USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 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+ 154:sc= 0.652 (180deg=0.271) USER MOD Single : A 4 SER OG : rot 37:sc= 0.0062 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 -63:sc= 0.802 USER MOD Single : A 19 SER OG : rot 25:sc= 0.667 USER MOD Single : A 21 SER OG : rot 180:sc=-0.00799 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.608 K(o=-0.61,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.068 3.017 -3.285 1.00 0.00 N ATOM 2 CA CYS A 1 4.481 1.626 -3.317 1.00 0.00 C ATOM 3 C CYS A 1 3.732 0.870 -4.405 1.00 0.00 C ATOM 4 O CYS A 1 2.618 1.243 -4.775 1.00 0.00 O ATOM 5 CB CYS A 1 4.245 0.993 -1.958 1.00 0.00 C ATOM 6 SG CYS A 1 4.867 2.010 -0.581 1.00 0.00 S ATOM 0 H3 CYS A 1 4.217 3.402 -2.330 1.00 0.00 H new ATOM 0 HA CYS A 1 5.545 1.575 -3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.177 0.823 -1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.729 0.017 -1.929 1.00 0.00 H new ATOM 11 N ALA A 2 4.346 -0.183 -4.927 1.00 0.00 N ATOM 12 CA ALA A 2 3.735 -0.967 -5.988 1.00 0.00 C ATOM 13 C ALA A 2 2.803 -2.044 -5.441 1.00 0.00 C ATOM 14 O ALA A 2 2.793 -3.170 -5.933 1.00 0.00 O ATOM 15 CB ALA A 2 4.809 -1.586 -6.870 1.00 0.00 C ATOM 0 H ALA A 2 5.265 -0.513 -4.633 1.00 0.00 H new ATOM 0 HA ALA A 2 3.127 -0.290 -6.588 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.338 -2.170 -7.661 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.415 -0.796 -7.314 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.445 -2.235 -6.268 1.00 0.00 H new ATOM 21 N GLU A 3 2.009 -1.687 -4.440 1.00 0.00 N ATOM 22 CA GLU A 3 1.064 -2.624 -3.845 1.00 0.00 C ATOM 23 C GLU A 3 -0.165 -1.896 -3.327 1.00 0.00 C ATOM 24 O GLU A 3 -0.061 -0.865 -2.661 1.00 0.00 O ATOM 25 CB GLU A 3 1.691 -3.408 -2.685 1.00 0.00 C ATOM 26 CG GLU A 3 2.701 -4.466 -3.103 1.00 0.00 C ATOM 27 CD GLU A 3 3.089 -5.372 -1.952 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.486 -4.849 -0.893 1.00 0.00 O ATOM 29 OE2 GLU A 3 3.017 -6.604 -2.096 1.00 0.00 O ATOM 0 H GLU A 3 2.000 -0.756 -4.023 1.00 0.00 H new ATOM 0 HA GLU A 3 0.780 -3.322 -4.632 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.181 -2.704 -2.012 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.894 -3.890 -2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.283 -5.066 -3.911 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.593 -3.979 -3.497 1.00 0.00 H new ATOM 36 N SER A 4 -1.324 -2.458 -3.609 1.00 0.00 N ATOM 37 CA SER A 4 -2.575 -1.900 -3.144 1.00 0.00 C ATOM 38 C SER A 4 -3.102 -2.765 -2.016 1.00 0.00 C ATOM 39 O SER A 4 -3.191 -3.983 -2.153 1.00 0.00 O ATOM 40 CB SER A 4 -3.580 -1.823 -4.285 1.00 0.00 C ATOM 41 OG SER A 4 -3.519 -2.986 -5.093 1.00 0.00 O ATOM 0 H SER A 4 -1.423 -3.309 -4.163 1.00 0.00 H new ATOM 0 HA SER A 4 -2.415 -0.886 -2.778 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.586 -1.708 -3.881 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.378 -0.942 -4.894 1.00 0.00 H new ATOM 0 HG SER A 4 -3.359 -3.770 -4.527 1.00 0.00 H new ATOM 47 N CYS A 5 -3.435 -2.145 -0.903 1.00 0.00 N ATOM 48 CA CYS A 5 -3.928 -2.891 0.247 1.00 0.00 C ATOM 49 C CYS A 5 -5.445 -3.005 0.240 1.00 0.00 C ATOM 50 O CYS A 5 -6.042 -3.448 1.221 1.00 0.00 O ATOM 51 CB CYS A 5 -3.426 -2.260 1.550 1.00 0.00 C ATOM 52 SG CYS A 5 -3.682 -0.462 1.676 1.00 0.00 S ATOM 0 H CYS A 5 -3.376 -1.136 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.533 -3.905 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.927 -2.744 2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.361 -2.469 1.652 1.00 0.00 H new ATOM 57 N VAL A 6 -6.041 -2.610 -0.889 1.00 0.00 N ATOM 58 CA VAL A 6 -7.495 -2.630 -1.106 1.00 0.00 C ATOM 59 C VAL A 6 -8.194 -3.795 -0.402 1.00 0.00 C ATOM 60 O VAL A 6 -9.228 -3.602 0.237 1.00 0.00 O ATOM 61 CB VAL A 6 -7.837 -2.692 -2.613 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.322 -2.453 -2.842 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.011 -1.689 -3.403 1.00 0.00 C ATOM 0 H VAL A 6 -5.520 -2.261 -1.693 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.862 -1.700 -0.673 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.590 -3.692 -2.968 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.538 -2.501 -3.909 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.898 -3.217 -2.320 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.595 -1.469 -2.461 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.272 -1.754 -4.459 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.217 -0.682 -3.040 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.951 -1.911 -3.277 1.00 0.00 H new ATOM 73 N TYR A 7 -7.632 -4.991 -0.518 1.00 0.00 N ATOM 74 CA TYR A 7 -8.215 -6.168 0.114 1.00 0.00 C ATOM 75 C TYR A 7 -7.174 -6.974 0.883 1.00 0.00 C ATOM 76 O TYR A 7 -7.494 -8.019 1.444 1.00 0.00 O ATOM 77 CB TYR A 7 -8.848 -7.082 -0.935 1.00 0.00 C ATOM 78 CG TYR A 7 -10.283 -6.744 -1.288 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.599 -5.580 -1.972 1.00 0.00 C ATOM 80 CD2 TYR A 7 -11.320 -7.604 -0.945 1.00 0.00 C ATOM 81 CE1 TYR A 7 -11.906 -5.276 -2.302 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.630 -7.309 -1.272 1.00 0.00 C ATOM 83 CZ TYR A 7 -12.916 -6.143 -1.949 1.00 0.00 C ATOM 84 OH TYR A 7 -14.220 -5.844 -2.276 1.00 0.00 O ATOM 0 H TYR A 7 -6.776 -5.172 -1.042 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.972 -5.807 0.811 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.246 -7.042 -1.843 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.810 -8.109 -0.572 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.809 -4.899 -2.252 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.098 -8.518 -0.414 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.134 -4.364 -2.834 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.424 -7.988 -0.999 1.00 0.00 H new ATOM 0 HH TYR A 7 -14.810 -6.559 -1.956 1.00 0.00 H new ATOM 94 N ILE A 8 -5.934 -6.501 0.894 1.00 0.00 N ATOM 95 CA ILE A 8 -4.849 -7.216 1.582 1.00 0.00 C ATOM 96 C ILE A 8 -3.727 -6.275 2.000 1.00 0.00 C ATOM 97 O ILE A 8 -3.347 -5.387 1.249 1.00 0.00 O ATOM 98 CB ILE A 8 -4.224 -8.326 0.696 1.00 0.00 C ATOM 99 CG1 ILE A 8 -4.039 -7.830 -0.744 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.058 -9.601 0.732 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.338 -8.823 -1.647 1.00 0.00 C ATOM 0 H ILE A 8 -5.649 -5.633 0.440 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.311 -7.664 2.462 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.242 -8.565 1.103 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.016 -7.596 -1.166 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.468 -6.902 -0.728 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.593 -10.358 0.101 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.117 -9.968 1.756 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.062 -9.390 0.364 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.244 -8.401 -2.648 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.346 -9.039 -1.250 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.918 -9.744 -1.695 1.00 0.00 H new ATOM 113 N PRO A 9 -3.174 -6.472 3.204 1.00 0.00 N ATOM 114 CA PRO A 9 -2.077 -5.646 3.724 1.00 0.00 C ATOM 115 C PRO A 9 -0.813 -5.736 2.865 1.00 0.00 C ATOM 116 O PRO A 9 -0.567 -6.751 2.209 1.00 0.00 O ATOM 117 CB PRO A 9 -1.811 -6.224 5.121 1.00 0.00 C ATOM 118 CG PRO A 9 -3.033 -7.007 5.460 1.00 0.00 C ATOM 119 CD PRO A 9 -3.564 -7.522 4.155 1.00 0.00 C ATOM 0 HA PRO A 9 -2.344 -4.589 3.729 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.924 -6.858 5.122 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.637 -5.431 5.848 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.796 -7.828 6.137 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.771 -6.382 5.963 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.128 -8.486 3.894 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.645 -7.659 4.185 1.00 0.00 H new ATOM 127 N CYS A 10 -0.025 -4.663 2.883 1.00 0.00 N ATOM 128 CA CYS A 10 1.223 -4.582 2.122 1.00 0.00 C ATOM 129 C CYS A 10 2.116 -5.785 2.419 1.00 0.00 C ATOM 130 O CYS A 10 2.304 -6.149 3.581 1.00 0.00 O ATOM 131 CB CYS A 10 1.951 -3.286 2.490 1.00 0.00 C ATOM 132 SG CYS A 10 0.870 -1.819 2.489 1.00 0.00 S ATOM 0 H CYS A 10 -0.232 -3.824 3.425 1.00 0.00 H new ATOM 0 HA CYS A 10 0.991 -4.586 1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.398 -3.398 3.478 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.768 -3.126 1.787 1.00 0.00 H new ATOM 137 N THR A 11 2.653 -6.404 1.377 1.00 0.00 N ATOM 138 CA THR A 11 3.507 -7.565 1.554 1.00 0.00 C ATOM 139 C THR A 11 4.943 -7.270 1.116 1.00 0.00 C ATOM 140 O THR A 11 5.840 -7.152 1.951 1.00 0.00 O ATOM 141 CB THR A 11 2.959 -8.774 0.771 1.00 0.00 C ATOM 142 OG1 THR A 11 1.582 -8.988 1.114 1.00 0.00 O ATOM 143 CG2 THR A 11 3.760 -10.032 1.079 1.00 0.00 C ATOM 0 H THR A 11 2.512 -6.122 0.407 1.00 0.00 H new ATOM 0 HA THR A 11 3.513 -7.806 2.617 1.00 0.00 H new ATOM 0 HB THR A 11 3.046 -8.560 -0.294 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.236 -9.756 0.613 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.353 -10.870 0.514 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.802 -9.878 0.799 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.699 -10.250 2.145 1.00 0.00 H new ATOM 151 N VAL A 12 5.159 -7.128 -0.185 1.00 0.00 N ATOM 152 CA VAL A 12 6.491 -6.836 -0.701 1.00 0.00 C ATOM 153 C VAL A 12 6.967 -5.488 -0.182 1.00 0.00 C ATOM 154 O VAL A 12 8.057 -5.360 0.385 1.00 0.00 O ATOM 155 CB VAL A 12 6.518 -6.797 -2.244 1.00 0.00 C ATOM 156 CG1 VAL A 12 7.946 -6.677 -2.757 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.835 -8.019 -2.835 1.00 0.00 C ATOM 0 H VAL A 12 4.435 -7.209 -0.899 1.00 0.00 H new ATOM 0 HA VAL A 12 7.147 -7.636 -0.359 1.00 0.00 H new ATOM 0 HB VAL A 12 5.964 -5.915 -2.565 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.940 -6.651 -3.847 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.394 -5.760 -2.375 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.528 -7.534 -2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.869 -7.964 -3.923 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.349 -8.920 -2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.796 -8.050 -2.506 1.00 0.00 H new ATOM 167 N THR A 13 6.124 -4.490 -0.369 1.00 0.00 N ATOM 168 CA THR A 13 6.422 -3.142 0.062 1.00 0.00 C ATOM 169 C THR A 13 6.475 -3.035 1.583 1.00 0.00 C ATOM 170 O THR A 13 6.885 -2.010 2.125 1.00 0.00 O ATOM 171 CB THR A 13 5.404 -2.141 -0.511 1.00 0.00 C ATOM 172 OG1 THR A 13 4.091 -2.406 -0.001 1.00 0.00 O ATOM 173 CG2 THR A 13 5.391 -2.213 -2.031 1.00 0.00 C ATOM 0 H THR A 13 5.216 -4.593 -0.823 1.00 0.00 H new ATOM 0 HA THR A 13 7.410 -2.892 -0.325 1.00 0.00 H new ATOM 0 HB THR A 13 5.702 -1.139 -0.204 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.800 -3.295 -0.293 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.666 -1.499 -2.423 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.382 -1.972 -2.415 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.115 -3.220 -2.345 1.00 0.00 H new ATOM 181 N ALA A 14 6.099 -4.104 2.276 1.00 0.00 N ATOM 182 CA ALA A 14 6.151 -4.105 3.726 1.00 0.00 C ATOM 183 C ALA A 14 7.603 -4.085 4.171 1.00 0.00 C ATOM 184 O ALA A 14 7.943 -3.504 5.200 1.00 0.00 O ATOM 185 CB ALA A 14 5.424 -5.306 4.308 1.00 0.00 C ATOM 0 H ALA A 14 5.759 -4.971 1.859 1.00 0.00 H new ATOM 0 HA ALA A 14 5.644 -3.214 4.097 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.483 -5.275 5.396 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.379 -5.283 4.000 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.888 -6.223 3.946 1.00 0.00 H new ATOM 191 N LEU A 15 8.470 -4.691 3.355 1.00 0.00 N ATOM 192 CA LEU A 15 9.900 -4.713 3.646 1.00 0.00 C ATOM 193 C LEU A 15 10.468 -3.326 3.422 1.00 0.00 C ATOM 194 O LEU A 15 11.495 -2.948 3.978 1.00 0.00 O ATOM 195 CB LEU A 15 10.634 -5.732 2.762 1.00 0.00 C ATOM 196 CG LEU A 15 10.440 -7.211 3.129 1.00 0.00 C ATOM 197 CD1 LEU A 15 10.735 -7.442 4.603 1.00 0.00 C ATOM 198 CD2 LEU A 15 9.037 -7.686 2.779 1.00 0.00 C ATOM 0 H LEU A 15 8.206 -5.169 2.494 1.00 0.00 H new ATOM 0 HA LEU A 15 10.043 -5.013 4.684 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.309 -5.589 1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.700 -5.508 2.794 1.00 0.00 H new ATOM 0 HG LEU A 15 11.147 -7.797 2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.592 -8.496 4.842 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.766 -7.158 4.817 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.060 -6.838 5.208 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.930 -8.736 3.050 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.305 -7.093 3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.870 -7.569 1.708 1.00 0.00 H new ATOM 210 N LEU A 16 9.761 -2.578 2.594 1.00 0.00 N ATOM 211 CA LEU A 16 10.132 -1.216 2.252 1.00 0.00 C ATOM 212 C LEU A 16 9.598 -0.248 3.304 1.00 0.00 C ATOM 213 O LEU A 16 9.938 0.936 3.310 1.00 0.00 O ATOM 214 CB LEU A 16 9.574 -0.847 0.870 1.00 0.00 C ATOM 215 CG LEU A 16 10.265 -1.492 -0.342 1.00 0.00 C ATOM 216 CD1 LEU A 16 11.710 -1.031 -0.446 1.00 0.00 C ATOM 217 CD2 LEU A 16 10.196 -3.012 -0.294 1.00 0.00 C ATOM 0 H LEU A 16 8.908 -2.900 2.137 1.00 0.00 H new ATOM 0 HA LEU A 16 11.219 -1.145 2.224 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.518 -1.117 0.845 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.629 0.236 0.758 1.00 0.00 H new ATOM 0 HG LEU A 16 9.726 -1.166 -1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 16 12.180 -1.500 -1.311 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.739 0.053 -0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.248 -1.315 0.458 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.696 -3.427 -1.169 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.689 -3.370 0.610 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.153 -3.329 -0.288 1.00 0.00 H new ATOM 229 N GLY A 17 8.752 -0.767 4.187 1.00 0.00 N ATOM 230 CA GLY A 17 8.166 0.049 5.232 1.00 0.00 C ATOM 231 C GLY A 17 6.958 0.819 4.742 1.00 0.00 C ATOM 232 O GLY A 17 6.688 1.928 5.200 1.00 0.00 O ATOM 0 H GLY A 17 8.461 -1.744 4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.875 -0.587 6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.913 0.748 5.608 1.00 0.00 H new ATOM 236 N CYS A 18 6.231 0.224 3.807 1.00 0.00 N ATOM 237 CA CYS A 18 5.042 0.846 3.242 1.00 0.00 C ATOM 238 C CYS A 18 3.832 0.667 4.148 1.00 0.00 C ATOM 239 O CYS A 18 3.570 -0.430 4.645 1.00 0.00 O ATOM 240 CB CYS A 18 4.740 0.256 1.869 1.00 0.00 C ATOM 241 SG CYS A 18 5.930 0.729 0.576 1.00 0.00 S ATOM 0 H CYS A 18 6.446 -0.695 3.421 1.00 0.00 H new ATOM 0 HA CYS A 18 5.244 1.913 3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.721 -0.831 1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.743 0.571 1.562 1.00 0.00 H new ATOM 246 N SER A 19 3.092 1.744 4.349 1.00 0.00 N ATOM 247 CA SER A 19 1.904 1.706 5.180 1.00 0.00 C ATOM 248 C SER A 19 0.643 1.804 4.323 1.00 0.00 C ATOM 249 O SER A 19 0.627 2.490 3.300 1.00 0.00 O ATOM 250 CB SER A 19 1.951 2.834 6.212 1.00 0.00 C ATOM 251 OG SER A 19 2.386 4.051 5.627 1.00 0.00 O ATOM 0 H SER A 19 3.295 2.658 3.946 1.00 0.00 H new ATOM 0 HA SER A 19 1.876 0.753 5.709 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.962 2.971 6.649 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.623 2.558 7.025 1.00 0.00 H new ATOM 0 HG SER A 19 2.184 4.044 4.668 1.00 0.00 H new ATOM 257 N CYS A 20 -0.405 1.106 4.740 1.00 0.00 N ATOM 258 CA CYS A 20 -1.666 1.110 4.011 1.00 0.00 C ATOM 259 C CYS A 20 -2.415 2.422 4.228 1.00 0.00 C ATOM 260 O CYS A 20 -2.684 2.814 5.363 1.00 0.00 O ATOM 261 CB CYS A 20 -2.536 -0.068 4.460 1.00 0.00 C ATOM 262 SG CYS A 20 -4.155 -0.170 3.627 1.00 0.00 S ATOM 0 H CYS A 20 -0.406 0.529 5.581 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.447 1.010 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.991 -0.995 4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.698 0.005 5.535 1.00 0.00 H new ATOM 267 N SER A 21 -2.749 3.093 3.138 1.00 0.00 N ATOM 268 CA SER A 21 -3.472 4.354 3.192 1.00 0.00 C ATOM 269 C SER A 21 -4.323 4.499 1.936 1.00 0.00 C ATOM 270 O SER A 21 -3.820 4.358 0.831 1.00 0.00 O ATOM 271 CB SER A 21 -2.493 5.526 3.312 1.00 0.00 C ATOM 272 OG SER A 21 -1.684 5.397 4.471 1.00 0.00 O ATOM 0 H SER A 21 -2.527 2.780 2.193 1.00 0.00 H new ATOM 0 HA SER A 21 -4.119 4.361 4.069 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.860 5.568 2.425 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.047 6.464 3.353 1.00 0.00 H new ATOM 0 HG SER A 21 -1.066 6.156 4.525 1.00 0.00 H new ATOM 278 N ASN A 22 -5.616 4.757 2.114 1.00 0.00 N ATOM 279 CA ASN A 22 -6.543 4.900 0.986 1.00 0.00 C ATOM 280 C ASN A 22 -6.551 3.636 0.128 1.00 0.00 C ATOM 281 O ASN A 22 -6.677 3.695 -1.095 1.00 0.00 O ATOM 282 CB ASN A 22 -6.190 6.121 0.129 1.00 0.00 C ATOM 283 CG ASN A 22 -6.562 7.431 0.799 1.00 0.00 C ATOM 284 OD1 ASN A 22 -6.122 7.724 1.908 1.00 0.00 O ATOM 285 ND2 ASN A 22 -7.377 8.230 0.126 1.00 0.00 N ATOM 0 H ASN A 22 -6.050 4.872 3.030 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.542 5.050 1.396 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.121 6.116 -0.082 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.704 6.048 -0.829 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.660 9.124 0.527 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.721 7.951 -0.793 1.00 0.00 H new ATOM 292 N ARG A 23 -6.417 2.495 0.802 1.00 0.00 N ATOM 293 CA ARG A 23 -6.404 1.173 0.166 1.00 0.00 C ATOM 294 C ARG A 23 -5.189 0.970 -0.745 1.00 0.00 C ATOM 295 O ARG A 23 -5.175 0.075 -1.589 1.00 0.00 O ATOM 296 CB ARG A 23 -7.702 0.924 -0.613 1.00 0.00 C ATOM 297 CG ARG A 23 -8.942 0.832 0.268 1.00 0.00 C ATOM 298 CD ARG A 23 -8.800 -0.246 1.339 1.00 0.00 C ATOM 299 NE ARG A 23 -10.003 -0.364 2.171 1.00 0.00 N ATOM 300 CZ ARG A 23 -11.153 -0.914 1.763 1.00 0.00 C ATOM 301 NH1 ARG A 23 -11.234 -1.497 0.572 1.00 0.00 N ATOM 302 NH2 ARG A 23 -12.211 -0.914 2.569 1.00 0.00 N ATOM 0 H ARG A 23 -6.313 2.459 1.816 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.329 0.443 0.972 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.841 1.728 -1.336 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.602 -0.001 -1.181 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.121 1.796 0.744 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.812 0.616 -0.352 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.595 -1.204 0.862 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.944 -0.015 1.973 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.960 -0.003 3.124 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.417 -1.527 -0.038 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.113 -1.914 0.267 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.145 -0.495 3.497 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.088 -1.333 2.259 1.00 0.00 H new ATOM 316 N VAL A 24 -4.151 1.762 -0.543 1.00 0.00 N ATOM 317 CA VAL A 24 -2.931 1.629 -1.323 1.00 0.00 C ATOM 318 C VAL A 24 -1.721 1.856 -0.419 1.00 0.00 C ATOM 319 O VAL A 24 -1.770 2.662 0.507 1.00 0.00 O ATOM 320 CB VAL A 24 -2.910 2.591 -2.539 1.00 0.00 C ATOM 321 CG1 VAL A 24 -2.978 4.047 -2.102 1.00 0.00 C ATOM 322 CG2 VAL A 24 -1.686 2.343 -3.410 1.00 0.00 C ATOM 0 H VAL A 24 -4.127 2.505 0.155 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.892 0.618 -1.727 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.799 2.384 -3.134 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.961 4.692 -2.981 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.899 4.217 -1.545 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.122 4.277 -1.467 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.696 3.031 -4.256 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.782 2.504 -2.822 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.702 1.317 -3.777 1.00 0.00 H new ATOM 332 N CYS A 25 -0.656 1.114 -0.653 1.00 0.00 N ATOM 333 CA CYS A 25 0.533 1.231 0.173 1.00 0.00 C ATOM 334 C CYS A 25 1.360 2.450 -0.217 1.00 0.00 C ATOM 335 O CYS A 25 1.764 2.600 -1.371 1.00 0.00 O ATOM 336 CB CYS A 25 1.364 -0.046 0.072 1.00 0.00 C ATOM 337 SG CYS A 25 0.435 -1.547 0.526 1.00 0.00 S ATOM 0 H CYS A 25 -0.588 0.427 -1.404 1.00 0.00 H new ATOM 0 HA CYS A 25 0.221 1.367 1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.734 -0.151 -0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.236 0.044 0.720 1.00 0.00 H new ATOM 342 N TYR A 26 1.604 3.309 0.760 1.00 0.00 N ATOM 343 CA TYR A 26 2.382 4.524 0.566 1.00 0.00 C ATOM 344 C TYR A 26 3.250 4.775 1.785 1.00 0.00 C ATOM 345 O TYR A 26 2.877 4.421 2.905 1.00 0.00 O ATOM 346 CB TYR A 26 1.478 5.746 0.357 1.00 0.00 C ATOM 347 CG TYR A 26 1.149 6.070 -1.087 1.00 0.00 C ATOM 348 CD1 TYR A 26 0.437 5.186 -1.885 1.00 0.00 C ATOM 349 CD2 TYR A 26 1.540 7.282 -1.642 1.00 0.00 C ATOM 350 CE1 TYR A 26 0.130 5.497 -3.195 1.00 0.00 C ATOM 351 CE2 TYR A 26 1.233 7.602 -2.949 1.00 0.00 C ATOM 352 CZ TYR A 26 0.529 6.706 -3.722 1.00 0.00 C ATOM 353 OH TYR A 26 0.220 7.019 -5.026 1.00 0.00 O ATOM 0 H TYR A 26 1.267 3.183 1.714 1.00 0.00 H new ATOM 0 HA TYR A 26 2.995 4.383 -0.324 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.545 5.584 0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.960 6.615 0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.118 4.239 -1.475 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.094 7.987 -1.040 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.421 4.795 -3.804 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.543 8.550 -3.363 1.00 0.00 H new ATOM 0 HH TYR A 26 0.573 7.908 -5.241 1.00 0.00 H new ATOM 363 N ASN A 27 4.397 5.389 1.566 1.00 0.00 N ATOM 364 CA ASN A 27 5.324 5.703 2.658 1.00 0.00 C ATOM 365 C ASN A 27 6.272 6.810 2.212 1.00 0.00 C ATOM 366 O ASN A 27 7.487 6.643 2.138 1.00 0.00 O ATOM 367 CB ASN A 27 6.085 4.444 3.121 1.00 0.00 C ATOM 368 CG ASN A 27 7.058 3.886 2.094 1.00 0.00 C ATOM 369 OD1 ASN A 27 6.795 3.896 0.895 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.178 3.363 2.570 1.00 0.00 N ATOM 0 H ASN A 27 4.717 5.684 0.644 1.00 0.00 H new ATOM 0 HA ASN A 27 4.759 6.059 3.520 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.634 4.680 4.033 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.361 3.670 3.376 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.859 2.949 1.933 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.360 3.374 3.574 1.00 0.00 H new ATOM 377 N GLY A 28 5.680 7.939 1.855 1.00 0.00 N ATOM 378 CA GLY A 28 6.452 9.056 1.348 1.00 0.00 C ATOM 379 C GLY A 28 6.540 8.938 -0.152 1.00 0.00 C ATOM 380 O GLY A 28 6.359 9.904 -0.889 1.00 0.00 O ATOM 0 H GLY A 28 4.675 8.103 1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.981 9.999 1.626 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.450 9.056 1.787 1.00 0.00 H new ATOM 384 N ILE A 29 6.762 7.710 -0.583 1.00 0.00 N ATOM 385 CA ILE A 29 6.823 7.362 -1.983 1.00 0.00 C ATOM 386 C ILE A 29 5.718 6.352 -2.269 1.00 0.00 C ATOM 387 O ILE A 29 5.278 5.639 -1.355 1.00 0.00 O ATOM 388 CB ILE A 29 8.194 6.762 -2.376 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.527 5.552 -1.495 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.284 7.821 -2.274 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.806 4.843 -1.887 1.00 0.00 C ATOM 0 H ILE A 29 6.907 6.917 0.042 1.00 0.00 H new ATOM 0 HA ILE A 29 6.690 8.268 -2.574 1.00 0.00 H new ATOM 0 HB ILE A 29 8.140 6.423 -3.410 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.608 5.880 -0.459 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.701 4.843 -1.541 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.243 7.384 -2.553 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.052 8.648 -2.946 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.338 8.190 -1.250 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.974 3.999 -1.218 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.723 4.483 -2.912 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.644 5.536 -1.813 1.00 0.00 H new ATOM 403 N PRO A 30 5.224 6.287 -3.511 1.00 0.00 N ATOM 404 CA PRO A 30 4.159 5.362 -3.879 1.00 0.00 C ATOM 405 C PRO A 30 4.681 3.936 -4.010 1.00 0.00 C ATOM 406 O PRO A 30 5.629 3.677 -4.753 1.00 0.00 O ATOM 407 CB PRO A 30 3.666 5.883 -5.240 1.00 0.00 C ATOM 408 CG PRO A 30 4.393 7.169 -5.478 1.00 0.00 C ATOM 409 CD PRO A 30 5.643 7.108 -4.650 1.00 0.00 C ATOM 0 HA PRO A 30 3.371 5.323 -3.127 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.876 5.164 -6.032 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.588 6.041 -5.230 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.632 7.290 -6.534 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.778 8.022 -5.191 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.470 6.654 -5.196 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.972 8.099 -4.338 1.00 0.00 H new TER 417 PRO A 30