USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 191 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 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot -130:sc= -0.367 USER MOD Set 1.2: A 27 MET CE :methyl 168:sc= -1.59 (180deg=-2.17!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.189 (180deg=-0.189) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 42:sc= 0.238 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.021 USER MOD Single : A 13 THR OG1 : rot 8:sc= 0.737 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -138:sc= 0.26 (180deg=-3.54!) USER MOD Single : A 29 ASN : amide:sc= -0.014 X(o=-0.014,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.605 7.639 0.937 1.00 0.00 N ATOM 2 CA GLY A 1 2.748 8.556 0.210 1.00 0.00 C ATOM 3 C GLY A 1 2.776 8.343 -1.294 1.00 0.00 C ATOM 4 O GLY A 1 1.903 8.833 -2.005 1.00 0.00 O ATOM 0 H2 GLY A 1 3.540 7.837 1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.724 8.445 0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.053 9.579 0.431 1.00 0.00 H new ATOM 8 N LEU A 2 3.775 7.620 -1.787 1.00 0.00 N ATOM 9 CA LEU A 2 3.889 7.364 -3.218 1.00 0.00 C ATOM 10 C LEU A 2 3.260 6.025 -3.580 1.00 0.00 C ATOM 11 O LEU A 2 3.722 4.976 -3.133 1.00 0.00 O ATOM 12 CB LEU A 2 5.354 7.385 -3.664 1.00 0.00 C ATOM 13 CG LEU A 2 6.040 8.755 -3.627 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.123 9.837 -4.181 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.503 9.101 -2.218 1.00 0.00 C ATOM 0 H LEU A 2 4.514 7.203 -1.221 1.00 0.00 H new ATOM 0 HA LEU A 2 3.353 8.158 -3.739 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.917 6.700 -3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.411 6.998 -4.681 1.00 0.00 H new ATOM 0 HG LEU A 2 6.923 8.703 -4.263 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.633 10.800 -4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.866 9.602 -5.214 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.213 9.885 -3.582 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.986 10.078 -2.223 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.643 9.125 -1.548 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.212 8.348 -1.873 1.00 0.00 H new ATOM 27 N PRO A 3 2.198 6.030 -4.399 1.00 0.00 N ATOM 28 CA PRO A 3 1.511 4.801 -4.816 1.00 0.00 C ATOM 29 C PRO A 3 2.290 4.013 -5.869 1.00 0.00 C ATOM 30 O PRO A 3 1.710 3.438 -6.791 1.00 0.00 O ATOM 31 CB PRO A 3 0.195 5.320 -5.394 1.00 0.00 C ATOM 32 CG PRO A 3 0.517 6.686 -5.899 1.00 0.00 C ATOM 33 CD PRO A 3 1.578 7.235 -4.982 1.00 0.00 C ATOM 0 HA PRO A 3 1.388 4.102 -3.988 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.167 4.676 -6.196 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.586 5.352 -4.634 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.875 6.646 -6.928 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.369 7.321 -5.894 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.306 7.835 -5.527 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.149 7.876 -4.212 1.00 0.00 H new ATOM 41 N THR A 4 3.603 3.986 -5.721 1.00 0.00 N ATOM 42 CA THR A 4 4.473 3.281 -6.645 1.00 0.00 C ATOM 43 C THR A 4 4.665 1.826 -6.223 1.00 0.00 C ATOM 44 O THR A 4 5.765 1.282 -6.300 1.00 0.00 O ATOM 45 CB THR A 4 5.837 3.987 -6.730 1.00 0.00 C ATOM 46 OG1 THR A 4 6.445 4.027 -5.431 1.00 0.00 O ATOM 47 CG2 THR A 4 5.666 5.403 -7.253 1.00 0.00 C ATOM 0 H THR A 4 4.095 4.451 -4.958 1.00 0.00 H new ATOM 0 HA THR A 4 4.000 3.290 -7.627 1.00 0.00 H new ATOM 0 HB THR A 4 6.477 3.430 -7.415 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.314 4.476 -5.490 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.639 5.891 -7.308 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.219 5.372 -8.247 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.017 5.963 -6.580 1.00 0.00 H new ATOM 55 N CYS A 5 3.586 1.207 -5.770 1.00 0.00 N ATOM 56 CA CYS A 5 3.630 -0.180 -5.331 1.00 0.00 C ATOM 57 C CYS A 5 2.861 -1.073 -6.293 1.00 0.00 C ATOM 58 O CYS A 5 3.235 -2.220 -6.523 1.00 0.00 O ATOM 59 CB CYS A 5 3.056 -0.310 -3.920 1.00 0.00 C ATOM 60 SG CYS A 5 3.971 0.639 -2.662 1.00 0.00 S ATOM 0 H CYS A 5 2.667 1.644 -5.696 1.00 0.00 H new ATOM 0 HA CYS A 5 4.672 -0.501 -5.318 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.018 0.022 -3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.051 -1.362 -3.635 1.00 0.00 H new ATOM 65 N GLY A 6 1.781 -0.536 -6.853 1.00 0.00 N ATOM 66 CA GLY A 6 0.971 -1.299 -7.781 1.00 0.00 C ATOM 67 C GLY A 6 0.205 -2.405 -7.088 1.00 0.00 C ATOM 68 O GLY A 6 0.111 -3.521 -7.594 1.00 0.00 O ATOM 0 H GLY A 6 1.454 0.414 -6.680 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.270 -0.632 -8.283 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.611 -1.729 -8.552 1.00 0.00 H new ATOM 72 N GLU A 7 -0.347 -2.088 -5.925 1.00 0.00 N ATOM 73 CA GLU A 7 -1.110 -3.052 -5.154 1.00 0.00 C ATOM 74 C GLU A 7 -2.287 -2.365 -4.483 1.00 0.00 C ATOM 75 O GLU A 7 -2.197 -1.193 -4.104 1.00 0.00 O ATOM 76 CB GLU A 7 -0.238 -3.707 -4.083 1.00 0.00 C ATOM 77 CG GLU A 7 -0.776 -5.047 -3.607 1.00 0.00 C ATOM 78 CD GLU A 7 -0.222 -5.465 -2.261 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.004 -5.399 -2.068 1.00 0.00 O ATOM 80 OE2 GLU A 7 -1.015 -5.884 -1.399 1.00 0.00 O ATOM 0 H GLU A 7 -0.278 -1.165 -5.495 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.469 -3.821 -5.837 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.768 -3.847 -4.479 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.154 -3.033 -3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.863 -4.994 -3.545 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.535 -5.812 -4.346 1.00 0.00 H new ATOM 87 N THR A 8 -3.376 -3.093 -4.333 1.00 0.00 N ATOM 88 CA THR A 8 -4.564 -2.564 -3.697 1.00 0.00 C ATOM 89 C THR A 8 -4.893 -3.373 -2.449 1.00 0.00 C ATOM 90 O THR A 8 -5.263 -4.544 -2.537 1.00 0.00 O ATOM 91 CB THR A 8 -5.767 -2.588 -4.659 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.860 -3.872 -5.291 1.00 0.00 O ATOM 93 CG2 THR A 8 -5.639 -1.501 -5.718 1.00 0.00 C ATOM 0 H THR A 8 -3.461 -4.060 -4.646 1.00 0.00 H new ATOM 0 HA THR A 8 -4.364 -1.529 -3.420 1.00 0.00 H new ATOM 0 HB THR A 8 -6.672 -2.400 -4.081 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.682 -4.575 -4.632 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.501 -1.539 -6.385 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.597 -0.525 -5.234 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.727 -1.660 -6.294 1.00 0.00 H new ATOM 101 N CYS A 9 -4.759 -2.749 -1.291 1.00 0.00 N ATOM 102 CA CYS A 9 -5.039 -3.418 -0.035 1.00 0.00 C ATOM 103 C CYS A 9 -6.501 -3.272 0.350 1.00 0.00 C ATOM 104 O CYS A 9 -6.819 -2.708 1.392 1.00 0.00 O ATOM 105 CB CYS A 9 -4.147 -2.880 1.086 1.00 0.00 C ATOM 106 SG CYS A 9 -4.155 -1.066 1.274 1.00 0.00 S ATOM 0 H CYS A 9 -4.458 -1.779 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.822 -4.477 -0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.462 -3.329 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.123 -3.207 0.904 1.00 0.00 H new ATOM 111 N THR A 10 -7.385 -3.802 -0.483 1.00 0.00 N ATOM 112 CA THR A 10 -8.813 -3.749 -0.219 1.00 0.00 C ATOM 113 C THR A 10 -9.135 -4.414 1.117 1.00 0.00 C ATOM 114 O THR A 10 -10.029 -3.982 1.842 1.00 0.00 O ATOM 115 CB THR A 10 -9.598 -4.434 -1.348 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.900 -5.614 -1.774 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.784 -3.492 -2.528 1.00 0.00 C ATOM 0 H THR A 10 -7.135 -4.276 -1.351 1.00 0.00 H new ATOM 0 HA THR A 10 -9.111 -2.701 -0.172 1.00 0.00 H new ATOM 0 HB THR A 10 -10.582 -4.708 -0.968 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.403 -6.050 -2.493 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.342 -4.000 -3.314 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.334 -2.608 -2.205 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.809 -3.192 -2.911 1.00 0.00 H new ATOM 125 N LEU A 11 -8.378 -5.462 1.430 1.00 0.00 N ATOM 126 CA LEU A 11 -8.546 -6.199 2.676 1.00 0.00 C ATOM 127 C LEU A 11 -7.814 -5.503 3.825 1.00 0.00 C ATOM 128 O LEU A 11 -8.103 -5.752 4.994 1.00 0.00 O ATOM 129 CB LEU A 11 -8.028 -7.630 2.518 1.00 0.00 C ATOM 130 CG LEU A 11 -8.734 -8.464 1.445 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.096 -9.839 1.334 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.219 -8.589 1.755 1.00 0.00 C ATOM 0 H LEU A 11 -7.635 -5.822 0.830 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.610 -6.228 2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.964 -7.591 2.283 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.124 -8.142 3.475 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.625 -7.955 0.488 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.610 -10.418 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.045 -9.732 1.064 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.174 -10.355 2.291 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.703 -9.185 0.981 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.349 -9.075 2.722 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.669 -7.597 1.784 1.00 0.00 H new ATOM 144 N GLY A 12 -6.864 -4.637 3.485 1.00 0.00 N ATOM 145 CA GLY A 12 -6.107 -3.927 4.499 1.00 0.00 C ATOM 146 C GLY A 12 -4.760 -4.569 4.758 1.00 0.00 C ATOM 147 O GLY A 12 -4.315 -4.667 5.898 1.00 0.00 O ATOM 0 H GLY A 12 -6.605 -4.414 2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.961 -2.894 4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.680 -3.900 5.426 1.00 0.00 H new ATOM 151 N THR A 13 -4.112 -5.009 3.691 1.00 0.00 N ATOM 152 CA THR A 13 -2.810 -5.650 3.781 1.00 0.00 C ATOM 153 C THR A 13 -2.084 -5.565 2.445 1.00 0.00 C ATOM 154 O THR A 13 -2.664 -5.877 1.408 1.00 0.00 O ATOM 155 CB THR A 13 -2.952 -7.137 4.181 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.414 -7.241 5.534 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.632 -7.885 4.025 1.00 0.00 C ATOM 0 H THR A 13 -4.473 -4.932 2.740 1.00 0.00 H new ATOM 0 HA THR A 13 -2.236 -5.127 4.546 1.00 0.00 H new ATOM 0 HB THR A 13 -3.681 -7.595 3.512 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.657 -6.351 5.866 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.768 -8.927 4.315 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.307 -7.837 2.986 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.876 -7.427 4.663 1.00 0.00 H new ATOM 165 N CYS A 14 -0.822 -5.155 2.480 1.00 0.00 N ATOM 166 CA CYS A 14 -0.023 -5.057 1.272 1.00 0.00 C ATOM 167 C CYS A 14 1.102 -6.076 1.333 1.00 0.00 C ATOM 168 O CYS A 14 1.911 -6.058 2.263 1.00 0.00 O ATOM 169 CB CYS A 14 0.551 -3.651 1.113 1.00 0.00 C ATOM 170 SG CYS A 14 -0.701 -2.331 1.212 1.00 0.00 S ATOM 0 H CYS A 14 -0.333 -4.886 3.334 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.658 -5.262 0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.302 -3.486 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.062 -3.583 0.152 1.00 0.00 H new ATOM 175 N TYR A 15 1.146 -6.966 0.356 1.00 0.00 N ATOM 176 CA TYR A 15 2.175 -7.990 0.315 1.00 0.00 C ATOM 177 C TYR A 15 3.474 -7.436 -0.260 1.00 0.00 C ATOM 178 O TYR A 15 4.555 -7.951 0.032 1.00 0.00 O ATOM 179 CB TYR A 15 1.700 -9.229 -0.460 1.00 0.00 C ATOM 180 CG TYR A 15 1.311 -8.971 -1.898 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.272 -8.730 -2.870 1.00 0.00 C ATOM 182 CD2 TYR A 15 -0.023 -8.971 -2.281 1.00 0.00 C ATOM 183 CE1 TYR A 15 1.921 -8.496 -4.181 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.386 -8.739 -3.594 1.00 0.00 C ATOM 185 CZ TYR A 15 0.590 -8.501 -4.541 1.00 0.00 C ATOM 186 OH TYR A 15 0.233 -8.268 -5.850 1.00 0.00 O ATOM 0 H TYR A 15 0.482 -7.000 -0.418 1.00 0.00 H new ATOM 0 HA TYR A 15 2.374 -8.305 1.339 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.493 -9.977 -0.442 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.845 -9.659 0.061 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.316 -8.726 -2.593 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.789 -9.155 -1.542 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.684 -8.310 -4.923 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.428 -8.744 -3.878 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.743 -8.307 -5.935 1.00 0.00 H new ATOM 196 N VAL A 16 3.365 -6.387 -1.076 1.00 0.00 N ATOM 197 CA VAL A 16 4.542 -5.772 -1.677 1.00 0.00 C ATOM 198 C VAL A 16 5.446 -5.208 -0.585 1.00 0.00 C ATOM 199 O VAL A 16 5.011 -4.416 0.256 1.00 0.00 O ATOM 200 CB VAL A 16 4.177 -4.652 -2.684 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.425 -3.939 -3.180 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.406 -5.222 -3.864 1.00 0.00 C ATOM 0 H VAL A 16 2.480 -5.950 -1.333 1.00 0.00 H new ATOM 0 HA VAL A 16 5.065 -6.551 -2.232 1.00 0.00 H new ATOM 0 HB VAL A 16 3.547 -3.930 -2.165 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.142 -3.158 -3.885 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.949 -3.492 -2.335 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.080 -4.655 -3.676 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.159 -4.420 -4.559 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.018 -5.967 -4.372 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.488 -5.688 -3.507 1.00 0.00 H new ATOM 212 N PRO A 17 6.716 -5.630 -0.577 1.00 0.00 N ATOM 213 CA PRO A 17 7.686 -5.190 0.422 1.00 0.00 C ATOM 214 C PRO A 17 7.963 -3.693 0.355 1.00 0.00 C ATOM 215 O PRO A 17 8.095 -3.120 -0.730 1.00 0.00 O ATOM 216 CB PRO A 17 8.950 -5.992 0.092 1.00 0.00 C ATOM 217 CG PRO A 17 8.774 -6.451 -1.315 1.00 0.00 C ATOM 218 CD PRO A 17 7.293 -6.583 -1.537 1.00 0.00 C ATOM 0 HA PRO A 17 7.319 -5.359 1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.844 -5.376 0.195 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.066 -6.838 0.769 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.209 -5.737 -2.014 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.278 -7.404 -1.478 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.017 -6.337 -2.562 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.948 -7.600 -1.350 1.00 0.00 H new ATOM 226 N ASP A 18 8.047 -3.080 1.535 1.00 0.00 N ATOM 227 CA ASP A 18 8.309 -1.648 1.669 1.00 0.00 C ATOM 228 C ASP A 18 7.140 -0.835 1.121 1.00 0.00 C ATOM 229 O ASP A 18 7.321 0.140 0.400 1.00 0.00 O ATOM 230 CB ASP A 18 9.616 -1.271 0.960 1.00 0.00 C ATOM 231 CG ASP A 18 10.167 0.073 1.386 1.00 0.00 C ATOM 232 OD1 ASP A 18 10.114 0.388 2.588 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.685 0.797 0.507 1.00 0.00 O ATOM 0 H ASP A 18 7.935 -3.563 2.426 1.00 0.00 H new ATOM 0 HA ASP A 18 8.417 -1.415 2.728 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.363 -2.040 1.158 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.446 -1.261 -0.117 1.00 0.00 H new ATOM 238 N CYS A 19 5.932 -1.249 1.469 1.00 0.00 N ATOM 239 CA CYS A 19 4.730 -0.561 1.019 1.00 0.00 C ATOM 240 C CYS A 19 3.674 -0.555 2.115 1.00 0.00 C ATOM 241 O CYS A 19 3.380 -1.585 2.720 1.00 0.00 O ATOM 242 CB CYS A 19 4.181 -1.201 -0.258 1.00 0.00 C ATOM 243 SG CYS A 19 5.123 -0.766 -1.756 1.00 0.00 S ATOM 0 H CYS A 19 5.757 -2.060 2.063 1.00 0.00 H new ATOM 0 HA CYS A 19 4.995 0.472 0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.182 -2.285 -0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.143 -0.895 -0.390 1.00 0.00 H new ATOM 248 N SER A 20 3.124 0.619 2.378 1.00 0.00 N ATOM 249 CA SER A 20 2.113 0.785 3.405 1.00 0.00 C ATOM 250 C SER A 20 0.719 0.813 2.794 1.00 0.00 C ATOM 251 O SER A 20 0.528 1.312 1.686 1.00 0.00 O ATOM 252 CB SER A 20 2.380 2.081 4.168 1.00 0.00 C ATOM 253 OG SER A 20 3.709 2.110 4.657 1.00 0.00 O ATOM 0 H SER A 20 3.366 1.480 1.887 1.00 0.00 H new ATOM 0 HA SER A 20 2.162 -0.061 4.091 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.209 2.936 3.513 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.680 2.171 4.998 1.00 0.00 H new ATOM 0 HG SER A 20 3.861 2.948 5.141 1.00 0.00 H new ATOM 259 N CYS A 21 -0.253 0.277 3.512 1.00 0.00 N ATOM 260 CA CYS A 21 -1.619 0.255 3.022 1.00 0.00 C ATOM 261 C CYS A 21 -2.249 1.636 3.125 1.00 0.00 C ATOM 262 O CYS A 21 -2.440 2.166 4.218 1.00 0.00 O ATOM 263 CB CYS A 21 -2.464 -0.761 3.794 1.00 0.00 C ATOM 264 SG CYS A 21 -4.218 -0.805 3.289 1.00 0.00 S ATOM 0 H CYS A 21 -0.122 -0.146 4.431 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.590 -0.043 1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.033 -1.753 3.660 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.409 -0.531 4.858 1.00 0.00 H new ATOM 269 N SER A 22 -2.583 2.197 1.981 1.00 0.00 N ATOM 270 CA SER A 22 -3.217 3.495 1.911 1.00 0.00 C ATOM 271 C SER A 22 -4.583 3.303 1.274 1.00 0.00 C ATOM 272 O SER A 22 -4.929 3.970 0.298 1.00 0.00 O ATOM 273 CB SER A 22 -2.339 4.436 1.092 1.00 0.00 C ATOM 274 OG SER A 22 -1.073 4.601 1.710 1.00 0.00 O ATOM 0 H SER A 22 -2.421 1.764 1.072 1.00 0.00 H new ATOM 0 HA SER A 22 -3.342 3.938 2.899 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.209 4.038 0.086 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.829 5.404 0.991 1.00 0.00 H new ATOM 0 HG SER A 22 -0.865 5.556 1.779 1.00 0.00 H new ATOM 280 N TRP A 23 -5.293 2.314 1.832 1.00 0.00 N ATOM 281 CA TRP A 23 -6.616 1.860 1.388 1.00 0.00 C ATOM 282 C TRP A 23 -7.373 2.868 0.524 1.00 0.00 C ATOM 283 O TRP A 23 -7.508 4.042 0.874 1.00 0.00 O ATOM 284 CB TRP A 23 -7.476 1.490 2.602 1.00 0.00 C ATOM 285 CG TRP A 23 -8.703 0.718 2.226 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.844 -0.638 2.206 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.948 1.259 1.770 1.00 0.00 C ATOM 288 NE1 TRP A 23 -10.107 -0.975 1.781 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.802 0.174 1.503 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.420 2.559 1.567 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -12.102 0.354 1.038 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.705 2.734 1.104 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.533 1.641 0.845 1.00 0.00 C ATOM 0 H TRP A 23 -4.948 1.789 2.635 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.431 0.991 0.756 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.880 0.901 3.299 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.770 2.400 3.125 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.075 -1.344 2.484 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.468 -1.924 1.688 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.788 3.411 1.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.747 -0.489 0.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.078 3.734 0.939 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.536 1.813 0.484 1.00 0.00 H new ATOM 304 N PRO A 24 -7.885 2.405 -0.631 1.00 0.00 N ATOM 305 CA PRO A 24 -7.746 1.008 -1.071 1.00 0.00 C ATOM 306 C PRO A 24 -6.424 0.675 -1.773 1.00 0.00 C ATOM 307 O PRO A 24 -6.191 -0.479 -2.123 1.00 0.00 O ATOM 308 CB PRO A 24 -8.887 0.866 -2.065 1.00 0.00 C ATOM 309 CG PRO A 24 -9.011 2.219 -2.679 1.00 0.00 C ATOM 310 CD PRO A 24 -8.660 3.207 -1.595 1.00 0.00 C ATOM 0 HA PRO A 24 -7.764 0.334 -0.214 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.668 0.107 -2.816 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.811 0.568 -1.570 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.340 2.322 -3.532 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.023 2.388 -3.047 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.075 4.039 -1.986 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.553 3.632 -1.136 1.00 0.00 H new ATOM 318 N ILE A 25 -5.580 1.665 -2.017 1.00 0.00 N ATOM 319 CA ILE A 25 -4.321 1.420 -2.718 1.00 0.00 C ATOM 320 C ILE A 25 -3.119 1.458 -1.773 1.00 0.00 C ATOM 321 O ILE A 25 -3.109 2.181 -0.797 1.00 0.00 O ATOM 322 CB ILE A 25 -4.108 2.450 -3.850 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.338 2.500 -4.761 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.865 2.113 -4.661 1.00 0.00 C ATOM 325 CD1 ILE A 25 -5.180 3.445 -5.930 1.00 0.00 C ATOM 0 H ILE A 25 -5.737 2.636 -1.746 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.394 0.419 -3.143 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.965 3.431 -3.397 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.543 1.498 -5.138 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.205 2.803 -4.173 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.735 2.852 -5.452 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.992 2.122 -4.009 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.977 1.123 -5.104 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.087 3.432 -6.534 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.005 4.455 -5.560 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.333 3.131 -6.540 1.00 0.00 H new ATOM 337 N CYS A 26 -2.094 0.687 -2.076 1.00 0.00 N ATOM 338 CA CYS A 26 -0.898 0.678 -1.245 1.00 0.00 C ATOM 339 C CYS A 26 0.071 1.763 -1.702 1.00 0.00 C ATOM 340 O CYS A 26 0.352 1.893 -2.897 1.00 0.00 O ATOM 341 CB CYS A 26 -0.217 -0.688 -1.280 1.00 0.00 C ATOM 342 SG CYS A 26 -1.277 -2.053 -0.714 1.00 0.00 S ATOM 0 H CYS A 26 -2.060 0.063 -2.882 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.198 0.882 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.111 -0.894 -2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.678 -0.653 -0.658 1.00 0.00 H new ATOM 347 N MET A 27 0.580 2.542 -0.753 1.00 0.00 N ATOM 348 CA MET A 27 1.513 3.615 -1.067 1.00 0.00 C ATOM 349 C MET A 27 2.749 3.540 -0.181 1.00 0.00 C ATOM 350 O MET A 27 2.668 3.250 1.012 1.00 0.00 O ATOM 351 CB MET A 27 0.861 4.994 -0.899 1.00 0.00 C ATOM 352 CG MET A 27 -0.405 5.188 -1.716 1.00 0.00 C ATOM 353 SD MET A 27 -0.864 6.923 -1.911 1.00 0.00 S ATOM 354 CE MET A 27 -1.033 7.442 -0.204 1.00 0.00 C ATOM 0 H MET A 27 0.361 2.449 0.239 1.00 0.00 H new ATOM 0 HA MET A 27 1.805 3.486 -2.109 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.627 5.147 0.155 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.582 5.761 -1.180 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.266 4.742 -2.701 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.225 4.653 -1.237 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.102 8.529 -0.159 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.935 7.003 0.222 1.00 0.00 H new ATOM 0 HE3 MET A 27 -0.164 7.110 0.365 1.00 0.00 H new ATOM 364 N LYS A 28 3.886 3.837 -0.776 1.00 0.00 N ATOM 365 CA LYS A 28 5.153 3.853 -0.074 1.00 0.00 C ATOM 366 C LYS A 28 5.495 5.290 0.290 1.00 0.00 C ATOM 367 O LYS A 28 5.844 6.090 -0.580 1.00 0.00 O ATOM 368 CB LYS A 28 6.253 3.228 -0.941 1.00 0.00 C ATOM 369 CG LYS A 28 7.655 3.718 -0.615 1.00 0.00 C ATOM 370 CD LYS A 28 8.649 2.579 -0.599 1.00 0.00 C ATOM 371 CE LYS A 28 8.632 1.783 -1.894 1.00 0.00 C ATOM 372 NZ LYS A 28 9.456 0.554 -1.781 1.00 0.00 N ATOM 0 H LYS A 28 3.958 4.075 -1.765 1.00 0.00 H new ATOM 0 HA LYS A 28 5.077 3.261 0.838 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.222 2.145 -0.823 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.040 3.441 -1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.963 4.461 -1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.652 4.214 0.356 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.650 2.975 -0.431 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.425 1.915 0.236 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.606 1.514 -2.145 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.008 2.402 -2.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.007 0.424 -2.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.104 0.643 -0.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.835 -0.268 -1.638 1.00 0.00 H new ATOM 386 N ASN A 29 5.368 5.612 1.572 1.00 0.00 N ATOM 387 CA ASN A 29 5.644 6.961 2.070 1.00 0.00 C ATOM 388 C ASN A 29 4.830 8.004 1.306 1.00 0.00 C ATOM 389 O ASN A 29 5.298 9.113 1.059 1.00 0.00 O ATOM 390 CB ASN A 29 7.142 7.280 1.969 1.00 0.00 C ATOM 391 CG ASN A 29 7.986 6.395 2.864 1.00 0.00 C ATOM 392 OD1 ASN A 29 7.827 6.390 4.082 1.00 0.00 O ATOM 393 ND2 ASN A 29 8.892 5.636 2.264 1.00 0.00 N ATOM 0 H ASN A 29 5.073 4.954 2.293 1.00 0.00 H new ATOM 0 HA ASN A 29 5.349 6.997 3.119 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.467 7.161 0.935 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.307 8.324 2.236 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.488 5.019 2.817 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.994 5.669 1.250 1.00 0.00 H new TER 400 ASN A 29