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 18 THR OG1 : rot 155:sc= 1.18 USER MOD Set 1.2: A 23 THR OG1 : rot 25:sc= 1.24 USER MOD Single : A 1 CYS N :NH3+ 157:sc= 0.066 (180deg=0.00842) USER MOD Single : A 4 THR OG1 : rot 40:sc= 0.32 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0623 USER MOD Single : A 11 ASN : amide:sc= 0.817 K(o=0.82,f=0) USER MOD Single : A 12 THR OG1 : rot 81:sc= 1.26 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.106 2.131 4.783 1.00 0.00 N ATOM 2 CA CYS A 1 2.131 3.152 4.415 1.00 0.00 C ATOM 3 C CYS A 1 0.814 2.915 5.145 1.00 0.00 C ATOM 4 O CYS A 1 0.178 3.853 5.621 1.00 0.00 O ATOM 5 CB CYS A 1 1.920 3.173 2.900 1.00 0.00 C ATOM 6 SG CYS A 1 3.412 3.650 1.963 1.00 0.00 S ATOM 0 H3 CYS A 1 3.825 2.052 4.036 1.00 0.00 H new ATOM 0 HA CYS A 1 2.517 4.126 4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.596 2.185 2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.114 3.868 2.663 1.00 0.00 H new ATOM 11 N GLY A 2 0.420 1.648 5.246 1.00 0.00 N ATOM 12 CA GLY A 2 -0.807 1.292 5.941 1.00 0.00 C ATOM 13 C GLY A 2 -2.069 1.578 5.145 1.00 0.00 C ATOM 14 O GLY A 2 -3.065 0.870 5.291 1.00 0.00 O ATOM 0 H GLY A 2 0.932 0.857 4.856 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.778 0.231 6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.851 1.839 6.883 1.00 0.00 H new ATOM 18 N GLU A 3 -2.033 2.624 4.328 1.00 0.00 N ATOM 19 CA GLU A 3 -3.182 3.023 3.524 1.00 0.00 C ATOM 20 C GLU A 3 -3.712 1.868 2.675 1.00 0.00 C ATOM 21 O GLU A 3 -2.945 1.077 2.109 1.00 0.00 O ATOM 22 CB GLU A 3 -2.829 4.212 2.630 1.00 0.00 C ATOM 23 CG GLU A 3 -1.751 3.911 1.603 1.00 0.00 C ATOM 24 CD GLU A 3 -1.552 5.049 0.629 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.545 5.493 0.019 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.402 5.495 0.459 1.00 0.00 O ATOM 0 H GLU A 3 -1.212 3.216 4.204 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.971 3.319 4.215 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.729 4.544 2.112 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.499 5.040 3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.811 3.706 2.116 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.018 3.008 1.054 1.00 0.00 H new ATOM 33 N THR A 4 -5.028 1.777 2.605 1.00 0.00 N ATOM 34 CA THR A 4 -5.688 0.734 1.849 1.00 0.00 C ATOM 35 C THR A 4 -5.919 1.174 0.406 1.00 0.00 C ATOM 36 O THR A 4 -6.599 2.171 0.153 1.00 0.00 O ATOM 37 CB THR A 4 -7.041 0.382 2.497 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.813 1.577 2.678 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.841 -0.303 3.841 1.00 0.00 C ATOM 0 H THR A 4 -5.666 2.423 3.070 1.00 0.00 H new ATOM 0 HA THR A 4 -5.043 -0.144 1.852 1.00 0.00 H new ATOM 0 HB THR A 4 -7.570 -0.304 1.836 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.700 2.161 1.899 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.812 -0.540 4.276 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.272 -1.222 3.700 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.296 0.362 4.511 1.00 0.00 H new ATOM 47 N CYS A 5 -5.367 0.428 -0.541 1.00 0.00 N ATOM 48 CA CYS A 5 -5.532 0.755 -1.949 1.00 0.00 C ATOM 49 C CYS A 5 -6.782 0.090 -2.514 1.00 0.00 C ATOM 50 O CYS A 5 -6.712 -0.721 -3.435 1.00 0.00 O ATOM 51 CB CYS A 5 -4.290 0.360 -2.755 1.00 0.00 C ATOM 52 SG CYS A 5 -3.818 -1.396 -2.646 1.00 0.00 S ATOM 0 H CYS A 5 -4.804 -0.403 -0.361 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.654 1.835 -2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.462 0.609 -3.802 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.450 0.967 -2.417 1.00 0.00 H new ATOM 57 N PHE A 6 -7.929 0.447 -1.943 1.00 0.00 N ATOM 58 CA PHE A 6 -9.216 -0.098 -2.364 1.00 0.00 C ATOM 59 C PHE A 6 -9.418 0.075 -3.870 1.00 0.00 C ATOM 60 O PHE A 6 -9.850 -0.849 -4.558 1.00 0.00 O ATOM 61 CB PHE A 6 -10.348 0.594 -1.598 1.00 0.00 C ATOM 62 CG PHE A 6 -11.719 0.058 -1.910 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.996 -1.294 -1.782 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.730 0.908 -2.328 1.00 0.00 C ATOM 65 CE1 PHE A 6 -13.256 -1.786 -2.065 1.00 0.00 C ATOM 66 CE2 PHE A 6 -13.991 0.421 -2.613 1.00 0.00 C ATOM 67 CZ PHE A 6 -14.254 -0.928 -2.481 1.00 0.00 C ATOM 0 H PHE A 6 -7.993 1.119 -1.179 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.228 -1.165 -2.141 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.164 0.491 -0.529 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.326 1.660 -1.824 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.219 -1.970 -1.458 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.530 1.964 -2.432 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.460 -2.841 -1.961 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.770 1.095 -2.939 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.239 -1.311 -2.703 1.00 0.00 H new ATOM 77 N GLY A 7 -9.092 1.259 -4.376 1.00 0.00 N ATOM 78 CA GLY A 7 -9.241 1.526 -5.795 1.00 0.00 C ATOM 79 C GLY A 7 -7.975 1.240 -6.582 1.00 0.00 C ATOM 80 O GLY A 7 -7.788 1.771 -7.673 1.00 0.00 O ATOM 0 H GLY A 7 -8.727 2.039 -3.829 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.055 0.919 -6.191 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.524 2.569 -5.936 1.00 0.00 H new ATOM 84 N GLY A 8 -7.111 0.391 -6.032 1.00 0.00 N ATOM 85 CA GLY A 8 -5.872 0.037 -6.702 1.00 0.00 C ATOM 86 C GLY A 8 -4.949 1.225 -6.907 1.00 0.00 C ATOM 87 O GLY A 8 -4.325 1.363 -7.956 1.00 0.00 O ATOM 0 H GLY A 8 -7.249 -0.061 -5.128 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.353 -0.723 -6.117 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.103 -0.408 -7.670 1.00 0.00 H new ATOM 91 N THR A 9 -4.860 2.085 -5.904 1.00 0.00 N ATOM 92 CA THR A 9 -4.007 3.263 -5.979 1.00 0.00 C ATOM 93 C THR A 9 -3.469 3.605 -4.594 1.00 0.00 C ATOM 94 O THR A 9 -4.132 3.351 -3.588 1.00 0.00 O ATOM 95 CB THR A 9 -4.769 4.485 -6.534 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.656 4.083 -7.585 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.803 5.533 -7.069 1.00 0.00 C ATOM 0 H THR A 9 -5.369 1.989 -5.026 1.00 0.00 H new ATOM 0 HA THR A 9 -3.186 3.029 -6.657 1.00 0.00 H new ATOM 0 HB THR A 9 -5.344 4.918 -5.715 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.134 4.867 -7.927 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.366 6.383 -7.454 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.146 5.866 -6.266 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.205 5.101 -7.871 1.00 0.00 H new ATOM 105 N CYS A 10 -2.277 4.176 -4.553 1.00 0.00 N ATOM 106 CA CYS A 10 -1.649 4.557 -3.295 1.00 0.00 C ATOM 107 C CYS A 10 -1.284 6.033 -3.326 1.00 0.00 C ATOM 108 O CYS A 10 -0.894 6.563 -4.367 1.00 0.00 O ATOM 109 CB CYS A 10 -0.399 3.710 -3.037 1.00 0.00 C ATOM 110 SG CYS A 10 -0.691 1.910 -3.133 1.00 0.00 S ATOM 0 H CYS A 10 -1.720 4.388 -5.381 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.357 4.380 -2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.368 3.983 -3.761 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.006 3.952 -2.050 1.00 0.00 H new ATOM 115 N ASN A 11 -1.426 6.686 -2.187 1.00 0.00 N ATOM 116 CA ASN A 11 -1.128 8.105 -2.060 1.00 0.00 C ATOM 117 C ASN A 11 0.336 8.306 -1.705 1.00 0.00 C ATOM 118 O ASN A 11 0.909 9.372 -1.942 1.00 0.00 O ATOM 119 CB ASN A 11 -2.012 8.729 -0.979 1.00 0.00 C ATOM 120 CG ASN A 11 -3.489 8.645 -1.311 1.00 0.00 C ATOM 121 OD1 ASN A 11 -4.013 9.444 -2.086 1.00 0.00 O ATOM 122 ND2 ASN A 11 -4.164 7.651 -0.752 1.00 0.00 N ATOM 0 H ASN A 11 -1.751 6.250 -1.324 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.330 8.591 -3.014 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.828 8.226 -0.030 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.733 9.774 -0.845 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.155 7.527 -0.959 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.693 7.010 -0.114 1.00 0.00 H new ATOM 129 N THR A 12 0.934 7.281 -1.121 1.00 0.00 N ATOM 130 CA THR A 12 2.322 7.343 -0.713 1.00 0.00 C ATOM 131 C THR A 12 3.218 6.610 -1.709 1.00 0.00 C ATOM 132 O THR A 12 3.070 5.405 -1.932 1.00 0.00 O ATOM 133 CB THR A 12 2.501 6.713 0.679 1.00 0.00 C ATOM 134 OG1 THR A 12 1.432 7.126 1.540 1.00 0.00 O ATOM 135 CG2 THR A 12 3.834 7.111 1.286 1.00 0.00 C ATOM 0 H THR A 12 0.475 6.393 -0.919 1.00 0.00 H new ATOM 0 HA THR A 12 2.610 8.394 -0.680 1.00 0.00 H new ATOM 0 HB THR A 12 2.483 5.629 0.571 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.639 6.577 1.364 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.937 6.653 2.270 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.644 6.770 0.641 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.880 8.196 1.384 1.00 0.00 H new ATOM 143 N PRO A 13 4.165 7.338 -2.323 1.00 0.00 N ATOM 144 CA PRO A 13 5.096 6.771 -3.298 1.00 0.00 C ATOM 145 C PRO A 13 6.033 5.752 -2.664 1.00 0.00 C ATOM 146 O PRO A 13 6.492 5.929 -1.536 1.00 0.00 O ATOM 147 CB PRO A 13 5.888 7.985 -3.807 1.00 0.00 C ATOM 148 CG PRO A 13 5.104 9.178 -3.375 1.00 0.00 C ATOM 149 CD PRO A 13 4.401 8.773 -2.114 1.00 0.00 C ATOM 0 HA PRO A 13 4.575 6.235 -4.091 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.894 8.002 -3.387 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.996 7.957 -4.891 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.758 10.033 -3.201 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.389 9.475 -4.143 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.013 8.958 -1.232 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.469 9.321 -1.976 1.00 0.00 H new ATOM 157 N GLY A 14 6.305 4.681 -3.390 1.00 0.00 N ATOM 158 CA GLY A 14 7.170 3.647 -2.882 1.00 0.00 C ATOM 159 C GLY A 14 6.388 2.421 -2.478 1.00 0.00 C ATOM 160 O GLY A 14 6.888 1.301 -2.555 1.00 0.00 O ATOM 0 H GLY A 14 5.939 4.511 -4.327 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.903 3.378 -3.643 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.725 4.025 -2.024 1.00 0.00 H new ATOM 164 N CYS A 15 5.150 2.629 -2.056 1.00 0.00 N ATOM 165 CA CYS A 15 4.299 1.524 -1.656 1.00 0.00 C ATOM 166 C CYS A 15 3.527 0.982 -2.847 1.00 0.00 C ATOM 167 O CYS A 15 2.878 1.728 -3.579 1.00 0.00 O ATOM 168 CB CYS A 15 3.331 1.942 -0.549 1.00 0.00 C ATOM 169 SG CYS A 15 4.057 1.921 1.125 1.00 0.00 S ATOM 0 H CYS A 15 4.716 3.549 -1.983 1.00 0.00 H new ATOM 0 HA CYS A 15 4.944 0.736 -1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.965 2.946 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.467 1.277 -0.567 1.00 0.00 H new ATOM 174 N SER A 16 3.597 -0.323 -3.023 1.00 0.00 N ATOM 175 CA SER A 16 2.907 -0.992 -4.103 1.00 0.00 C ATOM 176 C SER A 16 1.566 -1.492 -3.599 1.00 0.00 C ATOM 177 O SER A 16 1.470 -1.991 -2.475 1.00 0.00 O ATOM 178 CB SER A 16 3.751 -2.155 -4.625 1.00 0.00 C ATOM 179 OG SER A 16 5.052 -1.714 -4.977 1.00 0.00 O ATOM 0 H SER A 16 4.134 -0.947 -2.421 1.00 0.00 H new ATOM 0 HA SER A 16 2.745 -0.294 -4.924 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.819 -2.932 -3.863 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.266 -2.601 -5.493 1.00 0.00 H new ATOM 0 HG SER A 16 5.577 -2.473 -5.307 1.00 0.00 H new ATOM 185 N CYS A 17 0.531 -1.345 -4.406 1.00 0.00 N ATOM 186 CA CYS A 17 -0.788 -1.780 -3.999 1.00 0.00 C ATOM 187 C CYS A 17 -0.844 -3.289 -3.858 1.00 0.00 C ATOM 188 O CYS A 17 -0.701 -4.033 -4.828 1.00 0.00 O ATOM 189 CB CYS A 17 -1.859 -1.315 -4.980 1.00 0.00 C ATOM 190 SG CYS A 17 -3.537 -1.920 -4.590 1.00 0.00 S ATOM 0 H CYS A 17 0.579 -0.932 -5.337 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.989 -1.326 -3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.872 -0.225 -4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.588 -1.647 -5.982 1.00 0.00 H new ATOM 195 N THR A 18 -1.081 -3.717 -2.642 1.00 0.00 N ATOM 196 CA THR A 18 -1.204 -5.117 -2.314 1.00 0.00 C ATOM 197 C THR A 18 -2.585 -5.303 -1.724 1.00 0.00 C ATOM 198 O THR A 18 -2.730 -5.496 -0.518 1.00 0.00 O ATOM 199 CB THR A 18 -0.128 -5.551 -1.303 1.00 0.00 C ATOM 200 OG1 THR A 18 1.116 -4.920 -1.632 1.00 0.00 O ATOM 201 CG2 THR A 18 0.050 -7.063 -1.308 1.00 0.00 C ATOM 0 H THR A 18 -1.195 -3.095 -1.842 1.00 0.00 H new ATOM 0 HA THR A 18 -1.065 -5.731 -3.204 1.00 0.00 H new ATOM 0 HB THR A 18 -0.448 -5.248 -0.306 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.672 -4.855 -0.828 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.816 -7.342 -0.584 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.892 -7.541 -1.041 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.354 -7.390 -2.302 1.00 0.00 H new ATOM 209 N TRP A 19 -3.587 -5.146 -2.596 1.00 0.00 N ATOM 210 CA TRP A 19 -5.003 -5.207 -2.232 1.00 0.00 C ATOM 211 C TRP A 19 -5.259 -6.091 -1.012 1.00 0.00 C ATOM 212 O TRP A 19 -4.861 -7.257 -0.977 1.00 0.00 O ATOM 213 CB TRP A 19 -5.835 -5.702 -3.417 1.00 0.00 C ATOM 214 CG TRP A 19 -7.152 -4.993 -3.546 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.440 -3.945 -4.373 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.348 -5.260 -2.807 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.747 -3.557 -4.204 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.325 -4.348 -3.248 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.690 -6.186 -1.819 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.619 -4.337 -2.733 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -9.972 -6.172 -1.306 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.923 -5.254 -1.764 1.00 0.00 C ATOM 0 H TRP A 19 -3.432 -4.970 -3.589 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.305 -4.194 -1.967 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.265 -5.567 -4.336 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.014 -6.772 -3.307 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.742 -3.488 -5.059 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.211 -2.802 -4.709 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -7.964 -6.901 -1.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.356 -3.630 -3.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.245 -6.881 -0.539 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.918 -5.269 -1.344 1.00 0.00 H new ATOM 233 N PRO A 20 -5.916 -5.531 0.013 1.00 0.00 N ATOM 234 CA PRO A 20 -6.404 -4.156 0.005 1.00 0.00 C ATOM 235 C PRO A 20 -5.503 -3.142 0.724 1.00 0.00 C ATOM 236 O PRO A 20 -6.009 -2.165 1.263 1.00 0.00 O ATOM 237 CB PRO A 20 -7.709 -4.314 0.779 1.00 0.00 C ATOM 238 CG PRO A 20 -7.424 -5.377 1.798 1.00 0.00 C ATOM 239 CD PRO A 20 -6.267 -6.201 1.271 1.00 0.00 C ATOM 0 HA PRO A 20 -6.472 -3.758 -1.008 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.002 -3.378 1.255 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.527 -4.607 0.120 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.172 -4.931 2.760 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.302 -6.003 1.957 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.430 -6.210 1.969 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.555 -7.239 1.106 1.00 0.00 H new ATOM 247 N ILE A 21 -4.184 -3.349 0.745 1.00 0.00 N ATOM 248 CA ILE A 21 -3.294 -2.410 1.432 1.00 0.00 C ATOM 249 C ILE A 21 -1.982 -2.197 0.671 1.00 0.00 C ATOM 250 O ILE A 21 -1.416 -3.122 0.100 1.00 0.00 O ATOM 251 CB ILE A 21 -2.963 -2.853 2.890 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.106 -4.133 2.925 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.239 -3.046 3.702 1.00 0.00 C ATOM 254 CD1 ILE A 21 -2.869 -5.415 2.650 1.00 0.00 C ATOM 0 H ILE A 21 -3.716 -4.141 0.304 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.845 -1.470 1.469 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.377 -2.053 3.341 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.306 -4.038 2.191 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.633 -4.211 3.904 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.982 -3.355 4.715 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.793 -2.108 3.738 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.855 -3.813 3.234 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.185 -6.262 2.695 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.652 -5.540 3.398 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.319 -5.365 1.659 1.00 0.00 H new ATOM 266 N CYS A 22 -1.506 -0.966 0.674 1.00 0.00 N ATOM 267 CA CYS A 22 -0.255 -0.622 -0.001 1.00 0.00 C ATOM 268 C CYS A 22 0.941 -0.985 0.870 1.00 0.00 C ATOM 269 O CYS A 22 0.970 -0.688 2.068 1.00 0.00 O ATOM 270 CB CYS A 22 -0.202 0.867 -0.330 1.00 0.00 C ATOM 271 SG CYS A 22 -1.577 1.459 -1.362 1.00 0.00 S ATOM 0 H CYS A 22 -1.964 -0.181 1.136 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.215 -1.192 -0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.194 1.432 0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.737 1.080 -0.840 1.00 0.00 H new ATOM 276 N THR A 23 1.926 -1.622 0.263 1.00 0.00 N ATOM 277 CA THR A 23 3.130 -2.028 0.967 1.00 0.00 C ATOM 278 C THR A 23 4.374 -1.676 0.157 1.00 0.00 C ATOM 279 O THR A 23 4.452 -1.974 -1.034 1.00 0.00 O ATOM 280 CB THR A 23 3.139 -3.550 1.238 1.00 0.00 C ATOM 281 OG1 THR A 23 3.132 -4.273 0.002 1.00 0.00 O ATOM 282 CG2 THR A 23 1.948 -3.975 2.085 1.00 0.00 C ATOM 0 H THR A 23 1.915 -1.872 -0.726 1.00 0.00 H new ATOM 0 HA THR A 23 3.139 -1.492 1.916 1.00 0.00 H new ATOM 0 HB THR A 23 4.050 -3.780 1.791 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.516 -3.714 -0.706 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.988 -5.051 2.255 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.978 -3.455 3.043 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.024 -3.724 1.565 1.00 0.00 H new ATOM 290 N ARG A 24 5.360 -1.066 0.798 1.00 0.00 N ATOM 291 CA ARG A 24 6.587 -0.730 0.116 1.00 0.00 C ATOM 292 C ARG A 24 7.561 -1.880 0.299 1.00 0.00 C ATOM 293 O ARG A 24 7.876 -2.256 1.427 1.00 0.00 O ATOM 294 CB ARG A 24 7.176 0.583 0.631 1.00 0.00 C ATOM 295 CG ARG A 24 7.616 0.562 2.088 1.00 0.00 C ATOM 296 CD ARG A 24 8.557 1.721 2.403 1.00 0.00 C ATOM 297 NE ARG A 24 9.553 1.938 1.342 1.00 0.00 N ATOM 298 CZ ARG A 24 10.402 1.003 0.889 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.480 -0.188 1.470 1.00 0.00 N ATOM 300 NH2 ARG A 24 11.194 1.264 -0.141 1.00 0.00 N ATOM 0 H ARG A 24 5.329 -0.798 1.782 1.00 0.00 H new ATOM 0 HA ARG A 24 6.385 -0.580 -0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.033 0.847 0.012 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.435 1.372 0.502 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.740 0.616 2.735 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.115 -0.383 2.305 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.974 2.631 2.542 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.070 1.524 3.344 1.00 0.00 H new ATOM 0 HE ARG A 24 9.602 2.866 0.921 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.889 -0.403 2.273 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.131 -0.888 1.113 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.159 2.178 -0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.838 0.551 -0.483 1.00 0.00 H new ATOM 314 N ASP A 25 7.988 -2.464 -0.810 1.00 0.00 N ATOM 315 CA ASP A 25 8.888 -3.623 -0.788 1.00 0.00 C ATOM 316 C ASP A 25 8.263 -4.752 0.034 1.00 0.00 C ATOM 317 O ASP A 25 8.963 -5.540 0.668 1.00 0.00 O ATOM 318 CB ASP A 25 10.273 -3.269 -0.222 1.00 0.00 C ATOM 319 CG ASP A 25 11.059 -2.324 -1.111 1.00 0.00 C ATOM 320 OD1 ASP A 25 11.091 -2.546 -2.336 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.661 -1.365 -0.575 1.00 0.00 O ATOM 0 H ASP A 25 7.727 -2.156 -1.747 1.00 0.00 H new ATOM 0 HA ASP A 25 9.028 -3.949 -1.818 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.151 -2.815 0.761 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.846 -4.186 -0.081 1.00 0.00 H new ATOM 326 N GLY A 26 6.931 -4.813 0.021 1.00 0.00 N ATOM 327 CA GLY A 26 6.217 -5.834 0.768 1.00 0.00 C ATOM 328 C GLY A 26 6.004 -5.460 2.227 1.00 0.00 C ATOM 329 O GLY A 26 5.410 -6.221 2.988 1.00 0.00 O ATOM 0 H GLY A 26 6.333 -4.169 -0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.249 -6.011 0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.772 -6.770 0.716 1.00 0.00 H new ATOM 333 N LEU A 27 6.489 -4.290 2.622 1.00 0.00 N ATOM 334 CA LEU A 27 6.348 -3.832 3.997 1.00 0.00 C ATOM 335 C LEU A 27 5.188 -2.848 4.134 1.00 0.00 C ATOM 336 O LEU A 27 5.158 -1.805 3.470 1.00 0.00 O ATOM 337 CB LEU A 27 7.646 -3.175 4.474 1.00 0.00 C ATOM 338 CG LEU A 27 8.885 -4.074 4.437 1.00 0.00 C ATOM 339 CD1 LEU A 27 10.123 -3.288 4.837 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.699 -5.278 5.348 1.00 0.00 C ATOM 0 H LEU A 27 6.983 -3.641 2.009 1.00 0.00 H new ATOM 0 HA LEU A 27 6.136 -4.701 4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.837 -2.296 3.859 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.502 -2.824 5.496 1.00 0.00 H new ATOM 0 HG LEU A 27 9.020 -4.434 3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.995 -3.942 4.806 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.266 -2.458 4.145 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.997 -2.900 5.848 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.590 -5.905 5.308 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.539 -4.939 6.371 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.835 -5.854 5.018 1.00 0.00 H new ATOM 352 N PRO A 28 4.218 -3.163 5.003 1.00 0.00 N ATOM 353 CA PRO A 28 3.046 -2.319 5.251 1.00 0.00 C ATOM 354 C PRO A 28 3.390 -1.087 6.086 1.00 0.00 C ATOM 355 O PRO A 28 2.918 -0.933 7.210 1.00 0.00 O ATOM 356 CB PRO A 28 2.079 -3.239 6.019 1.00 0.00 C ATOM 357 CG PRO A 28 2.708 -4.595 6.009 1.00 0.00 C ATOM 358 CD PRO A 28 4.180 -4.374 5.828 1.00 0.00 C ATOM 0 HA PRO A 28 2.626 -1.931 4.323 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.931 -2.885 7.039 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.099 -3.260 5.543 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.506 -5.124 6.940 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.304 -5.205 5.201 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.690 -4.232 6.781 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.660 -5.218 5.333 1.00 0.00 H new ATOM 366 N VAL A 29 4.229 -0.224 5.532 1.00 0.00 N ATOM 367 CA VAL A 29 4.652 0.982 6.226 1.00 0.00 C ATOM 368 C VAL A 29 3.666 2.113 5.977 1.00 0.00 C ATOM 369 O VAL A 29 3.411 2.938 6.852 1.00 0.00 O ATOM 370 CB VAL A 29 6.067 1.419 5.782 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.533 2.641 6.561 1.00 0.00 C ATOM 372 CG2 VAL A 29 7.055 0.274 5.944 1.00 0.00 C ATOM 0 H VAL A 29 4.631 -0.338 4.601 1.00 0.00 H new ATOM 0 HA VAL A 29 4.679 0.756 7.292 1.00 0.00 H new ATOM 0 HB VAL A 29 6.020 1.690 4.727 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.531 2.926 6.228 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.843 3.467 6.389 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.559 2.406 7.625 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.045 0.600 5.627 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.091 -0.030 6.990 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.737 -0.570 5.332 1.00 0.00 H new TER 382 VAL A 29