USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 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 USER MOD Set 1.2: A 23 THR OG1 : rot 82:sc= -2.11! USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0 (180deg=-0.119) USER MOD Single : A 4 THR OG1 : rot 33:sc= 0.13 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.989 USER MOD Single : A 11 ASN : amide:sc= -0.179 K(o=-0.18,f=-1.1) USER MOD Single : A 12 THR OG1 : rot 77:sc= 0.466 USER MOD Single : A 18 SER OG : rot -66:sc= 1.25 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.961! F(o=-1.5,f=-0.96!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.614 -2.796 -2.472 1.00 0.00 N ATOM 2 CA CYS A 1 3.522 -3.613 -1.970 1.00 0.00 C ATOM 3 C CYS A 1 2.900 -4.362 -3.150 1.00 0.00 C ATOM 4 O CYS A 1 2.820 -5.589 -3.139 1.00 0.00 O ATOM 5 CB CYS A 1 2.488 -2.775 -1.217 1.00 0.00 C ATOM 6 SG CYS A 1 3.092 -2.028 0.341 1.00 0.00 S ATOM 0 H3 CYS A 1 5.253 -2.552 -1.689 1.00 0.00 H new ATOM 0 HA CYS A 1 3.906 -4.332 -1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.139 -1.978 -1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.626 -3.403 -0.992 1.00 0.00 H new ATOM 11 N GLY A 2 2.475 -3.591 -4.141 1.00 0.00 N ATOM 12 CA GLY A 2 1.863 -4.166 -5.326 1.00 0.00 C ATOM 13 C GLY A 2 0.337 -4.168 -5.209 1.00 0.00 C ATOM 14 O GLY A 2 -0.365 -4.350 -6.202 1.00 0.00 O ATOM 0 H GLY A 2 2.543 -2.573 -4.147 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.163 -3.598 -6.207 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.222 -5.186 -5.467 1.00 0.00 H new ATOM 18 N GLU A 3 -0.131 -3.963 -3.986 1.00 0.00 N ATOM 19 CA GLU A 3 -1.560 -3.939 -3.726 1.00 0.00 C ATOM 20 C GLU A 3 -2.119 -2.534 -3.963 1.00 0.00 C ATOM 21 O GLU A 3 -1.368 -1.560 -3.992 1.00 0.00 O ATOM 22 CB GLU A 3 -1.867 -4.420 -2.307 1.00 0.00 C ATOM 23 CG GLU A 3 -3.236 -5.100 -2.243 1.00 0.00 C ATOM 24 CD GLU A 3 -3.517 -5.635 -0.837 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.629 -6.339 -0.309 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.613 -5.327 -0.321 1.00 0.00 O ATOM 0 H GLU A 3 0.455 -3.812 -3.165 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.048 -4.624 -4.419 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.095 -5.117 -1.980 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.844 -3.574 -1.620 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.012 -4.390 -2.528 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.273 -5.919 -2.962 1.00 0.00 H new ATOM 33 N THR A 4 -3.432 -2.474 -4.125 1.00 0.00 N ATOM 34 CA THR A 4 -4.100 -1.205 -4.358 1.00 0.00 C ATOM 35 C THR A 4 -5.104 -0.917 -3.239 1.00 0.00 C ATOM 36 O THR A 4 -5.897 -1.783 -2.875 1.00 0.00 O ATOM 37 CB THR A 4 -4.737 -1.254 -5.748 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.566 -2.412 -5.709 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.719 -1.560 -6.848 1.00 0.00 C ATOM 0 H THR A 4 -4.052 -3.284 -4.100 1.00 0.00 H new ATOM 0 HA THR A 4 -3.392 -0.376 -4.338 1.00 0.00 H new ATOM 0 HB THR A 4 -5.223 -0.301 -5.959 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.917 -2.532 -4.802 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.223 -1.583 -7.814 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.951 -0.787 -6.858 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.257 -2.528 -6.657 1.00 0.00 H new ATOM 47 N CYS A 5 -5.036 0.302 -2.726 1.00 0.00 N ATOM 48 CA CYS A 5 -5.928 0.715 -1.656 1.00 0.00 C ATOM 49 C CYS A 5 -7.032 1.585 -2.260 1.00 0.00 C ATOM 50 O CYS A 5 -7.291 2.688 -1.781 1.00 0.00 O ATOM 51 CB CYS A 5 -5.175 1.442 -0.540 1.00 0.00 C ATOM 52 SG CYS A 5 -4.686 3.159 -0.937 1.00 0.00 S ATOM 0 H CYS A 5 -4.377 1.018 -3.031 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.373 -0.164 -1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.800 1.454 0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.279 0.872 -0.294 1.00 0.00 H new ATOM 57 N VAL A 6 -7.654 1.056 -3.304 1.00 0.00 N ATOM 58 CA VAL A 6 -8.724 1.771 -3.979 1.00 0.00 C ATOM 59 C VAL A 6 -9.848 2.057 -2.982 1.00 0.00 C ATOM 60 O VAL A 6 -10.621 2.996 -3.165 1.00 0.00 O ATOM 61 CB VAL A 6 -9.194 0.978 -5.200 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.602 1.405 -5.622 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.207 1.119 -6.360 1.00 0.00 C ATOM 0 H VAL A 6 -7.437 0.141 -3.699 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.367 2.732 -4.350 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.233 -0.075 -4.921 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.912 0.826 -6.492 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.297 1.228 -4.801 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.600 2.466 -5.874 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.566 0.545 -7.215 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.120 2.169 -6.638 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.231 0.743 -6.055 1.00 0.00 H new ATOM 73 N GLY A 7 -9.903 1.230 -1.948 1.00 0.00 N ATOM 74 CA GLY A 7 -10.920 1.383 -0.922 1.00 0.00 C ATOM 75 C GLY A 7 -10.478 2.387 0.144 1.00 0.00 C ATOM 76 O GLY A 7 -11.306 3.085 0.727 1.00 0.00 O ATOM 0 H GLY A 7 -9.260 0.452 -1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.853 1.717 -1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.120 0.418 -0.457 1.00 0.00 H new ATOM 80 N GLY A 8 -9.163 2.382 0.399 1.00 0.00 N ATOM 81 CA GLY A 8 -8.601 3.319 1.356 1.00 0.00 C ATOM 82 C GLY A 8 -7.810 2.587 2.442 1.00 0.00 C ATOM 83 O GLY A 8 -7.522 3.155 3.494 1.00 0.00 O ATOM 0 H GLY A 8 -8.489 1.752 -0.037 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.950 4.024 0.840 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.401 3.900 1.814 1.00 0.00 H new ATOM 87 N THR A 9 -7.482 1.337 2.149 1.00 0.00 N ATOM 88 CA THR A 9 -6.731 0.521 3.087 1.00 0.00 C ATOM 89 C THR A 9 -5.873 -0.500 2.338 1.00 0.00 C ATOM 90 O THR A 9 -6.159 -0.833 1.189 1.00 0.00 O ATOM 91 CB THR A 9 -7.724 -0.117 4.060 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.680 0.911 4.304 1.00 0.00 O ATOM 93 CG2 THR A 9 -7.108 -0.387 5.434 1.00 0.00 C ATOM 0 H THR A 9 -7.723 0.870 1.275 1.00 0.00 H new ATOM 0 HA THR A 9 -6.031 1.125 3.664 1.00 0.00 H new ATOM 0 HB THR A 9 -8.094 -1.052 3.639 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.363 0.582 4.925 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.856 -0.840 6.085 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.262 -1.065 5.326 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.767 0.552 5.871 1.00 0.00 H new ATOM 101 N CYS A 10 -4.837 -0.968 3.019 1.00 0.00 N ATOM 102 CA CYS A 10 -3.935 -1.945 2.432 1.00 0.00 C ATOM 103 C CYS A 10 -3.988 -3.218 3.279 1.00 0.00 C ATOM 104 O CYS A 10 -4.125 -3.150 4.500 1.00 0.00 O ATOM 105 CB CYS A 10 -2.511 -1.399 2.310 1.00 0.00 C ATOM 106 SG CYS A 10 -2.329 0.024 1.173 1.00 0.00 S ATOM 0 H CYS A 10 -4.602 -0.689 3.972 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.254 -2.173 1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.165 -1.102 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.857 -2.202 1.972 1.00 0.00 H new ATOM 111 N ASN A 11 -3.876 -4.349 2.598 1.00 0.00 N ATOM 112 CA ASN A 11 -3.909 -5.635 3.273 1.00 0.00 C ATOM 113 C ASN A 11 -2.486 -6.035 3.670 1.00 0.00 C ATOM 114 O ASN A 11 -2.231 -6.367 4.826 1.00 0.00 O ATOM 115 CB ASN A 11 -4.468 -6.724 2.356 1.00 0.00 C ATOM 116 CG ASN A 11 -5.992 -6.638 2.267 1.00 0.00 C ATOM 117 OD1 ASN A 11 -6.678 -6.314 3.222 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.483 -6.944 1.069 1.00 0.00 N ATOM 0 H ASN A 11 -3.762 -4.401 1.586 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.549 -5.539 4.150 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.036 -6.623 1.360 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.177 -7.705 2.732 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.490 -6.915 0.908 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.853 -7.207 0.312 1.00 0.00 H new ATOM 125 N THR A 12 -1.598 -5.990 2.688 1.00 0.00 N ATOM 126 CA THR A 12 -0.208 -6.343 2.920 1.00 0.00 C ATOM 127 C THR A 12 0.333 -5.603 4.145 1.00 0.00 C ATOM 128 O THR A 12 -0.008 -4.444 4.376 1.00 0.00 O ATOM 129 CB THR A 12 0.575 -6.049 1.639 1.00 0.00 C ATOM 130 OG1 THR A 12 0.109 -7.029 0.715 1.00 0.00 O ATOM 131 CG2 THR A 12 2.068 -6.353 1.782 1.00 0.00 C ATOM 0 H THR A 12 -1.814 -5.714 1.730 1.00 0.00 H new ATOM 0 HA THR A 12 -0.102 -7.404 3.147 1.00 0.00 H new ATOM 0 HB THR A 12 0.442 -5.002 1.365 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.778 -6.773 0.386 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.577 -6.127 0.845 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.489 -5.742 2.580 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.203 -7.407 2.023 1.00 0.00 H new ATOM 139 N PRO A 13 1.184 -6.317 4.914 1.00 0.00 N ATOM 140 CA PRO A 13 1.578 -5.847 6.230 1.00 0.00 C ATOM 141 C PRO A 13 2.584 -4.698 6.124 1.00 0.00 C ATOM 142 O PRO A 13 3.562 -4.791 5.384 1.00 0.00 O ATOM 143 CB PRO A 13 2.146 -7.070 6.932 1.00 0.00 C ATOM 144 CG PRO A 13 2.489 -8.058 5.829 1.00 0.00 C ATOM 145 CD PRO A 13 1.597 -7.693 4.652 1.00 0.00 C ATOM 0 HA PRO A 13 0.743 -5.432 6.795 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.030 -6.811 7.514 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.421 -7.495 7.626 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.542 -7.990 5.557 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.309 -9.083 6.153 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.135 -7.772 3.707 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.737 -8.359 4.585 1.00 0.00 H new ATOM 153 N GLY A 14 2.308 -3.641 6.873 1.00 0.00 N ATOM 154 CA GLY A 14 3.176 -2.476 6.872 1.00 0.00 C ATOM 155 C GLY A 14 3.007 -1.667 5.584 1.00 0.00 C ATOM 156 O GLY A 14 3.824 -0.798 5.281 1.00 0.00 O ATOM 0 H GLY A 14 1.495 -3.567 7.485 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.948 -1.848 7.733 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.214 -2.792 6.974 1.00 0.00 H new ATOM 160 N CYS A 15 1.943 -1.982 4.861 1.00 0.00 N ATOM 161 CA CYS A 15 1.656 -1.295 3.613 1.00 0.00 C ATOM 162 C CYS A 15 0.652 -0.177 3.899 1.00 0.00 C ATOM 163 O CYS A 15 -0.409 -0.422 4.471 1.00 0.00 O ATOM 164 CB CYS A 15 1.146 -2.260 2.541 1.00 0.00 C ATOM 165 SG CYS A 15 2.417 -3.380 1.848 1.00 0.00 S ATOM 0 H CYS A 15 1.269 -2.704 5.115 1.00 0.00 H new ATOM 0 HA CYS A 15 2.574 -0.863 3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.344 -2.863 2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.711 -1.680 1.727 1.00 0.00 H new ATOM 170 N THR A 16 1.022 1.027 3.488 1.00 0.00 N ATOM 171 CA THR A 16 0.167 2.183 3.693 1.00 0.00 C ATOM 172 C THR A 16 -0.701 2.430 2.457 1.00 0.00 C ATOM 173 O THR A 16 -0.366 1.986 1.360 1.00 0.00 O ATOM 174 CB THR A 16 1.059 3.372 4.057 1.00 0.00 C ATOM 175 OG1 THR A 16 1.757 3.665 2.849 1.00 0.00 O ATOM 176 CG2 THR A 16 2.165 2.994 5.044 1.00 0.00 C ATOM 0 H THR A 16 1.903 1.227 3.014 1.00 0.00 H new ATOM 0 HA THR A 16 -0.531 2.019 4.514 1.00 0.00 H new ATOM 0 HB THR A 16 0.448 4.167 4.484 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.357 4.426 2.994 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.768 3.873 5.269 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.718 2.616 5.964 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.797 2.223 4.604 1.00 0.00 H new ATOM 184 N CYS A 17 -1.799 3.138 2.677 1.00 0.00 N ATOM 185 CA CYS A 17 -2.717 3.450 1.595 1.00 0.00 C ATOM 186 C CYS A 17 -2.180 4.670 0.845 1.00 0.00 C ATOM 187 O CYS A 17 -2.432 5.807 1.241 1.00 0.00 O ATOM 188 CB CYS A 17 -4.141 3.677 2.109 1.00 0.00 C ATOM 189 SG CYS A 17 -5.359 4.129 0.821 1.00 0.00 S ATOM 0 H CYS A 17 -2.074 3.504 3.588 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.778 2.603 0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.481 2.770 2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.119 4.466 2.861 1.00 0.00 H new ATOM 194 N SER A 18 -1.449 4.392 -0.225 1.00 0.00 N ATOM 195 CA SER A 18 -0.979 5.449 -1.104 1.00 0.00 C ATOM 196 C SER A 18 -1.869 5.531 -2.346 1.00 0.00 C ATOM 197 O SER A 18 -1.416 5.265 -3.458 1.00 0.00 O ATOM 198 CB SER A 18 0.478 5.220 -1.510 1.00 0.00 C ATOM 199 OG SER A 18 0.809 5.897 -2.720 1.00 0.00 O ATOM 0 H SER A 18 -1.171 3.451 -0.503 1.00 0.00 H new ATOM 0 HA SER A 18 -1.033 6.394 -0.563 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.135 5.564 -0.711 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.657 4.152 -1.632 1.00 0.00 H new ATOM 0 HG SER A 18 0.310 5.500 -3.464 1.00 0.00 H new ATOM 205 N TRP A 19 -3.120 5.901 -2.115 1.00 0.00 N ATOM 206 CA TRP A 19 -4.111 5.896 -3.178 1.00 0.00 C ATOM 207 C TRP A 19 -3.419 6.334 -4.470 1.00 0.00 C ATOM 208 O TRP A 19 -2.493 7.142 -4.440 1.00 0.00 O ATOM 209 CB TRP A 19 -5.309 6.775 -2.814 1.00 0.00 C ATOM 210 CG TRP A 19 -6.664 6.153 -3.158 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.408 5.329 -2.407 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.411 6.339 -4.379 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.575 4.972 -3.052 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.576 5.606 -4.289 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.111 7.102 -5.521 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.536 5.563 -5.308 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.080 7.048 -6.531 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.258 6.315 -6.456 1.00 0.00 C ATOM 0 H TRP A 19 -3.470 6.206 -1.207 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.518 4.895 -3.322 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.279 6.988 -1.745 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.217 7.730 -3.332 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.129 4.987 -1.421 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.302 4.357 -2.688 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.206 7.683 -5.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.441 4.982 -5.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.899 7.616 -7.431 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.956 6.325 -7.280 1.00 0.00 H new ATOM 229 N PRO A 20 -3.909 5.766 -5.605 1.00 0.00 N ATOM 230 CA PRO A 20 -4.880 4.687 -5.542 1.00 0.00 C ATOM 231 C PRO A 20 -4.213 3.372 -5.131 1.00 0.00 C ATOM 232 O PRO A 20 -4.894 2.405 -4.795 1.00 0.00 O ATOM 233 CB PRO A 20 -5.496 4.631 -6.931 1.00 0.00 C ATOM 234 CG PRO A 20 -4.528 5.363 -7.846 1.00 0.00 C ATOM 235 CD PRO A 20 -3.553 6.135 -6.972 1.00 0.00 C ATOM 0 HA PRO A 20 -5.647 4.855 -4.786 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.636 3.600 -7.255 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.478 5.104 -6.942 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.994 4.656 -8.481 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.067 6.041 -8.508 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.521 5.868 -7.198 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.646 7.210 -7.129 1.00 0.00 H new ATOM 243 N VAL A 21 -2.889 3.380 -5.171 1.00 0.00 N ATOM 244 CA VAL A 21 -2.126 2.164 -4.944 1.00 0.00 C ATOM 245 C VAL A 21 -1.648 2.131 -3.491 1.00 0.00 C ATOM 246 O VAL A 21 -1.915 3.056 -2.725 1.00 0.00 O ATOM 247 CB VAL A 21 -0.980 2.069 -5.953 1.00 0.00 C ATOM 248 CG1 VAL A 21 -1.501 2.180 -7.387 1.00 0.00 C ATOM 249 CG2 VAL A 21 0.086 3.131 -5.673 1.00 0.00 C ATOM 0 H VAL A 21 -2.325 4.209 -5.357 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.752 1.285 -5.100 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.515 1.089 -5.841 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.666 2.109 -8.084 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.206 1.371 -7.582 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.003 3.138 -7.518 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.889 3.042 -6.404 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.361 4.123 -5.744 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.490 2.986 -4.671 1.00 0.00 H new ATOM 259 N CYS A 22 -0.950 1.056 -3.156 1.00 0.00 N ATOM 260 CA CYS A 22 -0.432 0.891 -1.808 1.00 0.00 C ATOM 261 C CYS A 22 1.058 1.237 -1.820 1.00 0.00 C ATOM 262 O CYS A 22 1.659 1.373 -2.885 1.00 0.00 O ATOM 263 CB CYS A 22 -0.685 -0.521 -1.274 1.00 0.00 C ATOM 264 SG CYS A 22 -2.407 -0.843 -0.744 1.00 0.00 S ATOM 0 H CYS A 22 -0.731 0.291 -3.794 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.955 1.565 -1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.417 -1.240 -2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.020 -0.699 -0.429 1.00 0.00 H new ATOM 269 N THR A 23 1.611 1.372 -0.623 1.00 0.00 N ATOM 270 CA THR A 23 3.020 1.700 -0.483 1.00 0.00 C ATOM 271 C THR A 23 3.599 1.039 0.769 1.00 0.00 C ATOM 272 O THR A 23 2.856 0.531 1.607 1.00 0.00 O ATOM 273 CB THR A 23 3.152 3.225 -0.482 1.00 0.00 C ATOM 274 OG1 THR A 23 1.928 3.679 0.090 1.00 0.00 O ATOM 275 CG2 THR A 23 3.145 3.814 -1.894 1.00 0.00 C ATOM 0 H THR A 23 1.109 1.260 0.258 1.00 0.00 H new ATOM 0 HA THR A 23 3.603 1.309 -1.317 1.00 0.00 H new ATOM 0 HB THR A 23 4.074 3.509 0.025 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.984 3.627 1.067 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.241 4.898 -1.836 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.980 3.405 -2.463 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.209 3.559 -2.390 1.00 0.00 H new ATOM 283 N ARG A 24 4.921 1.068 0.857 1.00 0.00 N ATOM 284 CA ARG A 24 5.609 0.478 1.993 1.00 0.00 C ATOM 285 C ARG A 24 6.802 1.345 2.399 1.00 0.00 C ATOM 286 O ARG A 24 7.717 1.560 1.605 1.00 0.00 O ATOM 287 CB ARG A 24 6.100 -0.934 1.667 1.00 0.00 C ATOM 288 CG ARG A 24 7.162 -1.390 2.668 1.00 0.00 C ATOM 289 CD ARG A 24 7.262 -2.916 2.706 1.00 0.00 C ATOM 290 NE ARG A 24 8.659 -3.339 2.463 1.00 0.00 N ATOM 291 CZ ARG A 24 9.154 -4.534 2.812 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.368 -5.432 3.421 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.434 -4.831 2.552 1.00 0.00 N ATOM 0 H ARG A 24 5.534 1.491 0.160 1.00 0.00 H new ATOM 0 HA ARG A 24 4.899 0.421 2.818 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.259 -1.628 1.682 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.513 -0.955 0.658 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.129 -0.966 2.396 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.916 -1.013 3.661 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.925 -3.287 3.674 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.606 -3.350 1.952 1.00 0.00 H new ATOM 0 HE ARG A 24 9.285 -2.679 2.001 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.393 -5.206 3.619 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.744 -6.342 3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.032 -4.147 2.088 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.811 -5.741 2.818 1.00 0.00 H new ATOM 307 N ASN A 25 6.755 1.819 3.636 1.00 0.00 N ATOM 308 CA ASN A 25 7.821 2.657 4.157 1.00 0.00 C ATOM 309 C ASN A 25 7.978 3.889 3.264 1.00 0.00 C ATOM 310 O ASN A 25 9.041 4.508 3.235 1.00 0.00 O ATOM 311 CB ASN A 25 9.155 1.908 4.169 1.00 0.00 C ATOM 312 CG ASN A 25 10.204 2.669 4.982 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.329 2.243 6.236 1.00 0.00 O flip ATOM 314 ND2 ASN A 25 10.856 3.582 4.503 1.00 0.00 N flip ATOM 0 H ASN A 25 5.995 1.638 4.292 1.00 0.00 H new ATOM 0 HA ASN A 25 7.559 2.942 5.176 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.014 0.913 4.592 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.509 1.773 3.147 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.710 3.859 3.532 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.548 4.069 5.073 1.00 0.00 H new ATOM 321 N GLY A 26 6.904 4.209 2.556 1.00 0.00 N ATOM 322 CA GLY A 26 6.910 5.356 1.665 1.00 0.00 C ATOM 323 C GLY A 26 7.543 5.000 0.318 1.00 0.00 C ATOM 324 O GLY A 26 8.029 5.877 -0.395 1.00 0.00 O ATOM 0 H GLY A 26 6.024 3.694 2.582 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.889 5.706 1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.462 6.176 2.125 1.00 0.00 H new ATOM 328 N LEU A 27 7.518 3.712 0.010 1.00 0.00 N ATOM 329 CA LEU A 27 8.083 3.229 -1.238 1.00 0.00 C ATOM 330 C LEU A 27 7.223 2.082 -1.773 1.00 0.00 C ATOM 331 O LEU A 27 6.917 1.139 -1.045 1.00 0.00 O ATOM 332 CB LEU A 27 9.556 2.859 -1.052 1.00 0.00 C ATOM 333 CG LEU A 27 10.423 3.897 -0.337 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.706 3.261 0.203 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.715 5.090 -1.250 1.00 0.00 C ATOM 0 H LEU A 27 7.115 2.987 0.604 1.00 0.00 H new ATOM 0 HA LEU A 27 8.069 4.016 -1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.608 1.925 -0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.989 2.667 -2.034 1.00 0.00 H new ATOM 0 HG LEU A 27 9.866 4.276 0.520 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.304 4.020 0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.451 2.472 0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.278 2.837 -0.623 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.333 5.813 -0.718 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.243 4.747 -2.140 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.777 5.561 -1.544 1.00 0.00 H new ATOM 347 N PRO A 28 6.851 2.203 -3.065 1.00 0.00 N ATOM 348 CA PRO A 28 5.837 1.333 -3.637 1.00 0.00 C ATOM 349 C PRO A 28 6.396 -0.068 -3.892 1.00 0.00 C ATOM 350 O PRO A 28 6.796 -0.386 -5.011 1.00 0.00 O ATOM 351 CB PRO A 28 5.387 2.035 -4.908 1.00 0.00 C ATOM 352 CG PRO A 28 6.494 3.019 -5.251 1.00 0.00 C ATOM 353 CD PRO A 28 7.206 3.316 -3.941 1.00 0.00 C ATOM 0 HA PRO A 28 4.993 1.174 -2.966 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.235 1.320 -5.717 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.439 2.551 -4.755 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.182 2.594 -5.982 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.086 3.930 -5.689 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.285 3.380 -4.082 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.882 4.269 -3.522 1.00 0.00 H new ATOM 361 N VAL A 29 6.407 -0.868 -2.836 1.00 0.00 N ATOM 362 CA VAL A 29 6.910 -2.227 -2.932 1.00 0.00 C ATOM 363 C VAL A 29 5.873 -3.193 -2.356 1.00 0.00 C ATOM 364 O VAL A 29 6.225 -4.249 -1.833 1.00 0.00 O ATOM 365 CB VAL A 29 8.272 -2.331 -2.241 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.311 -1.456 -2.943 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.162 -1.970 -0.758 1.00 0.00 C ATOM 0 H VAL A 29 6.075 -0.601 -1.909 1.00 0.00 H new ATOM 0 HA VAL A 29 7.067 -2.503 -3.975 1.00 0.00 H new ATOM 0 HB VAL A 29 8.605 -3.366 -2.310 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.269 -1.548 -2.432 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.419 -1.779 -3.978 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.986 -0.416 -2.920 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.143 -2.052 -0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.796 -0.948 -0.658 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.468 -2.653 -0.268 1.00 0.00 H new