USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 185 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 Single : A 1 GLY N :NH3+ -179:sc= -0.147 (180deg=-0.181) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 18:sc= 0.974 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0235 USER MOD Single : A 13 THR OG1 : rot 7:sc= 0.643 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 22 SER OG : rot -138:sc= -0.378 USER MOD Single : A 27 MET CE :methyl -154:sc= 0 (180deg=-0.00353) USER MOD Single : A 28 LYS NZ :NH3+ 161:sc= 0.735 (180deg=-1.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.609 7.731 0.814 1.00 0.00 N ATOM 2 CA GLY A 1 2.711 8.569 0.042 1.00 0.00 C ATOM 3 C GLY A 1 2.743 8.266 -1.446 1.00 0.00 C ATOM 4 O GLY A 1 1.823 8.631 -2.174 1.00 0.00 O ATOM 0 H1 GLY A 1 3.529 7.974 1.822 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.355 6.732 0.677 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.587 7.886 0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.694 8.438 0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.975 9.615 0.199 1.00 0.00 H new ATOM 8 N LEU A 2 3.798 7.606 -1.906 1.00 0.00 N ATOM 9 CA LEU A 2 3.921 7.274 -3.319 1.00 0.00 C ATOM 10 C LEU A 2 3.290 5.919 -3.616 1.00 0.00 C ATOM 11 O LEU A 2 3.762 4.889 -3.136 1.00 0.00 O ATOM 12 CB LEU A 2 5.386 7.273 -3.760 1.00 0.00 C ATOM 13 CG LEU A 2 6.037 8.655 -3.894 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.124 9.611 -4.650 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.410 9.223 -2.532 1.00 0.00 C ATOM 0 H LEU A 2 4.576 7.292 -1.326 1.00 0.00 H new ATOM 0 HA LEU A 2 3.389 8.041 -3.883 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.962 6.687 -3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.458 6.762 -4.720 1.00 0.00 H new ATOM 0 HG LEU A 2 6.957 8.537 -4.467 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.606 10.585 -4.733 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.929 9.216 -5.647 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.182 9.717 -4.112 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.869 10.203 -2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.513 9.320 -1.920 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.115 8.554 -2.039 1.00 0.00 H new ATOM 27 N PRO A 3 2.216 5.894 -4.418 1.00 0.00 N ATOM 28 CA PRO A 3 1.526 4.654 -4.778 1.00 0.00 C ATOM 29 C PRO A 3 2.250 3.884 -5.878 1.00 0.00 C ATOM 30 O PRO A 3 1.625 3.325 -6.780 1.00 0.00 O ATOM 31 CB PRO A 3 0.167 5.151 -5.268 1.00 0.00 C ATOM 32 CG PRO A 3 0.441 6.503 -5.833 1.00 0.00 C ATOM 33 CD PRO A 3 1.587 7.076 -5.037 1.00 0.00 C ATOM 0 HA PRO A 3 1.467 3.955 -3.944 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.251 4.484 -6.022 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.554 5.201 -4.452 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.698 6.437 -6.890 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.440 7.140 -5.758 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.288 7.613 -5.676 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.237 7.782 -4.284 1.00 0.00 H new ATOM 41 N THR A 4 3.570 3.857 -5.794 1.00 0.00 N ATOM 42 CA THR A 4 4.395 3.169 -6.771 1.00 0.00 C ATOM 43 C THR A 4 4.553 1.692 -6.427 1.00 0.00 C ATOM 44 O THR A 4 5.508 1.041 -6.844 1.00 0.00 O ATOM 45 CB THR A 4 5.777 3.837 -6.847 1.00 0.00 C ATOM 46 OG1 THR A 4 6.397 3.819 -5.554 1.00 0.00 O ATOM 47 CG2 THR A 4 5.642 5.274 -7.318 1.00 0.00 C ATOM 0 H THR A 4 4.098 4.310 -5.048 1.00 0.00 H new ATOM 0 HA THR A 4 3.899 3.238 -7.739 1.00 0.00 H new ATOM 0 HB THR A 4 6.392 3.284 -7.557 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.278 4.244 -5.608 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.629 5.735 -7.367 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.184 5.291 -8.307 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.017 5.829 -6.619 1.00 0.00 H new ATOM 55 N CYS A 5 3.607 1.175 -5.660 1.00 0.00 N ATOM 56 CA CYS A 5 3.629 -0.220 -5.249 1.00 0.00 C ATOM 57 C CYS A 5 2.897 -1.092 -6.256 1.00 0.00 C ATOM 58 O CYS A 5 3.261 -2.245 -6.474 1.00 0.00 O ATOM 59 CB CYS A 5 2.986 -0.370 -3.874 1.00 0.00 C ATOM 60 SG CYS A 5 3.790 0.616 -2.572 1.00 0.00 S ATOM 0 H CYS A 5 2.809 1.704 -5.307 1.00 0.00 H new ATOM 0 HA CYS A 5 4.668 -0.545 -5.200 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.937 -0.080 -3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.008 -1.421 -3.586 1.00 0.00 H new ATOM 65 N GLY A 6 1.851 -0.535 -6.855 1.00 0.00 N ATOM 66 CA GLY A 6 1.064 -1.280 -7.819 1.00 0.00 C ATOM 67 C GLY A 6 0.276 -2.383 -7.148 1.00 0.00 C ATOM 68 O GLY A 6 0.132 -3.479 -7.685 1.00 0.00 O ATOM 0 H GLY A 6 1.534 0.420 -6.690 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.382 -0.604 -8.335 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.721 -1.708 -8.576 1.00 0.00 H new ATOM 72 N GLU A 7 -0.232 -2.083 -5.960 1.00 0.00 N ATOM 73 CA GLU A 7 -1.005 -3.041 -5.190 1.00 0.00 C ATOM 74 C GLU A 7 -2.181 -2.341 -4.527 1.00 0.00 C ATOM 75 O GLU A 7 -2.091 -1.162 -4.172 1.00 0.00 O ATOM 76 CB GLU A 7 -0.135 -3.692 -4.114 1.00 0.00 C ATOM 77 CG GLU A 7 -0.670 -5.028 -3.629 1.00 0.00 C ATOM 78 CD GLU A 7 -0.050 -5.472 -2.320 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.185 -5.406 -2.185 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.796 -5.909 -1.428 1.00 0.00 O ATOM 0 H GLU A 7 -0.120 -1.175 -5.508 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.370 -3.813 -5.867 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.871 -3.834 -4.508 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.052 -3.013 -3.265 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.751 -4.958 -3.508 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.483 -5.786 -4.389 1.00 0.00 H new ATOM 87 N THR A 8 -3.270 -3.066 -4.352 1.00 0.00 N ATOM 88 CA THR A 8 -4.449 -2.520 -3.717 1.00 0.00 C ATOM 89 C THR A 8 -4.800 -3.338 -2.475 1.00 0.00 C ATOM 90 O THR A 8 -5.149 -4.516 -2.562 1.00 0.00 O ATOM 91 CB THR A 8 -5.650 -2.460 -4.698 1.00 0.00 C ATOM 92 OG1 THR A 8 -6.835 -2.029 -4.015 1.00 0.00 O ATOM 93 CG2 THR A 8 -5.902 -3.807 -5.365 1.00 0.00 C ATOM 0 H THR A 8 -3.360 -4.039 -4.643 1.00 0.00 H new ATOM 0 HA THR A 8 -4.228 -1.496 -3.414 1.00 0.00 H new ATOM 0 HB THR A 8 -5.398 -1.739 -5.476 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.587 -1.594 -3.172 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.750 -3.724 -6.044 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.017 -4.107 -5.926 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.119 -4.555 -4.603 1.00 0.00 H new ATOM 101 N CYS A 9 -4.690 -2.710 -1.317 1.00 0.00 N ATOM 102 CA CYS A 9 -4.981 -3.379 -0.065 1.00 0.00 C ATOM 103 C CYS A 9 -6.445 -3.231 0.312 1.00 0.00 C ATOM 104 O CYS A 9 -6.767 -2.697 1.368 1.00 0.00 O ATOM 105 CB CYS A 9 -4.094 -2.846 1.061 1.00 0.00 C ATOM 106 SG CYS A 9 -4.115 -1.035 1.265 1.00 0.00 S ATOM 0 H CYS A 9 -4.401 -1.737 -1.220 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.767 -4.439 -0.206 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.407 -3.306 1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.068 -3.164 0.877 1.00 0.00 H new ATOM 111 N THR A 10 -7.327 -3.724 -0.546 1.00 0.00 N ATOM 112 CA THR A 10 -8.757 -3.664 -0.288 1.00 0.00 C ATOM 113 C THR A 10 -9.089 -4.359 1.030 1.00 0.00 C ATOM 114 O THR A 10 -9.968 -3.926 1.773 1.00 0.00 O ATOM 115 CB THR A 10 -9.543 -4.314 -1.438 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.840 -5.474 -1.906 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.739 -3.331 -2.582 1.00 0.00 C ATOM 0 H THR A 10 -7.076 -4.171 -1.428 1.00 0.00 H new ATOM 0 HA THR A 10 -9.047 -2.616 -0.217 1.00 0.00 H new ATOM 0 HB THR A 10 -10.525 -4.607 -1.066 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.343 -5.888 -2.638 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.298 -3.813 -3.384 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.293 -2.463 -2.225 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.767 -3.012 -2.958 1.00 0.00 H new ATOM 125 N LEU A 11 -8.357 -5.433 1.307 1.00 0.00 N ATOM 126 CA LEU A 11 -8.533 -6.203 2.532 1.00 0.00 C ATOM 127 C LEU A 11 -7.798 -5.545 3.701 1.00 0.00 C ATOM 128 O LEU A 11 -8.114 -5.794 4.862 1.00 0.00 O ATOM 129 CB LEU A 11 -8.025 -7.634 2.337 1.00 0.00 C ATOM 130 CG LEU A 11 -8.727 -8.430 1.233 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.100 -9.807 1.090 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.216 -8.549 1.523 1.00 0.00 C ATOM 0 H LEU A 11 -7.628 -5.793 0.691 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.598 -6.230 2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.959 -7.597 2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.135 -8.173 3.278 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.603 -7.895 0.291 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.611 -10.359 0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.045 -9.702 0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.193 -10.349 2.031 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.697 -9.118 0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.362 -9.061 2.474 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.657 -7.554 1.575 1.00 0.00 H new ATOM 144 N GLY A 12 -6.814 -4.706 3.385 1.00 0.00 N ATOM 145 CA GLY A 12 -6.052 -4.031 4.419 1.00 0.00 C ATOM 146 C GLY A 12 -4.704 -4.682 4.654 1.00 0.00 C ATOM 147 O GLY A 12 -4.267 -4.836 5.794 1.00 0.00 O ATOM 0 H GLY A 12 -6.532 -4.483 2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.906 -2.988 4.138 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.622 -4.034 5.348 1.00 0.00 H new ATOM 151 N THR A 13 -4.043 -5.065 3.573 1.00 0.00 N ATOM 152 CA THR A 13 -2.739 -5.706 3.647 1.00 0.00 C ATOM 153 C THR A 13 -1.991 -5.546 2.329 1.00 0.00 C ATOM 154 O THR A 13 -2.562 -5.773 1.265 1.00 0.00 O ATOM 155 CB THR A 13 -2.879 -7.214 3.964 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.376 -7.394 5.296 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.547 -7.942 3.806 1.00 0.00 C ATOM 0 H THR A 13 -4.393 -4.941 2.623 1.00 0.00 H new ATOM 0 HA THR A 13 -2.180 -5.222 4.448 1.00 0.00 H new ATOM 0 HB THR A 13 -3.586 -7.640 3.252 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.620 -6.524 5.675 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.681 -8.999 4.036 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.194 -7.836 2.780 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.814 -7.512 4.489 1.00 0.00 H new ATOM 165 N CYS A 14 -0.721 -5.170 2.411 1.00 0.00 N ATOM 166 CA CYS A 14 0.104 -5.010 1.225 1.00 0.00 C ATOM 167 C CYS A 14 1.271 -5.980 1.294 1.00 0.00 C ATOM 168 O CYS A 14 2.055 -5.949 2.245 1.00 0.00 O ATOM 169 CB CYS A 14 0.617 -3.577 1.113 1.00 0.00 C ATOM 170 SG CYS A 14 -0.697 -2.318 1.162 1.00 0.00 S ATOM 0 H CYS A 14 -0.241 -4.970 3.289 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.498 -5.223 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.318 -3.388 1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.173 -3.472 0.181 1.00 0.00 H new ATOM 175 N TYR A 15 1.374 -6.851 0.303 1.00 0.00 N ATOM 176 CA TYR A 15 2.444 -7.834 0.270 1.00 0.00 C ATOM 177 C TYR A 15 3.739 -7.228 -0.265 1.00 0.00 C ATOM 178 O TYR A 15 4.827 -7.716 0.045 1.00 0.00 O ATOM 179 CB TYR A 15 2.036 -9.081 -0.531 1.00 0.00 C ATOM 180 CG TYR A 15 1.690 -8.829 -1.983 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.677 -8.534 -2.916 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.376 -8.912 -2.422 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.366 -8.318 -4.241 1.00 0.00 C ATOM 184 CE2 TYR A 15 0.055 -8.702 -3.750 1.00 0.00 C ATOM 185 CZ TYR A 15 1.053 -8.404 -4.656 1.00 0.00 C ATOM 186 OH TYR A 15 0.738 -8.195 -5.978 1.00 0.00 O ATOM 0 H TYR A 15 0.731 -6.897 -0.487 1.00 0.00 H new ATOM 0 HA TYR A 15 2.629 -8.151 1.296 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.851 -9.803 -0.488 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.176 -9.541 -0.044 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.707 -8.473 -2.597 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.407 -9.144 -1.716 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.146 -8.083 -4.950 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.972 -8.771 -4.077 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.229 -8.293 -6.103 1.00 0.00 H new ATOM 196 N VAL A 16 3.620 -6.175 -1.076 1.00 0.00 N ATOM 197 CA VAL A 16 4.796 -5.526 -1.646 1.00 0.00 C ATOM 198 C VAL A 16 5.700 -4.990 -0.536 1.00 0.00 C ATOM 199 O VAL A 16 5.258 -4.241 0.339 1.00 0.00 O ATOM 200 CB VAL A 16 4.431 -4.381 -2.623 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.683 -3.668 -3.116 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.643 -4.916 -3.808 1.00 0.00 C ATOM 0 H VAL A 16 2.730 -5.759 -1.349 1.00 0.00 H new ATOM 0 HA VAL A 16 5.327 -6.286 -2.219 1.00 0.00 H new ATOM 0 HB VAL A 16 3.812 -3.666 -2.081 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.401 -2.868 -3.801 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.220 -3.246 -2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.326 -4.379 -3.634 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.397 -4.095 -4.482 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.242 -5.655 -4.340 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.724 -5.382 -3.453 1.00 0.00 H new ATOM 212 N PRO A 17 6.972 -5.415 -0.551 1.00 0.00 N ATOM 213 CA PRO A 17 7.971 -5.036 0.453 1.00 0.00 C ATOM 214 C PRO A 17 7.997 -3.545 0.798 1.00 0.00 C ATOM 215 O PRO A 17 8.146 -2.691 -0.077 1.00 0.00 O ATOM 216 CB PRO A 17 9.290 -5.435 -0.208 1.00 0.00 C ATOM 217 CG PRO A 17 8.943 -6.577 -1.099 1.00 0.00 C ATOM 218 CD PRO A 17 7.522 -6.354 -1.549 1.00 0.00 C ATOM 0 HA PRO A 17 7.759 -5.521 1.406 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.714 -4.606 -0.775 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.032 -5.725 0.535 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.618 -6.621 -1.954 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.038 -7.525 -0.569 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.483 -5.935 -2.554 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.959 -7.287 -1.571 1.00 0.00 H new ATOM 226 N ASP A 18 7.886 -3.271 2.099 1.00 0.00 N ATOM 227 CA ASP A 18 7.927 -1.913 2.664 1.00 0.00 C ATOM 228 C ASP A 18 6.768 -1.022 2.200 1.00 0.00 C ATOM 229 O ASP A 18 6.747 0.178 2.480 1.00 0.00 O ATOM 230 CB ASP A 18 9.273 -1.246 2.343 1.00 0.00 C ATOM 231 CG ASP A 18 9.549 -0.039 3.219 1.00 0.00 C ATOM 232 OD1 ASP A 18 9.254 -0.096 4.428 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.053 0.979 2.700 1.00 0.00 O ATOM 0 H ASP A 18 7.763 -3.996 2.805 1.00 0.00 H new ATOM 0 HA ASP A 18 7.815 -2.024 3.743 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.074 -1.974 2.470 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.283 -0.941 1.297 1.00 0.00 H new ATOM 238 N CYS A 19 5.788 -1.586 1.519 1.00 0.00 N ATOM 239 CA CYS A 19 4.658 -0.791 1.069 1.00 0.00 C ATOM 240 C CYS A 19 3.569 -0.738 2.126 1.00 0.00 C ATOM 241 O CYS A 19 3.111 -1.761 2.631 1.00 0.00 O ATOM 242 CB CYS A 19 4.113 -1.310 -0.256 1.00 0.00 C ATOM 243 SG CYS A 19 5.051 -0.710 -1.697 1.00 0.00 S ATOM 0 H CYS A 19 5.749 -2.574 1.268 1.00 0.00 H new ATOM 0 HA CYS A 19 5.013 0.227 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.130 -2.400 -0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.071 -1.008 -0.357 1.00 0.00 H new ATOM 248 N SER A 20 3.174 0.478 2.466 1.00 0.00 N ATOM 249 CA SER A 20 2.155 0.709 3.471 1.00 0.00 C ATOM 250 C SER A 20 0.771 0.756 2.837 1.00 0.00 C ATOM 251 O SER A 20 0.605 1.244 1.719 1.00 0.00 O ATOM 252 CB SER A 20 2.456 2.020 4.193 1.00 0.00 C ATOM 253 OG SER A 20 3.808 2.054 4.625 1.00 0.00 O ATOM 0 H SER A 20 3.552 1.330 2.052 1.00 0.00 H new ATOM 0 HA SER A 20 2.165 -0.113 4.187 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.260 2.861 3.528 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.792 2.130 5.050 1.00 0.00 H new ATOM 0 HG SER A 20 3.984 2.902 5.084 1.00 0.00 H new ATOM 259 N CYS A 21 -0.220 0.246 3.551 1.00 0.00 N ATOM 260 CA CYS A 21 -1.579 0.242 3.044 1.00 0.00 C ATOM 261 C CYS A 21 -2.206 1.622 3.157 1.00 0.00 C ATOM 262 O CYS A 21 -2.487 2.103 4.254 1.00 0.00 O ATOM 263 CB CYS A 21 -2.438 -0.779 3.795 1.00 0.00 C ATOM 264 SG CYS A 21 -4.189 -0.797 3.282 1.00 0.00 S ATOM 0 H CYS A 21 -0.108 -0.167 4.477 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.537 -0.039 1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.016 -1.773 3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.385 -0.567 4.863 1.00 0.00 H new ATOM 269 N SER A 22 -2.443 2.238 2.017 1.00 0.00 N ATOM 270 CA SER A 22 -3.067 3.542 1.960 1.00 0.00 C ATOM 271 C SER A 22 -4.431 3.363 1.315 1.00 0.00 C ATOM 272 O SER A 22 -4.762 4.024 0.329 1.00 0.00 O ATOM 273 CB SER A 22 -2.181 4.492 1.160 1.00 0.00 C ATOM 274 OG SER A 22 -0.910 4.625 1.777 1.00 0.00 O ATOM 0 H SER A 22 -2.208 1.848 1.104 1.00 0.00 H new ATOM 0 HA SER A 22 -3.192 3.975 2.953 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.061 4.117 0.144 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.659 5.469 1.085 1.00 0.00 H new ATOM 0 HG SER A 22 -0.632 5.564 1.754 1.00 0.00 H new ATOM 280 N TRP A 23 -5.159 2.387 1.877 1.00 0.00 N ATOM 281 CA TRP A 23 -6.481 1.946 1.425 1.00 0.00 C ATOM 282 C TRP A 23 -7.228 2.971 0.573 1.00 0.00 C ATOM 283 O TRP A 23 -7.346 4.143 0.934 1.00 0.00 O ATOM 284 CB TRP A 23 -7.348 1.566 2.632 1.00 0.00 C ATOM 285 CG TRP A 23 -8.584 0.812 2.245 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.741 -0.542 2.204 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.822 1.374 1.795 1.00 0.00 C ATOM 288 NE1 TRP A 23 -10.007 -0.858 1.773 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.689 0.304 1.512 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.279 2.681 1.611 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.986 0.505 1.048 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.562 2.879 1.150 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.402 1.799 0.873 1.00 0.00 C ATOM 0 H TRP A 23 -4.828 1.866 2.689 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.300 1.083 0.784 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.759 0.960 3.320 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.633 2.471 3.168 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.981 -1.261 2.471 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.379 -1.802 1.665 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.637 3.522 1.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.640 -0.328 0.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.924 3.886 1.001 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.402 1.987 0.513 1.00 0.00 H new ATOM 304 N PRO A 24 -7.745 2.525 -0.585 1.00 0.00 N ATOM 305 CA PRO A 24 -7.622 1.130 -1.035 1.00 0.00 C ATOM 306 C PRO A 24 -6.298 0.785 -1.731 1.00 0.00 C ATOM 307 O PRO A 24 -6.064 -0.375 -2.060 1.00 0.00 O ATOM 308 CB PRO A 24 -8.761 1.012 -2.039 1.00 0.00 C ATOM 309 CG PRO A 24 -8.871 2.373 -2.636 1.00 0.00 C ATOM 310 CD PRO A 24 -8.512 3.345 -1.540 1.00 0.00 C ATOM 0 HA PRO A 24 -7.655 0.449 -0.185 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.545 0.261 -2.799 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.690 0.715 -1.553 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.198 2.480 -3.487 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.881 2.556 -3.003 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.919 4.177 -1.920 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.401 3.773 -1.077 1.00 0.00 H new ATOM 318 N ILE A 25 -5.454 1.770 -1.994 1.00 0.00 N ATOM 319 CA ILE A 25 -4.197 1.514 -2.694 1.00 0.00 C ATOM 320 C ILE A 25 -2.993 1.515 -1.749 1.00 0.00 C ATOM 321 O ILE A 25 -2.961 2.234 -0.768 1.00 0.00 O ATOM 322 CB ILE A 25 -3.964 2.553 -3.811 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.191 2.642 -4.719 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.728 2.203 -4.628 1.00 0.00 C ATOM 325 CD1 ILE A 25 -5.017 3.599 -5.874 1.00 0.00 C ATOM 0 H ILE A 25 -5.610 2.745 -1.738 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.288 0.519 -3.130 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.801 3.524 -3.344 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.416 1.650 -5.110 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.051 2.954 -4.126 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.585 2.950 -5.409 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.854 2.187 -3.977 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.859 1.222 -5.084 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.926 3.612 -6.476 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.822 4.600 -5.490 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.178 3.277 -6.490 1.00 0.00 H new ATOM 337 N CYS A 26 -1.988 0.723 -2.064 1.00 0.00 N ATOM 338 CA CYS A 26 -0.787 0.679 -1.241 1.00 0.00 C ATOM 339 C CYS A 26 0.184 1.768 -1.682 1.00 0.00 C ATOM 340 O CYS A 26 0.422 1.949 -2.880 1.00 0.00 O ATOM 341 CB CYS A 26 -0.123 -0.690 -1.316 1.00 0.00 C ATOM 342 SG CYS A 26 -1.198 -2.057 -0.786 1.00 0.00 S ATOM 0 H CYS A 26 -1.974 0.105 -2.875 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.072 0.856 -0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.200 -0.871 -2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.773 -0.683 -0.696 1.00 0.00 H new ATOM 347 N MET A 27 0.732 2.503 -0.720 1.00 0.00 N ATOM 348 CA MET A 27 1.660 3.583 -1.021 1.00 0.00 C ATOM 349 C MET A 27 2.884 3.528 -0.115 1.00 0.00 C ATOM 350 O MET A 27 2.785 3.228 1.076 1.00 0.00 O ATOM 351 CB MET A 27 0.983 4.950 -0.851 1.00 0.00 C ATOM 352 CG MET A 27 -0.320 5.104 -1.617 1.00 0.00 C ATOM 353 SD MET A 27 -1.037 6.750 -1.450 1.00 0.00 S ATOM 354 CE MET A 27 -2.559 6.546 -2.372 1.00 0.00 C ATOM 0 H MET A 27 0.548 2.369 0.274 1.00 0.00 H new ATOM 0 HA MET A 27 1.973 3.455 -2.057 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.789 5.117 0.209 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.675 5.727 -1.175 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.143 4.895 -2.672 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.036 4.363 -1.261 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.883 7.512 -2.759 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.392 5.860 -3.203 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.330 6.141 -1.717 1.00 0.00 H new ATOM 364 N LYS A 28 4.030 3.856 -0.679 1.00 0.00 N ATOM 365 CA LYS A 28 5.274 3.894 0.063 1.00 0.00 C ATOM 366 C LYS A 28 5.641 5.351 0.304 1.00 0.00 C ATOM 367 O LYS A 28 6.070 6.053 -0.610 1.00 0.00 O ATOM 368 CB LYS A 28 6.386 3.159 -0.704 1.00 0.00 C ATOM 369 CG LYS A 28 7.804 3.459 -0.225 1.00 0.00 C ATOM 370 CD LYS A 28 8.194 2.649 1.004 1.00 0.00 C ATOM 371 CE LYS A 28 7.552 3.175 2.281 1.00 0.00 C ATOM 372 NZ LYS A 28 8.020 2.434 3.482 1.00 0.00 N ATOM 0 H LYS A 28 4.124 4.103 -1.664 1.00 0.00 H new ATOM 0 HA LYS A 28 5.155 3.385 1.020 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.212 2.086 -0.627 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.312 3.419 -1.760 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.507 3.249 -1.031 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.889 4.521 0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.902 1.609 0.857 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.278 2.663 1.115 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.784 4.234 2.394 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.468 3.093 2.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.831 2.999 4.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.515 1.527 3.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.042 2.257 3.404 1.00 0.00 H new