.903 -0.081 -3.072 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.371 -2.069 -0.737 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.939 -1.016 -0.834 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.740 -2.778 -0.681 1.00 0.00 H new TER 377 VAL A 29