USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.412 (180deg=-0.412) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.000379 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -45:sc= 0.456 USER MOD Single : A 21 SER OG : rot 57:sc= 0.196 USER MOD Single : A 23 THR OG1 : rot -150:sc= -0.0573 USER MOD Single : A 25 LYS NZ :NH3+ 152:sc= -0.335 (180deg=-1.21) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.413 8.173 0.013 1.00 0.00 N ATOM 2 CA GLY A 1 5.020 9.170 -0.955 1.00 0.00 C ATOM 3 C GLY A 1 4.814 8.598 -2.345 1.00 0.00 C ATOM 4 O GLY A 1 3.930 9.047 -3.073 1.00 0.00 O ATOM 0 H2 GLY A 1 5.539 8.622 0.942 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.097 9.646 -0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.783 9.948 -0.997 1.00 0.00 H new ATOM 8 N THR A 2 5.625 7.618 -2.732 1.00 0.00 N ATOM 9 CA THR A 2 5.497 7.031 -4.064 1.00 0.00 C ATOM 10 C THR A 2 4.718 5.720 -4.028 1.00 0.00 C ATOM 11 O THR A 2 5.171 4.750 -3.436 1.00 0.00 O ATOM 12 CB THR A 2 6.881 6.791 -4.698 1.00 0.00 C ATOM 13 OG1 THR A 2 7.751 6.157 -3.752 1.00 0.00 O ATOM 14 CG2 THR A 2 7.499 8.101 -5.164 1.00 0.00 C ATOM 0 H THR A 2 6.365 7.219 -2.155 1.00 0.00 H new ATOM 0 HA THR A 2 4.944 7.745 -4.674 1.00 0.00 H new ATOM 0 HB THR A 2 6.751 6.141 -5.564 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.628 6.007 -4.163 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.475 7.905 -5.608 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.850 8.566 -5.906 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.615 8.772 -4.313 1.00 0.00 H new ATOM 22 N PRO A 3 3.536 5.674 -4.667 1.00 0.00 N ATOM 23 CA PRO A 3 2.694 4.468 -4.700 1.00 0.00 C ATOM 24 C PRO A 3 3.463 3.228 -5.149 1.00 0.00 C ATOM 25 O PRO A 3 4.130 3.238 -6.182 1.00 0.00 O ATOM 26 CB PRO A 3 1.609 4.822 -5.717 1.00 0.00 C ATOM 27 CG PRO A 3 1.527 6.307 -5.676 1.00 0.00 C ATOM 28 CD PRO A 3 2.924 6.792 -5.406 1.00 0.00 C ATOM 0 HA PRO A 3 2.308 4.216 -3.712 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.869 4.467 -6.714 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.655 4.365 -5.454 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.152 6.703 -6.620 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.841 6.639 -4.896 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.461 7.005 -6.330 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.924 7.710 -4.819 1.00 0.00 H new ATOM 36 N CYS A 4 3.376 2.170 -4.354 1.00 0.00 N ATOM 37 CA CYS A 4 4.077 0.921 -4.647 1.00 0.00 C ATOM 38 C CYS A 4 3.284 0.043 -5.611 1.00 0.00 C ATOM 39 O CYS A 4 3.587 -1.136 -5.770 1.00 0.00 O ATOM 40 CB CYS A 4 4.309 0.148 -3.345 1.00 0.00 C ATOM 41 SG CYS A 4 4.877 1.185 -1.959 1.00 0.00 S ATOM 0 H CYS A 4 2.825 2.149 -3.496 1.00 0.00 H new ATOM 0 HA CYS A 4 5.028 1.174 -5.117 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.381 -0.347 -3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.046 -0.635 -3.526 1.00 0.00 H new ATOM 46 N GLY A 5 2.255 0.615 -6.234 1.00 0.00 N ATOM 47 CA GLY A 5 1.424 -0.153 -7.146 1.00 0.00 C ATOM 48 C GLY A 5 0.725 -1.276 -6.406 1.00 0.00 C ATOM 49 O GLY A 5 0.438 -2.333 -6.963 1.00 0.00 O ATOM 0 H GLY A 5 1.983 1.592 -6.124 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.685 0.499 -7.612 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.037 -0.564 -7.948 1.00 0.00 H new ATOM 53 N GLU A 6 0.478 -1.023 -5.133 1.00 0.00 N ATOM 54 CA GLU A 6 -0.159 -1.973 -4.242 1.00 0.00 C ATOM 55 C GLU A 6 -1.311 -1.284 -3.523 1.00 0.00 C ATOM 56 O GLU A 6 -1.261 -0.075 -3.289 1.00 0.00 O ATOM 57 CB GLU A 6 0.887 -2.483 -3.242 1.00 0.00 C ATOM 58 CG GLU A 6 0.348 -3.413 -2.170 1.00 0.00 C ATOM 59 CD GLU A 6 1.407 -3.772 -1.147 1.00 0.00 C ATOM 60 OE1 GLU A 6 2.034 -2.849 -0.586 1.00 0.00 O ATOM 61 OE2 GLU A 6 1.606 -4.975 -0.889 1.00 0.00 O ATOM 0 H GLU A 6 0.718 -0.139 -4.684 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.558 -2.821 -4.799 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.671 -3.003 -3.792 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.353 -1.625 -2.757 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.495 -2.938 -1.668 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.030 -4.323 -2.636 1.00 0.00 H new ATOM 68 N SER A 7 -2.345 -2.032 -3.181 1.00 0.00 N ATOM 69 CA SER A 7 -3.488 -1.458 -2.497 1.00 0.00 C ATOM 70 C SER A 7 -3.977 -2.351 -1.373 1.00 0.00 C ATOM 71 O SER A 7 -3.917 -3.577 -1.457 1.00 0.00 O ATOM 72 CB SER A 7 -4.619 -1.176 -3.481 1.00 0.00 C ATOM 73 OG SER A 7 -4.589 -2.084 -4.569 1.00 0.00 O ATOM 0 H SER A 7 -2.416 -3.033 -3.365 1.00 0.00 H new ATOM 0 HA SER A 7 -3.163 -0.516 -2.055 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.578 -1.250 -2.968 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.535 -0.155 -3.853 1.00 0.00 H new ATOM 0 HG SER A 7 -5.325 -1.882 -5.184 1.00 0.00 H new ATOM 79 N CYS A 8 -4.464 -1.714 -0.328 1.00 0.00 N ATOM 80 CA CYS A 8 -4.977 -2.413 0.835 1.00 0.00 C ATOM 81 C CYS A 8 -6.456 -2.109 1.030 1.00 0.00 C ATOM 82 O CYS A 8 -6.894 -1.731 2.115 1.00 0.00 O ATOM 83 CB CYS A 8 -4.173 -2.036 2.084 1.00 0.00 C ATOM 84 SG CYS A 8 -3.986 -0.242 2.351 1.00 0.00 S ATOM 0 H CYS A 8 -4.516 -0.698 -0.260 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.869 -3.485 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.658 -2.472 2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.182 -2.485 2.012 1.00 0.00 H new ATOM 89 N VAL A 9 -7.221 -2.272 -0.043 1.00 0.00 N ATOM 90 CA VAL A 9 -8.655 -2.019 -0.013 1.00 0.00 C ATOM 91 C VAL A 9 -9.365 -3.051 0.859 1.00 0.00 C ATOM 92 O VAL A 9 -10.362 -2.753 1.514 1.00 0.00 O ATOM 93 CB VAL A 9 -9.260 -2.032 -1.429 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.698 -1.533 -1.412 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.413 -1.204 -2.386 1.00 0.00 C ATOM 0 H VAL A 9 -6.869 -2.580 -0.949 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.801 -1.027 0.413 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.265 -3.063 -1.783 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.102 -1.552 -2.424 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.299 -2.177 -0.769 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.724 -0.512 -1.030 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.859 -1.227 -3.380 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.367 -0.174 -2.033 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.405 -1.617 -2.431 1.00 0.00 H new ATOM 105 N TYR A 10 -8.829 -4.262 0.865 1.00 0.00 N ATOM 106 CA TYR A 10 -9.385 -5.352 1.662 1.00 0.00 C ATOM 107 C TYR A 10 -8.295 -5.992 2.513 1.00 0.00 C ATOM 108 O TYR A 10 -8.446 -6.154 3.722 1.00 0.00 O ATOM 109 CB TYR A 10 -10.033 -6.421 0.772 1.00 0.00 C ATOM 110 CG TYR A 10 -11.307 -5.978 0.085 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.272 -5.158 -1.037 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.546 -6.391 0.555 1.00 0.00 C ATOM 113 CE1 TYR A 10 -12.436 -4.762 -1.667 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.715 -6.001 -0.071 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.654 -5.185 -1.180 1.00 0.00 C ATOM 116 OH TYR A 10 -14.814 -4.791 -1.805 1.00 0.00 O ATOM 0 H TYR A 10 -8.004 -4.519 0.324 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.154 -4.930 2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.314 -6.728 0.013 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.250 -7.299 1.380 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.320 -4.825 -1.422 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.598 -7.028 1.425 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.392 -4.124 -2.537 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.671 -6.334 0.307 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.584 -5.176 -1.338 1.00 0.00 H new ATOM 126 N ILE A 11 -7.191 -6.344 1.872 1.00 0.00 N ATOM 127 CA ILE A 11 -6.064 -6.954 2.562 1.00 0.00 C ATOM 128 C ILE A 11 -4.943 -5.939 2.731 1.00 0.00 C ATOM 129 O ILE A 11 -4.721 -5.113 1.849 1.00 0.00 O ATOM 130 CB ILE A 11 -5.535 -8.196 1.809 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.185 -7.842 0.359 1.00 0.00 C ATOM 132 CG2 ILE A 11 -6.562 -9.319 1.858 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.556 -8.983 -0.414 1.00 0.00 C ATOM 0 H ILE A 11 -7.051 -6.217 0.870 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.415 -7.280 3.541 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.625 -8.539 2.301 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.091 -7.522 -0.156 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.501 -6.993 0.357 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.177 -10.188 1.324 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.757 -9.588 2.896 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.488 -8.986 1.389 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.337 -8.656 -1.431 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.632 -9.289 0.076 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.246 -9.826 -0.445 1.00 0.00 H new ATOM 145 N PRO A 12 -4.229 -5.975 3.867 1.00 0.00 N ATOM 146 CA PRO A 12 -3.133 -5.041 4.142 1.00 0.00 C ATOM 147 C PRO A 12 -1.979 -5.191 3.156 1.00 0.00 C ATOM 148 O PRO A 12 -1.828 -6.232 2.514 1.00 0.00 O ATOM 149 CB PRO A 12 -2.671 -5.404 5.556 1.00 0.00 C ATOM 150 CG PRO A 12 -3.764 -6.241 6.133 1.00 0.00 C ATOM 151 CD PRO A 12 -4.436 -6.918 4.973 1.00 0.00 C ATOM 0 HA PRO A 12 -3.463 -4.007 4.047 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.729 -5.952 5.532 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.504 -4.509 6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.363 -6.975 6.832 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.473 -5.626 6.688 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.991 -7.890 4.762 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.496 -7.087 5.165 1.00 0.00 H new ATOM 159 N CYS A 13 -1.178 -4.141 3.043 1.00 0.00 N ATOM 160 CA CYS A 13 -0.036 -4.130 2.137 1.00 0.00 C ATOM 161 C CYS A 13 0.958 -5.228 2.501 1.00 0.00 C ATOM 162 O CYS A 13 1.515 -5.231 3.602 1.00 0.00 O ATOM 163 CB CYS A 13 0.669 -2.770 2.196 1.00 0.00 C ATOM 164 SG CYS A 13 -0.453 -1.333 2.149 1.00 0.00 S ATOM 0 H CYS A 13 -1.299 -3.278 3.572 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.405 -4.309 1.127 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.262 -2.722 3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.365 -2.699 1.360 1.00 0.00 H new ATOM 169 N ILE A 14 1.201 -6.141 1.570 1.00 0.00 N ATOM 170 CA ILE A 14 2.149 -7.217 1.796 1.00 0.00 C ATOM 171 C ILE A 14 3.566 -6.685 1.607 1.00 0.00 C ATOM 172 O ILE A 14 4.495 -7.069 2.319 1.00 0.00 O ATOM 173 CB ILE A 14 1.888 -8.438 0.871 1.00 0.00 C ATOM 174 CG1 ILE A 14 2.855 -9.581 1.196 1.00 0.00 C ATOM 175 CG2 ILE A 14 1.992 -8.059 -0.600 1.00 0.00 C ATOM 176 CD1 ILE A 14 2.676 -10.150 2.587 1.00 0.00 C ATOM 0 H ILE A 14 0.754 -6.156 0.653 1.00 0.00 H new ATOM 0 HA ILE A 14 2.023 -7.573 2.819 1.00 0.00 H new ATOM 0 HB ILE A 14 0.869 -8.777 1.057 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.719 -10.379 0.466 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.878 -9.221 1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.803 -8.938 -1.216 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.255 -7.289 -0.830 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.992 -7.678 -0.808 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.394 -10.955 2.746 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.841 -9.365 3.325 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.664 -10.541 2.693 1.00 0.00 H new ATOM 188 N SER A 15 3.714 -5.764 0.660 1.00 0.00 N ATOM 189 CA SER A 15 4.998 -5.144 0.386 1.00 0.00 C ATOM 190 C SER A 15 5.236 -3.996 1.368 1.00 0.00 C ATOM 191 O SER A 15 6.241 -3.291 1.291 1.00 0.00 O ATOM 192 CB SER A 15 5.041 -4.635 -1.061 1.00 0.00 C ATOM 193 OG SER A 15 6.327 -4.146 -1.400 1.00 0.00 O ATOM 0 H SER A 15 2.953 -5.431 0.068 1.00 0.00 H new ATOM 0 HA SER A 15 5.789 -5.884 0.513 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.766 -5.442 -1.740 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.303 -3.843 -1.192 1.00 0.00 H new ATOM 0 HG SER A 15 6.663 -3.579 -0.675 1.00 0.00 H new ATOM 199 N GLY A 16 4.302 -3.829 2.300 1.00 0.00 N ATOM 200 CA GLY A 16 4.396 -2.778 3.300 1.00 0.00 C ATOM 201 C GLY A 16 5.680 -2.831 4.107 1.00 0.00 C ATOM 202 O GLY A 16 6.095 -1.831 4.689 1.00 0.00 O ATOM 0 H GLY A 16 3.469 -4.412 2.381 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.325 -1.809 2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.546 -2.854 3.978 1.00 0.00 H new ATOM 206 N VAL A 17 6.306 -4.001 4.137 1.00 0.00 N ATOM 207 CA VAL A 17 7.550 -4.202 4.873 1.00 0.00 C ATOM 208 C VAL A 17 8.657 -3.281 4.365 1.00 0.00 C ATOM 209 O VAL A 17 9.560 -2.905 5.111 1.00 0.00 O ATOM 210 CB VAL A 17 8.019 -5.673 4.782 1.00 0.00 C ATOM 211 CG1 VAL A 17 9.217 -5.923 5.688 1.00 0.00 C ATOM 212 CG2 VAL A 17 6.879 -6.620 5.127 1.00 0.00 C ATOM 0 H VAL A 17 5.969 -4.834 3.655 1.00 0.00 H new ATOM 0 HA VAL A 17 7.346 -3.957 5.915 1.00 0.00 H new ATOM 0 HB VAL A 17 8.329 -5.865 3.755 1.00 0.00 H new ATOM 0 HG11 VAL A 17 9.526 -6.965 5.604 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.041 -5.275 5.389 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.943 -5.708 6.721 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.228 -7.650 5.057 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.535 -6.421 6.142 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.056 -6.468 4.429 1.00 0.00 H new ATOM 222 N ILE A 18 8.579 -2.920 3.096 1.00 0.00 N ATOM 223 CA ILE A 18 9.583 -2.043 2.492 1.00 0.00 C ATOM 224 C ILE A 18 9.343 -0.579 2.864 1.00 0.00 C ATOM 225 O ILE A 18 10.174 0.291 2.601 1.00 0.00 O ATOM 226 CB ILE A 18 9.637 -2.197 0.950 1.00 0.00 C ATOM 227 CG1 ILE A 18 10.910 -1.559 0.397 1.00 0.00 C ATOM 228 CG2 ILE A 18 8.418 -1.568 0.295 1.00 0.00 C ATOM 229 CD1 ILE A 18 11.187 -1.900 -1.052 1.00 0.00 C ATOM 0 H ILE A 18 7.837 -3.216 2.461 1.00 0.00 H new ATOM 0 HA ILE A 18 10.547 -2.352 2.896 1.00 0.00 H new ATOM 0 HB ILE A 18 9.641 -3.262 0.719 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.835 -0.476 0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 18 11.758 -1.878 1.004 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.482 -1.691 -0.786 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.515 -2.056 0.663 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.382 -0.506 0.538 1.00 0.00 H new ATOM 0 HD11 ILE A 18 12.107 -1.410 -1.372 1.00 0.00 H new ATOM 0 HD12 ILE A 18 11.295 -2.979 -1.157 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.359 -1.556 -1.671 1.00 0.00 H new ATOM 241 N GLY A 19 8.208 -0.313 3.481 1.00 0.00 N ATOM 242 CA GLY A 19 7.885 1.040 3.876 1.00 0.00 C ATOM 243 C GLY A 19 6.515 1.451 3.398 1.00 0.00 C ATOM 244 O GLY A 19 5.933 2.413 3.899 1.00 0.00 O ATOM 0 H GLY A 19 7.502 -1.010 3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.931 1.122 4.962 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.631 1.724 3.473 1.00 0.00 H new ATOM 248 N CYS A 20 6.005 0.720 2.415 1.00 0.00 N ATOM 249 CA CYS A 20 4.685 1.007 1.854 1.00 0.00 C ATOM 250 C CYS A 20 3.626 1.025 2.953 1.00 0.00 C ATOM 251 O CYS A 20 3.479 0.070 3.711 1.00 0.00 O ATOM 252 CB CYS A 20 4.310 -0.017 0.782 1.00 0.00 C ATOM 253 SG CYS A 20 5.524 -0.148 -0.572 1.00 0.00 S ATOM 0 H CYS A 20 6.482 -0.075 1.989 1.00 0.00 H new ATOM 0 HA CYS A 20 4.727 1.992 1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.197 -0.994 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.340 0.250 0.362 1.00 0.00 H new ATOM 258 N SER A 21 2.908 2.128 3.037 1.00 0.00 N ATOM 259 CA SER A 21 1.878 2.299 4.049 1.00 0.00 C ATOM 260 C SER A 21 0.531 2.595 3.407 1.00 0.00 C ATOM 261 O SER A 21 0.465 3.186 2.326 1.00 0.00 O ATOM 262 CB SER A 21 2.259 3.436 4.993 1.00 0.00 C ATOM 263 OG SER A 21 3.545 3.227 5.550 1.00 0.00 O ATOM 0 H SER A 21 3.019 2.926 2.412 1.00 0.00 H new ATOM 0 HA SER A 21 1.796 1.370 4.613 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.243 4.382 4.453 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.521 3.512 5.792 1.00 0.00 H new ATOM 0 HG SER A 21 4.201 3.126 4.829 1.00 0.00 H new ATOM 269 N CYS A 22 -0.538 2.179 4.073 1.00 0.00 N ATOM 270 CA CYS A 22 -1.882 2.398 3.569 1.00 0.00 C ATOM 271 C CYS A 22 -2.224 3.880 3.502 1.00 0.00 C ATOM 272 O CYS A 22 -2.315 4.562 4.521 1.00 0.00 O ATOM 273 CB CYS A 22 -2.911 1.668 4.433 1.00 0.00 C ATOM 274 SG CYS A 22 -2.997 -0.122 4.122 1.00 0.00 S ATOM 0 H CYS A 22 -0.497 1.687 4.966 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.915 1.995 2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.672 1.833 5.483 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.894 2.105 4.257 1.00 0.00 H new ATOM 279 N THR A 23 -2.428 4.354 2.290 1.00 0.00 N ATOM 280 CA THR A 23 -2.783 5.733 2.039 1.00 0.00 C ATOM 281 C THR A 23 -4.063 5.757 1.216 1.00 0.00 C ATOM 282 O THR A 23 -4.032 5.582 -0.002 1.00 0.00 O ATOM 283 CB THR A 23 -1.659 6.466 1.280 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.394 6.156 1.880 1.00 0.00 O ATOM 285 CG2 THR A 23 -1.880 7.971 1.299 1.00 0.00 C ATOM 0 H THR A 23 -2.351 3.787 1.446 1.00 0.00 H new ATOM 0 HA THR A 23 -2.931 6.245 2.990 1.00 0.00 H new ATOM 0 HB THR A 23 -1.668 6.132 0.243 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.218 6.912 1.761 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.073 8.464 0.757 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.833 8.205 0.824 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.893 8.324 2.330 1.00 0.00 H new ATOM 293 N ASP A 24 -5.185 5.924 1.904 1.00 0.00 N ATOM 294 CA ASP A 24 -6.502 5.931 1.270 1.00 0.00 C ATOM 295 C ASP A 24 -6.700 4.673 0.421 1.00 0.00 C ATOM 296 O ASP A 24 -7.016 4.741 -0.768 1.00 0.00 O ATOM 297 CB ASP A 24 -6.723 7.189 0.423 1.00 0.00 C ATOM 298 CG ASP A 24 -8.173 7.334 -0.005 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.030 6.594 0.533 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.462 8.174 -0.874 1.00 0.00 O ATOM 0 H ASP A 24 -5.211 6.058 2.915 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.245 5.938 2.068 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.423 8.068 0.993 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.086 7.149 -0.460 1.00 0.00 H new ATOM 305 N LYS A 25 -6.501 3.525 1.063 1.00 0.00 N ATOM 306 CA LYS A 25 -6.651 2.207 0.427 1.00 0.00 C ATOM 307 C LYS A 25 -5.496 1.872 -0.521 1.00 0.00 C ATOM 308 O LYS A 25 -5.391 0.741 -0.985 1.00 0.00 O ATOM 309 CB LYS A 25 -7.984 2.112 -0.330 1.00 0.00 C ATOM 310 CG LYS A 25 -9.210 2.210 0.565 1.00 0.00 C ATOM 311 CD LYS A 25 -10.479 2.439 -0.245 1.00 0.00 C ATOM 312 CE LYS A 25 -10.836 3.920 -0.356 1.00 0.00 C ATOM 313 NZ LYS A 25 -9.787 4.721 -1.049 1.00 0.00 N ATOM 0 H LYS A 25 -6.229 3.476 2.045 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.637 1.475 1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.025 2.907 -1.074 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.016 1.167 -0.872 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.310 1.294 1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.079 3.027 1.275 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.350 2.023 -1.244 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.306 1.902 0.220 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.778 4.022 -0.895 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.995 4.326 0.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.226 5.542 -1.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.086 5.049 -0.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.316 4.131 -1.764 1.00 0.00 H new ATOM 327 N VAL A 26 -4.637 2.837 -0.813 1.00 0.00 N ATOM 328 CA VAL A 26 -3.512 2.592 -1.713 1.00 0.00 C ATOM 329 C VAL A 26 -2.195 2.642 -0.944 1.00 0.00 C ATOM 330 O VAL A 26 -1.947 3.576 -0.194 1.00 0.00 O ATOM 331 CB VAL A 26 -3.475 3.615 -2.869 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.414 3.234 -3.891 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.840 3.728 -3.533 1.00 0.00 C ATOM 0 H VAL A 26 -4.693 3.787 -0.447 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.647 1.598 -2.140 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.216 4.588 -2.452 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.405 3.968 -4.697 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.436 3.212 -3.409 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.640 2.249 -4.300 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.791 4.454 -4.344 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.132 2.757 -3.932 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.576 4.054 -2.798 1.00 0.00 H new ATOM 343 N CYS A 27 -1.360 1.633 -1.119 1.00 0.00 N ATOM 344 CA CYS A 27 -0.083 1.575 -0.419 1.00 0.00 C ATOM 345 C CYS A 27 0.954 2.488 -1.075 1.00 0.00 C ATOM 346 O CYS A 27 1.307 2.318 -2.247 1.00 0.00 O ATOM 347 CB CYS A 27 0.420 0.131 -0.378 1.00 0.00 C ATOM 348 SG CYS A 27 -0.841 -1.066 0.174 1.00 0.00 S ATOM 0 H CYS A 27 -1.540 0.843 -1.738 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.234 1.930 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.768 -0.152 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.280 0.073 0.289 1.00 0.00 H new ATOM 353 N TYR A 28 1.447 3.452 -0.305 1.00 0.00 N ATOM 354 CA TYR A 28 2.451 4.394 -0.786 1.00 0.00 C ATOM 355 C TYR A 28 3.780 4.147 -0.098 1.00 0.00 C ATOM 356 O TYR A 28 3.830 3.827 1.087 1.00 0.00 O ATOM 357 CB TYR A 28 2.044 5.846 -0.524 1.00 0.00 C ATOM 358 CG TYR A 28 0.998 6.411 -1.463 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.088 5.657 -1.885 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.103 7.718 -1.923 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.037 6.188 -2.738 1.00 0.00 C ATOM 362 CE2 TYR A 28 0.158 8.255 -2.774 1.00 0.00 C ATOM 363 CZ TYR A 28 -0.910 7.486 -3.179 1.00 0.00 C ATOM 364 OH TYR A 28 -1.852 8.015 -4.029 1.00 0.00 O ATOM 0 H TYR A 28 1.164 3.602 0.664 1.00 0.00 H new ATOM 0 HA TYR A 28 2.539 4.236 -1.861 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.669 5.921 0.497 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.935 6.471 -0.583 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.193 4.639 -1.541 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.939 8.325 -1.609 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.875 5.587 -3.058 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.256 9.273 -3.120 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.615 8.941 -4.244 1.00 0.00 H new ATOM 374 N LEU A 29 4.846 4.337 -0.840 1.00 0.00 N ATOM 375 CA LEU A 29 6.190 4.178 -0.326 1.00 0.00 C ATOM 376 C LEU A 29 6.717 5.541 0.065 1.00 0.00 C ATOM 377 O LEU A 29 7.400 6.204 -0.719 1.00 0.00 O ATOM 378 CB LEU A 29 7.110 3.529 -1.368 1.00 0.00 C ATOM 379 CG LEU A 29 8.544 3.263 -0.902 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.558 2.303 0.276 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.380 2.714 -2.048 1.00 0.00 C ATOM 0 H LEU A 29 4.807 4.608 -1.823 1.00 0.00 H new ATOM 0 HA LEU A 29 6.168 3.520 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.666 2.584 -1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.145 4.172 -2.248 1.00 0.00 H new ATOM 0 HG LEU A 29 8.980 4.207 -0.576 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.587 2.128 0.591 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.994 2.734 1.103 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.103 1.357 -0.020 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.397 2.530 -1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.943 1.780 -2.402 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.400 3.438 -2.863 1.00 0.00 H new ATOM 393 N ASN A 30 6.351 5.963 1.270 1.00 0.00 N ATOM 394 CA ASN A 30 6.749 7.264 1.808 1.00 0.00 C ATOM 395 C ASN A 30 6.424 8.393 0.837 1.00 0.00 C ATOM 396 O ASN A 30 7.078 9.434 0.832 1.00 0.00 O ATOM 397 CB ASN A 30 8.244 7.267 2.131 1.00 0.00 C ATOM 398 CG ASN A 30 8.603 6.271 3.217 1.00 0.00 C ATOM 399 OD1 ASN A 30 8.177 6.402 4.361 1.00 0.00 O ATOM 400 ND2 ASN A 30 9.379 5.257 2.861 1.00 0.00 N ATOM 0 H ASN A 30 5.770 5.415 1.904 1.00 0.00 H new ATOM 0 HA ASN A 30 6.181 7.433 2.723 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.808 7.035 1.228 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.543 8.267 2.446 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.642 4.551 3.548 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.713 5.183 1.900 1.00 0.00 H new