USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 210 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 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 121:sc= 0.0184 (180deg=-0.113) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0246 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 91:sc= 1.19 USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0154) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -138:sc= 1.03 (180deg=-0.459) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.0574 F(o=-1.9!,f=-0.057) USER MOD Single : A 30 THR OG1 : rot 85:sc= 0.00259 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.842 0.928 -5.974 1.00 0.00 N ATOM 2 CA CYS A 1 0.886 -0.521 -6.033 1.00 0.00 C ATOM 3 C CYS A 1 -0.453 -1.063 -6.510 1.00 0.00 C ATOM 4 O CYS A 1 -1.508 -0.605 -6.075 1.00 0.00 O ATOM 5 CB CYS A 1 1.240 -1.118 -4.668 1.00 0.00 C ATOM 6 SG CYS A 1 2.839 -0.565 -4.000 1.00 0.00 S ATOM 0 H3 CYS A 1 1.043 1.242 -5.003 1.00 0.00 H new ATOM 0 HA CYS A 1 1.663 -0.810 -6.741 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.454 -0.861 -3.957 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.251 -2.205 -4.752 1.00 0.00 H new ATOM 11 N GLY A 2 -0.394 -2.038 -7.405 1.00 0.00 N ATOM 12 CA GLY A 2 -1.598 -2.645 -7.952 1.00 0.00 C ATOM 13 C GLY A 2 -2.321 -3.526 -6.950 1.00 0.00 C ATOM 14 O GLY A 2 -2.459 -4.729 -7.161 1.00 0.00 O ATOM 0 H GLY A 2 0.476 -2.426 -7.768 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.273 -1.859 -8.292 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.334 -3.239 -8.827 1.00 0.00 H new ATOM 18 N GLU A 3 -2.776 -2.924 -5.863 1.00 0.00 N ATOM 19 CA GLU A 3 -3.482 -3.641 -4.816 1.00 0.00 C ATOM 20 C GLU A 3 -4.541 -2.772 -4.167 1.00 0.00 C ATOM 21 O GLU A 3 -4.728 -1.611 -4.529 1.00 0.00 O ATOM 22 CB GLU A 3 -2.520 -4.097 -3.724 1.00 0.00 C ATOM 23 CG GLU A 3 -1.936 -5.474 -3.933 1.00 0.00 C ATOM 24 CD GLU A 3 -1.263 -5.974 -2.679 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.916 -5.975 -1.615 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.082 -6.348 -2.744 1.00 0.00 O ATOM 0 H GLU A 3 -2.666 -1.926 -5.683 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.951 -4.503 -5.291 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.704 -3.378 -3.654 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.043 -4.080 -2.768 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.725 -6.166 -4.227 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.215 -5.447 -4.750 1.00 0.00 H new ATOM 33 N SER A 4 -5.208 -3.347 -3.185 1.00 0.00 N ATOM 34 CA SER A 4 -6.233 -2.659 -2.435 1.00 0.00 C ATOM 35 C SER A 4 -6.286 -3.230 -1.025 1.00 0.00 C ATOM 36 O SER A 4 -6.538 -4.421 -0.836 1.00 0.00 O ATOM 37 CB SER A 4 -7.594 -2.810 -3.123 1.00 0.00 C ATOM 38 OG SER A 4 -7.543 -2.338 -4.459 1.00 0.00 O ATOM 0 H SER A 4 -5.051 -4.309 -2.886 1.00 0.00 H new ATOM 0 HA SER A 4 -5.994 -1.596 -2.388 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.895 -3.857 -3.115 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.350 -2.256 -2.567 1.00 0.00 H new ATOM 0 HG SER A 4 -8.422 -2.446 -4.878 1.00 0.00 H new ATOM 44 N CYS A 5 -6.036 -2.380 -0.044 1.00 0.00 N ATOM 45 CA CYS A 5 -6.043 -2.774 1.360 1.00 0.00 C ATOM 46 C CYS A 5 -7.469 -2.996 1.854 1.00 0.00 C ATOM 47 O CYS A 5 -7.941 -2.320 2.772 1.00 0.00 O ATOM 48 CB CYS A 5 -5.348 -1.696 2.188 1.00 0.00 C ATOM 49 SG CYS A 5 -5.683 -0.003 1.601 1.00 0.00 S ATOM 0 H CYS A 5 -5.822 -1.394 -0.196 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.505 -3.716 1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.669 -1.783 3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.272 -1.872 2.171 1.00 0.00 H new ATOM 54 N PHE A 6 -8.153 -3.947 1.231 1.00 0.00 N ATOM 55 CA PHE A 6 -9.522 -4.276 1.589 1.00 0.00 C ATOM 56 C PHE A 6 -9.591 -4.657 3.059 1.00 0.00 C ATOM 57 O PHE A 6 -10.496 -4.241 3.778 1.00 0.00 O ATOM 58 CB PHE A 6 -10.034 -5.425 0.716 1.00 0.00 C ATOM 59 CG PHE A 6 -11.474 -5.785 0.959 1.00 0.00 C ATOM 60 CD1 PHE A 6 -12.462 -4.814 0.928 1.00 0.00 C ATOM 61 CD2 PHE A 6 -11.838 -7.097 1.217 1.00 0.00 C ATOM 62 CE1 PHE A 6 -13.786 -5.143 1.151 1.00 0.00 C ATOM 63 CE2 PHE A 6 -13.160 -7.433 1.441 1.00 0.00 C ATOM 64 CZ PHE A 6 -14.135 -6.456 1.407 1.00 0.00 C ATOM 0 H PHE A 6 -7.775 -4.508 0.468 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.155 -3.405 1.420 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.910 -5.154 -0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.416 -6.305 0.893 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -12.194 -3.787 0.727 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -11.080 -7.866 1.243 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -14.546 -4.376 1.125 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.430 -8.459 1.642 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.169 -6.717 1.580 1.00 0.00 H new ATOM 74 N LEU A 7 -8.602 -5.422 3.505 1.00 0.00 N ATOM 75 CA LEU A 7 -8.537 -5.842 4.898 1.00 0.00 C ATOM 76 C LEU A 7 -7.599 -4.933 5.691 1.00 0.00 C ATOM 77 O LEU A 7 -7.001 -5.341 6.684 1.00 0.00 O ATOM 78 CB LEU A 7 -8.111 -7.315 4.992 1.00 0.00 C ATOM 79 CG LEU A 7 -6.876 -7.712 4.175 1.00 0.00 C ATOM 80 CD1 LEU A 7 -5.613 -7.627 5.017 1.00 0.00 C ATOM 81 CD2 LEU A 7 -7.044 -9.113 3.606 1.00 0.00 C ATOM 0 H LEU A 7 -7.836 -5.763 2.924 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.530 -5.753 5.339 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.921 -7.551 6.039 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.948 -7.936 4.672 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.777 -7.009 3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.753 -7.914 4.412 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.481 -6.605 5.374 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.698 -8.301 5.870 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.159 -9.380 3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.173 -9.824 4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.921 -9.140 2.959 1.00 0.00 H new ATOM 93 N GLY A 8 -7.486 -3.688 5.240 1.00 0.00 N ATOM 94 CA GLY A 8 -6.634 -2.716 5.906 1.00 0.00 C ATOM 95 C GLY A 8 -5.164 -2.877 5.564 1.00 0.00 C ATOM 96 O GLY A 8 -4.458 -1.891 5.364 1.00 0.00 O ATOM 0 H GLY A 8 -7.973 -3.331 4.418 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.956 -1.711 5.632 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.762 -2.809 6.984 1.00 0.00 H new ATOM 100 N THR A 9 -4.706 -4.112 5.503 1.00 0.00 N ATOM 101 CA THR A 9 -3.317 -4.400 5.197 1.00 0.00 C ATOM 102 C THR A 9 -3.154 -4.840 3.743 1.00 0.00 C ATOM 103 O THR A 9 -4.020 -5.517 3.187 1.00 0.00 O ATOM 104 CB THR A 9 -2.775 -5.495 6.135 1.00 0.00 C ATOM 105 OG1 THR A 9 -3.157 -5.199 7.485 1.00 0.00 O ATOM 106 CG2 THR A 9 -1.258 -5.597 6.052 1.00 0.00 C ATOM 0 H THR A 9 -5.281 -4.939 5.663 1.00 0.00 H new ATOM 0 HA THR A 9 -2.746 -3.484 5.348 1.00 0.00 H new ATOM 0 HB THR A 9 -3.199 -6.449 5.823 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.814 -5.896 8.082 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.908 -6.379 6.726 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.965 -5.841 5.031 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.813 -4.644 6.340 1.00 0.00 H new ATOM 114 N CYS A 10 -2.040 -4.454 3.142 1.00 0.00 N ATOM 115 CA CYS A 10 -1.739 -4.814 1.766 1.00 0.00 C ATOM 116 C CYS A 10 -0.833 -6.046 1.759 1.00 0.00 C ATOM 117 O CYS A 10 -0.254 -6.392 2.791 1.00 0.00 O ATOM 118 CB CYS A 10 -1.051 -3.648 1.059 1.00 0.00 C ATOM 119 SG CYS A 10 -1.917 -2.055 1.254 1.00 0.00 S ATOM 0 H CYS A 10 -1.322 -3.885 3.591 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.664 -5.041 1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.036 -3.549 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.967 -3.878 -0.003 1.00 0.00 H new ATOM 124 N TYR A 11 -0.713 -6.710 0.619 1.00 0.00 N ATOM 125 CA TYR A 11 0.123 -7.902 0.525 1.00 0.00 C ATOM 126 C TYR A 11 1.564 -7.542 0.165 1.00 0.00 C ATOM 127 O TYR A 11 2.507 -8.019 0.806 1.00 0.00 O ATOM 128 CB TYR A 11 -0.444 -8.887 -0.506 1.00 0.00 C ATOM 129 CG TYR A 11 -1.722 -9.575 -0.068 1.00 0.00 C ATOM 130 CD1 TYR A 11 -2.852 -8.844 0.285 1.00 0.00 C ATOM 131 CD2 TYR A 11 -1.793 -10.960 -0.004 1.00 0.00 C ATOM 132 CE1 TYR A 11 -4.014 -9.476 0.687 1.00 0.00 C ATOM 133 CE2 TYR A 11 -2.952 -11.599 0.395 1.00 0.00 C ATOM 134 CZ TYR A 11 -4.058 -10.852 0.740 1.00 0.00 C ATOM 135 OH TYR A 11 -5.213 -11.486 1.139 1.00 0.00 O ATOM 0 H TYR A 11 -1.179 -6.448 -0.249 1.00 0.00 H new ATOM 0 HA TYR A 11 0.123 -8.379 1.505 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.633 -8.353 -1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.309 -9.645 -0.720 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.821 -7.765 0.244 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.928 -11.548 -0.271 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.883 -8.894 0.958 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.991 -12.678 0.436 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.077 -12.456 1.120 1.00 0.00 H new ATOM 145 N THR A 12 1.734 -6.713 -0.858 1.00 0.00 N ATOM 146 CA THR A 12 3.060 -6.303 -1.298 1.00 0.00 C ATOM 147 C THR A 12 3.751 -5.455 -0.231 1.00 0.00 C ATOM 148 O THR A 12 3.296 -4.358 0.116 1.00 0.00 O ATOM 149 CB THR A 12 2.997 -5.521 -2.628 1.00 0.00 C ATOM 150 OG1 THR A 12 2.324 -6.303 -3.622 1.00 0.00 O ATOM 151 CG2 THR A 12 4.393 -5.172 -3.125 1.00 0.00 C ATOM 0 H THR A 12 0.968 -6.311 -1.399 1.00 0.00 H new ATOM 0 HA THR A 12 3.641 -7.211 -1.460 1.00 0.00 H new ATOM 0 HB THR A 12 2.449 -4.596 -2.449 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.366 -6.097 -3.607 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.318 -4.622 -4.063 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.900 -4.556 -2.382 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.961 -6.088 -3.286 1.00 0.00 H new ATOM 159 N LYS A 13 4.857 -5.979 0.286 1.00 0.00 N ATOM 160 CA LYS A 13 5.623 -5.293 1.313 1.00 0.00 C ATOM 161 C LYS A 13 6.159 -3.977 0.781 1.00 0.00 C ATOM 162 O LYS A 13 6.685 -3.905 -0.329 1.00 0.00 O ATOM 163 CB LYS A 13 6.767 -6.177 1.833 1.00 0.00 C ATOM 164 CG LYS A 13 6.302 -7.340 2.706 1.00 0.00 C ATOM 165 CD LYS A 13 5.596 -8.419 1.895 1.00 0.00 C ATOM 166 CE LYS A 13 4.914 -9.444 2.791 1.00 0.00 C ATOM 167 NZ LYS A 13 5.884 -10.162 3.663 1.00 0.00 N ATOM 0 H LYS A 13 5.242 -6.881 0.007 1.00 0.00 H new ATOM 0 HA LYS A 13 4.958 -5.083 2.151 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.322 -6.573 0.983 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.459 -5.559 2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.161 -7.775 3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.628 -6.967 3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.855 -7.957 1.242 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.318 -8.922 1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.171 -8.944 3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.380 -10.166 2.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.383 -10.884 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.608 -10.619 3.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.339 -9.484 4.307 1.00 0.00 H new ATOM 181 N GLY A 14 5.982 -2.934 1.569 1.00 0.00 N ATOM 182 CA GLY A 14 6.408 -1.620 1.159 1.00 0.00 C ATOM 183 C GLY A 14 5.216 -0.780 0.772 1.00 0.00 C ATOM 184 O GLY A 14 5.221 0.439 0.942 1.00 0.00 O ATOM 0 H GLY A 14 5.548 -2.975 2.491 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.953 -1.138 1.970 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.095 -1.699 0.316 1.00 0.00 H new ATOM 188 N CYS A 15 4.180 -1.444 0.267 1.00 0.00 N ATOM 189 CA CYS A 15 2.960 -0.762 -0.131 1.00 0.00 C ATOM 190 C CYS A 15 2.082 -0.538 1.095 1.00 0.00 C ATOM 191 O CYS A 15 1.627 -1.489 1.731 1.00 0.00 O ATOM 192 CB CYS A 15 2.228 -1.570 -1.206 1.00 0.00 C ATOM 193 SG CYS A 15 3.284 -1.991 -2.628 1.00 0.00 S ATOM 0 H CYS A 15 4.164 -2.454 0.125 1.00 0.00 H new ATOM 0 HA CYS A 15 3.205 0.209 -0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.843 -2.488 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.367 -1.001 -1.557 1.00 0.00 H new ATOM 198 N SER A 16 1.874 0.722 1.435 1.00 0.00 N ATOM 199 CA SER A 16 1.084 1.087 2.595 1.00 0.00 C ATOM 200 C SER A 16 -0.283 1.608 2.176 1.00 0.00 C ATOM 201 O SER A 16 -0.400 2.337 1.194 1.00 0.00 O ATOM 202 CB SER A 16 1.833 2.147 3.407 1.00 0.00 C ATOM 203 OG SER A 16 3.150 1.712 3.705 1.00 0.00 O ATOM 0 H SER A 16 2.247 1.517 0.916 1.00 0.00 H new ATOM 0 HA SER A 16 0.931 0.201 3.211 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.871 3.081 2.847 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.294 2.352 4.332 1.00 0.00 H new ATOM 0 HG SER A 16 3.613 2.403 4.223 1.00 0.00 H new ATOM 209 N CYS A 17 -1.308 1.220 2.919 1.00 0.00 N ATOM 210 CA CYS A 17 -2.671 1.643 2.634 1.00 0.00 C ATOM 211 C CYS A 17 -2.794 3.160 2.762 1.00 0.00 C ATOM 212 O CYS A 17 -2.384 3.739 3.769 1.00 0.00 O ATOM 213 CB CYS A 17 -3.628 0.948 3.608 1.00 0.00 C ATOM 214 SG CYS A 17 -5.399 1.161 3.236 1.00 0.00 S ATOM 0 H CYS A 17 -1.220 0.608 3.730 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.929 1.365 1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.400 -0.118 3.618 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.436 1.325 4.613 1.00 0.00 H new ATOM 219 N GLY A 18 -3.338 3.801 1.736 1.00 0.00 N ATOM 220 CA GLY A 18 -3.482 5.238 1.758 1.00 0.00 C ATOM 221 C GLY A 18 -4.767 5.712 1.104 1.00 0.00 C ATOM 222 O GLY A 18 -5.723 4.938 0.974 1.00 0.00 O ATOM 0 H GLY A 18 -3.682 3.348 0.889 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.456 5.585 2.791 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.632 5.691 1.248 1.00 0.00 H new ATOM 226 N GLU A 19 -4.781 6.992 0.706 1.00 0.00 N ATOM 227 CA GLU A 19 -5.940 7.634 0.077 1.00 0.00 C ATOM 228 C GLU A 19 -6.616 6.740 -0.961 1.00 0.00 C ATOM 229 O GLU A 19 -5.952 6.020 -1.706 1.00 0.00 O ATOM 230 CB GLU A 19 -5.517 8.957 -0.563 1.00 0.00 C ATOM 231 CG GLU A 19 -6.683 9.799 -1.049 1.00 0.00 C ATOM 232 CD GLU A 19 -6.252 11.153 -1.565 1.00 0.00 C ATOM 233 OE1 GLU A 19 -5.412 11.197 -2.485 1.00 0.00 O ATOM 234 OE2 GLU A 19 -6.762 12.169 -1.051 1.00 0.00 O ATOM 0 H GLU A 19 -3.980 7.615 0.813 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.673 7.819 0.862 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.941 9.533 0.161 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.855 8.749 -1.404 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.207 9.263 -1.841 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.392 9.935 -0.233 1.00 0.00 H new ATOM 241 N TRP A 20 -7.953 6.793 -0.972 1.00 0.00 N ATOM 242 CA TRP A 20 -8.778 5.997 -1.886 1.00 0.00 C ATOM 243 C TRP A 20 -8.612 4.510 -1.587 1.00 0.00 C ATOM 244 O TRP A 20 -8.916 3.660 -2.422 1.00 0.00 O ATOM 245 CB TRP A 20 -8.416 6.285 -3.351 1.00 0.00 C ATOM 246 CG TRP A 20 -8.752 7.676 -3.809 1.00 0.00 C ATOM 247 CD1 TRP A 20 -9.167 8.727 -3.040 1.00 0.00 C ATOM 248 CD2 TRP A 20 -8.679 8.170 -5.151 1.00 0.00 C ATOM 249 NE1 TRP A 20 -9.361 9.838 -3.823 1.00 0.00 N ATOM 250 CE2 TRP A 20 -9.068 9.522 -5.123 1.00 0.00 C ATOM 251 CE3 TRP A 20 -8.322 7.597 -6.374 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -9.111 10.309 -6.271 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -8.364 8.379 -7.513 1.00 0.00 C ATOM 254 CH2 TRP A 20 -8.756 9.722 -7.455 1.00 0.00 C ATOM 0 H TRP A 20 -8.493 7.390 -0.346 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.820 6.277 -1.732 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.348 6.118 -3.489 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.935 5.570 -3.989 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.320 8.689 -1.972 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.673 10.751 -3.491 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -8.019 6.562 -6.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -9.414 11.345 -6.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.090 7.947 -8.464 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.779 10.306 -8.363 1.00 0.00 H new ATOM 265 N LYS A 21 -8.112 4.222 -0.382 1.00 0.00 N ATOM 266 CA LYS A 21 -7.865 2.859 0.074 1.00 0.00 C ATOM 267 C LYS A 21 -6.895 2.167 -0.878 1.00 0.00 C ATOM 268 O LYS A 21 -7.026 0.975 -1.174 1.00 0.00 O ATOM 269 CB LYS A 21 -9.176 2.070 0.180 1.00 0.00 C ATOM 270 CG LYS A 21 -9.147 0.992 1.251 1.00 0.00 C ATOM 271 CD LYS A 21 -9.103 1.602 2.645 1.00 0.00 C ATOM 272 CE LYS A 21 -8.886 0.546 3.716 1.00 0.00 C ATOM 273 NZ LYS A 21 -9.886 -0.552 3.629 1.00 0.00 N ATOM 0 H LYS A 21 -7.867 4.935 0.305 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.420 2.897 1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.991 2.761 0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.393 1.609 -0.784 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.028 0.358 1.156 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.277 0.352 1.103 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.302 2.339 2.694 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.036 2.131 2.840 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.883 0.131 3.618 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.943 1.011 4.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.206 -0.807 4.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.700 -0.236 3.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.452 -1.382 3.176 1.00 0.00 H new ATOM 287 N LEU A 22 -5.930 2.935 -1.368 1.00 0.00 N ATOM 288 CA LEU A 22 -4.945 2.415 -2.308 1.00 0.00 C ATOM 289 C LEU A 22 -3.611 2.163 -1.629 1.00 0.00 C ATOM 290 O LEU A 22 -3.166 2.955 -0.803 1.00 0.00 O ATOM 291 CB LEU A 22 -4.755 3.382 -3.478 1.00 0.00 C ATOM 292 CG LEU A 22 -5.986 3.595 -4.360 1.00 0.00 C ATOM 293 CD1 LEU A 22 -5.683 4.597 -5.463 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.454 2.274 -4.953 1.00 0.00 C ATOM 0 H LEU A 22 -5.808 3.919 -1.130 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.323 1.465 -2.686 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.442 4.348 -3.082 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.941 3.014 -4.103 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.788 3.996 -3.740 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.570 4.737 -6.081 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.396 5.550 -5.020 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.866 4.223 -6.080 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.331 2.446 -5.577 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.656 1.844 -5.558 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.711 1.585 -4.149 1.00 0.00 H new ATOM 306 N CYS A 23 -2.972 1.064 -1.987 1.00 0.00 N ATOM 307 CA CYS A 23 -1.679 0.720 -1.419 1.00 0.00 C ATOM 308 C CYS A 23 -0.564 1.419 -2.183 1.00 0.00 C ATOM 309 O CYS A 23 -0.463 1.287 -3.399 1.00 0.00 O ATOM 310 CB CYS A 23 -1.470 -0.790 -1.458 1.00 0.00 C ATOM 311 SG CYS A 23 -2.750 -1.732 -0.567 1.00 0.00 S ATOM 0 H CYS A 23 -3.327 0.393 -2.669 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.657 1.052 -0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.448 -1.118 -2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.495 -1.024 -1.029 1.00 0.00 H new ATOM 316 N TYR A 24 0.271 2.156 -1.470 1.00 0.00 N ATOM 317 CA TYR A 24 1.372 2.869 -2.101 1.00 0.00 C ATOM 318 C TYR A 24 2.703 2.469 -1.495 1.00 0.00 C ATOM 319 O TYR A 24 2.909 2.590 -0.288 1.00 0.00 O ATOM 320 CB TYR A 24 1.188 4.384 -1.974 1.00 0.00 C ATOM 321 CG TYR A 24 0.378 5.001 -3.089 1.00 0.00 C ATOM 322 CD1 TYR A 24 -0.945 4.640 -3.306 1.00 0.00 C ATOM 323 CD2 TYR A 24 0.947 5.943 -3.933 1.00 0.00 C ATOM 324 CE1 TYR A 24 -1.676 5.200 -4.336 1.00 0.00 C ATOM 325 CE2 TYR A 24 0.224 6.510 -4.961 1.00 0.00 C ATOM 326 CZ TYR A 24 -1.087 6.134 -5.159 1.00 0.00 C ATOM 327 OH TYR A 24 -1.809 6.689 -6.190 1.00 0.00 O ATOM 0 H TYR A 24 0.209 2.277 -0.459 1.00 0.00 H new ATOM 0 HA TYR A 24 1.370 2.597 -3.157 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.702 4.602 -1.023 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.169 4.858 -1.947 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.410 3.910 -2.660 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.975 6.238 -3.782 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -2.703 4.907 -4.495 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.682 7.244 -5.607 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.248 7.330 -6.674 1.00 0.00 H new ATOM 337 N GLY A 25 3.602 2.007 -2.341 1.00 0.00 N ATOM 338 CA GLY A 25 4.910 1.606 -1.889 1.00 0.00 C ATOM 339 C GLY A 25 5.767 2.795 -1.536 1.00 0.00 C ATOM 340 O GLY A 25 5.871 3.740 -2.313 1.00 0.00 O ATOM 0 H GLY A 25 3.447 1.902 -3.344 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.811 0.957 -1.019 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.401 1.022 -2.668 1.00 0.00 H new ATOM 344 N THR A 26 6.374 2.750 -0.367 1.00 0.00 N ATOM 345 CA THR A 26 7.229 3.829 0.095 1.00 0.00 C ATOM 346 C THR A 26 8.558 3.251 0.561 1.00 0.00 C ATOM 347 O THR A 26 8.876 3.247 1.750 1.00 0.00 O ATOM 348 CB THR A 26 6.559 4.615 1.238 1.00 0.00 C ATOM 349 OG1 THR A 26 5.137 4.632 1.043 1.00 0.00 O ATOM 350 CG2 THR A 26 7.073 6.046 1.279 1.00 0.00 C ATOM 0 H THR A 26 6.291 1.971 0.286 1.00 0.00 H new ATOM 0 HA THR A 26 7.399 4.521 -0.730 1.00 0.00 H new ATOM 0 HB THR A 26 6.800 4.125 2.181 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.713 5.131 1.772 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.587 6.584 2.093 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.151 6.041 1.440 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.849 6.540 0.333 1.00 0.00 H new ATOM 358 N ASN A 27 9.327 2.742 -0.390 1.00 0.00 N ATOM 359 CA ASN A 27 10.616 2.135 -0.083 1.00 0.00 C ATOM 360 C ASN A 27 11.747 3.111 -0.338 1.00 0.00 C ATOM 361 O ASN A 27 11.842 3.683 -1.419 1.00 0.00 O ATOM 362 CB ASN A 27 10.829 0.859 -0.904 1.00 0.00 C ATOM 363 CG ASN A 27 9.930 -0.281 -0.459 1.00 0.00 C ATOM 364 OD1 ASN A 27 9.187 -0.856 -1.394 1.00 0.00 O flip ATOM 365 ND2 ASN A 27 9.910 -0.648 0.712 1.00 0.00 N flip ATOM 0 H ASN A 27 9.082 2.737 -1.380 1.00 0.00 H new ATOM 0 HA ASN A 27 10.615 1.872 0.975 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.643 1.074 -1.956 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.871 0.548 -0.822 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.497 -0.180 1.403 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.307 -1.421 0.994 1.00 0.00 H new ATOM 372 N GLY A 28 12.598 3.294 0.666 1.00 0.00 N ATOM 373 CA GLY A 28 13.722 4.207 0.541 1.00 0.00 C ATOM 374 C GLY A 28 13.281 5.616 0.206 1.00 0.00 C ATOM 375 O GLY A 28 13.943 6.320 -0.552 1.00 0.00 O ATOM 0 H GLY A 28 12.530 2.824 1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.285 4.217 1.474 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.397 3.845 -0.235 1.00 0.00 H new ATOM 379 N GLY A 29 12.148 6.022 0.769 1.00 0.00 N ATOM 380 CA GLY A 29 11.621 7.349 0.515 1.00 0.00 C ATOM 381 C GLY A 29 10.996 7.475 -0.863 1.00 0.00 C ATOM 382 O GLY A 29 10.572 8.558 -1.259 1.00 0.00 O ATOM 0 H GLY A 29 11.583 5.452 1.399 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.875 7.591 1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.424 8.080 0.614 1.00 0.00 H new ATOM 386 N THR A 30 10.928 6.367 -1.591 1.00 0.00 N ATOM 387 CA THR A 30 10.342 6.368 -2.918 1.00 0.00 C ATOM 388 C THR A 30 8.887 5.938 -2.847 1.00 0.00 C ATOM 389 O THR A 30 8.574 4.853 -2.347 1.00 0.00 O ATOM 390 CB THR A 30 11.098 5.424 -3.862 1.00 0.00 C ATOM 391 OG1 THR A 30 12.510 5.653 -3.751 1.00 0.00 O ATOM 392 CG2 THR A 30 10.661 5.629 -5.305 1.00 0.00 C ATOM 0 H THR A 30 11.272 5.458 -1.281 1.00 0.00 H new ATOM 0 HA THR A 30 10.411 7.383 -3.309 1.00 0.00 H new ATOM 0 HB THR A 30 10.868 4.398 -3.574 1.00 0.00 H new ATOM 0 HG1 THR A 30 12.868 5.131 -3.003 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.213 4.947 -5.953 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.593 5.429 -5.394 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.864 6.657 -5.604 1.00 0.00 H new ATOM 400 N ILE A 31 8.012 6.789 -3.354 1.00 0.00 N ATOM 401 CA ILE A 31 6.585 6.514 -3.362 1.00 0.00 C ATOM 402 C ILE A 31 6.144 6.069 -4.751 1.00 0.00 C ATOM 403 O ILE A 31 6.447 6.726 -5.747 1.00 0.00 O ATOM 404 CB ILE A 31 5.746 7.747 -2.934 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.110 8.208 -1.518 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.257 7.434 -3.008 1.00 0.00 C ATOM 407 CD1 ILE A 31 7.319 9.119 -1.455 1.00 0.00 C ATOM 0 H ILE A 31 8.268 7.685 -3.769 1.00 0.00 H new ATOM 0 HA ILE A 31 6.411 5.719 -2.637 1.00 0.00 H new ATOM 0 HB ILE A 31 5.976 8.556 -3.627 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.255 8.727 -1.085 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.297 7.331 -0.899 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.685 8.311 -2.704 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.992 7.165 -4.030 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.027 6.602 -2.342 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.509 9.400 -0.419 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.189 8.598 -1.856 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.130 10.016 -2.045 1.00 0.00 H new ATOM 419 N PHE A 32 5.431 4.957 -4.808 1.00 0.00 N ATOM 420 CA PHE A 32 4.941 4.421 -6.067 1.00 0.00 C ATOM 421 C PHE A 32 3.642 3.660 -5.842 1.00 0.00 C ATOM 422 O PHE A 32 3.493 2.950 -4.848 1.00 0.00 O ATOM 423 CB PHE A 32 6.003 3.529 -6.732 1.00 0.00 C ATOM 424 CG PHE A 32 6.677 2.553 -5.803 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.061 1.362 -5.448 1.00 0.00 C ATOM 426 CD2 PHE A 32 7.932 2.832 -5.283 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.683 0.472 -4.593 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.558 1.946 -4.430 1.00 0.00 C ATOM 429 CZ PHE A 32 7.934 0.765 -4.084 1.00 0.00 C ATOM 0 H PHE A 32 5.177 4.404 -3.990 1.00 0.00 H new ATOM 0 HA PHE A 32 4.738 5.250 -6.745 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.534 2.973 -7.543 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.764 4.167 -7.181 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.084 1.127 -5.844 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.426 3.755 -5.549 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.192 -0.451 -4.323 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.536 2.177 -4.034 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.422 0.071 -3.416 1.00 0.00 H new ATOM 439 N ASP A 33 2.699 3.836 -6.752 1.00 0.00 N ATOM 440 CA ASP A 33 1.397 3.186 -6.652 1.00 0.00 C ATOM 441 C ASP A 33 1.539 1.676 -6.813 1.00 0.00 C ATOM 442 O ASP A 33 2.268 1.200 -7.687 1.00 0.00 O ATOM 443 CB ASP A 33 0.448 3.745 -7.715 1.00 0.00 C ATOM 444 CG ASP A 33 -1.007 3.406 -7.445 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.289 2.753 -6.420 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.868 3.816 -8.250 1.00 0.00 O ATOM 0 H ASP A 33 2.809 4.428 -7.575 1.00 0.00 H new ATOM 0 HA ASP A 33 0.981 3.390 -5.665 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.561 4.828 -7.762 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.732 3.352 -8.691 1.00 0.00 H new TER 451 ASP A 33