USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 ALA H1 : A 1 ALA N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot -140:sc= 0.967 USER MOD Set 1.2: A 23 THR OG1 : rot -92:sc= 1.18 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) 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 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 80:sc= 1.26 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=0.73) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.271 2.607 -3.369 1.00 0.00 N ATOM 2 CA ALA A 1 3.740 2.680 -4.723 1.00 0.00 C ATOM 3 C ALA A 1 3.141 1.350 -5.162 1.00 0.00 C ATOM 4 O ALA A 1 3.781 0.306 -5.055 1.00 0.00 O ATOM 5 CB ALA A 1 4.829 3.117 -5.691 1.00 0.00 C ATOM 0 H3 ALA A 1 4.671 3.529 -3.103 1.00 0.00 H new ATOM 0 HA ALA A 1 2.940 3.420 -4.729 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.420 3.168 -6.700 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.201 4.099 -5.400 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.647 2.397 -5.667 1.00 0.00 H new ATOM 11 N GLY A 2 1.911 1.402 -5.657 1.00 0.00 N ATOM 12 CA GLY A 2 1.235 0.202 -6.113 1.00 0.00 C ATOM 13 C GLY A 2 0.501 -0.517 -5.001 1.00 0.00 C ATOM 14 O GLY A 2 -0.534 -1.143 -5.236 1.00 0.00 O ATOM 0 H GLY A 2 1.366 2.259 -5.751 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.527 0.466 -6.898 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.965 -0.475 -6.557 1.00 0.00 H new ATOM 18 N GLU A 3 1.036 -0.432 -3.794 1.00 0.00 N ATOM 19 CA GLU A 3 0.433 -1.084 -2.644 1.00 0.00 C ATOM 20 C GLU A 3 -0.834 -0.351 -2.219 1.00 0.00 C ATOM 21 O GLU A 3 -0.785 0.797 -1.750 1.00 0.00 O ATOM 22 CB GLU A 3 1.425 -1.131 -1.486 1.00 0.00 C ATOM 23 CG GLU A 3 1.034 -2.097 -0.386 1.00 0.00 C ATOM 24 CD GLU A 3 1.074 -3.542 -0.827 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.183 -4.071 -1.039 1.00 0.00 O ATOM 26 OE2 GLU A 3 0.000 -4.155 -0.942 1.00 0.00 O ATOM 0 H GLU A 3 1.890 0.085 -3.585 1.00 0.00 H new ATOM 0 HA GLU A 3 0.168 -2.104 -2.924 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.406 -1.411 -1.871 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.522 -0.132 -1.062 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.705 -1.963 0.463 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.029 -1.856 -0.039 1.00 0.00 H new ATOM 33 N THR A 4 -1.964 -1.019 -2.371 1.00 0.00 N ATOM 34 CA THR A 4 -3.235 -0.442 -1.995 1.00 0.00 C ATOM 35 C THR A 4 -3.828 -1.174 -0.805 1.00 0.00 C ATOM 36 O THR A 4 -3.557 -2.353 -0.592 1.00 0.00 O ATOM 37 CB THR A 4 -4.241 -0.446 -3.157 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.289 -1.742 -3.769 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.877 0.601 -4.199 1.00 0.00 C ATOM 0 H THR A 4 -2.023 -1.963 -2.753 1.00 0.00 H new ATOM 0 HA THR A 4 -3.040 0.595 -1.723 1.00 0.00 H new ATOM 0 HB THR A 4 -5.223 -0.203 -2.751 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.934 -1.732 -4.506 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.605 0.576 -5.010 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.880 1.589 -3.739 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.884 0.389 -4.596 1.00 0.00 H new ATOM 47 N CYS A 5 -4.634 -0.473 -0.031 1.00 0.00 N ATOM 48 CA CYS A 5 -5.252 -1.071 1.143 1.00 0.00 C ATOM 49 C CYS A 5 -6.762 -1.084 0.995 1.00 0.00 C ATOM 50 O CYS A 5 -7.495 -0.861 1.950 1.00 0.00 O ATOM 51 CB CYS A 5 -4.846 -0.309 2.413 1.00 0.00 C ATOM 52 SG CYS A 5 -5.297 -1.146 3.969 1.00 0.00 S ATOM 0 H CYS A 5 -4.877 0.505 -0.190 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.902 -2.099 1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.768 -0.151 2.399 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.312 0.676 2.396 1.00 0.00 H new ATOM 57 N VAL A 6 -7.223 -1.359 -0.213 1.00 0.00 N ATOM 58 CA VAL A 6 -8.654 -1.408 -0.485 1.00 0.00 C ATOM 59 C VAL A 6 -9.302 -2.529 0.322 1.00 0.00 C ATOM 60 O VAL A 6 -10.394 -2.369 0.864 1.00 0.00 O ATOM 61 CB VAL A 6 -8.946 -1.614 -1.986 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.437 -1.492 -2.271 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.158 -0.619 -2.827 1.00 0.00 C ATOM 0 H VAL A 6 -6.631 -1.552 -1.021 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.077 -0.448 -0.189 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.630 -2.621 -2.257 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.617 -1.641 -3.336 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.979 -2.247 -1.702 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.783 -0.500 -1.980 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.378 -0.780 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.440 0.396 -2.549 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.091 -0.760 -2.653 1.00 0.00 H new ATOM 73 N GLY A 7 -8.604 -3.656 0.408 1.00 0.00 N ATOM 74 CA GLY A 7 -9.101 -4.796 1.158 1.00 0.00 C ATOM 75 C GLY A 7 -8.714 -4.745 2.620 1.00 0.00 C ATOM 76 O GLY A 7 -8.860 -5.725 3.349 1.00 0.00 O ATOM 0 H GLY A 7 -7.695 -3.801 -0.032 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.187 -4.835 1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.714 -5.714 0.715 1.00 0.00 H new ATOM 80 N GLY A 8 -8.216 -3.597 3.038 1.00 0.00 N ATOM 81 CA GLY A 8 -7.803 -3.403 4.417 1.00 0.00 C ATOM 82 C GLY A 8 -6.552 -4.182 4.772 1.00 0.00 C ATOM 83 O GLY A 8 -6.262 -4.409 5.945 1.00 0.00 O ATOM 0 H GLY A 8 -8.087 -2.781 2.440 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.626 -2.342 4.592 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.614 -3.705 5.080 1.00 0.00 H new ATOM 87 N THR A 9 -5.814 -4.583 3.753 1.00 0.00 N ATOM 88 CA THR A 9 -4.584 -5.339 3.931 1.00 0.00 C ATOM 89 C THR A 9 -3.611 -5.070 2.786 1.00 0.00 C ATOM 90 O THR A 9 -4.032 -4.843 1.651 1.00 0.00 O ATOM 91 CB THR A 9 -4.866 -6.853 4.012 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.041 -7.174 3.254 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.042 -7.307 5.454 1.00 0.00 C ATOM 0 H THR A 9 -6.049 -4.395 2.778 1.00 0.00 H new ATOM 0 HA THR A 9 -4.136 -5.012 4.870 1.00 0.00 H new ATOM 0 HB THR A 9 -4.007 -7.378 3.593 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.213 -8.137 3.309 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.239 -8.379 5.477 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.133 -7.094 6.016 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.880 -6.774 5.903 1.00 0.00 H new ATOM 101 N CYS A 10 -2.318 -5.103 3.089 1.00 0.00 N ATOM 102 CA CYS A 10 -1.288 -4.875 2.082 1.00 0.00 C ATOM 103 C CYS A 10 -0.456 -6.129 1.886 1.00 0.00 C ATOM 104 O CYS A 10 -0.390 -6.991 2.765 1.00 0.00 O ATOM 105 CB CYS A 10 -0.347 -3.736 2.476 1.00 0.00 C ATOM 106 SG CYS A 10 -1.144 -2.323 3.312 1.00 0.00 S ATOM 0 H CYS A 10 -1.958 -5.286 4.026 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.803 -4.607 1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.427 -4.136 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.152 -3.372 1.578 1.00 0.00 H new ATOM 111 N ASN A 11 0.192 -6.201 0.742 1.00 0.00 N ATOM 112 CA ASN A 11 1.059 -7.320 0.404 1.00 0.00 C ATOM 113 C ASN A 11 2.427 -7.114 1.043 1.00 0.00 C ATOM 114 O ASN A 11 3.060 -8.058 1.518 1.00 0.00 O ATOM 115 CB ASN A 11 1.200 -7.435 -1.117 1.00 0.00 C ATOM 116 CG ASN A 11 2.211 -8.486 -1.540 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.023 -9.680 -1.312 1.00 0.00 O ATOM 118 ND2 ASN A 11 3.294 -8.044 -2.161 1.00 0.00 N ATOM 0 H ASN A 11 0.135 -5.486 0.017 1.00 0.00 H new ATOM 0 HA ASN A 11 0.620 -8.243 0.784 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.229 -7.678 -1.549 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.497 -6.468 -1.523 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.010 -8.702 -2.469 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.412 -7.045 -2.331 1.00 0.00 H new ATOM 125 N THR A 12 2.870 -5.863 1.048 1.00 0.00 N ATOM 126 CA THR A 12 4.157 -5.500 1.623 1.00 0.00 C ATOM 127 C THR A 12 4.175 -5.758 3.131 1.00 0.00 C ATOM 128 O THR A 12 3.315 -5.272 3.869 1.00 0.00 O ATOM 129 CB THR A 12 4.488 -4.015 1.348 1.00 0.00 C ATOM 130 OG1 THR A 12 4.561 -3.784 -0.066 1.00 0.00 O ATOM 131 CG2 THR A 12 5.806 -3.610 1.992 1.00 0.00 C ATOM 0 H THR A 12 2.351 -5.077 0.656 1.00 0.00 H new ATOM 0 HA THR A 12 4.914 -6.124 1.148 1.00 0.00 H new ATOM 0 HB THR A 12 3.692 -3.411 1.784 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.655 -3.699 -0.431 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.008 -2.560 1.779 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.744 -3.756 3.070 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.612 -4.224 1.589 1.00 0.00 H new ATOM 139 N PRO A 13 5.158 -6.537 3.605 1.00 0.00 N ATOM 140 CA PRO A 13 5.294 -6.864 5.022 1.00 0.00 C ATOM 141 C PRO A 13 5.576 -5.630 5.868 1.00 0.00 C ATOM 142 O PRO A 13 6.439 -4.815 5.538 1.00 0.00 O ATOM 143 CB PRO A 13 6.487 -7.825 5.075 1.00 0.00 C ATOM 144 CG PRO A 13 6.698 -8.277 3.672 1.00 0.00 C ATOM 145 CD PRO A 13 6.208 -7.165 2.793 1.00 0.00 C ATOM 0 HA PRO A 13 4.376 -7.294 5.423 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.375 -7.327 5.464 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.281 -8.670 5.732 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.751 -8.485 3.485 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.151 -9.199 3.474 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.005 -6.462 2.551 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.816 -7.541 1.848 1.00 0.00 H new ATOM 153 N GLY A 14 4.840 -5.507 6.961 1.00 0.00 N ATOM 154 CA GLY A 14 5.007 -4.378 7.859 1.00 0.00 C ATOM 155 C GLY A 14 4.513 -3.073 7.262 1.00 0.00 C ATOM 156 O GLY A 14 5.004 -1.998 7.611 1.00 0.00 O ATOM 0 H GLY A 14 4.123 -6.174 7.246 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.469 -4.575 8.786 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.061 -4.278 8.117 1.00 0.00 H new ATOM 160 N ALA A 15 3.536 -3.163 6.372 1.00 0.00 N ATOM 161 CA ALA A 15 2.975 -1.979 5.745 1.00 0.00 C ATOM 162 C ALA A 15 1.744 -1.506 6.504 1.00 0.00 C ATOM 163 O ALA A 15 0.889 -2.305 6.888 1.00 0.00 O ATOM 164 CB ALA A 15 2.629 -2.251 4.289 1.00 0.00 C ATOM 0 H ALA A 15 3.117 -4.042 6.069 1.00 0.00 H new ATOM 0 HA ALA A 15 3.726 -1.190 5.776 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.210 -1.350 3.840 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.530 -2.541 3.749 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.898 -3.057 4.233 1.00 0.00 H new ATOM 170 N THR A 16 1.655 -0.205 6.702 1.00 0.00 N ATOM 171 CA THR A 16 0.534 0.397 7.390 1.00 0.00 C ATOM 172 C THR A 16 -0.559 0.738 6.384 1.00 0.00 C ATOM 173 O THR A 16 -0.275 1.055 5.228 1.00 0.00 O ATOM 174 CB THR A 16 0.963 1.673 8.128 1.00 0.00 C ATOM 175 OG1 THR A 16 2.325 1.540 8.563 1.00 0.00 O ATOM 176 CG2 THR A 16 0.068 1.931 9.332 1.00 0.00 C ATOM 0 H THR A 16 2.359 0.463 6.389 1.00 0.00 H new ATOM 0 HA THR A 16 0.157 -0.317 8.122 1.00 0.00 H new ATOM 0 HB THR A 16 0.872 2.516 7.443 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.600 2.355 9.033 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.392 2.840 9.838 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.964 2.049 9.000 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.134 1.089 10.021 1.00 0.00 H new ATOM 184 N CYS A 17 -1.798 0.660 6.820 1.00 0.00 N ATOM 185 CA CYS A 17 -2.922 0.948 5.948 1.00 0.00 C ATOM 186 C CYS A 17 -3.183 2.448 5.863 1.00 0.00 C ATOM 187 O CYS A 17 -3.187 3.153 6.873 1.00 0.00 O ATOM 188 CB CYS A 17 -4.179 0.224 6.432 1.00 0.00 C ATOM 189 SG CYS A 17 -5.597 0.363 5.294 1.00 0.00 S ATOM 0 H CYS A 17 -2.055 0.400 7.772 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.669 0.587 4.951 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.945 -0.831 6.578 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.465 0.625 7.404 1.00 0.00 H new ATOM 194 N SER A 18 -3.403 2.918 4.650 1.00 0.00 N ATOM 195 CA SER A 18 -3.679 4.317 4.384 1.00 0.00 C ATOM 196 C SER A 18 -4.702 4.394 3.269 1.00 0.00 C ATOM 197 O SER A 18 -4.428 4.940 2.206 1.00 0.00 O ATOM 198 CB SER A 18 -2.388 5.045 4.000 1.00 0.00 C ATOM 199 OG SER A 18 -1.416 4.917 5.027 1.00 0.00 O ATOM 0 H SER A 18 -3.395 2.334 3.814 1.00 0.00 H new ATOM 0 HA SER A 18 -4.076 4.803 5.275 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.997 4.635 3.069 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.599 6.099 3.821 1.00 0.00 H new ATOM 0 HG SER A 18 -0.940 5.767 5.135 1.00 0.00 H new ATOM 205 N TRP A 19 -5.859 3.776 3.531 1.00 0.00 N ATOM 206 CA TRP A 19 -6.961 3.678 2.574 1.00 0.00 C ATOM 207 C TRP A 19 -7.059 4.898 1.661 1.00 0.00 C ATOM 208 O TRP A 19 -7.069 6.040 2.120 1.00 0.00 O ATOM 209 CB TRP A 19 -8.295 3.475 3.298 1.00 0.00 C ATOM 210 CG TRP A 19 -9.247 2.614 2.521 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.355 1.259 2.587 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.196 3.043 1.536 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.311 0.815 1.708 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.845 1.891 1.053 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.562 4.289 1.017 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.834 1.945 0.078 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.547 4.343 0.049 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.174 3.177 -0.412 1.00 0.00 C ATOM 0 H TRP A 19 -6.056 3.325 4.425 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.746 2.811 1.949 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.111 3.020 4.271 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.756 4.445 3.482 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.772 0.624 3.238 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.580 -0.159 1.566 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.084 5.192 1.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.317 1.048 -0.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.839 5.299 -0.359 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.941 3.252 -1.169 1.00 0.00 H new ATOM 229 N PRO A 20 -7.115 4.653 0.345 1.00 0.00 N ATOM 230 CA PRO A 20 -7.104 3.304 -0.216 1.00 0.00 C ATOM 231 C PRO A 20 -5.712 2.796 -0.597 1.00 0.00 C ATOM 232 O PRO A 20 -5.581 1.926 -1.457 1.00 0.00 O ATOM 233 CB PRO A 20 -7.947 3.495 -1.463 1.00 0.00 C ATOM 234 CG PRO A 20 -7.609 4.874 -1.937 1.00 0.00 C ATOM 235 CD PRO A 20 -7.214 5.671 -0.712 1.00 0.00 C ATOM 0 HA PRO A 20 -7.463 2.561 0.496 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.712 2.747 -2.220 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.010 3.401 -1.242 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.793 4.846 -2.660 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.463 5.331 -2.437 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.267 6.190 -0.859 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.958 6.430 -0.470 1.00 0.00 H new ATOM 243 N VAL A 21 -4.674 3.313 0.042 1.00 0.00 N ATOM 244 CA VAL A 21 -3.315 2.871 -0.269 1.00 0.00 C ATOM 245 C VAL A 21 -2.586 2.356 0.962 1.00 0.00 C ATOM 246 O VAL A 21 -3.168 2.236 2.035 1.00 0.00 O ATOM 247 CB VAL A 21 -2.463 3.981 -0.925 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.938 4.257 -2.342 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.484 5.258 -0.097 1.00 0.00 C ATOM 0 H VAL A 21 -4.739 4.027 0.768 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.436 2.056 -0.983 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.433 3.626 -0.967 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.325 5.042 -2.785 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.852 3.349 -2.938 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.979 4.579 -2.320 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.875 6.019 -0.586 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.509 5.616 -0.007 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.082 5.055 0.896 1.00 0.00 H new ATOM 259 N CYS A 22 -1.315 2.032 0.793 1.00 0.00 N ATOM 260 CA CYS A 22 -0.509 1.517 1.888 1.00 0.00 C ATOM 261 C CYS A 22 0.765 2.330 2.069 1.00 0.00 C ATOM 262 O CYS A 22 1.334 2.839 1.102 1.00 0.00 O ATOM 263 CB CYS A 22 -0.165 0.053 1.640 1.00 0.00 C ATOM 264 SG CYS A 22 -1.601 -1.065 1.784 1.00 0.00 S ATOM 0 H CYS A 22 -0.818 2.117 -0.094 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.093 1.600 2.804 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.265 -0.047 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.601 -0.258 2.351 1.00 0.00 H new ATOM 269 N THR A 23 1.205 2.446 3.311 1.00 0.00 N ATOM 270 CA THR A 23 2.412 3.184 3.635 1.00 0.00 C ATOM 271 C THR A 23 3.348 2.319 4.467 1.00 0.00 C ATOM 272 O THR A 23 2.955 1.274 4.969 1.00 0.00 O ATOM 273 CB THR A 23 2.099 4.484 4.405 1.00 0.00 C ATOM 274 OG1 THR A 23 1.183 4.212 5.474 1.00 0.00 O ATOM 275 CG2 THR A 23 1.508 5.541 3.484 1.00 0.00 C ATOM 0 H THR A 23 0.738 2.033 4.118 1.00 0.00 H new ATOM 0 HA THR A 23 2.892 3.452 2.694 1.00 0.00 H new ATOM 0 HB THR A 23 3.035 4.867 4.812 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.265 4.351 5.161 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.298 6.445 4.055 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.219 5.770 2.690 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.583 5.166 3.046 1.00 0.00 H new ATOM 283 N ARG A 24 4.585 2.748 4.599 1.00 0.00 N ATOM 284 CA ARG A 24 5.575 2.017 5.364 1.00 0.00 C ATOM 285 C ARG A 24 6.595 2.989 5.933 1.00 0.00 C ATOM 286 O ARG A 24 7.264 3.698 5.184 1.00 0.00 O ATOM 287 CB ARG A 24 6.255 0.974 4.473 1.00 0.00 C ATOM 288 CG ARG A 24 7.413 0.245 5.136 1.00 0.00 C ATOM 289 CD ARG A 24 8.109 -0.688 4.155 1.00 0.00 C ATOM 290 NE ARG A 24 8.430 -0.024 2.885 1.00 0.00 N ATOM 291 CZ ARG A 24 9.291 0.993 2.752 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.991 1.428 3.798 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.463 1.564 1.563 1.00 0.00 N ATOM 0 H ARG A 24 4.933 3.611 4.181 1.00 0.00 H new ATOM 0 HA ARG A 24 5.090 1.497 6.190 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.512 0.241 4.159 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.619 1.466 3.571 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.129 0.970 5.523 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.046 -0.327 5.988 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.026 -1.067 4.606 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.470 -1.549 3.961 1.00 0.00 H new ATOM 0 HE ARG A 24 7.963 -0.362 2.043 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.874 0.986 4.710 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.645 2.203 3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.940 1.227 0.755 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.118 2.339 1.459 1.00 0.00 H new ATOM 307 N ASN A 25 6.686 3.027 7.258 1.00 0.00 N ATOM 308 CA ASN A 25 7.607 3.922 7.961 1.00 0.00 C ATOM 309 C ASN A 25 7.339 5.378 7.568 1.00 0.00 C ATOM 310 O ASN A 25 8.257 6.165 7.358 1.00 0.00 O ATOM 311 CB ASN A 25 9.068 3.540 7.673 1.00 0.00 C ATOM 312 CG ASN A 25 10.017 3.950 8.791 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.111 5.116 9.153 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.731 2.982 9.345 1.00 0.00 N ATOM 0 H ASN A 25 6.126 2.441 7.877 1.00 0.00 H new ATOM 0 HA ASN A 25 7.437 3.817 9.033 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.134 2.462 7.524 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.385 4.011 6.743 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.384 3.197 10.098 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.628 2.021 9.019 1.00 0.00 H new ATOM 321 N GLY A 26 6.057 5.718 7.468 1.00 0.00 N ATOM 322 CA GLY A 26 5.659 7.069 7.107 1.00 0.00 C ATOM 323 C GLY A 26 5.900 7.403 5.644 1.00 0.00 C ATOM 324 O GLY A 26 5.803 8.563 5.247 1.00 0.00 O ATOM 0 H GLY A 26 5.281 5.077 7.632 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.600 7.199 7.331 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.206 7.778 7.728 1.00 0.00 H new ATOM 328 N LEU A 27 6.197 6.394 4.839 1.00 0.00 N ATOM 329 CA LEU A 27 6.436 6.603 3.417 1.00 0.00 C ATOM 330 C LEU A 27 5.454 5.771 2.609 1.00 0.00 C ATOM 331 O LEU A 27 5.331 4.571 2.831 1.00 0.00 O ATOM 332 CB LEU A 27 7.874 6.219 3.051 1.00 0.00 C ATOM 333 CG LEU A 27 8.968 7.028 3.753 1.00 0.00 C ATOM 334 CD1 LEU A 27 10.341 6.476 3.405 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.873 8.498 3.371 1.00 0.00 C ATOM 0 H LEU A 27 6.278 5.424 5.144 1.00 0.00 H new ATOM 0 HA LEU A 27 6.293 7.659 3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.021 5.164 3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.999 6.329 1.974 1.00 0.00 H new ATOM 0 HG LEU A 27 8.823 6.943 4.830 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.108 7.062 3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.407 5.436 3.726 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.494 6.533 2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.658 9.058 3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.993 8.602 2.293 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.899 8.889 3.667 1.00 0.00 H new ATOM 347 N PRO A 28 4.732 6.388 1.668 1.00 0.00 N ATOM 348 CA PRO A 28 3.755 5.678 0.846 1.00 0.00 C ATOM 349 C PRO A 28 4.396 4.606 -0.020 1.00 0.00 C ATOM 350 O PRO A 28 5.491 4.787 -0.557 1.00 0.00 O ATOM 351 CB PRO A 28 3.129 6.758 -0.033 1.00 0.00 C ATOM 352 CG PRO A 28 3.523 8.061 0.582 1.00 0.00 C ATOM 353 CD PRO A 28 4.804 7.816 1.332 1.00 0.00 C ATOM 0 HA PRO A 28 3.028 5.157 1.469 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.490 6.685 -1.059 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.045 6.654 -0.068 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.663 8.824 -0.184 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.745 8.423 1.254 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.678 8.042 0.720 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.872 8.436 2.226 1.00 0.00 H new ATOM 361 N VAL A 29 3.701 3.496 -0.156 1.00 0.00 N ATOM 362 CA VAL A 29 4.180 2.391 -0.962 1.00 0.00 C ATOM 363 C VAL A 29 3.487 2.415 -2.319 1.00 0.00 C ATOM 364 O VAL A 29 2.266 2.291 -2.405 1.00 0.00 O ATOM 365 CB VAL A 29 3.953 1.029 -0.261 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.575 -0.100 -1.072 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.535 1.050 1.145 1.00 0.00 C ATOM 0 H VAL A 29 2.795 3.334 0.285 1.00 0.00 H new ATOM 0 HA VAL A 29 5.255 2.508 -1.099 1.00 0.00 H new ATOM 0 HB VAL A 29 2.879 0.855 -0.191 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.405 -1.049 -0.564 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.119 -0.131 -2.061 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.647 0.072 -1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.367 0.085 1.623 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.606 1.247 1.093 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.050 1.833 1.728 1.00 0.00 H new TER 377 VAL A 29