USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 41:sc= 0.0207 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 160:sc= -0.579 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc=-0.00501 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 26 TYR OH : rot -66:sc= 1.03 USER MOD Single : A 27 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.084 2.880 -3.296 1.00 0.00 N ATOM 2 CA CYS A 1 4.501 1.513 -3.548 1.00 0.00 C ATOM 3 C CYS A 1 3.610 0.866 -4.594 1.00 0.00 C ATOM 4 O CYS A 1 2.516 1.352 -4.879 1.00 0.00 O ATOM 5 CB CYS A 1 4.495 0.694 -2.264 1.00 0.00 C ATOM 6 SG CYS A 1 5.982 0.921 -1.225 1.00 0.00 S ATOM 0 H3 CYS A 1 4.705 3.306 -2.578 1.00 0.00 H new ATOM 0 HA CYS A 1 5.522 1.538 -3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.614 0.960 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.402 -0.361 -2.520 1.00 0.00 H new ATOM 11 N ALA A 2 4.085 -0.227 -5.169 1.00 0.00 N ATOM 12 CA ALA A 2 3.336 -0.930 -6.198 1.00 0.00 C ATOM 13 C ALA A 2 2.439 -2.005 -5.602 1.00 0.00 C ATOM 14 O ALA A 2 2.413 -3.138 -6.076 1.00 0.00 O ATOM 15 CB ALA A 2 4.286 -1.530 -7.225 1.00 0.00 C ATOM 0 H ALA A 2 4.986 -0.647 -4.941 1.00 0.00 H new ATOM 0 HA ALA A 2 2.691 -0.206 -6.696 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.712 -2.053 -7.990 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.869 -0.735 -7.690 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.958 -2.232 -6.732 1.00 0.00 H new ATOM 21 N GLU A 3 1.698 -1.639 -4.567 1.00 0.00 N ATOM 22 CA GLU A 3 0.794 -2.569 -3.912 1.00 0.00 C ATOM 23 C GLU A 3 -0.446 -1.855 -3.402 1.00 0.00 C ATOM 24 O GLU A 3 -0.361 -0.778 -2.805 1.00 0.00 O ATOM 25 CB GLU A 3 1.472 -3.275 -2.734 1.00 0.00 C ATOM 26 CG GLU A 3 2.413 -4.400 -3.129 1.00 0.00 C ATOM 27 CD GLU A 3 2.874 -5.207 -1.931 1.00 0.00 C ATOM 28 OE1 GLU A 3 2.025 -5.779 -1.226 1.00 0.00 O ATOM 29 OE2 GLU A 3 4.092 -5.252 -1.675 1.00 0.00 O ATOM 0 H GLU A 3 1.706 -0.703 -4.163 1.00 0.00 H new ATOM 0 HA GLU A 3 0.510 -3.310 -4.659 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.030 -2.537 -2.158 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.702 -3.677 -2.076 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.912 -5.059 -3.838 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.281 -3.983 -3.640 1.00 0.00 H new ATOM 36 N SER A 4 -1.587 -2.481 -3.609 1.00 0.00 N ATOM 37 CA SER A 4 -2.845 -1.947 -3.137 1.00 0.00 C ATOM 38 C SER A 4 -3.338 -2.821 -2.004 1.00 0.00 C ATOM 39 O SER A 4 -3.482 -4.033 -2.162 1.00 0.00 O ATOM 40 CB SER A 4 -3.867 -1.893 -4.262 1.00 0.00 C ATOM 41 OG SER A 4 -3.815 -3.067 -5.056 1.00 0.00 O ATOM 0 H SER A 4 -1.667 -3.368 -4.106 1.00 0.00 H new ATOM 0 HA SER A 4 -2.702 -0.927 -2.781 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.867 -1.777 -3.844 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.679 -1.019 -4.886 1.00 0.00 H new ATOM 0 HG SER A 4 -3.704 -3.849 -4.476 1.00 0.00 H new ATOM 47 N CYS A 5 -3.567 -2.213 -0.864 1.00 0.00 N ATOM 48 CA CYS A 5 -4.009 -2.955 0.306 1.00 0.00 C ATOM 49 C CYS A 5 -5.522 -3.115 0.350 1.00 0.00 C ATOM 50 O CYS A 5 -6.055 -3.679 1.302 1.00 0.00 O ATOM 51 CB CYS A 5 -3.489 -2.291 1.582 1.00 0.00 C ATOM 52 SG CYS A 5 -3.860 -0.512 1.711 1.00 0.00 S ATOM 0 H CYS A 5 -3.457 -1.210 -0.716 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.590 -3.959 0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.918 -2.802 2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.409 -2.429 1.635 1.00 0.00 H new ATOM 57 N VAL A 6 -6.187 -2.618 -0.698 1.00 0.00 N ATOM 58 CA VAL A 6 -7.650 -2.667 -0.840 1.00 0.00 C ATOM 59 C VAL A 6 -8.271 -3.938 -0.249 1.00 0.00 C ATOM 60 O VAL A 6 -9.279 -3.870 0.454 1.00 0.00 O ATOM 61 CB VAL A 6 -8.072 -2.573 -2.325 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.566 -2.314 -2.447 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.282 -1.495 -3.052 1.00 0.00 C ATOM 0 H VAL A 6 -5.720 -2.164 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.020 -1.808 -0.281 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.850 -3.531 -2.796 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.840 -2.252 -3.500 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.116 -3.129 -1.977 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.814 -1.375 -1.952 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.600 -1.451 -4.094 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.461 -0.530 -2.577 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.219 -1.730 -3.006 1.00 0.00 H new ATOM 73 N TYR A 7 -7.678 -5.088 -0.544 1.00 0.00 N ATOM 74 CA TYR A 7 -8.196 -6.357 -0.043 1.00 0.00 C ATOM 75 C TYR A 7 -7.134 -7.161 0.702 1.00 0.00 C ATOM 76 O TYR A 7 -7.431 -8.228 1.235 1.00 0.00 O ATOM 77 CB TYR A 7 -8.729 -7.208 -1.196 1.00 0.00 C ATOM 78 CG TYR A 7 -10.172 -6.934 -1.568 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.578 -5.682 -2.009 1.00 0.00 C ATOM 80 CD2 TYR A 7 -11.127 -7.940 -1.486 1.00 0.00 C ATOM 81 CE1 TYR A 7 -11.893 -5.437 -2.354 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.444 -7.704 -1.831 1.00 0.00 C ATOM 83 CZ TYR A 7 -12.822 -6.451 -2.263 1.00 0.00 C ATOM 84 OH TYR A 7 -14.133 -6.212 -2.607 1.00 0.00 O ATOM 0 H TYR A 7 -6.843 -5.170 -1.124 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.998 -6.113 0.653 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.104 -7.041 -2.073 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.630 -8.260 -0.930 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.853 -4.885 -2.084 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.835 -8.923 -1.147 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.192 -4.456 -2.693 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.174 -8.497 -1.762 1.00 0.00 H new ATOM 0 HH TYR A 7 -14.657 -7.031 -2.487 1.00 0.00 H new ATOM 94 N ILE A 8 -5.902 -6.664 0.728 1.00 0.00 N ATOM 95 CA ILE A 8 -4.801 -7.372 1.396 1.00 0.00 C ATOM 96 C ILE A 8 -3.690 -6.419 1.807 1.00 0.00 C ATOM 97 O ILE A 8 -3.322 -5.528 1.054 1.00 0.00 O ATOM 98 CB ILE A 8 -4.170 -8.468 0.494 1.00 0.00 C ATOM 99 CG1 ILE A 8 -4.025 -7.965 -0.948 1.00 0.00 C ATOM 100 CG2 ILE A 8 -4.973 -9.762 0.544 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.322 -8.940 -1.868 1.00 0.00 C ATOM 0 H ILE A 8 -5.635 -5.778 0.298 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.247 -7.836 2.276 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.175 -8.687 0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.016 -7.751 -1.349 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.474 -7.025 -0.941 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.503 -10.507 -0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.002 -10.133 1.569 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.989 -9.573 0.198 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.258 -8.514 -2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.318 -9.136 -1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.884 -9.873 -1.906 1.00 0.00 H new ATOM 113 N PRO A 9 -3.135 -6.605 3.013 1.00 0.00 N ATOM 114 CA PRO A 9 -2.049 -5.764 3.524 1.00 0.00 C ATOM 115 C PRO A 9 -0.784 -5.856 2.673 1.00 0.00 C ATOM 116 O PRO A 9 -0.512 -6.884 2.050 1.00 0.00 O ATOM 117 CB PRO A 9 -1.784 -6.311 4.928 1.00 0.00 C ATOM 118 CG PRO A 9 -2.361 -7.685 4.931 1.00 0.00 C ATOM 119 CD PRO A 9 -3.513 -7.658 3.968 1.00 0.00 C ATOM 0 HA PRO A 9 -2.326 -4.710 3.511 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.716 -6.332 5.147 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.253 -5.686 5.688 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.616 -8.420 4.627 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.695 -7.965 5.930 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.646 -8.620 3.473 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.452 -7.426 4.471 1.00 0.00 H new ATOM 127 N CYS A 10 -0.023 -4.769 2.662 1.00 0.00 N ATOM 128 CA CYS A 10 1.222 -4.687 1.901 1.00 0.00 C ATOM 129 C CYS A 10 2.175 -5.801 2.318 1.00 0.00 C ATOM 130 O CYS A 10 2.361 -6.048 3.511 1.00 0.00 O ATOM 131 CB CYS A 10 1.876 -3.329 2.145 1.00 0.00 C ATOM 132 SG CYS A 10 0.694 -1.941 2.142 1.00 0.00 S ATOM 0 H CYS A 10 -0.249 -3.919 3.179 1.00 0.00 H new ATOM 0 HA CYS A 10 0.998 -4.801 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.395 -3.352 3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.630 -3.155 1.378 1.00 0.00 H new ATOM 137 N THR A 11 2.760 -6.482 1.345 1.00 0.00 N ATOM 138 CA THR A 11 3.670 -7.575 1.643 1.00 0.00 C ATOM 139 C THR A 11 5.117 -7.243 1.269 1.00 0.00 C ATOM 140 O THR A 11 5.964 -7.054 2.145 1.00 0.00 O ATOM 141 CB THR A 11 3.230 -8.861 0.917 1.00 0.00 C ATOM 142 OG1 THR A 11 1.845 -9.119 1.185 1.00 0.00 O ATOM 143 CG2 THR A 11 4.064 -10.053 1.363 1.00 0.00 C ATOM 0 H THR A 11 2.622 -6.299 0.351 1.00 0.00 H new ATOM 0 HA THR A 11 3.631 -7.732 2.721 1.00 0.00 H new ATOM 0 HB THR A 11 3.379 -8.716 -0.153 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.569 -9.936 0.720 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.732 -10.947 0.835 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.114 -9.867 1.138 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.944 -10.200 2.436 1.00 0.00 H new ATOM 151 N VAL A 12 5.404 -7.160 -0.025 1.00 0.00 N ATOM 152 CA VAL A 12 6.757 -6.856 -0.486 1.00 0.00 C ATOM 153 C VAL A 12 7.170 -5.478 -0.011 1.00 0.00 C ATOM 154 O VAL A 12 8.214 -5.288 0.617 1.00 0.00 O ATOM 155 CB VAL A 12 6.859 -6.884 -2.027 1.00 0.00 C ATOM 156 CG1 VAL A 12 8.313 -6.935 -2.469 1.00 0.00 C ATOM 157 CG2 VAL A 12 6.071 -8.045 -2.611 1.00 0.00 C ATOM 0 H VAL A 12 4.723 -7.298 -0.772 1.00 0.00 H new ATOM 0 HA VAL A 12 7.414 -7.621 -0.073 1.00 0.00 H new ATOM 0 HB VAL A 12 6.419 -5.962 -2.409 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.362 -6.954 -3.558 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.837 -6.054 -2.098 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.784 -7.833 -2.069 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.163 -8.037 -3.697 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.463 -8.984 -2.220 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.021 -7.948 -2.335 1.00 0.00 H new ATOM 167 N THR A 13 6.319 -4.528 -0.320 1.00 0.00 N ATOM 168 CA THR A 13 6.517 -3.143 0.031 1.00 0.00 C ATOM 169 C THR A 13 6.474 -2.924 1.542 1.00 0.00 C ATOM 170 O THR A 13 6.812 -1.843 2.028 1.00 0.00 O ATOM 171 CB THR A 13 5.463 -2.282 -0.673 1.00 0.00 C ATOM 172 OG1 THR A 13 4.148 -2.727 -0.316 1.00 0.00 O ATOM 173 CG2 THR A 13 5.638 -2.375 -2.182 1.00 0.00 C ATOM 0 H THR A 13 5.454 -4.700 -0.832 1.00 0.00 H new ATOM 0 HA THR A 13 7.511 -2.846 -0.303 1.00 0.00 H new ATOM 0 HB THR A 13 5.590 -1.246 -0.359 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.502 -2.011 -0.491 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.885 -1.760 -2.674 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.632 -2.020 -2.456 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.523 -3.412 -2.498 1.00 0.00 H new ATOM 181 N ALA A 14 6.098 -3.961 2.286 1.00 0.00 N ATOM 182 CA ALA A 14 6.060 -3.868 3.735 1.00 0.00 C ATOM 183 C ALA A 14 7.480 -3.795 4.263 1.00 0.00 C ATOM 184 O ALA A 14 7.746 -3.166 5.284 1.00 0.00 O ATOM 185 CB ALA A 14 5.317 -5.044 4.346 1.00 0.00 C ATOM 0 H ALA A 14 5.818 -4.867 1.909 1.00 0.00 H new ATOM 0 HA ALA A 14 5.519 -2.965 4.018 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.307 -4.944 5.431 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.293 -5.060 3.974 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.818 -5.973 4.072 1.00 0.00 H new ATOM 191 N LEU A 15 8.400 -4.416 3.525 1.00 0.00 N ATOM 192 CA LEU A 15 9.809 -4.404 3.890 1.00 0.00 C ATOM 193 C LEU A 15 10.360 -3.010 3.667 1.00 0.00 C ATOM 194 O LEU A 15 11.332 -2.591 4.289 1.00 0.00 O ATOM 195 CB LEU A 15 10.589 -5.425 3.058 1.00 0.00 C ATOM 196 CG LEU A 15 10.104 -6.871 3.179 1.00 0.00 C ATOM 197 CD1 LEU A 15 10.894 -7.777 2.247 1.00 0.00 C ATOM 198 CD2 LEU A 15 10.219 -7.356 4.617 1.00 0.00 C ATOM 0 H LEU A 15 8.191 -4.933 2.671 1.00 0.00 H new ATOM 0 HA LEU A 15 9.915 -4.677 4.940 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.540 -5.129 2.010 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.638 -5.385 3.352 1.00 0.00 H new ATOM 0 HG LEU A 15 9.054 -6.906 2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.536 -8.802 2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.762 -7.444 1.218 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.951 -7.735 2.509 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.869 -8.386 4.683 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.260 -7.305 4.936 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.610 -6.724 5.264 1.00 0.00 H new ATOM 210 N LEU A 16 9.700 -2.301 2.767 1.00 0.00 N ATOM 211 CA LEU A 16 10.067 -0.938 2.425 1.00 0.00 C ATOM 212 C LEU A 16 9.510 0.019 3.467 1.00 0.00 C ATOM 213 O LEU A 16 9.985 1.143 3.617 1.00 0.00 O ATOM 214 CB LEU A 16 9.532 -0.563 1.036 1.00 0.00 C ATOM 215 CG LEU A 16 10.204 -1.245 -0.169 1.00 0.00 C ATOM 216 CD1 LEU A 16 11.662 -0.829 -0.276 1.00 0.00 C ATOM 217 CD2 LEU A 16 10.092 -2.762 -0.103 1.00 0.00 C ATOM 0 H LEU A 16 8.894 -2.655 2.252 1.00 0.00 H new ATOM 0 HA LEU A 16 11.154 -0.865 2.407 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.467 -0.794 1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.628 0.516 0.914 1.00 0.00 H new ATOM 0 HG LEU A 16 9.673 -0.915 -1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 16 12.119 -1.322 -1.134 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.724 0.252 -0.403 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.190 -1.118 0.632 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.580 -3.201 -0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.575 -3.123 0.805 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.041 -3.049 -0.093 1.00 0.00 H new ATOM 229 N GLY A 17 8.491 -0.445 4.179 1.00 0.00 N ATOM 230 CA GLY A 17 7.863 0.363 5.202 1.00 0.00 C ATOM 231 C GLY A 17 6.570 0.993 4.728 1.00 0.00 C ATOM 232 O GLY A 17 5.981 1.815 5.430 1.00 0.00 O ATOM 0 H GLY A 17 8.087 -1.374 4.063 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.663 -0.255 6.077 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.552 1.147 5.516 1.00 0.00 H new ATOM 236 N CYS A 18 6.112 0.603 3.541 1.00 0.00 N ATOM 237 CA CYS A 18 4.868 1.142 3.004 1.00 0.00 C ATOM 238 C CYS A 18 3.675 0.689 3.824 1.00 0.00 C ATOM 239 O CYS A 18 3.406 -0.506 3.963 1.00 0.00 O ATOM 240 CB CYS A 18 4.681 0.771 1.535 1.00 0.00 C ATOM 241 SG CYS A 18 5.355 2.004 0.370 1.00 0.00 S ATOM 0 H CYS A 18 6.578 -0.076 2.940 1.00 0.00 H new ATOM 0 HA CYS A 18 4.935 2.228 3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.160 -0.190 1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.617 0.641 1.336 1.00 0.00 H new ATOM 246 N SER A 19 2.970 1.663 4.366 1.00 0.00 N ATOM 247 CA SER A 19 1.802 1.409 5.181 1.00 0.00 C ATOM 248 C SER A 19 0.532 1.573 4.357 1.00 0.00 C ATOM 249 O SER A 19 0.507 2.326 3.382 1.00 0.00 O ATOM 250 CB SER A 19 1.791 2.357 6.378 1.00 0.00 C ATOM 251 OG SER A 19 2.992 2.241 7.123 1.00 0.00 O ATOM 0 H SER A 19 3.192 2.652 4.253 1.00 0.00 H new ATOM 0 HA SER A 19 1.840 0.382 5.545 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.669 3.384 6.033 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.938 2.132 7.018 1.00 0.00 H new ATOM 0 HG SER A 19 2.966 2.858 7.884 1.00 0.00 H new ATOM 257 N CYS A 20 -0.515 0.862 4.748 1.00 0.00 N ATOM 258 CA CYS A 20 -1.784 0.930 4.047 1.00 0.00 C ATOM 259 C CYS A 20 -2.463 2.271 4.303 1.00 0.00 C ATOM 260 O CYS A 20 -2.732 2.634 5.448 1.00 0.00 O ATOM 261 CB CYS A 20 -2.698 -0.213 4.497 1.00 0.00 C ATOM 262 SG CYS A 20 -4.322 -0.250 3.669 1.00 0.00 S ATOM 0 H CYS A 20 -0.509 0.231 5.549 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.594 0.833 2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.190 -1.160 4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.854 -0.135 5.573 1.00 0.00 H new ATOM 267 N SER A 21 -2.733 3.003 3.237 1.00 0.00 N ATOM 268 CA SER A 21 -3.378 4.300 3.334 1.00 0.00 C ATOM 269 C SER A 21 -4.207 4.545 2.082 1.00 0.00 C ATOM 270 O SER A 21 -3.686 4.501 0.976 1.00 0.00 O ATOM 271 CB SER A 21 -2.333 5.407 3.505 1.00 0.00 C ATOM 272 OG SER A 21 -1.551 5.193 4.670 1.00 0.00 O ATOM 0 H SER A 21 -2.512 2.717 2.283 1.00 0.00 H new ATOM 0 HA SER A 21 -4.031 4.311 4.207 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.685 5.439 2.629 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.830 6.375 3.569 1.00 0.00 H new ATOM 0 HG SER A 21 -0.890 5.911 4.757 1.00 0.00 H new ATOM 278 N ASN A 22 -5.501 4.780 2.264 1.00 0.00 N ATOM 279 CA ASN A 22 -6.416 5.013 1.143 1.00 0.00 C ATOM 280 C ASN A 22 -6.436 3.815 0.198 1.00 0.00 C ATOM 281 O ASN A 22 -6.553 3.964 -1.015 1.00 0.00 O ATOM 282 CB ASN A 22 -6.042 6.281 0.371 1.00 0.00 C ATOM 283 CG ASN A 22 -6.206 7.537 1.200 1.00 0.00 C ATOM 284 OD1 ASN A 22 -7.280 7.803 1.738 1.00 0.00 O ATOM 285 ND2 ASN A 22 -5.143 8.318 1.311 1.00 0.00 N ATOM 0 H ASN A 22 -5.946 4.815 3.181 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.413 5.148 1.561 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.008 6.205 0.034 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.664 6.355 -0.521 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.196 9.177 1.859 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.271 8.061 0.849 1.00 0.00 H new ATOM 292 N ARG A 23 -6.325 2.628 0.789 1.00 0.00 N ATOM 293 CA ARG A 23 -6.330 1.355 0.057 1.00 0.00 C ATOM 294 C ARG A 23 -5.070 1.155 -0.793 1.00 0.00 C ATOM 295 O ARG A 23 -5.004 0.226 -1.597 1.00 0.00 O ATOM 296 CB ARG A 23 -7.580 1.212 -0.824 1.00 0.00 C ATOM 297 CG ARG A 23 -8.850 0.863 -0.058 1.00 0.00 C ATOM 298 CD ARG A 23 -9.420 2.060 0.686 1.00 0.00 C ATOM 299 NE ARG A 23 -10.590 1.698 1.489 1.00 0.00 N ATOM 300 CZ ARG A 23 -11.331 2.574 2.169 1.00 0.00 C ATOM 301 NH1 ARG A 23 -11.042 3.873 2.121 1.00 0.00 N ATOM 302 NH2 ARG A 23 -12.367 2.153 2.890 1.00 0.00 N ATOM 0 H ARG A 23 -6.228 2.517 1.798 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.344 0.576 0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.740 2.146 -1.362 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.397 0.440 -1.572 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.597 0.480 -0.753 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.636 0.064 0.652 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.652 2.484 1.334 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.696 2.834 -0.030 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.855 0.714 1.531 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.253 4.200 1.563 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.610 4.541 2.642 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.595 1.159 2.923 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.933 2.824 3.410 1.00 0.00 H new ATOM 316 N VAL A 24 -4.061 1.993 -0.592 1.00 0.00 N ATOM 317 CA VAL A 24 -2.809 1.864 -1.329 1.00 0.00 C ATOM 318 C VAL A 24 -1.625 1.962 -0.374 1.00 0.00 C ATOM 319 O VAL A 24 -1.689 2.652 0.642 1.00 0.00 O ATOM 320 CB VAL A 24 -2.659 2.918 -2.457 1.00 0.00 C ATOM 321 CG1 VAL A 24 -3.698 2.694 -3.547 1.00 0.00 C ATOM 322 CG2 VAL A 24 -2.759 4.335 -1.912 1.00 0.00 C ATOM 0 H VAL A 24 -4.084 2.767 0.072 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.827 0.884 -1.805 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.667 2.795 -2.891 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.574 3.445 -4.328 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.568 1.700 -3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.697 2.777 -3.120 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.650 5.048 -2.729 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.730 4.474 -1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.969 4.499 -1.179 1.00 0.00 H new ATOM 332 N CYS A 25 -0.556 1.251 -0.686 1.00 0.00 N ATOM 333 CA CYS A 25 0.628 1.254 0.157 1.00 0.00 C ATOM 334 C CYS A 25 1.472 2.499 -0.116 1.00 0.00 C ATOM 335 O CYS A 25 1.876 2.751 -1.254 1.00 0.00 O ATOM 336 CB CYS A 25 1.426 -0.023 -0.086 1.00 0.00 C ATOM 337 SG CYS A 25 0.445 -1.536 0.171 1.00 0.00 S ATOM 0 H CYS A 25 -0.483 0.664 -1.517 1.00 0.00 H new ATOM 0 HA CYS A 25 0.330 1.282 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.811 -0.015 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.288 -0.038 0.581 1.00 0.00 H new ATOM 342 N TYR A 26 1.713 3.287 0.927 1.00 0.00 N ATOM 343 CA TYR A 26 2.475 4.520 0.789 1.00 0.00 C ATOM 344 C TYR A 26 3.457 4.702 1.941 1.00 0.00 C ATOM 345 O TYR A 26 3.160 4.367 3.089 1.00 0.00 O ATOM 346 CB TYR A 26 1.510 5.708 0.734 1.00 0.00 C ATOM 347 CG TYR A 26 2.160 7.030 0.395 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.736 7.241 -0.850 1.00 0.00 C ATOM 349 CD2 TYR A 26 2.193 8.068 1.317 1.00 0.00 C ATOM 350 CE1 TYR A 26 3.327 8.449 -1.167 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.783 9.278 1.008 1.00 0.00 C ATOM 352 CZ TYR A 26 3.348 9.463 -0.235 1.00 0.00 C ATOM 353 OH TYR A 26 3.937 10.667 -0.546 1.00 0.00 O ATOM 0 H TYR A 26 1.391 3.093 1.875 1.00 0.00 H new ATOM 0 HA TYR A 26 3.052 4.465 -0.134 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.737 5.498 -0.005 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.012 5.800 1.699 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.722 6.448 -1.583 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.750 7.927 2.292 1.00 0.00 H new ATOM 0 HE1 TYR A 26 3.770 8.597 -2.141 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.801 10.075 1.737 1.00 0.00 H new ATOM 0 HH TYR A 26 4.900 10.537 -0.674 1.00 0.00 H new ATOM 363 N ASN A 27 4.623 5.241 1.613 1.00 0.00 N ATOM 364 CA ASN A 27 5.681 5.499 2.593 1.00 0.00 C ATOM 365 C ASN A 27 6.646 6.516 2.010 1.00 0.00 C ATOM 366 O ASN A 27 7.746 6.182 1.568 1.00 0.00 O ATOM 367 CB ASN A 27 6.398 4.198 2.975 1.00 0.00 C ATOM 368 CG ASN A 27 7.653 4.408 3.802 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.648 5.131 4.797 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.732 3.754 3.399 1.00 0.00 N ATOM 0 H ASN A 27 4.867 5.514 0.661 1.00 0.00 H new ATOM 0 HA ASN A 27 5.247 5.903 3.508 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.708 3.565 3.533 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.660 3.658 2.065 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.605 3.839 3.920 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.690 3.165 2.567 1.00 0.00 H new ATOM 377 N GLY A 28 6.187 7.759 1.938 1.00 0.00 N ATOM 378 CA GLY A 28 6.980 8.817 1.336 1.00 0.00 C ATOM 379 C GLY A 28 6.858 8.743 -0.168 1.00 0.00 C ATOM 380 O GLY A 28 6.545 9.725 -0.839 1.00 0.00 O ATOM 0 H GLY A 28 5.276 8.056 2.287 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.639 9.789 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.024 8.717 1.632 1.00 0.00 H new ATOM 384 N ILE A 29 7.051 7.540 -0.673 1.00 0.00 N ATOM 385 CA ILE A 29 6.923 7.237 -2.077 1.00 0.00 C ATOM 386 C ILE A 29 5.814 6.209 -2.242 1.00 0.00 C ATOM 387 O ILE A 29 5.540 5.427 -1.317 1.00 0.00 O ATOM 388 CB ILE A 29 8.237 6.692 -2.679 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.715 5.457 -1.903 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.308 7.775 -2.682 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.934 4.790 -2.506 1.00 0.00 C ATOM 0 H ILE A 29 7.306 6.733 -0.104 1.00 0.00 H new ATOM 0 HA ILE A 29 6.687 8.157 -2.611 1.00 0.00 H new ATOM 0 HB ILE A 29 8.048 6.393 -3.710 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.942 5.749 -0.878 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.902 4.732 -1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.228 7.376 -3.109 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.968 8.621 -3.279 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.495 8.104 -1.660 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.212 3.926 -1.903 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.706 4.466 -3.521 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.762 5.498 -2.529 1.00 0.00 H new ATOM 403 N PRO A 30 5.140 6.208 -3.393 1.00 0.00 N ATOM 404 CA PRO A 30 4.053 5.277 -3.656 1.00 0.00 C ATOM 405 C PRO A 30 4.571 3.885 -4.005 1.00 0.00 C ATOM 406 O PRO A 30 5.398 3.726 -4.905 1.00 0.00 O ATOM 407 CB PRO A 30 3.332 5.907 -4.847 1.00 0.00 C ATOM 408 CG PRO A 30 4.376 6.697 -5.561 1.00 0.00 C ATOM 409 CD PRO A 30 5.379 7.126 -4.522 1.00 0.00 C ATOM 0 HA PRO A 30 3.409 5.131 -2.789 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.903 5.144 -5.496 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.511 6.545 -4.518 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.854 6.097 -6.335 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.936 7.563 -6.055 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.400 7.043 -4.895 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.230 8.165 -4.229 1.00 0.00 H new TER 417 PRO A 30