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 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 20 THR OG1 : rot -56:sc= 1.26 USER MOD Set 1.2: A 22 SER OG : rot 67:sc= 0.676 USER MOD Set 1.3: A 27 LYS NZ :NH3+ -153:sc= -1.29! (180deg=-2.86!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.243 (180deg=-0.243) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0732 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -80:sc= -3.17! USER MOD Single : A 17 GLN : amide:sc= -1.05 X(o=-1,f=-1) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.656 7.183 5.144 1.00 0.00 N ATOM 2 CA GLY A 1 3.405 8.316 4.271 1.00 0.00 C ATOM 3 C GLY A 1 4.043 8.176 2.897 1.00 0.00 C ATOM 4 O GLY A 1 4.032 9.119 2.110 1.00 0.00 O ATOM 0 H2 GLY A 1 3.194 7.343 6.062 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.329 8.442 4.152 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.781 9.222 4.747 1.00 0.00 H new ATOM 8 N LEU A 2 4.582 6.999 2.593 1.00 0.00 N ATOM 9 CA LEU A 2 5.205 6.763 1.296 1.00 0.00 C ATOM 10 C LEU A 2 4.527 5.597 0.586 1.00 0.00 C ATOM 11 O LEU A 2 4.605 4.451 1.034 1.00 0.00 O ATOM 12 CB LEU A 2 6.707 6.469 1.442 1.00 0.00 C ATOM 13 CG LEU A 2 7.620 7.682 1.675 1.00 0.00 C ATOM 14 CD1 LEU A 2 7.320 8.783 0.669 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.494 8.202 3.099 1.00 0.00 C ATOM 0 H LEU A 2 4.600 6.198 3.224 1.00 0.00 H new ATOM 0 HA LEU A 2 5.085 7.670 0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.840 5.776 2.273 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.044 5.956 0.541 1.00 0.00 H new ATOM 0 HG LEU A 2 8.650 7.357 1.530 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.978 9.632 0.852 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.485 8.408 -0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.282 9.099 0.774 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.152 9.060 3.232 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.463 8.503 3.287 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.776 7.416 3.800 1.00 0.00 H new ATOM 27 N PRO A 3 3.853 5.872 -0.537 1.00 0.00 N ATOM 28 CA PRO A 3 3.153 4.858 -1.328 1.00 0.00 C ATOM 29 C PRO A 3 4.106 4.067 -2.225 1.00 0.00 C ATOM 30 O PRO A 3 3.818 3.818 -3.395 1.00 0.00 O ATOM 31 CB PRO A 3 2.174 5.678 -2.185 1.00 0.00 C ATOM 32 CG PRO A 3 2.355 7.108 -1.778 1.00 0.00 C ATOM 33 CD PRO A 3 3.707 7.198 -1.137 1.00 0.00 C ATOM 0 HA PRO A 3 2.666 4.116 -0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.383 5.547 -3.247 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.147 5.354 -2.019 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.290 7.769 -2.642 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.574 7.416 -1.082 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.491 7.403 -1.866 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.751 7.990 -0.390 1.00 0.00 H new ATOM 41 N VAL A 4 5.244 3.688 -1.672 1.00 0.00 N ATOM 42 CA VAL A 4 6.251 2.946 -2.420 1.00 0.00 C ATOM 43 C VAL A 4 6.285 1.469 -2.042 1.00 0.00 C ATOM 44 O VAL A 4 7.353 0.872 -1.892 1.00 0.00 O ATOM 45 CB VAL A 4 7.654 3.545 -2.229 1.00 0.00 C ATOM 46 CG1 VAL A 4 7.793 4.846 -3.005 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.956 3.770 -0.753 1.00 0.00 C ATOM 0 H VAL A 4 5.498 3.881 -0.703 1.00 0.00 H new ATOM 0 HA VAL A 4 5.962 3.029 -3.468 1.00 0.00 H new ATOM 0 HB VAL A 4 8.379 2.831 -2.619 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.793 5.253 -2.856 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.633 4.656 -4.066 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.053 5.563 -2.649 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.954 4.194 -0.646 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.223 4.458 -0.332 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.907 2.819 -0.223 1.00 0.00 H new ATOM 57 N CYS A 5 5.118 0.879 -1.901 1.00 0.00 N ATOM 58 CA CYS A 5 5.023 -0.535 -1.558 1.00 0.00 C ATOM 59 C CYS A 5 5.002 -1.371 -2.830 1.00 0.00 C ATOM 60 O CYS A 5 5.522 -2.482 -2.867 1.00 0.00 O ATOM 61 CB CYS A 5 3.783 -0.808 -0.708 1.00 0.00 C ATOM 62 SG CYS A 5 3.574 0.373 0.669 1.00 0.00 S ATOM 0 H CYS A 5 4.220 1.349 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 5 5.896 -0.813 -0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.899 -0.772 -1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.844 -1.819 -0.304 1.00 0.00 H new ATOM 67 N GLY A 6 4.411 -0.805 -3.876 1.00 0.00 N ATOM 68 CA GLY A 6 4.334 -1.484 -5.155 1.00 0.00 C ATOM 69 C GLY A 6 3.184 -2.465 -5.228 1.00 0.00 C ATOM 70 O GLY A 6 3.214 -3.411 -6.009 1.00 0.00 O ATOM 0 H GLY A 6 3.981 0.120 -3.860 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.226 -0.744 -5.948 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.269 -2.013 -5.338 1.00 0.00 H new ATOM 74 N GLU A 7 2.161 -2.225 -4.419 1.00 0.00 N ATOM 75 CA GLU A 7 0.988 -3.083 -4.395 1.00 0.00 C ATOM 76 C GLU A 7 -0.272 -2.241 -4.442 1.00 0.00 C ATOM 77 O GLU A 7 -0.293 -1.106 -3.954 1.00 0.00 O ATOM 78 CB GLU A 7 0.956 -3.939 -3.129 1.00 0.00 C ATOM 79 CG GLU A 7 2.238 -4.708 -2.866 1.00 0.00 C ATOM 80 CD GLU A 7 2.187 -5.472 -1.564 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.359 -6.396 -1.442 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.961 -5.135 -0.646 1.00 0.00 O ATOM 0 H GLU A 7 2.122 -1.440 -3.769 1.00 0.00 H new ATOM 0 HA GLU A 7 1.038 -3.736 -5.266 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.749 -3.296 -2.274 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.130 -4.646 -3.203 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.418 -5.403 -3.686 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.078 -4.014 -2.846 1.00 0.00 H new ATOM 89 N THR A 8 -1.324 -2.802 -5.007 1.00 0.00 N ATOM 90 CA THR A 8 -2.593 -2.113 -5.087 1.00 0.00 C ATOM 91 C THR A 8 -3.504 -2.582 -3.964 1.00 0.00 C ATOM 92 O THR A 8 -3.517 -3.759 -3.609 1.00 0.00 O ATOM 93 CB THR A 8 -3.289 -2.325 -6.439 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.306 -3.718 -6.777 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.593 -1.537 -7.540 1.00 0.00 C ATOM 0 H THR A 8 -1.322 -3.736 -5.418 1.00 0.00 H new ATOM 0 HA THR A 8 -2.391 -1.047 -4.987 1.00 0.00 H new ATOM 0 HB THR A 8 -4.314 -1.965 -6.350 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.754 -3.840 -7.640 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.106 -1.705 -8.487 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.617 -0.475 -7.298 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.558 -1.867 -7.625 1.00 0.00 H new ATOM 103 N CYS A 9 -4.259 -1.664 -3.401 1.00 0.00 N ATOM 104 CA CYS A 9 -5.157 -2.005 -2.310 1.00 0.00 C ATOM 105 C CYS A 9 -6.609 -1.827 -2.702 1.00 0.00 C ATOM 106 O CYS A 9 -7.421 -1.365 -1.903 1.00 0.00 O ATOM 107 CB CYS A 9 -4.852 -1.176 -1.067 1.00 0.00 C ATOM 108 SG CYS A 9 -3.763 -1.995 0.141 1.00 0.00 S ATOM 0 H CYS A 9 -4.272 -0.682 -3.675 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.991 -3.058 -2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.390 -0.238 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.791 -0.922 -0.576 1.00 0.00 H new ATOM 113 N THR A 10 -6.949 -2.220 -3.918 1.00 0.00 N ATOM 114 CA THR A 10 -8.324 -2.123 -4.361 1.00 0.00 C ATOM 115 C THR A 10 -9.129 -3.224 -3.678 1.00 0.00 C ATOM 116 O THR A 10 -10.288 -3.035 -3.318 1.00 0.00 O ATOM 117 CB THR A 10 -8.457 -2.205 -5.901 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.821 -2.002 -6.289 1.00 0.00 O ATOM 119 CG2 THR A 10 -7.962 -3.541 -6.442 1.00 0.00 C ATOM 0 H THR A 10 -6.300 -2.604 -4.605 1.00 0.00 H new ATOM 0 HA THR A 10 -8.715 -1.145 -4.081 1.00 0.00 H new ATOM 0 HB THR A 10 -7.833 -1.419 -6.326 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.895 -2.054 -7.265 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.073 -3.558 -7.526 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.912 -3.672 -6.182 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.547 -4.350 -6.005 1.00 0.00 H new ATOM 127 N LEU A 11 -8.476 -4.366 -3.480 1.00 0.00 N ATOM 128 CA LEU A 11 -9.079 -5.504 -2.808 1.00 0.00 C ATOM 129 C LEU A 11 -8.982 -5.299 -1.296 1.00 0.00 C ATOM 130 O LEU A 11 -9.886 -5.656 -0.545 1.00 0.00 O ATOM 131 CB LEU A 11 -8.368 -6.800 -3.240 1.00 0.00 C ATOM 132 CG LEU A 11 -9.105 -8.120 -2.953 1.00 0.00 C ATOM 133 CD1 LEU A 11 -8.971 -8.528 -1.492 1.00 0.00 C ATOM 134 CD2 LEU A 11 -10.573 -8.011 -3.342 1.00 0.00 C ATOM 0 H LEU A 11 -7.515 -4.524 -3.782 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.130 -5.589 -3.083 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.177 -6.743 -4.312 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.398 -6.837 -2.745 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.639 -8.896 -3.560 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.504 -9.464 -1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.917 -8.661 -1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.396 -7.751 -0.857 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.076 -8.955 -3.131 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.043 -7.213 -2.768 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.652 -7.788 -4.406 1.00 0.00 H new ATOM 146 N GLY A 12 -7.862 -4.722 -0.868 1.00 0.00 N ATOM 147 CA GLY A 12 -7.637 -4.479 0.543 1.00 0.00 C ATOM 148 C GLY A 12 -6.567 -5.392 1.102 1.00 0.00 C ATOM 149 O GLY A 12 -6.730 -5.981 2.169 1.00 0.00 O ATOM 0 H GLY A 12 -7.104 -4.418 -1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.343 -3.440 0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.567 -4.629 1.091 1.00 0.00 H new ATOM 153 N THR A 13 -5.470 -5.515 0.366 1.00 0.00 N ATOM 154 CA THR A 13 -4.363 -6.367 0.767 1.00 0.00 C ATOM 155 C THR A 13 -3.022 -5.702 0.469 1.00 0.00 C ATOM 156 O THR A 13 -2.874 -5.030 -0.551 1.00 0.00 O ATOM 157 CB THR A 13 -4.419 -7.720 0.028 1.00 0.00 C ATOM 158 OG1 THR A 13 -4.689 -7.500 -1.365 1.00 0.00 O ATOM 159 CG2 THR A 13 -5.481 -8.634 0.621 1.00 0.00 C ATOM 0 H THR A 13 -5.325 -5.030 -0.519 1.00 0.00 H new ATOM 0 HA THR A 13 -4.454 -6.531 1.841 1.00 0.00 H new ATOM 0 HB THR A 13 -3.452 -8.209 0.143 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.722 -8.361 -1.832 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.493 -9.578 0.077 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.254 -8.823 1.670 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.458 -8.157 0.541 1.00 0.00 H new ATOM 167 N CYS A 14 -2.056 -5.910 1.352 1.00 0.00 N ATOM 168 CA CYS A 14 -0.722 -5.355 1.188 1.00 0.00 C ATOM 169 C CYS A 14 0.265 -6.241 1.937 1.00 0.00 C ATOM 170 O CYS A 14 0.100 -6.495 3.132 1.00 0.00 O ATOM 171 CB CYS A 14 -0.664 -3.917 1.714 1.00 0.00 C ATOM 172 SG CYS A 14 0.673 -2.912 0.994 1.00 0.00 S ATOM 0 H CYS A 14 -2.175 -6.466 2.199 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.463 -5.327 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.618 -3.430 1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.541 -3.943 2.797 1.00 0.00 H new ATOM 177 N TYR A 15 1.253 -6.747 1.222 1.00 0.00 N ATOM 178 CA TYR A 15 2.246 -7.644 1.798 1.00 0.00 C ATOM 179 C TYR A 15 3.439 -6.888 2.372 1.00 0.00 C ATOM 180 O TYR A 15 4.187 -7.431 3.189 1.00 0.00 O ATOM 181 CB TYR A 15 2.733 -8.654 0.751 1.00 0.00 C ATOM 182 CG TYR A 15 1.690 -9.671 0.328 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.462 -9.276 -0.191 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.938 -11.033 0.450 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.485 -10.203 -0.574 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.995 -11.968 0.068 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.214 -11.548 -0.444 1.00 0.00 C ATOM 188 OH TYR A 15 -1.155 -12.476 -0.825 1.00 0.00 O ATOM 0 H TYR A 15 1.392 -6.551 0.231 1.00 0.00 H new ATOM 0 HA TYR A 15 1.758 -8.173 2.616 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.071 -8.110 -0.131 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.598 -9.184 1.150 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.245 -8.223 -0.296 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.884 -11.366 0.850 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.434 -9.877 -0.974 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.204 -13.023 0.170 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.806 -13.378 -0.669 1.00 0.00 H new ATOM 198 N THR A 16 3.632 -5.650 1.935 1.00 0.00 N ATOM 199 CA THR A 16 4.750 -4.857 2.407 1.00 0.00 C ATOM 200 C THR A 16 4.607 -4.489 3.883 1.00 0.00 C ATOM 201 O THR A 16 3.511 -4.493 4.445 1.00 0.00 O ATOM 202 CB THR A 16 4.956 -3.607 1.565 1.00 0.00 C ATOM 203 OG1 THR A 16 3.729 -3.241 0.933 1.00 0.00 O ATOM 204 CG2 THR A 16 6.031 -3.834 0.513 1.00 0.00 C ATOM 0 H THR A 16 3.031 -5.179 1.259 1.00 0.00 H new ATOM 0 HA THR A 16 5.636 -5.483 2.301 1.00 0.00 H new ATOM 0 HB THR A 16 5.281 -2.800 2.221 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.588 -3.802 0.142 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.160 -2.926 -0.077 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.972 -4.086 1.003 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.732 -4.653 -0.142 1.00 0.00 H new ATOM 212 N GLN A 17 5.734 -4.204 4.511 1.00 0.00 N ATOM 213 CA GLN A 17 5.767 -3.876 5.932 1.00 0.00 C ATOM 214 C GLN A 17 5.469 -2.404 6.185 1.00 0.00 C ATOM 215 O GLN A 17 6.003 -1.523 5.510 1.00 0.00 O ATOM 216 CB GLN A 17 7.124 -4.239 6.545 1.00 0.00 C ATOM 217 CG GLN A 17 7.447 -5.731 6.525 1.00 0.00 C ATOM 218 CD GLN A 17 7.682 -6.272 5.127 1.00 0.00 C ATOM 219 OE1 GLN A 17 8.583 -5.826 4.420 1.00 0.00 O ATOM 220 NE2 GLN A 17 6.860 -7.223 4.712 1.00 0.00 N ATOM 0 H GLN A 17 6.648 -4.192 4.058 1.00 0.00 H new ATOM 0 HA GLN A 17 4.986 -4.467 6.410 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.907 -3.703 6.008 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.148 -3.888 7.577 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.334 -5.912 7.132 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.627 -6.280 6.987 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.124 -7.567 5.329 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.962 -7.612 3.775 1.00 0.00 H new ATOM 229 N GLY A 18 4.615 -2.155 7.174 1.00 0.00 N ATOM 230 CA GLY A 18 4.241 -0.795 7.538 1.00 0.00 C ATOM 231 C GLY A 18 3.314 -0.150 6.527 1.00 0.00 C ATOM 232 O GLY A 18 2.823 0.961 6.735 1.00 0.00 O ATOM 0 H GLY A 18 4.169 -2.879 7.737 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.756 -0.805 8.514 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.142 -0.189 7.636 1.00 0.00 H new ATOM 236 N CYS A 19 3.094 -0.844 5.426 1.00 0.00 N ATOM 237 CA CYS A 19 2.246 -0.359 4.357 1.00 0.00 C ATOM 238 C CYS A 19 0.775 -0.420 4.745 1.00 0.00 C ATOM 239 O CYS A 19 0.323 -1.374 5.376 1.00 0.00 O ATOM 240 CB CYS A 19 2.540 -1.155 3.089 1.00 0.00 C ATOM 241 SG CYS A 19 4.124 -0.683 2.314 1.00 0.00 S ATOM 0 H CYS A 19 3.500 -1.763 5.249 1.00 0.00 H new ATOM 0 HA CYS A 19 2.466 0.692 4.167 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.560 -2.218 3.328 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.731 -1.004 2.374 1.00 0.00 H new ATOM 246 N THR A 20 0.038 0.619 4.376 1.00 0.00 N ATOM 247 CA THR A 20 -1.373 0.705 4.688 1.00 0.00 C ATOM 248 C THR A 20 -2.173 0.922 3.421 1.00 0.00 C ATOM 249 O THR A 20 -1.756 1.676 2.534 1.00 0.00 O ATOM 250 CB THR A 20 -1.671 1.850 5.681 1.00 0.00 C ATOM 251 OG1 THR A 20 -1.086 3.079 5.216 1.00 0.00 O ATOM 252 CG2 THR A 20 -1.137 1.521 7.068 1.00 0.00 C ATOM 0 H THR A 20 0.402 1.417 3.856 1.00 0.00 H new ATOM 0 HA THR A 20 -1.662 -0.236 5.155 1.00 0.00 H new ATOM 0 HB THR A 20 -2.753 1.967 5.744 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.124 2.952 5.078 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.360 2.343 7.748 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.610 0.610 7.433 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.058 1.374 7.017 1.00 0.00 H new ATOM 260 N CYS A 21 -3.310 0.258 3.332 1.00 0.00 N ATOM 261 CA CYS A 21 -4.162 0.374 2.167 1.00 0.00 C ATOM 262 C CYS A 21 -4.624 1.806 1.955 1.00 0.00 C ATOM 263 O CYS A 21 -5.249 2.415 2.821 1.00 0.00 O ATOM 264 CB CYS A 21 -5.355 -0.572 2.275 1.00 0.00 C ATOM 265 SG CYS A 21 -4.970 -2.272 1.752 1.00 0.00 S ATOM 0 H CYS A 21 -3.664 -0.368 4.055 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.573 0.087 1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.707 -0.587 3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.172 -0.187 1.665 1.00 0.00 H new ATOM 270 N SER A 22 -4.300 2.323 0.788 1.00 0.00 N ATOM 271 CA SER A 22 -4.653 3.669 0.393 1.00 0.00 C ATOM 272 C SER A 22 -5.176 3.602 -1.029 1.00 0.00 C ATOM 273 O SER A 22 -4.467 3.954 -1.969 1.00 0.00 O ATOM 274 CB SER A 22 -3.426 4.580 0.474 1.00 0.00 C ATOM 275 OG SER A 22 -2.748 4.408 1.712 1.00 0.00 O ATOM 0 H SER A 22 -3.776 1.812 0.078 1.00 0.00 H new ATOM 0 HA SER A 22 -5.413 4.081 1.057 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.748 4.358 -0.350 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.732 5.620 0.364 1.00 0.00 H new ATOM 0 HG SER A 22 -2.360 3.509 1.750 1.00 0.00 H new ATOM 281 N TRP A 23 -6.399 3.076 -1.160 1.00 0.00 N ATOM 282 CA TRP A 23 -7.055 2.866 -2.451 1.00 0.00 C ATOM 283 C TRP A 23 -6.694 3.938 -3.477 1.00 0.00 C ATOM 284 O TRP A 23 -6.810 5.134 -3.219 1.00 0.00 O ATOM 285 CB TRP A 23 -8.575 2.817 -2.275 1.00 0.00 C ATOM 286 CG TRP A 23 -9.294 2.317 -3.493 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.301 1.038 -3.974 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.090 3.089 -4.399 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.061 0.966 -5.116 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.557 2.212 -5.397 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.460 4.435 -4.461 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.371 2.638 -6.443 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.267 4.858 -5.499 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.716 3.962 -6.478 1.00 0.00 C ATOM 0 H TRP A 23 -6.965 2.782 -0.364 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.693 1.911 -2.833 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.816 2.174 -1.429 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.939 3.815 -2.030 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.784 0.205 -3.522 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.229 0.123 -5.665 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.121 5.133 -3.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.718 1.949 -7.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.557 5.897 -5.557 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.347 4.323 -7.276 1.00 0.00 H new ATOM 305 N PRO A 24 -6.233 3.498 -4.655 1.00 0.00 N ATOM 306 CA PRO A 24 -6.089 2.086 -4.978 1.00 0.00 C ATOM 307 C PRO A 24 -4.666 1.545 -4.780 1.00 0.00 C ATOM 308 O PRO A 24 -4.317 0.506 -5.338 1.00 0.00 O ATOM 309 CB PRO A 24 -6.459 2.077 -6.461 1.00 0.00 C ATOM 310 CG PRO A 24 -6.078 3.436 -6.982 1.00 0.00 C ATOM 311 CD PRO A 24 -5.833 4.334 -5.786 1.00 0.00 C ATOM 0 HA PRO A 24 -6.698 1.451 -4.335 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.925 1.290 -6.993 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.524 1.889 -6.598 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.184 3.371 -7.602 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.872 3.842 -7.609 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.788 4.634 -5.715 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.424 5.248 -5.841 1.00 0.00 H new ATOM 319 N ILE A 25 -3.848 2.234 -3.994 1.00 0.00 N ATOM 320 CA ILE A 25 -2.471 1.792 -3.763 1.00 0.00 C ATOM 321 C ILE A 25 -2.220 1.449 -2.297 1.00 0.00 C ATOM 322 O ILE A 25 -3.153 1.281 -1.512 1.00 0.00 O ATOM 323 CB ILE A 25 -1.457 2.875 -4.202 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.540 4.098 -3.272 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.701 3.273 -5.654 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.811 5.319 -3.791 1.00 0.00 C ATOM 0 H ILE A 25 -4.107 3.093 -3.508 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.332 0.893 -4.363 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.451 2.463 -4.128 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.588 4.353 -3.117 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.130 3.829 -2.299 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.980 4.036 -5.948 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.587 2.399 -6.295 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.711 3.669 -5.758 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.918 6.137 -3.078 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.246 5.085 -3.919 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.236 5.616 -4.750 1.00 0.00 H new ATOM 338 N CYS A 26 -0.950 1.369 -1.939 1.00 0.00 N ATOM 339 CA CYS A 26 -0.543 1.073 -0.580 1.00 0.00 C ATOM 340 C CYS A 26 0.530 2.077 -0.169 1.00 0.00 C ATOM 341 O CYS A 26 1.360 2.470 -0.988 1.00 0.00 O ATOM 342 CB CYS A 26 -0.036 -0.363 -0.479 1.00 0.00 C ATOM 343 SG CYS A 26 0.025 -1.002 1.220 1.00 0.00 S ATOM 0 H CYS A 26 -0.173 1.508 -2.585 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.392 1.162 0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.680 -1.008 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.962 -0.417 -0.914 1.00 0.00 H new ATOM 348 N LYS A 27 0.464 2.542 1.070 1.00 0.00 N ATOM 349 CA LYS A 27 1.388 3.565 1.561 1.00 0.00 C ATOM 350 C LYS A 27 1.926 3.251 2.956 1.00 0.00 C ATOM 351 O LYS A 27 1.155 3.037 3.886 1.00 0.00 O ATOM 352 CB LYS A 27 0.622 4.891 1.587 1.00 0.00 C ATOM 353 CG LYS A 27 1.308 6.012 2.342 1.00 0.00 C ATOM 354 CD LYS A 27 0.356 7.175 2.594 1.00 0.00 C ATOM 355 CE LYS A 27 -0.532 6.946 3.818 1.00 0.00 C ATOM 356 NZ LYS A 27 -1.470 5.796 3.662 1.00 0.00 N ATOM 0 H LYS A 27 -0.220 2.229 1.759 1.00 0.00 H new ATOM 0 HA LYS A 27 2.254 3.608 0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.452 5.215 0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.358 4.719 2.033 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.685 5.635 3.293 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.170 6.362 1.774 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.933 8.090 2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.272 7.324 1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.100 6.774 4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.107 7.851 4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.310 5.950 4.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.759 5.717 2.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.995 4.918 3.956 1.00 0.00 H new ATOM 370 N ARG A 28 3.246 3.276 3.107 1.00 0.00 N ATOM 371 CA ARG A 28 3.866 3.039 4.407 1.00 0.00 C ATOM 372 C ARG A 28 4.586 4.286 4.881 1.00 0.00 C ATOM 373 O ARG A 28 5.365 4.877 4.137 1.00 0.00 O ATOM 374 CB ARG A 28 4.843 1.861 4.378 1.00 0.00 C ATOM 375 CG ARG A 28 5.990 1.997 3.389 1.00 0.00 C ATOM 376 CD ARG A 28 7.030 0.908 3.615 1.00 0.00 C ATOM 377 NE ARG A 28 8.129 0.972 2.650 1.00 0.00 N ATOM 378 CZ ARG A 28 8.024 0.613 1.370 1.00 0.00 C ATOM 379 NH1 ARG A 28 6.894 0.091 0.911 1.00 0.00 N ATOM 380 NH2 ARG A 28 9.059 0.752 0.550 1.00 0.00 N ATOM 0 H ARG A 28 3.905 3.457 2.350 1.00 0.00 H new ATOM 0 HA ARG A 28 3.065 2.788 5.102 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.259 1.730 5.377 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.287 0.954 4.143 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.607 1.935 2.370 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.454 2.977 3.496 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.432 0.998 4.624 1.00 0.00 H new ATOM 0 HD3 ARG A 28 6.549 -0.068 3.549 1.00 0.00 H new ATOM 0 HE ARG A 28 9.033 1.313 2.978 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.100 -0.038 1.538 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.819 -0.182 -0.069 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.938 1.134 0.899 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.975 0.476 -0.428 1.00 0.00 H new ATOM 394 N ASN A 29 4.313 4.674 6.119 1.00 0.00 N ATOM 395 CA ASN A 29 4.923 5.860 6.736 1.00 0.00 C ATOM 396 C ASN A 29 4.780 7.096 5.846 1.00 0.00 C ATOM 397 O ASN A 29 5.662 7.948 5.803 1.00 0.00 O ATOM 398 CB ASN A 29 6.402 5.612 7.055 1.00 0.00 C ATOM 399 CG ASN A 29 6.597 4.557 8.127 1.00 0.00 C ATOM 400 OD1 ASN A 29 6.047 4.658 9.221 1.00 0.00 O ATOM 401 ND2 ASN A 29 7.387 3.538 7.823 1.00 0.00 N ATOM 0 H ASN A 29 3.663 4.180 6.730 1.00 0.00 H new ATOM 0 HA ASN A 29 4.388 6.049 7.667 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.919 5.302 6.147 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.861 6.545 7.381 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.556 2.802 8.508 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.826 3.490 6.903 1.00 0.00 H new