USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 Single : A 1 CYS N :NH3+ 156:sc= 0.468 (180deg=0.176) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -160:sc= -0.503 USER MOD Single : A 11 ASN : amide:sc= 1.67 K(o=1.7,f=-5.9!) USER MOD Single : A 12 THR OG1 : rot -79:sc= -2.44! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0146 USER MOD Single : A 21 LYS NZ :NH3+ -163:sc= -0.153 (180deg=-0.573) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.554 1.715 -3.149 1.00 0.00 N ATOM 2 CA CYS A 1 4.305 0.292 -3.332 1.00 0.00 C ATOM 3 C CYS A 1 3.532 0.044 -4.619 1.00 0.00 C ATOM 4 O CYS A 1 3.823 -0.894 -5.353 1.00 0.00 O ATOM 5 CB CYS A 1 3.533 -0.267 -2.139 1.00 0.00 C ATOM 6 SG CYS A 1 4.244 0.194 -0.528 1.00 0.00 S ATOM 0 H3 CYS A 1 4.698 1.915 -2.139 1.00 0.00 H new ATOM 0 HA CYS A 1 5.265 -0.219 -3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.503 0.086 -2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.501 -1.354 -2.215 1.00 0.00 H new ATOM 11 N GLY A 2 2.544 0.892 -4.883 1.00 0.00 N ATOM 12 CA GLY A 2 1.738 0.750 -6.086 1.00 0.00 C ATOM 13 C GLY A 2 0.651 -0.302 -5.942 1.00 0.00 C ATOM 14 O GLY A 2 -0.463 -0.122 -6.442 1.00 0.00 O ATOM 0 H GLY A 2 2.285 1.677 -4.286 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.280 1.709 -6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.385 0.486 -6.923 1.00 0.00 H new ATOM 18 N GLU A 3 0.988 -1.395 -5.264 1.00 0.00 N ATOM 19 CA GLU A 3 0.075 -2.508 -5.037 1.00 0.00 C ATOM 20 C GLU A 3 -1.201 -2.055 -4.338 1.00 0.00 C ATOM 21 O GLU A 3 -1.300 -0.934 -3.827 1.00 0.00 O ATOM 22 CB GLU A 3 0.751 -3.571 -4.173 1.00 0.00 C ATOM 23 CG GLU A 3 2.178 -3.883 -4.590 1.00 0.00 C ATOM 24 CD GLU A 3 2.249 -4.845 -5.755 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.879 -6.023 -5.569 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.675 -4.427 -6.849 1.00 0.00 O ATOM 0 H GLU A 3 1.911 -1.533 -4.853 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.185 -2.918 -6.013 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.750 -3.237 -3.135 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.162 -4.487 -4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.685 -2.956 -4.858 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.716 -4.306 -3.742 1.00 0.00 H new ATOM 33 N THR A 4 -2.165 -2.946 -4.304 1.00 0.00 N ATOM 34 CA THR A 4 -3.439 -2.675 -3.668 1.00 0.00 C ATOM 35 C THR A 4 -3.750 -3.722 -2.610 1.00 0.00 C ATOM 36 O THR A 4 -3.344 -4.877 -2.726 1.00 0.00 O ATOM 37 CB THR A 4 -4.588 -2.636 -4.687 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.585 -3.833 -5.476 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.468 -1.424 -5.601 1.00 0.00 C ATOM 0 H THR A 4 -2.091 -3.877 -4.714 1.00 0.00 H new ATOM 0 HA THR A 4 -3.354 -1.695 -3.199 1.00 0.00 H new ATOM 0 HB THR A 4 -5.526 -2.563 -4.136 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.321 -3.801 -6.122 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.294 -1.421 -6.312 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.501 -0.513 -5.003 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.523 -1.469 -6.143 1.00 0.00 H new ATOM 47 N CYS A 5 -4.475 -3.310 -1.591 1.00 0.00 N ATOM 48 CA CYS A 5 -4.854 -4.201 -0.507 1.00 0.00 C ATOM 49 C CYS A 5 -6.182 -4.883 -0.775 1.00 0.00 C ATOM 50 O CYS A 5 -7.131 -4.264 -1.254 1.00 0.00 O ATOM 51 CB CYS A 5 -4.913 -3.438 0.811 1.00 0.00 C ATOM 52 SG CYS A 5 -5.305 -1.667 0.633 1.00 0.00 S ATOM 0 H CYS A 5 -4.818 -2.355 -1.488 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.091 -4.976 -0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.662 -3.902 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.953 -3.537 1.318 1.00 0.00 H new ATOM 57 N VAL A 6 -6.245 -6.161 -0.442 1.00 0.00 N ATOM 58 CA VAL A 6 -7.454 -6.947 -0.620 1.00 0.00 C ATOM 59 C VAL A 6 -8.392 -6.710 0.554 1.00 0.00 C ATOM 60 O VAL A 6 -8.664 -7.602 1.358 1.00 0.00 O ATOM 61 CB VAL A 6 -7.149 -8.454 -0.760 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.376 -9.216 -1.243 1.00 0.00 C ATOM 63 CG2 VAL A 6 -5.972 -8.681 -1.700 1.00 0.00 C ATOM 0 H VAL A 6 -5.464 -6.681 -0.043 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.930 -6.625 -1.546 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.880 -8.836 0.225 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.134 -10.275 -1.333 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.188 -9.089 -0.527 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.685 -8.830 -2.215 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.774 -9.750 -1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.209 -8.277 -2.684 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.089 -8.179 -1.305 1.00 0.00 H new ATOM 73 N GLY A 7 -8.847 -5.479 0.658 1.00 0.00 N ATOM 74 CA GLY A 7 -9.726 -5.091 1.739 1.00 0.00 C ATOM 75 C GLY A 7 -8.946 -4.739 2.986 1.00 0.00 C ATOM 76 O GLY A 7 -9.462 -4.817 4.098 1.00 0.00 O ATOM 0 H GLY A 7 -8.621 -4.729 0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.328 -4.236 1.431 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.417 -5.905 1.958 1.00 0.00 H new ATOM 80 N GLY A 8 -7.696 -4.336 2.792 1.00 0.00 N ATOM 81 CA GLY A 8 -6.862 -3.959 3.919 1.00 0.00 C ATOM 82 C GLY A 8 -5.567 -4.745 3.991 1.00 0.00 C ATOM 83 O GLY A 8 -4.633 -4.355 4.689 1.00 0.00 O ATOM 0 H GLY A 8 -7.246 -4.263 1.879 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.631 -2.896 3.853 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.421 -4.107 4.843 1.00 0.00 H new ATOM 87 N THR A 9 -5.516 -5.855 3.281 1.00 0.00 N ATOM 88 CA THR A 9 -4.339 -6.708 3.278 1.00 0.00 C ATOM 89 C THR A 9 -3.345 -6.324 2.188 1.00 0.00 C ATOM 90 O THR A 9 -3.659 -6.391 1.001 1.00 0.00 O ATOM 91 CB THR A 9 -4.748 -8.173 3.083 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.898 -8.239 2.229 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.050 -8.842 4.416 1.00 0.00 C ATOM 0 H THR A 9 -6.280 -6.191 2.695 1.00 0.00 H new ATOM 0 HA THR A 9 -3.851 -6.574 4.244 1.00 0.00 H new ATOM 0 HB THR A 9 -3.916 -8.705 2.621 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.347 -9.101 2.352 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.337 -9.880 4.246 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.163 -8.810 5.048 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.867 -8.316 4.910 1.00 0.00 H new ATOM 101 N CYS A 10 -2.144 -5.945 2.595 1.00 0.00 N ATOM 102 CA CYS A 10 -1.100 -5.576 1.650 1.00 0.00 C ATOM 103 C CYS A 10 -0.061 -6.679 1.535 1.00 0.00 C ATOM 104 O CYS A 10 0.448 -7.175 2.540 1.00 0.00 O ATOM 105 CB CYS A 10 -0.442 -4.257 2.056 1.00 0.00 C ATOM 106 SG CYS A 10 -1.510 -2.817 1.767 1.00 0.00 S ATOM 0 H CYS A 10 -1.867 -5.885 3.575 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.562 -5.440 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.176 -4.299 3.112 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.486 -4.133 1.498 1.00 0.00 H new ATOM 111 N ASN A 11 0.240 -7.059 0.301 1.00 0.00 N ATOM 112 CA ASN A 11 1.213 -8.106 0.026 1.00 0.00 C ATOM 113 C ASN A 11 2.635 -7.612 0.267 1.00 0.00 C ATOM 114 O ASN A 11 3.481 -8.356 0.763 1.00 0.00 O ATOM 115 CB ASN A 11 1.057 -8.624 -1.412 1.00 0.00 C ATOM 116 CG ASN A 11 1.074 -7.516 -2.456 1.00 0.00 C ATOM 117 OD1 ASN A 11 0.331 -6.541 -2.352 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.910 -7.668 -3.471 1.00 0.00 N ATOM 0 H ASN A 11 -0.181 -6.652 -0.534 1.00 0.00 H new ATOM 0 HA ASN A 11 1.023 -8.930 0.713 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.861 -9.328 -1.626 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.120 -9.175 -1.493 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.955 -6.961 -4.205 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.509 -8.492 -3.519 1.00 0.00 H new ATOM 125 N THR A 12 2.898 -6.363 -0.088 1.00 0.00 N ATOM 126 CA THR A 12 4.219 -5.784 0.093 1.00 0.00 C ATOM 127 C THR A 12 4.455 -5.418 1.560 1.00 0.00 C ATOM 128 O THR A 12 3.744 -4.581 2.132 1.00 0.00 O ATOM 129 CB THR A 12 4.387 -4.531 -0.777 1.00 0.00 C ATOM 130 OG1 THR A 12 3.545 -4.633 -1.930 1.00 0.00 O ATOM 131 CG2 THR A 12 5.834 -4.363 -1.214 1.00 0.00 C ATOM 0 H THR A 12 2.213 -5.731 -0.503 1.00 0.00 H new ATOM 0 HA THR A 12 4.952 -6.531 -0.211 1.00 0.00 H new ATOM 0 HB THR A 12 4.103 -3.660 -0.187 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.968 -5.218 -2.593 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.927 -3.468 -1.829 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.471 -4.266 -0.335 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.143 -5.234 -1.792 1.00 0.00 H new ATOM 139 N PRO A 13 5.456 -6.046 2.189 1.00 0.00 N ATOM 140 CA PRO A 13 5.786 -5.795 3.591 1.00 0.00 C ATOM 141 C PRO A 13 6.159 -4.344 3.844 1.00 0.00 C ATOM 142 O PRO A 13 6.998 -3.769 3.147 1.00 0.00 O ATOM 143 CB PRO A 13 6.983 -6.714 3.861 1.00 0.00 C ATOM 144 CG PRO A 13 6.942 -7.737 2.779 1.00 0.00 C ATOM 145 CD PRO A 13 6.338 -7.056 1.586 1.00 0.00 C ATOM 0 HA PRO A 13 4.936 -5.990 4.245 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.920 -6.157 3.841 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.909 -7.178 4.845 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.943 -8.105 2.553 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.346 -8.599 3.079 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.100 -6.600 0.954 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.782 -7.755 0.961 1.00 0.00 H new ATOM 153 N GLY A 14 5.521 -3.758 4.844 1.00 0.00 N ATOM 154 CA GLY A 14 5.779 -2.379 5.184 1.00 0.00 C ATOM 155 C GLY A 14 4.811 -1.434 4.516 1.00 0.00 C ATOM 156 O GLY A 14 4.781 -0.244 4.825 1.00 0.00 O ATOM 0 H GLY A 14 4.824 -4.218 5.429 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.716 -2.256 6.265 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.797 -2.119 4.892 1.00 0.00 H new ATOM 160 N CYS A 15 4.009 -1.959 3.605 1.00 0.00 N ATOM 161 CA CYS A 15 3.037 -1.134 2.913 1.00 0.00 C ATOM 162 C CYS A 15 1.714 -1.114 3.663 1.00 0.00 C ATOM 163 O CYS A 15 1.104 -2.153 3.918 1.00 0.00 O ATOM 164 CB CYS A 15 2.838 -1.603 1.472 1.00 0.00 C ATOM 165 SG CYS A 15 4.364 -1.564 0.477 1.00 0.00 S ATOM 0 H CYS A 15 4.012 -2.941 3.330 1.00 0.00 H new ATOM 0 HA CYS A 15 3.426 -0.116 2.881 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.445 -2.620 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.086 -0.975 0.994 1.00 0.00 H new ATOM 170 N THR A 16 1.286 0.082 4.011 1.00 0.00 N ATOM 171 CA THR A 16 0.039 0.289 4.726 1.00 0.00 C ATOM 172 C THR A 16 -1.099 0.512 3.744 1.00 0.00 C ATOM 173 O THR A 16 -0.938 1.189 2.727 1.00 0.00 O ATOM 174 CB THR A 16 0.146 1.497 5.675 1.00 0.00 C ATOM 175 OG1 THR A 16 1.495 1.622 6.146 1.00 0.00 O ATOM 176 CG2 THR A 16 -0.791 1.334 6.863 1.00 0.00 C ATOM 0 H THR A 16 1.794 0.943 3.806 1.00 0.00 H new ATOM 0 HA THR A 16 -0.164 -0.604 5.317 1.00 0.00 H new ATOM 0 HB THR A 16 -0.139 2.394 5.125 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.561 2.392 6.748 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.699 2.199 7.520 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.819 1.256 6.508 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.528 0.431 7.413 1.00 0.00 H new ATOM 184 N CYS A 17 -2.238 -0.079 4.044 1.00 0.00 N ATOM 185 CA CYS A 17 -3.402 0.031 3.189 1.00 0.00 C ATOM 186 C CYS A 17 -4.125 1.359 3.394 1.00 0.00 C ATOM 187 O CYS A 17 -4.503 1.715 4.511 1.00 0.00 O ATOM 188 CB CYS A 17 -4.337 -1.142 3.464 1.00 0.00 C ATOM 189 SG CYS A 17 -5.883 -1.116 2.497 1.00 0.00 S ATOM 0 H CYS A 17 -2.382 -0.645 4.880 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.076 0.002 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.807 -2.071 3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.587 -1.151 4.525 1.00 0.00 H new ATOM 194 N SER A 18 -4.310 2.083 2.302 1.00 0.00 N ATOM 195 CA SER A 18 -4.986 3.370 2.309 1.00 0.00 C ATOM 196 C SER A 18 -5.648 3.588 0.952 1.00 0.00 C ATOM 197 O SER A 18 -5.033 3.318 -0.072 1.00 0.00 O ATOM 198 CB SER A 18 -3.988 4.494 2.603 1.00 0.00 C ATOM 199 OG SER A 18 -3.328 4.277 3.840 1.00 0.00 O ATOM 0 H SER A 18 -3.992 1.791 1.378 1.00 0.00 H new ATOM 0 HA SER A 18 -5.746 3.379 3.091 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.253 4.552 1.800 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.509 5.451 2.628 1.00 0.00 H new ATOM 0 HG SER A 18 -2.695 5.006 4.005 1.00 0.00 H new ATOM 205 N TRP A 19 -6.902 4.048 0.962 1.00 0.00 N ATOM 206 CA TRP A 19 -7.687 4.289 -0.264 1.00 0.00 C ATOM 207 C TRP A 19 -7.555 3.136 -1.270 1.00 0.00 C ATOM 208 O TRP A 19 -7.346 3.348 -2.470 1.00 0.00 O ATOM 209 CB TRP A 19 -7.366 5.663 -0.905 1.00 0.00 C ATOM 210 CG TRP A 19 -5.913 5.942 -1.188 1.00 0.00 C ATOM 211 CD1 TRP A 19 -5.153 5.425 -2.200 1.00 0.00 C ATOM 212 CD2 TRP A 19 -5.050 6.812 -0.445 1.00 0.00 C ATOM 213 NE1 TRP A 19 -3.873 5.919 -2.128 1.00 0.00 N ATOM 214 CE2 TRP A 19 -3.785 6.771 -1.060 1.00 0.00 C ATOM 215 CE3 TRP A 19 -5.225 7.622 0.680 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -2.702 7.509 -0.587 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -4.149 8.352 1.149 1.00 0.00 C ATOM 218 CH2 TRP A 19 -2.902 8.292 0.515 1.00 0.00 C ATOM 0 H TRP A 19 -7.408 4.266 1.820 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.734 4.324 0.038 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.919 5.742 -1.841 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -7.743 6.445 -0.246 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -5.507 4.730 -2.947 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -3.112 5.688 -2.767 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.184 7.677 1.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -1.739 7.464 -1.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -4.272 8.979 2.019 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -2.082 8.876 0.905 1.00 0.00 H new ATOM 229 N ASP A 20 -7.707 1.916 -0.747 1.00 0.00 N ATOM 230 CA ASP A 20 -7.644 0.679 -1.533 1.00 0.00 C ATOM 231 C ASP A 20 -6.317 0.530 -2.272 1.00 0.00 C ATOM 232 O ASP A 20 -6.256 -0.050 -3.358 1.00 0.00 O ATOM 233 CB ASP A 20 -8.817 0.597 -2.518 1.00 0.00 C ATOM 234 CG ASP A 20 -10.146 0.368 -1.821 1.00 0.00 C ATOM 235 OD1 ASP A 20 -10.547 1.223 -0.999 1.00 0.00 O ATOM 236 OD2 ASP A 20 -10.786 -0.672 -2.090 1.00 0.00 O ATOM 0 H ASP A 20 -7.879 1.757 0.246 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.718 -0.148 -0.827 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.868 1.520 -3.096 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.637 -0.212 -3.226 1.00 0.00 H new ATOM 241 N LYS A 21 -5.251 1.043 -1.669 1.00 0.00 N ATOM 242 CA LYS A 21 -3.912 0.967 -2.244 1.00 0.00 C ATOM 243 C LYS A 21 -2.884 0.911 -1.128 1.00 0.00 C ATOM 244 O LYS A 21 -3.108 1.435 -0.043 1.00 0.00 O ATOM 245 CB LYS A 21 -3.620 2.169 -3.151 1.00 0.00 C ATOM 246 CG LYS A 21 -4.625 2.339 -4.274 1.00 0.00 C ATOM 247 CD LYS A 21 -4.207 3.404 -5.266 1.00 0.00 C ATOM 248 CE LYS A 21 -5.260 3.569 -6.346 1.00 0.00 C ATOM 249 NZ LYS A 21 -5.674 2.255 -6.913 1.00 0.00 N ATOM 0 H LYS A 21 -5.289 1.523 -0.770 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.855 0.064 -2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.607 3.076 -2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.624 2.057 -3.580 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.748 1.389 -4.795 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.596 2.600 -3.853 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.057 4.352 -4.749 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.253 3.133 -5.719 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.130 4.078 -5.932 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.869 4.203 -7.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.161 2.406 -7.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.833 1.662 -7.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.318 1.778 -6.250 1.00 0.00 H new ATOM 263 N CYS A 22 -1.766 0.267 -1.376 1.00 0.00 N ATOM 264 CA CYS A 22 -0.740 0.158 -0.360 1.00 0.00 C ATOM 265 C CYS A 22 0.315 1.245 -0.530 1.00 0.00 C ATOM 266 O CYS A 22 0.887 1.420 -1.609 1.00 0.00 O ATOM 267 CB CYS A 22 -0.118 -1.233 -0.386 1.00 0.00 C ATOM 268 SG CYS A 22 -1.355 -2.557 -0.238 1.00 0.00 S ATOM 0 H CYS A 22 -1.544 -0.186 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.201 0.304 0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.436 -1.361 -1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.601 -1.320 0.428 1.00 0.00 H new ATOM 273 N THR A 23 0.553 1.980 0.543 1.00 0.00 N ATOM 274 CA THR A 23 1.519 3.061 0.544 1.00 0.00 C ATOM 275 C THR A 23 2.570 2.830 1.619 1.00 0.00 C ATOM 276 O THR A 23 2.380 2.015 2.517 1.00 0.00 O ATOM 277 CB THR A 23 0.829 4.419 0.793 1.00 0.00 C ATOM 278 OG1 THR A 23 0.108 4.381 2.030 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.125 4.764 -0.340 1.00 0.00 C ATOM 0 H THR A 23 0.081 1.843 1.437 1.00 0.00 H new ATOM 0 HA THR A 23 1.996 3.081 -0.436 1.00 0.00 H new ATOM 0 HB THR A 23 1.601 5.187 0.841 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.326 5.246 2.182 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.597 5.726 -0.138 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.429 4.821 -1.277 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.891 3.993 -0.418 1.00 0.00 H new ATOM 287 N ARG A 24 3.669 3.553 1.533 1.00 0.00 N ATOM 288 CA ARG A 24 4.735 3.433 2.510 1.00 0.00 C ATOM 289 C ARG A 24 5.392 4.787 2.697 1.00 0.00 C ATOM 290 O ARG A 24 5.562 5.533 1.733 1.00 0.00 O ATOM 291 CB ARG A 24 5.764 2.383 2.084 1.00 0.00 C ATOM 292 CG ARG A 24 6.476 2.695 0.777 1.00 0.00 C ATOM 293 CD ARG A 24 7.463 1.599 0.422 1.00 0.00 C ATOM 294 NE ARG A 24 8.475 1.418 1.464 1.00 0.00 N ATOM 295 CZ ARG A 24 9.355 0.419 1.481 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.338 -0.502 0.520 1.00 0.00 N ATOM 297 NH2 ARG A 24 10.247 0.334 2.463 1.00 0.00 N ATOM 0 H ARG A 24 3.848 4.233 0.794 1.00 0.00 H new ATOM 0 HA ARG A 24 4.311 3.102 3.458 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.508 2.280 2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.264 1.419 1.990 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.744 2.804 -0.023 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.999 3.647 0.862 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.926 0.662 0.270 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.952 1.842 -0.521 1.00 0.00 H new ATOM 0 HE ARG A 24 8.508 2.098 2.223 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.650 -0.443 -0.231 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.013 -1.267 0.534 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.258 1.034 3.204 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.921 -0.432 2.475 1.00 0.00 H new ATOM 311 N ASN A 25 5.722 5.109 3.944 1.00 0.00 N ATOM 312 CA ASN A 25 6.335 6.393 4.283 1.00 0.00 C ATOM 313 C ASN A 25 5.419 7.540 3.862 1.00 0.00 C ATOM 314 O ASN A 25 5.877 8.630 3.531 1.00 0.00 O ATOM 315 CB ASN A 25 7.712 6.548 3.615 1.00 0.00 C ATOM 316 CG ASN A 25 8.724 5.516 4.083 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.563 4.313 3.858 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.779 5.978 4.738 1.00 0.00 N ATOM 0 H ASN A 25 5.574 4.494 4.744 1.00 0.00 H new ATOM 0 HA ASN A 25 6.477 6.423 5.363 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.595 6.469 2.534 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.099 7.546 3.821 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.493 5.332 5.075 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.877 6.979 4.905 1.00 0.00 H new ATOM 325 N GLY A 26 4.114 7.265 3.877 1.00 0.00 N ATOM 326 CA GLY A 26 3.128 8.256 3.491 1.00 0.00 C ATOM 327 C GLY A 26 3.170 8.570 2.007 1.00 0.00 C ATOM 328 O GLY A 26 2.794 9.662 1.588 1.00 0.00 O ATOM 0 H GLY A 26 3.723 6.364 4.153 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.133 7.896 3.755 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.297 9.172 4.058 1.00 0.00 H new ATOM 332 N LEU A 27 3.629 7.609 1.208 1.00 0.00 N ATOM 333 CA LEU A 27 3.727 7.791 -0.234 1.00 0.00 C ATOM 334 C LEU A 27 3.359 6.505 -0.969 1.00 0.00 C ATOM 335 O LEU A 27 3.723 5.405 -0.541 1.00 0.00 O ATOM 336 CB LEU A 27 5.151 8.210 -0.624 1.00 0.00 C ATOM 337 CG LEU A 27 5.589 9.598 -0.147 1.00 0.00 C ATOM 338 CD1 LEU A 27 7.070 9.807 -0.416 1.00 0.00 C ATOM 339 CD2 LEU A 27 4.769 10.681 -0.831 1.00 0.00 C ATOM 0 H LEU A 27 3.939 6.695 1.538 1.00 0.00 H new ATOM 0 HA LEU A 27 3.027 8.576 -0.521 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.849 7.473 -0.227 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.235 8.176 -1.710 1.00 0.00 H new ATOM 0 HG LEU A 27 5.418 9.663 0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.366 10.798 -0.072 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.647 9.050 0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.261 9.723 -1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.094 11.660 -0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.910 10.617 -1.910 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.714 10.543 -0.594 1.00 0.00 H new ATOM 351 N PRO A 28 2.628 6.620 -2.090 1.00 0.00 N ATOM 352 CA PRO A 28 2.211 5.475 -2.900 1.00 0.00 C ATOM 353 C PRO A 28 3.366 4.912 -3.719 1.00 0.00 C ATOM 354 O PRO A 28 3.353 4.941 -4.946 1.00 0.00 O ATOM 355 CB PRO A 28 1.114 6.043 -3.818 1.00 0.00 C ATOM 356 CG PRO A 28 0.891 7.453 -3.369 1.00 0.00 C ATOM 357 CD PRO A 28 2.149 7.879 -2.667 1.00 0.00 C ATOM 0 HA PRO A 28 1.861 4.646 -2.285 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.424 6.010 -4.863 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.197 5.458 -3.739 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.682 8.103 -4.219 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.033 7.516 -2.700 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.873 8.311 -3.357 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.953 8.629 -1.900 1.00 0.00 H new ATOM 365 N VAL A 29 4.370 4.422 -3.015 1.00 0.00 N ATOM 366 CA VAL A 29 5.562 3.865 -3.645 1.00 0.00 C ATOM 367 C VAL A 29 5.382 2.380 -3.945 1.00 0.00 C ATOM 368 O VAL A 29 5.982 1.847 -4.874 1.00 0.00 O ATOM 369 CB VAL A 29 6.806 4.060 -2.746 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.071 3.588 -3.449 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.942 5.515 -2.326 1.00 0.00 C ATOM 0 H VAL A 29 4.386 4.397 -1.995 1.00 0.00 H new ATOM 0 HA VAL A 29 5.713 4.400 -4.583 1.00 0.00 H new ATOM 0 HB VAL A 29 6.670 3.452 -1.851 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.929 3.737 -2.793 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.979 2.529 -3.691 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.212 4.159 -4.367 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.823 5.631 -1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.046 6.141 -3.212 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.055 5.818 -1.770 1.00 0.00 H new