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 180:sc= 0 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 -53:sc= 1.02 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 26 TYR OH : rot -111:sc= 0.539 USER MOD Single : A 27 ASN : amide:sc= -1.48 K(o=-1.5,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.201 2.825 -3.447 1.00 0.00 N ATOM 2 CA CYS A 1 4.631 1.446 -3.621 1.00 0.00 C ATOM 3 C CYS A 1 3.803 0.751 -4.693 1.00 0.00 C ATOM 4 O CYS A 1 2.732 1.225 -5.071 1.00 0.00 O ATOM 5 CB CYS A 1 4.529 0.671 -2.318 1.00 0.00 C ATOM 6 SG CYS A 1 5.930 0.922 -1.180 1.00 0.00 S ATOM 0 H3 CYS A 1 4.779 3.279 -2.711 1.00 0.00 H new ATOM 0 HA CYS A 1 5.675 1.468 -3.935 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.608 0.958 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.449 -0.392 -2.547 1.00 0.00 H new ATOM 11 N ALA A 2 4.307 -0.375 -5.178 1.00 0.00 N ATOM 12 CA ALA A 2 3.621 -1.135 -6.214 1.00 0.00 C ATOM 13 C ALA A 2 2.690 -2.182 -5.615 1.00 0.00 C ATOM 14 O ALA A 2 2.621 -3.313 -6.094 1.00 0.00 O ATOM 15 CB ALA A 2 4.634 -1.785 -7.146 1.00 0.00 C ATOM 0 H ALA A 2 5.190 -0.783 -4.870 1.00 0.00 H new ATOM 0 HA ALA A 2 3.007 -0.442 -6.789 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.109 -2.350 -7.916 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.245 -1.013 -7.615 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.274 -2.457 -6.575 1.00 0.00 H new ATOM 21 N GLU A 3 1.968 -1.790 -4.578 1.00 0.00 N ATOM 22 CA GLU A 3 1.027 -2.677 -3.910 1.00 0.00 C ATOM 23 C GLU A 3 -0.138 -1.875 -3.354 1.00 0.00 C ATOM 24 O GLU A 3 0.018 -0.715 -2.966 1.00 0.00 O ATOM 25 CB GLU A 3 1.686 -3.450 -2.757 1.00 0.00 C ATOM 26 CG GLU A 3 2.594 -4.597 -3.182 1.00 0.00 C ATOM 27 CD GLU A 3 2.990 -5.484 -2.010 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.420 -4.944 -0.969 1.00 0.00 O ATOM 29 OE2 GLU A 3 2.895 -6.717 -2.126 1.00 0.00 O ATOM 0 H GLU A 3 2.016 -0.854 -4.177 1.00 0.00 H new ATOM 0 HA GLU A 3 0.678 -3.394 -4.653 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.268 -2.750 -2.157 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.902 -3.848 -2.112 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.087 -5.199 -3.936 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.492 -4.193 -3.649 1.00 0.00 H new ATOM 36 N SER A 4 -1.291 -2.509 -3.288 1.00 0.00 N ATOM 37 CA SER A 4 -2.477 -1.885 -2.745 1.00 0.00 C ATOM 38 C SER A 4 -3.087 -2.827 -1.726 1.00 0.00 C ATOM 39 O SER A 4 -3.262 -4.014 -1.997 1.00 0.00 O ATOM 40 CB SER A 4 -3.473 -1.549 -3.852 1.00 0.00 C ATOM 41 OG SER A 4 -3.508 -2.569 -4.837 1.00 0.00 O ATOM 0 H SER A 4 -1.431 -3.467 -3.608 1.00 0.00 H new ATOM 0 HA SER A 4 -2.212 -0.945 -2.261 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.467 -1.419 -3.424 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.199 -0.601 -4.316 1.00 0.00 H new ATOM 0 HG SER A 4 -4.155 -2.329 -5.533 1.00 0.00 H new ATOM 47 N CYS A 5 -3.384 -2.311 -0.550 1.00 0.00 N ATOM 48 CA CYS A 5 -3.942 -3.143 0.502 1.00 0.00 C ATOM 49 C CYS A 5 -5.444 -3.315 0.349 1.00 0.00 C ATOM 50 O CYS A 5 -6.063 -4.051 1.114 1.00 0.00 O ATOM 51 CB CYS A 5 -3.577 -2.595 1.882 1.00 0.00 C ATOM 52 SG CYS A 5 -3.798 -0.800 2.062 1.00 0.00 S ATOM 0 H CYS A 5 -3.251 -1.331 -0.299 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.499 -4.134 0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.185 -3.100 2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.537 -2.844 2.094 1.00 0.00 H new ATOM 57 N VAL A 6 -6.005 -2.640 -0.660 1.00 0.00 N ATOM 58 CA VAL A 6 -7.440 -2.688 -0.967 1.00 0.00 C ATOM 59 C VAL A 6 -8.038 -4.081 -0.753 1.00 0.00 C ATOM 60 O VAL A 6 -9.113 -4.215 -0.166 1.00 0.00 O ATOM 61 CB VAL A 6 -7.712 -2.260 -2.430 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.204 -2.209 -2.718 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.070 -0.916 -2.735 1.00 0.00 C ATOM 0 H VAL A 6 -5.473 -2.041 -1.291 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.916 -1.992 -0.277 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.263 -3.011 -3.080 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.365 -1.906 -3.753 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.640 -3.195 -2.557 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.679 -1.490 -2.051 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.277 -0.640 -3.769 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.480 -0.157 -2.068 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.992 -0.986 -2.587 1.00 0.00 H new ATOM 73 N TYR A 7 -7.346 -5.103 -1.235 1.00 0.00 N ATOM 74 CA TYR A 7 -7.821 -6.475 -1.101 1.00 0.00 C ATOM 75 C TYR A 7 -7.037 -7.262 -0.050 1.00 0.00 C ATOM 76 O TYR A 7 -7.536 -8.254 0.472 1.00 0.00 O ATOM 77 CB TYR A 7 -7.734 -7.209 -2.443 1.00 0.00 C ATOM 78 CG TYR A 7 -8.693 -6.696 -3.498 1.00 0.00 C ATOM 79 CD1 TYR A 7 -8.492 -5.469 -4.116 1.00 0.00 C ATOM 80 CD2 TYR A 7 -9.795 -7.450 -3.881 1.00 0.00 C ATOM 81 CE1 TYR A 7 -9.363 -5.005 -5.082 1.00 0.00 C ATOM 82 CE2 TYR A 7 -10.670 -6.994 -4.848 1.00 0.00 C ATOM 83 CZ TYR A 7 -10.450 -5.771 -5.444 1.00 0.00 C ATOM 84 OH TYR A 7 -11.320 -5.312 -6.405 1.00 0.00 O ATOM 0 H TYR A 7 -6.455 -5.010 -1.722 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.859 -6.414 -0.776 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.716 -7.127 -2.823 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.928 -8.269 -2.277 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.640 -4.867 -3.836 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.971 -8.408 -3.415 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.193 -4.047 -5.551 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.522 -7.593 -5.135 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.031 -5.972 -6.544 1.00 0.00 H new ATOM 94 N ILE A 8 -5.813 -6.823 0.241 1.00 0.00 N ATOM 95 CA ILE A 8 -4.944 -7.502 1.214 1.00 0.00 C ATOM 96 C ILE A 8 -3.818 -6.583 1.664 1.00 0.00 C ATOM 97 O ILE A 8 -3.299 -5.807 0.870 1.00 0.00 O ATOM 98 CB ILE A 8 -4.293 -8.792 0.639 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.910 -8.595 -0.834 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.199 -10.003 0.817 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.175 -9.775 -1.436 1.00 0.00 C ATOM 0 H ILE A 8 -5.395 -5.995 -0.184 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.590 -7.771 2.050 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.381 -8.986 1.204 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.814 -8.408 -1.413 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.285 -7.706 -0.922 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.712 -10.886 0.404 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.393 -10.159 1.878 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.141 -9.832 0.297 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.938 -9.562 -2.478 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.253 -9.950 -0.882 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.805 -10.663 -1.381 1.00 0.00 H new ATOM 113 N PRO A 9 -3.427 -6.664 2.946 1.00 0.00 N ATOM 114 CA PRO A 9 -2.354 -5.839 3.514 1.00 0.00 C ATOM 115 C PRO A 9 -1.043 -5.930 2.728 1.00 0.00 C ATOM 116 O PRO A 9 -0.723 -6.969 2.146 1.00 0.00 O ATOM 117 CB PRO A 9 -2.163 -6.400 4.931 1.00 0.00 C ATOM 118 CG PRO A 9 -2.893 -7.702 4.950 1.00 0.00 C ATOM 119 CD PRO A 9 -4.001 -7.571 3.947 1.00 0.00 C ATOM 0 HA PRO A 9 -2.621 -4.783 3.490 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.106 -6.540 5.158 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.562 -5.716 5.680 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.228 -8.526 4.691 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.289 -7.913 5.943 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.270 -8.534 3.513 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.905 -7.159 4.395 1.00 0.00 H new ATOM 127 N CYS A 10 -0.301 -4.825 2.724 1.00 0.00 N ATOM 128 CA CYS A 10 0.977 -4.731 2.023 1.00 0.00 C ATOM 129 C CYS A 10 1.916 -5.857 2.444 1.00 0.00 C ATOM 130 O CYS A 10 2.038 -6.158 3.632 1.00 0.00 O ATOM 131 CB CYS A 10 1.626 -3.379 2.326 1.00 0.00 C ATOM 132 SG CYS A 10 0.536 -1.958 1.997 1.00 0.00 S ATOM 0 H CYS A 10 -0.570 -3.968 3.208 1.00 0.00 H new ATOM 0 HA CYS A 10 0.792 -4.822 0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.931 -3.358 3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.532 -3.278 1.728 1.00 0.00 H new ATOM 137 N THR A 11 2.569 -6.480 1.474 1.00 0.00 N ATOM 138 CA THR A 11 3.481 -7.569 1.769 1.00 0.00 C ATOM 139 C THR A 11 4.911 -7.219 1.359 1.00 0.00 C ATOM 140 O THR A 11 5.771 -6.986 2.212 1.00 0.00 O ATOM 141 CB THR A 11 3.036 -8.865 1.062 1.00 0.00 C ATOM 142 OG1 THR A 11 1.665 -9.142 1.376 1.00 0.00 O ATOM 143 CG2 THR A 11 3.902 -10.045 1.486 1.00 0.00 C ATOM 0 H THR A 11 2.484 -6.251 0.484 1.00 0.00 H new ATOM 0 HA THR A 11 3.460 -7.730 2.847 1.00 0.00 H new ATOM 0 HB THR A 11 3.148 -8.722 -0.013 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.386 -9.965 0.924 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.566 -10.946 0.972 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.942 -9.845 1.226 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.819 -10.189 2.563 1.00 0.00 H new ATOM 151 N VAL A 12 5.165 -7.161 0.057 1.00 0.00 N ATOM 152 CA VAL A 12 6.495 -6.831 -0.440 1.00 0.00 C ATOM 153 C VAL A 12 6.893 -5.435 0.007 1.00 0.00 C ATOM 154 O VAL A 12 7.963 -5.216 0.584 1.00 0.00 O ATOM 155 CB VAL A 12 6.558 -6.881 -1.983 1.00 0.00 C ATOM 156 CG1 VAL A 12 7.996 -6.772 -2.468 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.901 -8.142 -2.519 1.00 0.00 C ATOM 0 H VAL A 12 4.472 -7.337 -0.670 1.00 0.00 H new ATOM 0 HA VAL A 12 7.180 -7.573 -0.031 1.00 0.00 H new ATOM 0 HB VAL A 12 6.002 -6.026 -2.368 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.016 -6.809 -3.557 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.424 -5.828 -2.129 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.579 -7.600 -2.066 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.961 -8.149 -3.607 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.415 -9.017 -2.122 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.855 -8.166 -2.213 1.00 0.00 H new ATOM 167 N THR A 13 6.010 -4.494 -0.262 1.00 0.00 N ATOM 168 CA THR A 13 6.232 -3.108 0.083 1.00 0.00 C ATOM 169 C THR A 13 6.207 -2.888 1.590 1.00 0.00 C ATOM 170 O THR A 13 6.590 -1.821 2.073 1.00 0.00 O ATOM 171 CB THR A 13 5.204 -2.210 -0.611 1.00 0.00 C ATOM 172 OG1 THR A 13 3.892 -2.456 -0.091 1.00 0.00 O ATOM 173 CG2 THR A 13 5.221 -2.477 -2.110 1.00 0.00 C ATOM 0 H THR A 13 5.119 -4.671 -0.726 1.00 0.00 H new ATOM 0 HA THR A 13 7.228 -2.838 -0.269 1.00 0.00 H new ATOM 0 HB THR A 13 5.464 -1.168 -0.423 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.696 -3.415 -0.138 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.489 -1.837 -2.602 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.214 -2.264 -2.506 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.973 -3.522 -2.296 1.00 0.00 H new ATOM 181 N ALA A 14 5.802 -3.910 2.339 1.00 0.00 N ATOM 182 CA ALA A 14 5.791 -3.812 3.787 1.00 0.00 C ATOM 183 C ALA A 14 7.227 -3.733 4.265 1.00 0.00 C ATOM 184 O ALA A 14 7.550 -3.013 5.207 1.00 0.00 O ATOM 185 CB ALA A 14 5.069 -4.991 4.421 1.00 0.00 C ATOM 0 H ALA A 14 5.481 -4.804 1.968 1.00 0.00 H new ATOM 0 HA ALA A 14 5.247 -2.917 4.088 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.080 -4.884 5.506 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.037 -5.018 4.070 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.571 -5.918 4.142 1.00 0.00 H new ATOM 191 N LEU A 15 8.098 -4.459 3.561 1.00 0.00 N ATOM 192 CA LEU A 15 9.521 -4.464 3.866 1.00 0.00 C ATOM 193 C LEU A 15 10.120 -3.103 3.538 1.00 0.00 C ATOM 194 O LEU A 15 11.123 -2.690 4.113 1.00 0.00 O ATOM 195 CB LEU A 15 10.234 -5.562 3.073 1.00 0.00 C ATOM 196 CG LEU A 15 9.714 -6.982 3.311 1.00 0.00 C ATOM 197 CD1 LEU A 15 10.438 -7.972 2.413 1.00 0.00 C ATOM 198 CD2 LEU A 15 9.874 -7.372 4.774 1.00 0.00 C ATOM 0 H LEU A 15 7.836 -5.052 2.773 1.00 0.00 H new ATOM 0 HA LEU A 15 9.655 -4.667 4.929 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.148 -5.334 2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.295 -5.535 3.320 1.00 0.00 H new ATOM 0 HG LEU A 15 8.653 -7.005 3.064 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.056 -8.976 2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.272 -7.705 1.369 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.506 -7.946 2.629 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.499 -8.384 4.924 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.928 -7.331 5.048 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.310 -6.680 5.399 1.00 0.00 H new ATOM 210 N LEU A 16 9.472 -2.411 2.609 1.00 0.00 N ATOM 211 CA LEU A 16 9.905 -1.083 2.190 1.00 0.00 C ATOM 212 C LEU A 16 9.439 -0.036 3.194 1.00 0.00 C ATOM 213 O LEU A 16 9.978 1.069 3.260 1.00 0.00 O ATOM 214 CB LEU A 16 9.361 -0.755 0.796 1.00 0.00 C ATOM 215 CG LEU A 16 9.786 -1.720 -0.314 1.00 0.00 C ATOM 216 CD1 LEU A 16 9.146 -1.325 -1.635 1.00 0.00 C ATOM 217 CD2 LEU A 16 11.301 -1.752 -0.445 1.00 0.00 C ATOM 0 H LEU A 16 8.639 -2.750 2.128 1.00 0.00 H new ATOM 0 HA LEU A 16 10.994 -1.072 2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.272 -0.738 0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.684 0.250 0.525 1.00 0.00 H new ATOM 0 HG LEU A 16 9.444 -2.720 -0.049 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.459 -2.021 -2.413 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.061 -1.354 -1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.459 -0.316 -1.904 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.583 -2.444 -1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.666 -0.754 -0.686 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.741 -2.082 0.496 1.00 0.00 H new ATOM 229 N GLY A 17 8.433 -0.400 3.978 1.00 0.00 N ATOM 230 CA GLY A 17 7.900 0.501 4.978 1.00 0.00 C ATOM 231 C GLY A 17 6.611 1.167 4.541 1.00 0.00 C ATOM 232 O GLY A 17 6.152 2.115 5.176 1.00 0.00 O ATOM 0 H GLY A 17 7.974 -1.310 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.723 -0.051 5.901 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.642 1.268 5.202 1.00 0.00 H new ATOM 236 N CYS A 18 6.013 0.667 3.468 1.00 0.00 N ATOM 237 CA CYS A 18 4.761 1.227 2.976 1.00 0.00 C ATOM 238 C CYS A 18 3.586 0.815 3.849 1.00 0.00 C ATOM 239 O CYS A 18 3.383 -0.366 4.134 1.00 0.00 O ATOM 240 CB CYS A 18 4.508 0.834 1.523 1.00 0.00 C ATOM 241 SG CYS A 18 5.155 2.039 0.319 1.00 0.00 S ATOM 0 H CYS A 18 6.371 -0.119 2.925 1.00 0.00 H new ATOM 0 HA CYS A 18 4.855 2.312 3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.964 -0.138 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.435 0.718 1.368 1.00 0.00 H new ATOM 246 N SER A 19 2.818 1.807 4.272 1.00 0.00 N ATOM 247 CA SER A 19 1.660 1.582 5.115 1.00 0.00 C ATOM 248 C SER A 19 0.381 1.561 4.284 1.00 0.00 C ATOM 249 O SER A 19 0.364 2.032 3.147 1.00 0.00 O ATOM 250 CB SER A 19 1.584 2.670 6.184 1.00 0.00 C ATOM 251 OG SER A 19 2.808 2.764 6.892 1.00 0.00 O ATOM 0 H SER A 19 2.981 2.787 4.040 1.00 0.00 H new ATOM 0 HA SER A 19 1.762 0.611 5.600 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.353 3.628 5.719 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.773 2.449 6.878 1.00 0.00 H new ATOM 0 HG SER A 19 2.740 3.467 7.571 1.00 0.00 H new ATOM 257 N CYS A 20 -0.682 1.012 4.862 1.00 0.00 N ATOM 258 CA CYS A 20 -1.977 0.921 4.195 1.00 0.00 C ATOM 259 C CYS A 20 -2.704 2.270 4.237 1.00 0.00 C ATOM 260 O CYS A 20 -3.743 2.412 4.883 1.00 0.00 O ATOM 261 CB CYS A 20 -2.829 -0.167 4.862 1.00 0.00 C ATOM 262 SG CYS A 20 -4.381 -0.557 3.988 1.00 0.00 S ATOM 0 H CYS A 20 -0.671 0.619 5.803 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.815 0.656 3.150 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.234 -1.077 4.943 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.069 0.149 5.877 1.00 0.00 H new ATOM 267 N SER A 21 -2.151 3.258 3.551 1.00 0.00 N ATOM 268 CA SER A 21 -2.742 4.584 3.513 1.00 0.00 C ATOM 269 C SER A 21 -3.719 4.685 2.351 1.00 0.00 C ATOM 270 O SER A 21 -3.342 4.463 1.209 1.00 0.00 O ATOM 271 CB SER A 21 -1.642 5.637 3.377 1.00 0.00 C ATOM 272 OG SER A 21 -0.651 5.468 4.380 1.00 0.00 O ATOM 0 H SER A 21 -1.290 3.165 3.011 1.00 0.00 H new ATOM 0 HA SER A 21 -3.286 4.761 4.441 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.183 5.564 2.391 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.076 6.634 3.453 1.00 0.00 H new ATOM 0 HG SER A 21 0.043 6.151 4.272 1.00 0.00 H new ATOM 278 N ASN A 22 -4.976 5.006 2.650 1.00 0.00 N ATOM 279 CA ASN A 22 -6.015 5.124 1.620 1.00 0.00 C ATOM 280 C ASN A 22 -6.136 3.827 0.822 1.00 0.00 C ATOM 281 O ASN A 22 -6.451 3.837 -0.367 1.00 0.00 O ATOM 282 CB ASN A 22 -5.727 6.296 0.676 1.00 0.00 C ATOM 283 CG ASN A 22 -5.968 7.647 1.324 1.00 0.00 C ATOM 284 OD1 ASN A 22 -5.386 7.967 2.360 1.00 0.00 O ATOM 285 ND2 ASN A 22 -6.825 8.453 0.715 1.00 0.00 N ATOM 0 H ASN A 22 -5.304 5.190 3.598 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.961 5.315 2.126 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.692 6.239 0.339 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.356 6.206 -0.210 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.022 9.375 1.104 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.288 8.151 -0.143 1.00 0.00 H new ATOM 292 N ARG A 23 -5.879 2.718 1.511 1.00 0.00 N ATOM 293 CA ARG A 23 -5.938 1.374 0.935 1.00 0.00 C ATOM 294 C ARG A 23 -4.837 1.140 -0.107 1.00 0.00 C ATOM 295 O ARG A 23 -4.897 0.188 -0.889 1.00 0.00 O ATOM 296 CB ARG A 23 -7.321 1.088 0.338 1.00 0.00 C ATOM 297 CG ARG A 23 -8.444 1.172 1.364 1.00 0.00 C ATOM 298 CD ARG A 23 -9.797 0.819 0.763 1.00 0.00 C ATOM 299 NE ARG A 23 -9.974 -0.625 0.584 1.00 0.00 N ATOM 300 CZ ARG A 23 -11.109 -1.187 0.160 1.00 0.00 C ATOM 301 NH1 ARG A 23 -12.156 -0.427 -0.146 1.00 0.00 N ATOM 302 NH2 ARG A 23 -11.197 -2.508 0.036 1.00 0.00 N ATOM 0 H ARG A 23 -5.620 2.726 2.498 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.764 0.673 1.752 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.517 1.798 -0.465 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.319 0.094 -0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.229 0.497 2.192 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.483 2.180 1.776 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.588 1.201 1.408 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.903 1.317 -0.201 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.185 -1.236 0.795 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.093 0.587 -0.057 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.022 -0.858 -0.470 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.396 -3.096 0.265 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.066 -2.933 -0.288 1.00 0.00 H new ATOM 316 N VAL A 24 -3.802 1.962 -0.074 1.00 0.00 N ATOM 317 CA VAL A 24 -2.675 1.800 -0.978 1.00 0.00 C ATOM 318 C VAL A 24 -1.380 1.861 -0.182 1.00 0.00 C ATOM 319 O VAL A 24 -1.268 2.618 0.783 1.00 0.00 O ATOM 320 CB VAL A 24 -2.654 2.853 -2.121 1.00 0.00 C ATOM 321 CG1 VAL A 24 -2.357 4.251 -1.603 1.00 0.00 C ATOM 322 CG2 VAL A 24 -1.653 2.457 -3.198 1.00 0.00 C ATOM 0 H VAL A 24 -3.718 2.749 0.569 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.780 0.827 -1.459 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.652 2.874 -2.560 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.352 4.954 -2.436 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.124 4.544 -0.885 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.382 4.259 -1.116 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.654 3.207 -3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.656 2.391 -2.762 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.931 1.489 -3.615 1.00 0.00 H new ATOM 332 N CYS A 25 -0.416 1.052 -0.568 1.00 0.00 N ATOM 333 CA CYS A 25 0.857 1.022 0.124 1.00 0.00 C ATOM 334 C CYS A 25 1.642 2.284 -0.208 1.00 0.00 C ATOM 335 O CYS A 25 2.023 2.514 -1.362 1.00 0.00 O ATOM 336 CB CYS A 25 1.615 -0.241 -0.262 1.00 0.00 C ATOM 337 SG CYS A 25 0.631 -1.755 -0.018 1.00 0.00 S ATOM 0 H CYS A 25 -0.488 0.407 -1.355 1.00 0.00 H new ATOM 0 HA CYS A 25 0.704 0.999 1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.917 -0.173 -1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.528 -0.307 0.330 1.00 0.00 H new ATOM 342 N TYR A 26 1.836 3.124 0.799 1.00 0.00 N ATOM 343 CA TYR A 26 2.519 4.390 0.609 1.00 0.00 C ATOM 344 C TYR A 26 3.399 4.732 1.802 1.00 0.00 C ATOM 345 O TYR A 26 3.058 4.433 2.949 1.00 0.00 O ATOM 346 CB TYR A 26 1.470 5.487 0.422 1.00 0.00 C ATOM 347 CG TYR A 26 1.961 6.722 -0.292 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.073 6.738 -1.673 1.00 0.00 C ATOM 349 CD2 TYR A 26 2.301 7.870 0.409 1.00 0.00 C ATOM 350 CE1 TYR A 26 2.512 7.862 -2.339 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.743 9.000 -0.249 1.00 0.00 C ATOM 352 CZ TYR A 26 2.846 8.992 -1.624 1.00 0.00 C ATOM 353 OH TYR A 26 3.290 10.114 -2.283 1.00 0.00 O ATOM 0 H TYR A 26 1.529 2.949 1.756 1.00 0.00 H new ATOM 0 HA TYR A 26 3.160 4.313 -0.269 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.629 5.074 -0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.092 5.778 1.402 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.812 5.855 -2.237 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.219 7.880 1.486 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.594 7.857 -3.416 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.007 9.886 0.310 1.00 0.00 H new ATOM 0 HH TYR A 26 4.240 10.254 -2.087 1.00 0.00 H new ATOM 363 N ASN A 27 4.522 5.374 1.520 1.00 0.00 N ATOM 364 CA ASN A 27 5.467 5.792 2.568 1.00 0.00 C ATOM 365 C ASN A 27 6.303 6.960 2.055 1.00 0.00 C ATOM 366 O ASN A 27 7.530 6.911 1.992 1.00 0.00 O ATOM 367 CB ASN A 27 6.355 4.620 3.032 1.00 0.00 C ATOM 368 CG ASN A 27 7.364 4.146 1.995 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.097 4.153 0.797 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.523 3.707 2.459 1.00 0.00 N ATOM 0 H ASN A 27 4.810 5.622 0.574 1.00 0.00 H new ATOM 0 HA ASN A 27 4.903 6.118 3.442 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.891 4.921 3.932 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.715 3.782 3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.232 3.358 1.814 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.708 3.717 3.462 1.00 0.00 H new ATOM 377 N GLY A 28 5.609 8.002 1.629 1.00 0.00 N ATOM 378 CA GLY A 28 6.271 9.153 1.053 1.00 0.00 C ATOM 379 C GLY A 28 6.355 8.948 -0.436 1.00 0.00 C ATOM 380 O GLY A 28 5.990 9.814 -1.231 1.00 0.00 O ATOM 0 H GLY A 28 4.592 8.072 1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.718 10.064 1.281 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.268 9.271 1.478 1.00 0.00 H new ATOM 384 N ILE A 29 6.769 7.745 -0.793 1.00 0.00 N ATOM 385 CA ILE A 29 6.845 7.317 -2.168 1.00 0.00 C ATOM 386 C ILE A 29 5.762 6.266 -2.388 1.00 0.00 C ATOM 387 O ILE A 29 5.361 5.578 -1.437 1.00 0.00 O ATOM 388 CB ILE A 29 8.231 6.735 -2.528 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.599 5.584 -1.587 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.290 7.829 -2.481 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.900 4.895 -1.941 1.00 0.00 C ATOM 0 H ILE A 29 7.064 7.034 -0.124 1.00 0.00 H new ATOM 0 HA ILE A 29 6.695 8.181 -2.816 1.00 0.00 H new ATOM 0 HB ILE A 29 8.186 6.339 -3.542 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.668 5.968 -0.569 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.795 4.848 -1.597 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.262 7.406 -2.736 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.036 8.612 -3.195 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.331 8.253 -1.478 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.092 4.092 -1.229 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.830 4.480 -2.946 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.716 5.617 -1.902 1.00 0.00 H new ATOM 403 N PRO A 30 5.236 6.153 -3.611 1.00 0.00 N ATOM 404 CA PRO A 30 4.178 5.201 -3.923 1.00 0.00 C ATOM 405 C PRO A 30 4.718 3.799 -4.179 1.00 0.00 C ATOM 406 O PRO A 30 5.580 3.602 -5.037 1.00 0.00 O ATOM 407 CB PRO A 30 3.540 5.767 -5.205 1.00 0.00 C ATOM 408 CG PRO A 30 4.297 7.019 -5.536 1.00 0.00 C ATOM 409 CD PRO A 30 5.596 6.951 -4.782 1.00 0.00 C ATOM 0 HA PRO A 30 3.477 5.095 -3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.604 5.047 -6.021 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.483 5.982 -5.051 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.476 7.091 -6.609 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.728 7.903 -5.248 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.383 6.478 -5.370 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.957 7.941 -4.504 1.00 0.00 H new