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= 1.03 USER MOD Set 1.2: A 23 THR OG1 : rot 59:sc= -0.477 USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0 (180deg=-0.138) USER MOD Single : A 4 THR OG1 : rot 35:sc= 0.152 USER MOD Single : A 9 THR OG1 : rot -22:sc= -0.161! USER MOD Single : A 11 ASN : amide:sc= -0.666 K(o=-0.67,f=-3!) USER MOD Single : A 12 THR OG1 : rot 75:sc= 0.898 USER MOD Single : A 18 SER OG : rot -66:sc= 0.752 USER MOD Single : A 25 ASN : amide:sc= -0.0482 K(o=-0.048,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.572 -2.736 -2.523 1.00 0.00 N ATOM 2 CA CYS A 1 3.512 -3.562 -1.972 1.00 0.00 C ATOM 3 C CYS A 1 2.871 -4.349 -3.117 1.00 0.00 C ATOM 4 O CYS A 1 2.716 -5.566 -3.029 1.00 0.00 O ATOM 5 CB CYS A 1 2.483 -2.727 -1.207 1.00 0.00 C ATOM 6 SG CYS A 1 3.083 -2.033 0.377 1.00 0.00 S ATOM 0 H3 CYS A 1 5.229 -2.462 -1.764 1.00 0.00 H new ATOM 0 HA CYS A 1 3.931 -4.257 -1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.154 -1.907 -1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.609 -3.347 -1.008 1.00 0.00 H new ATOM 11 N GLY A 2 2.515 -3.621 -4.165 1.00 0.00 N ATOM 12 CA GLY A 2 1.894 -4.235 -5.327 1.00 0.00 C ATOM 13 C GLY A 2 0.369 -4.232 -5.199 1.00 0.00 C ATOM 14 O GLY A 2 -0.340 -4.445 -6.182 1.00 0.00 O ATOM 0 H GLY A 2 2.645 -2.612 -4.234 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.188 -3.697 -6.228 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.251 -5.259 -5.436 1.00 0.00 H new ATOM 18 N GLU A 3 -0.090 -3.988 -3.981 1.00 0.00 N ATOM 19 CA GLU A 3 -1.518 -3.954 -3.712 1.00 0.00 C ATOM 20 C GLU A 3 -2.068 -2.546 -3.944 1.00 0.00 C ATOM 21 O GLU A 3 -1.310 -1.578 -3.985 1.00 0.00 O ATOM 22 CB GLU A 3 -1.820 -4.434 -2.291 1.00 0.00 C ATOM 23 CG GLU A 3 -3.190 -5.110 -2.220 1.00 0.00 C ATOM 24 CD GLU A 3 -3.462 -5.653 -0.816 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.555 -6.327 -0.282 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.571 -5.382 -0.307 1.00 0.00 O ATOM 0 H GLU A 3 0.501 -3.812 -3.169 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.015 -4.635 -4.403 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.049 -5.133 -1.968 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.792 -3.588 -1.604 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.966 -4.396 -2.494 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.236 -5.924 -2.944 1.00 0.00 H new ATOM 33 N THR A 4 -3.383 -2.475 -4.089 1.00 0.00 N ATOM 34 CA THR A 4 -4.044 -1.201 -4.316 1.00 0.00 C ATOM 35 C THR A 4 -5.061 -0.923 -3.207 1.00 0.00 C ATOM 36 O THR A 4 -5.866 -1.788 -2.867 1.00 0.00 O ATOM 37 CB THR A 4 -4.663 -1.232 -5.714 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.496 -2.388 -5.700 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.632 -1.528 -6.805 1.00 0.00 C ATOM 0 H THR A 4 -4.009 -3.280 -4.054 1.00 0.00 H new ATOM 0 HA THR A 4 -3.334 -0.375 -4.278 1.00 0.00 H new ATOM 0 HB THR A 4 -5.143 -0.275 -5.919 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.886 -2.499 -4.808 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.124 -1.539 -7.777 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.862 -0.757 -6.796 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.175 -2.500 -6.619 1.00 0.00 H new ATOM 47 N CYS A 5 -4.990 0.288 -2.673 1.00 0.00 N ATOM 48 CA CYS A 5 -5.895 0.691 -1.610 1.00 0.00 C ATOM 49 C CYS A 5 -7.011 1.537 -2.224 1.00 0.00 C ATOM 50 O CYS A 5 -7.282 2.644 -1.760 1.00 0.00 O ATOM 51 CB CYS A 5 -5.160 1.437 -0.495 1.00 0.00 C ATOM 52 SG CYS A 5 -4.684 3.156 -0.906 1.00 0.00 S ATOM 0 H CYS A 5 -4.320 1.003 -2.957 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.327 -0.193 -1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.794 1.453 0.392 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.261 0.878 -0.235 1.00 0.00 H new ATOM 57 N VAL A 6 -7.629 0.985 -3.257 1.00 0.00 N ATOM 58 CA VAL A 6 -8.711 1.675 -3.939 1.00 0.00 C ATOM 59 C VAL A 6 -9.836 1.961 -2.943 1.00 0.00 C ATOM 60 O VAL A 6 -10.620 2.889 -3.136 1.00 0.00 O ATOM 61 CB VAL A 6 -9.174 0.858 -5.147 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.573 1.286 -5.595 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.173 0.966 -6.299 1.00 0.00 C ATOM 0 H VAL A 6 -7.401 0.067 -3.639 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.368 2.635 -4.326 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.224 -0.188 -4.844 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.878 0.690 -6.455 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.279 1.133 -4.779 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.560 2.340 -5.871 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.526 0.376 -7.145 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.076 2.009 -6.600 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.203 0.590 -5.974 1.00 0.00 H new ATOM 73 N GLY A 7 -9.881 1.145 -1.900 1.00 0.00 N ATOM 74 CA GLY A 7 -10.898 1.298 -0.874 1.00 0.00 C ATOM 75 C GLY A 7 -10.475 2.336 0.167 1.00 0.00 C ATOM 76 O GLY A 7 -11.319 3.005 0.762 1.00 0.00 O ATOM 0 H GLY A 7 -9.230 0.376 -1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.840 1.600 -1.332 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.074 0.339 -0.386 1.00 0.00 H new ATOM 80 N GLY A 8 -9.156 2.401 0.382 1.00 0.00 N ATOM 81 CA GLY A 8 -8.610 3.371 1.315 1.00 0.00 C ATOM 82 C GLY A 8 -7.775 2.682 2.396 1.00 0.00 C ATOM 83 O GLY A 8 -7.474 3.280 3.428 1.00 0.00 O ATOM 0 H GLY A 8 -8.465 1.803 -0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.993 4.091 0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.422 3.931 1.779 1.00 0.00 H new ATOM 87 N THR A 9 -7.424 1.434 2.122 1.00 0.00 N ATOM 88 CA THR A 9 -6.629 0.657 3.058 1.00 0.00 C ATOM 89 C THR A 9 -5.764 -0.358 2.309 1.00 0.00 C ATOM 90 O THR A 9 -5.988 -0.618 1.128 1.00 0.00 O ATOM 91 CB THR A 9 -7.582 0.015 4.068 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.295 1.118 4.623 1.00 0.00 O ATOM 93 CG2 THR A 9 -6.846 -0.592 5.264 1.00 0.00 C ATOM 0 H THR A 9 -7.676 0.942 1.265 1.00 0.00 H new ATOM 0 HA THR A 9 -5.931 1.291 3.605 1.00 0.00 H new ATOM 0 HB THR A 9 -8.168 -0.758 3.572 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.775 1.939 4.499 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.569 -1.034 5.950 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.158 -1.362 4.915 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.286 0.188 5.780 1.00 0.00 H new ATOM 101 N CYS A 10 -4.793 -0.904 3.027 1.00 0.00 N ATOM 102 CA CYS A 10 -3.893 -1.885 2.445 1.00 0.00 C ATOM 103 C CYS A 10 -3.984 -3.170 3.271 1.00 0.00 C ATOM 104 O CYS A 10 -4.126 -3.118 4.492 1.00 0.00 O ATOM 105 CB CYS A 10 -2.459 -1.359 2.364 1.00 0.00 C ATOM 106 SG CYS A 10 -2.222 0.050 1.221 1.00 0.00 S ATOM 0 H CYS A 10 -4.610 -0.685 4.006 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.192 -2.093 1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.141 -1.057 3.362 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.805 -2.174 2.054 1.00 0.00 H new ATOM 111 N ASN A 11 -3.897 -4.292 2.573 1.00 0.00 N ATOM 112 CA ASN A 11 -3.968 -5.588 3.226 1.00 0.00 C ATOM 113 C ASN A 11 -2.558 -6.033 3.619 1.00 0.00 C ATOM 114 O ASN A 11 -2.333 -6.474 4.745 1.00 0.00 O ATOM 115 CB ASN A 11 -4.554 -6.646 2.290 1.00 0.00 C ATOM 116 CG ASN A 11 -6.021 -6.346 1.973 1.00 0.00 C ATOM 117 OD1 ASN A 11 -6.522 -5.258 2.203 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.678 -7.369 1.434 1.00 0.00 N ATOM 0 H ASN A 11 -3.778 -4.331 1.561 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.608 -5.489 4.103 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.978 -6.678 1.365 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.472 -7.630 2.751 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.662 -7.269 1.187 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.197 -8.253 1.268 1.00 0.00 H new ATOM 125 N THR A 12 -1.644 -5.903 2.668 1.00 0.00 N ATOM 126 CA THR A 12 -0.262 -6.286 2.901 1.00 0.00 C ATOM 127 C THR A 12 0.289 -5.572 4.137 1.00 0.00 C ATOM 128 O THR A 12 -0.031 -4.410 4.381 1.00 0.00 O ATOM 129 CB THR A 12 0.531 -5.993 1.626 1.00 0.00 C ATOM 130 OG1 THR A 12 0.056 -6.959 0.692 1.00 0.00 O ATOM 131 CG2 THR A 12 2.019 -6.318 1.773 1.00 0.00 C ATOM 0 H THR A 12 -1.834 -5.538 1.735 1.00 0.00 H new ATOM 0 HA THR A 12 -0.178 -7.351 3.116 1.00 0.00 H new ATOM 0 HB THR A 12 0.414 -4.943 1.360 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.840 -6.705 0.386 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.535 -6.092 0.840 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.445 -5.718 2.578 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.139 -7.376 2.007 1.00 0.00 H new ATOM 139 N PRO A 13 1.124 -6.312 4.898 1.00 0.00 N ATOM 140 CA PRO A 13 1.523 -5.865 6.222 1.00 0.00 C ATOM 141 C PRO A 13 2.550 -4.734 6.132 1.00 0.00 C ATOM 142 O PRO A 13 3.533 -4.839 5.399 1.00 0.00 O ATOM 143 CB PRO A 13 2.066 -7.107 6.909 1.00 0.00 C ATOM 144 CG PRO A 13 2.394 -8.088 5.794 1.00 0.00 C ATOM 145 CD PRO A 13 1.513 -7.692 4.620 1.00 0.00 C ATOM 0 HA PRO A 13 0.695 -5.441 6.791 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.953 -6.872 7.497 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.331 -7.527 7.596 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.449 -8.036 5.526 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.194 -9.114 6.104 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.053 -7.769 3.676 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.641 -8.341 4.542 1.00 0.00 H new ATOM 153 N GLY A 14 2.287 -3.678 6.888 1.00 0.00 N ATOM 154 CA GLY A 14 3.176 -2.529 6.903 1.00 0.00 C ATOM 155 C GLY A 14 3.026 -1.702 5.624 1.00 0.00 C ATOM 156 O GLY A 14 3.869 -0.859 5.323 1.00 0.00 O ATOM 0 H GLY A 14 1.471 -3.594 7.494 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.957 -1.907 7.770 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.208 -2.865 7.004 1.00 0.00 H new ATOM 160 N CYS A 15 1.946 -1.973 4.906 1.00 0.00 N ATOM 161 CA CYS A 15 1.674 -1.265 3.667 1.00 0.00 C ATOM 162 C CYS A 15 0.716 -0.112 3.973 1.00 0.00 C ATOM 163 O CYS A 15 -0.271 -0.292 4.684 1.00 0.00 O ATOM 164 CB CYS A 15 1.118 -2.200 2.591 1.00 0.00 C ATOM 165 SG CYS A 15 2.345 -3.342 1.857 1.00 0.00 S ATOM 0 H CYS A 15 1.249 -2.673 5.159 1.00 0.00 H new ATOM 0 HA CYS A 15 2.604 -0.865 3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.309 -2.788 3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.683 -1.596 1.795 1.00 0.00 H new ATOM 170 N THR A 16 1.040 1.048 3.420 1.00 0.00 N ATOM 171 CA THR A 16 0.221 2.230 3.624 1.00 0.00 C ATOM 172 C THR A 16 -0.667 2.481 2.403 1.00 0.00 C ATOM 173 O THR A 16 -0.319 2.095 1.289 1.00 0.00 O ATOM 174 CB THR A 16 1.151 3.400 3.950 1.00 0.00 C ATOM 175 OG1 THR A 16 1.983 3.513 2.799 1.00 0.00 O ATOM 176 CG2 THR A 16 2.126 3.074 5.084 1.00 0.00 C ATOM 0 H THR A 16 1.859 1.194 2.830 1.00 0.00 H new ATOM 0 HA THR A 16 -0.463 2.097 4.462 1.00 0.00 H new ATOM 0 HB THR A 16 0.556 4.272 4.222 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.617 4.250 2.924 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.763 3.937 5.276 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.566 2.829 5.986 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.745 2.223 4.799 1.00 0.00 H new ATOM 184 N CYS A 17 -1.796 3.127 2.655 1.00 0.00 N ATOM 185 CA CYS A 17 -2.735 3.435 1.591 1.00 0.00 C ATOM 186 C CYS A 17 -2.227 4.668 0.842 1.00 0.00 C ATOM 187 O CYS A 17 -2.496 5.799 1.246 1.00 0.00 O ATOM 188 CB CYS A 17 -4.153 3.638 2.129 1.00 0.00 C ATOM 189 SG CYS A 17 -5.396 4.093 0.865 1.00 0.00 S ATOM 0 H CYS A 17 -2.081 3.445 3.581 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.795 2.593 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.475 2.720 2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.129 4.416 2.892 1.00 0.00 H new ATOM 194 N SER A 18 -1.500 4.410 -0.235 1.00 0.00 N ATOM 195 CA SER A 18 -1.056 5.479 -1.113 1.00 0.00 C ATOM 196 C SER A 18 -1.943 5.536 -2.358 1.00 0.00 C ATOM 197 O SER A 18 -1.478 5.283 -3.468 1.00 0.00 O ATOM 198 CB SER A 18 0.409 5.291 -1.513 1.00 0.00 C ATOM 199 OG SER A 18 0.795 6.178 -2.559 1.00 0.00 O ATOM 0 H SER A 18 -1.207 3.475 -0.520 1.00 0.00 H new ATOM 0 HA SER A 18 -1.139 6.422 -0.572 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.046 5.456 -0.644 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.568 4.261 -1.834 1.00 0.00 H new ATOM 0 HG SER A 18 0.311 5.947 -3.379 1.00 0.00 H new ATOM 205 N TRP A 19 -3.205 5.870 -2.131 1.00 0.00 N ATOM 206 CA TRP A 19 -4.190 5.841 -3.199 1.00 0.00 C ATOM 207 C TRP A 19 -3.501 6.289 -4.490 1.00 0.00 C ATOM 208 O TRP A 19 -2.597 7.122 -4.459 1.00 0.00 O ATOM 209 CB TRP A 19 -5.408 6.696 -2.844 1.00 0.00 C ATOM 210 CG TRP A 19 -6.743 6.089 -3.282 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.540 5.263 -2.591 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.408 6.296 -4.547 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.665 4.924 -3.315 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.582 5.572 -4.541 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.029 7.070 -5.658 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.474 5.550 -5.620 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -7.931 7.037 -6.728 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.117 6.313 -6.738 1.00 0.00 C ATOM 0 H TRP A 19 -3.568 6.162 -1.224 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.575 4.831 -3.342 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.428 6.852 -1.765 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.298 7.677 -3.306 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.329 4.907 -1.593 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.419 4.310 -3.007 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.115 7.644 -5.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.388 4.975 -5.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.688 7.615 -7.607 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.761 6.339 -7.605 1.00 0.00 H new ATOM 229 N PRO A 20 -3.967 5.700 -5.624 1.00 0.00 N ATOM 230 CA PRO A 20 -4.907 4.594 -5.561 1.00 0.00 C ATOM 231 C PRO A 20 -4.206 3.302 -5.136 1.00 0.00 C ATOM 232 O PRO A 20 -4.861 2.322 -4.784 1.00 0.00 O ATOM 233 CB PRO A 20 -5.512 4.511 -6.953 1.00 0.00 C ATOM 234 CG PRO A 20 -4.559 5.265 -7.866 1.00 0.00 C ATOM 235 CD PRO A 20 -3.613 6.070 -6.991 1.00 0.00 C ATOM 0 HA PRO A 20 -5.684 4.745 -4.812 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.620 3.474 -7.271 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.507 4.956 -6.974 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.001 4.570 -8.493 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.113 5.923 -8.536 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.572 5.831 -7.209 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.736 7.140 -7.156 1.00 0.00 H new ATOM 243 N VAL A 21 -2.882 3.341 -5.184 1.00 0.00 N ATOM 244 CA VAL A 21 -2.089 2.147 -4.952 1.00 0.00 C ATOM 245 C VAL A 21 -1.616 2.129 -3.496 1.00 0.00 C ATOM 246 O VAL A 21 -1.893 3.058 -2.739 1.00 0.00 O ATOM 247 CB VAL A 21 -0.936 2.080 -5.955 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.286 2.841 -5.437 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.579 0.630 -6.286 1.00 0.00 C ATOM 0 H VAL A 21 -2.339 4.182 -5.380 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.692 1.253 -5.110 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.265 2.561 -6.876 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.091 2.778 -6.169 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.023 3.887 -5.277 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.616 2.402 -4.496 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.243 0.612 -7.001 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.279 0.112 -5.375 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.447 0.131 -6.718 1.00 0.00 H new ATOM 259 N CYS A 22 -0.912 1.061 -3.149 1.00 0.00 N ATOM 260 CA CYS A 22 -0.399 0.910 -1.799 1.00 0.00 C ATOM 261 C CYS A 22 1.089 1.267 -1.808 1.00 0.00 C ATOM 262 O CYS A 22 1.684 1.439 -2.871 1.00 0.00 O ATOM 263 CB CYS A 22 -0.645 -0.498 -1.254 1.00 0.00 C ATOM 264 SG CYS A 22 -2.358 -0.815 -0.693 1.00 0.00 S ATOM 0 H CYS A 22 -0.685 0.292 -3.780 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.930 1.585 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.391 -1.222 -2.029 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.034 -0.673 -0.420 1.00 0.00 H new ATOM 269 N THR A 23 1.648 1.366 -0.611 1.00 0.00 N ATOM 270 CA THR A 23 3.056 1.699 -0.467 1.00 0.00 C ATOM 271 C THR A 23 3.647 0.999 0.758 1.00 0.00 C ATOM 272 O THR A 23 2.911 0.476 1.594 1.00 0.00 O ATOM 273 CB THR A 23 3.178 3.223 -0.414 1.00 0.00 C ATOM 274 OG1 THR A 23 1.956 3.649 0.182 1.00 0.00 O ATOM 275 CG2 THR A 23 3.157 3.861 -1.805 1.00 0.00 C ATOM 0 H THR A 23 1.152 1.222 0.268 1.00 0.00 H new ATOM 0 HA THR A 23 3.636 1.341 -1.318 1.00 0.00 H new ATOM 0 HB THR A 23 4.102 3.495 0.096 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.863 3.238 1.067 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.247 4.943 -1.710 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.991 3.478 -2.394 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.219 3.617 -2.303 1.00 0.00 H new ATOM 283 N ARG A 24 4.970 1.012 0.826 1.00 0.00 N ATOM 284 CA ARG A 24 5.669 0.385 1.935 1.00 0.00 C ATOM 285 C ARG A 24 6.841 1.258 2.386 1.00 0.00 C ATOM 286 O ARG A 24 7.756 1.525 1.608 1.00 0.00 O ATOM 287 CB ARG A 24 6.193 -0.999 1.544 1.00 0.00 C ATOM 288 CG ARG A 24 7.263 -1.477 2.527 1.00 0.00 C ATOM 289 CD ARG A 24 7.056 -2.949 2.890 1.00 0.00 C ATOM 290 NE ARG A 24 8.363 -3.599 3.135 1.00 0.00 N ATOM 291 CZ ARG A 24 8.544 -4.925 3.191 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.502 -5.751 3.021 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.766 -5.426 3.418 1.00 0.00 N ATOM 0 H ARG A 24 5.577 1.447 0.131 1.00 0.00 H new ATOM 0 HA ARG A 24 4.959 0.274 2.754 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.368 -1.712 1.523 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.609 -0.963 0.537 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.251 -1.343 2.088 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.230 -0.868 3.430 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.429 -3.028 3.778 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.532 -3.461 2.083 1.00 0.00 H new ATOM 0 HE ARG A 24 9.177 -2.999 3.270 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.572 -5.370 2.849 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.639 -6.761 3.064 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.559 -4.798 3.548 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.903 -6.436 3.461 1.00 0.00 H new ATOM 307 N ASN A 25 6.776 1.678 3.641 1.00 0.00 N ATOM 308 CA ASN A 25 7.821 2.516 4.204 1.00 0.00 C ATOM 309 C ASN A 25 7.969 3.780 3.355 1.00 0.00 C ATOM 310 O ASN A 25 9.021 4.418 3.363 1.00 0.00 O ATOM 311 CB ASN A 25 9.168 1.789 4.208 1.00 0.00 C ATOM 312 CG ASN A 25 9.220 0.736 5.317 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.689 0.913 6.401 1.00 0.00 O ATOM 314 ND2 ASN A 25 9.886 -0.366 4.986 1.00 0.00 N ATOM 0 H ASN A 25 6.016 1.454 4.284 1.00 0.00 H new ATOM 0 HA ASN A 25 7.540 2.762 5.228 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.331 1.312 3.241 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.974 2.510 4.348 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.976 -1.128 5.658 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.307 -0.449 4.060 1.00 0.00 H new ATOM 321 N GLY A 26 6.900 4.104 2.643 1.00 0.00 N ATOM 322 CA GLY A 26 6.897 5.281 1.791 1.00 0.00 C ATOM 323 C GLY A 26 7.527 4.974 0.431 1.00 0.00 C ATOM 324 O GLY A 26 8.042 5.871 -0.236 1.00 0.00 O ATOM 0 H GLY A 26 6.030 3.572 2.639 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.874 5.631 1.651 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.446 6.088 2.277 1.00 0.00 H new ATOM 328 N LEU A 27 7.466 3.704 0.059 1.00 0.00 N ATOM 329 CA LEU A 27 8.024 3.267 -1.210 1.00 0.00 C ATOM 330 C LEU A 27 7.162 2.139 -1.780 1.00 0.00 C ATOM 331 O LEU A 27 6.851 1.176 -1.079 1.00 0.00 O ATOM 332 CB LEU A 27 9.498 2.893 -1.046 1.00 0.00 C ATOM 333 CG LEU A 27 10.382 3.934 -0.357 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.660 3.294 0.189 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.683 5.105 -1.295 1.00 0.00 C ATOM 0 H LEU A 27 7.038 2.963 0.614 1.00 0.00 H new ATOM 0 HA LEU A 27 8.005 4.080 -1.935 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.556 1.964 -0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.913 2.690 -2.033 1.00 0.00 H new ATOM 0 HG LEU A 27 9.834 4.336 0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.270 4.056 0.674 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.400 2.523 0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.222 2.847 -0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.313 5.831 -0.781 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.201 4.738 -2.181 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.749 5.582 -1.593 1.00 0.00 H new ATOM 347 N PRO A 28 6.794 2.297 -3.069 1.00 0.00 N ATOM 348 CA PRO A 28 5.779 1.448 -3.668 1.00 0.00 C ATOM 349 C PRO A 28 6.336 0.053 -3.962 1.00 0.00 C ATOM 350 O PRO A 28 6.735 -0.235 -5.089 1.00 0.00 O ATOM 351 CB PRO A 28 5.336 2.186 -4.920 1.00 0.00 C ATOM 352 CG PRO A 28 6.446 3.177 -5.232 1.00 0.00 C ATOM 353 CD PRO A 28 7.156 3.434 -3.911 1.00 0.00 C ATOM 0 HA PRO A 28 4.932 1.274 -3.005 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.185 1.494 -5.749 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.388 2.699 -4.757 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.135 2.772 -5.974 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.041 4.101 -5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.236 3.498 -4.047 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.835 4.375 -3.465 1.00 0.00 H new ATOM 361 N VAL A 29 6.343 -0.776 -2.928 1.00 0.00 N ATOM 362 CA VAL A 29 6.843 -2.134 -3.061 1.00 0.00 C ATOM 363 C VAL A 29 5.842 -3.106 -2.435 1.00 0.00 C ATOM 364 O VAL A 29 6.229 -4.143 -1.899 1.00 0.00 O ATOM 365 CB VAL A 29 8.241 -2.239 -2.448 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.211 -1.267 -3.124 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.196 -2.007 -0.937 1.00 0.00 C ATOM 0 H VAL A 29 6.010 -0.533 -1.995 1.00 0.00 H new ATOM 0 HA VAL A 29 6.942 -2.403 -4.113 1.00 0.00 H new ATOM 0 HB VAL A 29 8.607 -3.251 -2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.197 -1.362 -2.669 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.277 -1.500 -4.187 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.850 -0.246 -2.998 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.203 -2.087 -0.526 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.799 -1.012 -0.733 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.554 -2.756 -0.473 1.00 0.00 H new