USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 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 9 SER OG : rot 136:sc= -3.79! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.192 K(o=-0.19,f=-2.1) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.419 X(o=-0.42,f=-0.77) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= -0.0387 (180deg=-0.262) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 9.282 -4.605 -3.837 1.00 15.03 N ATOM 40 CA CYS A 4 10.384 -5.474 -3.443 1.00 24.40 C ATOM 41 C CYS A 4 11.292 -5.776 -4.631 1.00 61.04 C ATOM 42 O CYS A 4 11.014 -5.365 -5.758 1.00 31.30 O ATOM 43 CB CYS A 4 9.845 -6.780 -2.854 1.00 23.53 C ATOM 44 SG CYS A 4 8.699 -7.673 -3.952 1.00 51.24 S ATOM 0 HA CYS A 4 10.970 -4.954 -2.685 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.685 -7.432 -2.615 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.335 -6.560 -1.916 1.00 23.53 H new ATOM 49 N LEU A 5 12.377 -6.495 -4.371 1.00 5.44 N ATOM 50 CA LEU A 5 13.327 -6.854 -5.419 1.00 45.40 C ATOM 51 C LEU A 5 13.087 -8.278 -5.908 1.00 74.35 C ATOM 52 O LEU A 5 12.652 -9.142 -5.147 1.00 34.53 O ATOM 53 CB LEU A 5 14.761 -6.715 -4.904 1.00 64.42 C ATOM 54 CG LEU A 5 15.290 -5.286 -4.768 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.584 -5.269 -3.970 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.500 -4.663 -6.141 1.00 34.22 C ATOM 0 H LEU A 5 12.622 -6.842 -3.443 1.00 5.44 H new ATOM 0 HA LEU A 5 13.180 -6.172 -6.257 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.824 -7.199 -3.929 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.422 -7.263 -5.575 1.00 64.42 H new ATOM 0 HG LEU A 5 14.549 -4.694 -4.231 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.945 -4.244 -3.884 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.403 -5.675 -2.975 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.333 -5.876 -4.479 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.876 -3.647 -6.026 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.222 -5.256 -6.703 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.552 -4.640 -6.679 1.00 34.22 H new ATOM 68 N GLY A 6 13.375 -8.517 -7.184 1.00 43.11 N ATOM 69 CA GLY A 6 13.185 -9.839 -7.753 1.00 71.22 C ATOM 70 C GLY A 6 14.381 -10.742 -7.530 1.00 54.34 C ATOM 71 O GLY A 6 15.210 -10.482 -6.660 1.00 31.32 O ATOM 0 H GLY A 6 13.736 -7.819 -7.834 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.300 -10.297 -7.312 1.00 71.22 H new ATOM 0 HA3 GLY A 6 12.997 -9.747 -8.823 1.00 71.22 H new ATOM 75 N ALA A 7 14.470 -11.810 -8.318 1.00 64.43 N ATOM 76 CA ALA A 7 15.573 -12.755 -8.202 1.00 33.11 C ATOM 77 C ALA A 7 16.826 -12.223 -8.889 1.00 0.15 C ATOM 78 O ALA A 7 16.746 -11.577 -9.935 1.00 31.34 O ATOM 79 CB ALA A 7 15.178 -14.101 -8.790 1.00 5.04 C ATOM 0 H ALA A 7 13.791 -12.041 -9.043 1.00 64.43 H new ATOM 0 HA ALA A 7 15.798 -12.885 -7.143 1.00 33.11 H new ATOM 0 HB1 ALA A 7 16.011 -14.797 -8.697 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.315 -14.494 -8.252 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.924 -13.978 -9.843 1.00 5.04 H new ATOM 85 N PHE A 8 17.983 -12.497 -8.296 1.00 61.13 N ATOM 86 CA PHE A 8 19.253 -12.044 -8.851 1.00 53.23 C ATOM 87 C PHE A 8 19.305 -10.521 -8.918 1.00 53.41 C ATOM 88 O PHE A 8 20.033 -9.949 -9.730 1.00 72.43 O ATOM 89 CB PHE A 8 19.464 -12.636 -10.247 1.00 12.21 C ATOM 90 CG PHE A 8 19.239 -14.119 -10.309 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.448 -14.671 -11.304 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.817 -14.961 -9.373 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.239 -16.036 -11.364 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.612 -16.327 -9.428 1.00 52.11 C ATOM 95 CZ PHE A 8 18.823 -16.865 -10.425 1.00 0.23 C ATOM 0 H PHE A 8 18.067 -13.031 -7.431 1.00 61.13 H new ATOM 0 HA PHE A 8 20.052 -12.388 -8.194 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.789 -12.144 -10.947 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.480 -12.417 -10.576 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.990 -14.028 -12.041 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.435 -14.545 -8.591 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.620 -16.454 -12.144 1.00 73.43 H new ATOM 0 HE2 PHE A 8 20.068 -16.972 -8.692 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.662 -17.932 -10.471 1.00 0.23 H new ATOM 105 N SER A 9 18.525 -9.869 -8.061 1.00 22.20 N ATOM 106 CA SER A 9 18.479 -8.412 -8.025 1.00 51.31 C ATOM 107 C SER A 9 19.516 -7.859 -7.054 1.00 74.03 C ATOM 108 O SER A 9 19.880 -8.514 -6.077 1.00 32.23 O ATOM 109 CB SER A 9 17.081 -7.936 -7.623 1.00 64.22 C ATOM 110 OG SER A 9 16.929 -6.547 -7.859 1.00 3.42 O ATOM 0 H SER A 9 17.916 -10.327 -7.382 1.00 22.20 H new ATOM 0 HA SER A 9 18.709 -8.041 -9.024 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.329 -8.488 -8.186 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.910 -8.150 -6.568 1.00 64.22 H new ATOM 0 HG SER A 9 16.059 -6.380 -8.278 1.00 3.42 H new ATOM 116 N ARG A 10 19.989 -6.647 -7.330 1.00 21.50 N ATOM 117 CA ARG A 10 20.986 -6.005 -6.481 1.00 1.45 C ATOM 118 C ARG A 10 20.460 -5.832 -5.060 1.00 4.24 C ATOM 119 O ARG A 10 19.359 -5.321 -4.851 1.00 51.14 O ATOM 120 CB ARG A 10 21.379 -4.644 -7.060 1.00 63.24 C ATOM 121 CG ARG A 10 22.879 -4.459 -7.217 1.00 34.44 C ATOM 122 CD ARG A 10 23.215 -3.686 -8.483 1.00 13.15 C ATOM 123 NE ARG A 10 22.991 -4.483 -9.687 1.00 71.02 N ATOM 124 CZ ARG A 10 23.223 -4.038 -10.916 1.00 12.44 C ATOM 125 NH1 ARG A 10 23.685 -2.809 -11.104 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 22.994 -4.822 -11.962 1.00 4.11 N ATOM 0 H ARG A 10 19.698 -6.091 -8.134 1.00 21.50 H new ATOM 0 HA ARG A 10 21.866 -6.647 -6.448 1.00 1.45 H new ATOM 0 HB2 ARG A 10 20.903 -4.521 -8.033 1.00 63.24 H new ATOM 0 HB3 ARG A 10 20.990 -3.858 -6.413 1.00 63.24 H new ATOM 0 HG2 ARG A 10 23.274 -3.929 -6.350 1.00 34.44 H new ATOM 0 HG3 ARG A 10 23.366 -5.434 -7.244 1.00 34.44 H new ATOM 0 HD2 ARG A 10 22.607 -2.782 -8.528 1.00 13.15 H new ATOM 0 HD3 ARG A 10 24.257 -3.368 -8.448 1.00 13.15 H new ATOM 0 HE ARG A 10 22.637 -5.433 -9.577 1.00 71.02 H new ATOM 0 HH11 ARG A 10 23.863 -2.203 -10.303 1.00 64.32 H new ATOM 0 HH12 ARG A 10 23.862 -2.470 -12.049 1.00 64.32 H new ATOM 0 HH21 ARG A 10 22.639 -5.768 -11.822 1.00 4.11 H new ATOM 0 HH22 ARG A 10 23.173 -4.479 -12.906 1.00 4.11 H new ATOM 140 N CYS A 11 21.254 -6.262 -4.084 1.00 2.53 N ATOM 141 CA CYS A 11 20.870 -6.157 -2.682 1.00 12.20 C ATOM 142 C CYS A 11 22.049 -6.478 -1.769 1.00 32.42 C ATOM 143 O CYS A 11 22.975 -7.188 -2.160 1.00 2.01 O ATOM 144 CB CYS A 11 19.704 -7.100 -2.379 1.00 35.01 C ATOM 145 SG CYS A 11 20.165 -8.861 -2.336 1.00 42.22 S ATOM 0 H CYS A 11 22.168 -6.687 -4.240 1.00 2.53 H new ATOM 0 HA CYS A 11 20.557 -5.130 -2.493 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.269 -6.826 -1.418 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.929 -6.956 -3.132 1.00 35.01 H new ATOM 150 N SER A 12 22.008 -5.948 -0.550 1.00 44.13 N ATOM 151 CA SER A 12 23.075 -6.176 0.418 1.00 23.44 C ATOM 152 C SER A 12 22.609 -7.110 1.530 1.00 50.32 C ATOM 153 O SER A 12 21.413 -7.290 1.766 1.00 64.41 O ATOM 154 CB SER A 12 23.541 -4.846 1.015 1.00 4.52 C ATOM 155 OG SER A 12 23.002 -3.749 0.300 1.00 71.50 O ATOM 0 H SER A 12 21.248 -5.359 -0.210 1.00 44.13 H new ATOM 0 HA SER A 12 23.910 -6.647 -0.101 1.00 23.44 H new ATOM 0 HB2 SER A 12 23.238 -4.787 2.060 1.00 4.52 H new ATOM 0 HB3 SER A 12 24.630 -4.797 0.996 1.00 4.52 H new ATOM 0 HG SER A 12 23.313 -2.911 0.702 1.00 71.50 H new ATOM 161 N PRO A 13 23.576 -7.721 2.232 1.00 32.44 N ATOM 162 CA PRO A 13 23.290 -8.647 3.331 1.00 4.52 C ATOM 163 C PRO A 13 22.716 -7.938 4.553 1.00 24.03 C ATOM 164 O PRO A 13 21.906 -8.503 5.289 1.00 34.20 O ATOM 165 CB PRO A 13 24.661 -9.245 3.656 1.00 1.50 C ATOM 166 CG PRO A 13 25.640 -8.216 3.205 1.00 21.34 C ATOM 167 CD PRO A 13 25.021 -7.553 2.006 1.00 13.32 C ATOM 0 HA PRO A 13 22.540 -9.388 3.054 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.762 -9.447 4.722 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.813 -10.191 3.137 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.835 -7.490 3.995 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.596 -8.673 2.948 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.298 -6.501 1.941 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.340 -8.025 1.077 1.00 13.32 H new ATOM 175 N LYS A 14 23.138 -6.696 4.763 1.00 41.42 N ATOM 176 CA LYS A 14 22.665 -5.907 5.895 1.00 5.21 C ATOM 177 C LYS A 14 21.365 -5.187 5.551 1.00 64.44 C ATOM 178 O LYS A 14 20.474 -5.061 6.389 1.00 61.31 O ATOM 179 CB LYS A 14 23.728 -4.890 6.314 1.00 12.11 C ATOM 180 CG LYS A 14 23.746 -4.609 7.807 1.00 71.10 C ATOM 181 CD LYS A 14 25.103 -4.097 8.262 1.00 64.24 C ATOM 182 CE LYS A 14 26.092 -5.235 8.461 1.00 1.43 C ATOM 183 NZ LYS A 14 27.502 -4.769 8.367 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.807 -6.213 4.164 1.00 41.42 H new ATOM 0 HA LYS A 14 22.475 -6.587 6.725 1.00 5.21 H new ATOM 0 HB2 LYS A 14 24.709 -5.256 6.010 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.556 -3.956 5.779 1.00 12.11 H new ATOM 0 HG2 LYS A 14 22.979 -3.873 8.049 1.00 71.10 H new ATOM 0 HG3 LYS A 14 23.498 -5.520 8.353 1.00 71.10 H new ATOM 0 HD2 LYS A 14 25.495 -3.398 7.523 1.00 64.24 H new ATOM 0 HD3 LYS A 14 24.990 -3.545 9.195 1.00 64.24 H new ATOM 0 HE2 LYS A 14 25.926 -5.694 9.436 1.00 1.43 H new ATOM 0 HE3 LYS A 14 25.914 -6.006 7.711 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 28.144 -5.575 8.508 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 27.669 -4.354 7.428 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 27.680 -4.052 9.099 1.00 63.32 H new ATOM 197 N ASN A 15 21.264 -4.718 4.311 1.00 2.35 N ATOM 198 CA ASN A 15 20.073 -4.012 3.856 1.00 32.43 C ATOM 199 C ASN A 15 19.298 -4.849 2.843 1.00 2.33 C ATOM 200 O ASN A 15 18.744 -4.319 1.878 1.00 70.43 O ATOM 201 CB ASN A 15 20.457 -2.667 3.235 1.00 44.44 C ATOM 202 CG ASN A 15 19.287 -1.704 3.171 1.00 61.40 C ATOM 203 OD1 ASN A 15 18.133 -2.102 3.324 1.00 20.01 O ATOM 204 ND2 ASN A 15 19.581 -0.430 2.942 1.00 61.41 N ATOM 0 H ASN A 15 21.993 -4.815 3.604 1.00 2.35 H new ATOM 0 HA ASN A 15 19.433 -3.836 4.721 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.262 -2.218 3.817 1.00 44.44 H new ATOM 0 HB3 ASN A 15 20.844 -2.832 2.229 1.00 44.44 H new ATOM 0 HD21 ASN A 15 18.835 0.264 2.887 1.00 61.41 H new ATOM 0 HD22 ASN A 15 20.553 -0.145 2.821 1.00 61.41 H new ATOM 211 N ASP A 16 19.261 -6.157 3.069 1.00 23.54 N ATOM 212 CA ASP A 16 18.553 -7.068 2.177 1.00 0.22 C ATOM 213 C ASP A 16 17.081 -6.684 2.066 1.00 55.13 C ATOM 214 O ASP A 16 16.307 -6.870 3.004 1.00 12.30 O ATOM 215 CB ASP A 16 18.681 -8.508 2.677 1.00 1.04 C ATOM 216 CG ASP A 16 17.580 -9.405 2.147 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.098 -10.266 2.911 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.202 -9.246 0.967 1.00 74.24 O1- ATOM 0 H ASP A 16 19.713 -6.611 3.863 1.00 23.54 H new ATOM 0 HA ASP A 16 19.005 -6.994 1.188 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.649 -8.909 2.376 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.658 -8.515 3.767 1.00 1.04 H new ATOM 223 N LYS A 17 16.701 -6.145 0.913 1.00 65.31 N ATOM 224 CA LYS A 17 15.322 -5.735 0.677 1.00 64.42 C ATOM 225 C LYS A 17 14.744 -6.444 -0.543 1.00 34.21 C ATOM 226 O LYS A 17 14.500 -5.822 -1.578 1.00 64.44 O ATOM 227 CB LYS A 17 15.245 -4.218 0.482 1.00 0.12 C ATOM 228 CG LYS A 17 15.130 -3.443 1.783 1.00 64.12 C ATOM 229 CD LYS A 17 13.700 -3.002 2.044 1.00 20.23 C ATOM 230 CE LYS A 17 13.583 -1.486 2.086 1.00 73.15 C ATOM 231 NZ LYS A 17 12.528 -1.037 3.036 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.329 -5.982 0.126 1.00 65.31 H new ATOM 0 HA LYS A 17 14.733 -6.014 1.550 1.00 64.42 H new ATOM 0 HB2 LYS A 17 16.134 -3.883 -0.053 1.00 0.12 H new ATOM 0 HB3 LYS A 17 14.387 -3.984 -0.148 1.00 0.12 H new ATOM 0 HG2 LYS A 17 15.477 -4.064 2.609 1.00 64.12 H new ATOM 0 HG3 LYS A 17 15.780 -2.569 1.746 1.00 64.12 H new ATOM 0 HD2 LYS A 17 13.048 -3.397 1.264 1.00 20.23 H new ATOM 0 HD3 LYS A 17 13.356 -3.421 2.990 1.00 20.23 H new ATOM 0 HE2 LYS A 17 14.541 -1.056 2.378 1.00 73.15 H new ATOM 0 HE3 LYS A 17 13.356 -1.112 1.088 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 12.480 0.002 3.035 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 11.609 -1.426 2.744 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 12.757 -1.372 3.993 1.00 54.54 H new ATOM 245 N CYS A 18 14.526 -7.748 -0.416 1.00 52.13 N ATOM 246 CA CYS A 18 13.975 -8.542 -1.507 1.00 72.21 C ATOM 247 C CYS A 18 12.656 -9.191 -1.097 1.00 34.33 C ATOM 248 O CYS A 18 12.376 -9.358 0.091 1.00 62.51 O ATOM 249 CB CYS A 18 14.973 -9.619 -1.936 1.00 73.01 C ATOM 250 SG CYS A 18 16.575 -8.964 -2.508 1.00 71.41 S ATOM 0 H CYS A 18 14.723 -8.278 0.433 1.00 52.13 H new ATOM 0 HA CYS A 18 13.785 -7.875 -2.348 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.147 -10.293 -1.097 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.529 -10.213 -2.735 1.00 73.01 H new ATOM 255 N CYS A 19 11.849 -9.555 -2.087 1.00 63.21 N ATOM 256 CA CYS A 19 10.559 -10.185 -1.830 1.00 44.14 C ATOM 257 C CYS A 19 10.698 -11.317 -0.817 1.00 14.12 C ATOM 258 O CYS A 19 11.795 -11.805 -0.540 1.00 31.31 O ATOM 259 CB CYS A 19 9.962 -10.722 -3.133 1.00 3.51 C ATOM 260 SG CYS A 19 8.710 -9.631 -3.882 1.00 44.04 S ATOM 0 H CYS A 19 12.065 -9.425 -3.075 1.00 63.21 H new ATOM 0 HA CYS A 19 9.891 -9.431 -1.415 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.767 -10.880 -3.851 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.511 -11.695 -2.940 1.00 3.51 H new ATOM 265 N PRO A 20 9.562 -11.748 -0.250 1.00 65.15 N ATOM 266 CA PRO A 20 9.531 -12.828 0.740 1.00 40.34 C ATOM 267 C PRO A 20 9.853 -14.186 0.126 1.00 73.01 C ATOM 268 O PRO A 20 9.801 -14.356 -1.090 1.00 33.22 O ATOM 269 CB PRO A 20 8.087 -12.801 1.249 1.00 54.43 C ATOM 270 CG PRO A 20 7.303 -12.202 0.132 1.00 61.04 C ATOM 271 CD PRO A 20 8.219 -11.212 -0.533 1.00 23.22 C ATOM 0 HA PRO A 20 10.276 -12.685 1.522 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.733 -13.804 1.488 1.00 54.43 H new ATOM 0 HB3 PRO A 20 7.999 -12.206 2.158 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.979 -12.968 -0.572 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.404 -11.712 0.505 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.030 -11.146 -1.604 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.092 -10.209 -0.125 1.00 23.22 H new ATOM 279 N ASN A 21 10.188 -15.150 0.978 1.00 13.42 N ATOM 280 CA ASN A 21 10.520 -16.494 0.519 1.00 73.53 C ATOM 281 C ASN A 21 11.821 -16.491 -0.277 1.00 64.44 C ATOM 282 O ASN A 21 12.096 -17.417 -1.041 1.00 42.22 O ATOM 283 CB ASN A 21 9.385 -17.057 -0.338 1.00 30.11 C ATOM 284 CG ASN A 21 8.016 -16.707 0.212 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.825 -16.627 1.425 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.055 -16.498 -0.681 1.00 51.34 N ATOM 0 H ASN A 21 10.237 -15.025 1.989 1.00 13.42 H new ATOM 0 HA ASN A 21 10.653 -17.128 1.395 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.475 -16.671 -1.354 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.483 -18.141 -0.399 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.113 -16.260 -0.370 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.259 -16.575 -1.677 1.00 51.34 H new ATOM 293 N TYR A 22 12.618 -15.445 -0.092 1.00 12.41 N ATOM 294 CA TYR A 22 13.890 -15.320 -0.795 1.00 11.44 C ATOM 295 C TYR A 22 15.049 -15.210 0.192 1.00 73.44 C ATOM 296 O TYR A 22 14.860 -15.310 1.403 1.00 50.23 O ATOM 297 CB TYR A 22 13.870 -14.097 -1.715 1.00 14.02 C ATOM 298 CG TYR A 22 13.078 -14.308 -2.984 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.800 -13.780 -3.125 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.605 -15.036 -4.044 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.072 -13.971 -4.283 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.885 -15.230 -5.207 1.00 52.44 C ATOM 303 CZ TYR A 22 11.619 -14.696 -5.321 1.00 22.05 C ATOM 304 OH TYR A 22 10.897 -14.888 -6.477 1.00 65.51 O ATOM 0 H TYR A 22 12.406 -14.672 0.538 1.00 12.41 H new ATOM 0 HA TYR A 22 14.034 -16.217 -1.397 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.451 -13.251 -1.171 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.895 -13.832 -1.976 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.369 -13.211 -2.315 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.595 -15.458 -3.957 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.080 -13.555 -4.375 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.311 -15.796 -6.022 1.00 52.44 H new ATOM 0 HH TYR A 22 11.426 -15.419 -7.109 1.00 65.51 H new ATOM 314 N LYS A 23 16.250 -15.002 -0.337 1.00 21.22 N ATOM 315 CA LYS A 23 17.441 -14.876 0.493 1.00 43.42 C ATOM 316 C LYS A 23 18.493 -14.008 -0.192 1.00 72.43 C ATOM 317 O LYS A 23 18.665 -14.068 -1.409 1.00 20.52 O ATOM 318 CB LYS A 23 18.024 -16.257 0.798 1.00 11.31 C ATOM 319 CG LYS A 23 18.997 -16.263 1.965 1.00 33.23 C ATOM 320 CD LYS A 23 18.267 -16.263 3.299 1.00 41.41 C ATOM 321 CE LYS A 23 19.123 -16.865 4.402 1.00 31.43 C ATOM 322 NZ LYS A 23 19.292 -18.335 4.233 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.424 -14.917 -1.338 1.00 21.22 H new ATOM 0 HA LYS A 23 17.152 -14.396 1.428 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.208 -16.947 1.013 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.533 -16.631 -0.090 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.639 -17.142 1.900 1.00 33.23 H new ATOM 0 HG3 LYS A 23 19.646 -15.389 1.904 1.00 33.23 H new ATOM 0 HD2 LYS A 23 17.993 -15.242 3.565 1.00 41.41 H new ATOM 0 HD3 LYS A 23 17.339 -16.828 3.207 1.00 41.41 H new ATOM 0 HE2 LYS A 23 20.102 -16.385 4.405 1.00 31.43 H new ATOM 0 HE3 LYS A 23 18.665 -16.661 5.370 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 19.573 -18.759 5.140 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 18.393 -18.754 3.919 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 20.028 -18.520 3.522 1.00 23.23 H new ATOM 336 N CYS A 24 19.194 -13.203 0.599 1.00 63.23 N ATOM 337 CA CYS A 24 20.230 -12.323 0.070 1.00 2.45 C ATOM 338 C CYS A 24 21.613 -12.777 0.525 1.00 24.42 C ATOM 339 O CYS A 24 22.040 -12.479 1.641 1.00 51.04 O ATOM 340 CB CYS A 24 19.982 -10.881 0.518 1.00 55.41 C ATOM 341 SG CYS A 24 20.833 -9.631 -0.498 1.00 21.31 S ATOM 0 H CYS A 24 19.064 -13.142 1.609 1.00 63.23 H new ATOM 0 HA CYS A 24 20.191 -12.370 -1.018 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.910 -10.684 0.495 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.304 -10.773 1.554 1.00 55.41 H new ATOM 346 N SER A 25 22.309 -13.500 -0.347 1.00 31.33 N ATOM 347 CA SER A 25 23.644 -13.999 -0.034 1.00 72.03 C ATOM 348 C SER A 25 24.704 -12.947 -0.345 1.00 5.10 C ATOM 349 O SER A 25 24.686 -12.327 -1.408 1.00 73.33 O ATOM 350 CB SER A 25 23.931 -15.277 -0.823 1.00 0.41 C ATOM 351 OG SER A 25 24.084 -16.389 0.044 1.00 20.10 O ATOM 0 H SER A 25 21.971 -13.753 -1.275 1.00 31.33 H new ATOM 0 HA SER A 25 23.681 -14.222 1.032 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.117 -15.467 -1.523 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.837 -15.147 -1.416 1.00 0.41 H new ATOM 0 HG SER A 25 24.265 -17.194 -0.485 1.00 20.10 H new ATOM 357 N SER A 26 25.627 -12.751 0.592 1.00 23.20 N ATOM 358 CA SER A 26 26.693 -11.772 0.421 1.00 12.01 C ATOM 359 C SER A 26 27.672 -12.217 -0.662 1.00 50.22 C ATOM 360 O SER A 26 28.374 -11.399 -1.255 1.00 13.35 O ATOM 361 CB SER A 26 27.437 -11.560 1.741 1.00 21.41 C ATOM 362 OG SER A 26 28.366 -12.604 1.976 1.00 74.42 O ATOM 0 H SER A 26 25.657 -13.257 1.477 1.00 23.20 H new ATOM 0 HA SER A 26 26.240 -10.830 0.112 1.00 12.01 H new ATOM 0 HB2 SER A 26 27.959 -10.603 1.719 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.722 -11.514 2.562 1.00 21.41 H new ATOM 0 HG SER A 26 28.830 -12.444 2.825 1.00 74.42 H new ATOM 368 N LYS A 27 27.712 -13.521 -0.914 1.00 53.10 N ATOM 369 CA LYS A 27 28.602 -14.078 -1.925 1.00 72.13 C ATOM 370 C LYS A 27 28.438 -13.350 -3.255 1.00 61.11 C ATOM 371 O LYS A 27 29.384 -12.749 -3.765 1.00 23.34 O ATOM 372 CB LYS A 27 28.324 -15.572 -2.111 1.00 21.54 C ATOM 373 CG LYS A 27 29.071 -16.457 -1.129 1.00 55.42 C ATOM 374 CD LYS A 27 28.259 -16.696 0.134 1.00 31.24 C ATOM 375 CE LYS A 27 28.782 -17.893 0.914 1.00 22.55 C ATOM 376 NZ LYS A 27 30.142 -17.644 1.467 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.138 -14.212 -0.431 1.00 53.10 H new ATOM 0 HA LYS A 27 29.628 -13.945 -1.583 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.254 -15.750 -2.006 1.00 21.54 H new ATOM 0 HB3 LYS A 27 28.596 -15.860 -3.126 1.00 21.54 H new ATOM 0 HG2 LYS A 27 29.302 -17.412 -1.601 1.00 55.42 H new ATOM 0 HG3 LYS A 27 30.022 -15.992 -0.869 1.00 55.42 H new ATOM 0 HD2 LYS A 27 28.293 -15.807 0.764 1.00 31.24 H new ATOM 0 HD3 LYS A 27 27.214 -16.860 -0.129 1.00 31.24 H new ATOM 0 HE2 LYS A 27 28.095 -18.124 1.729 1.00 22.55 H new ATOM 0 HE3 LYS A 27 28.809 -18.767 0.263 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 30.463 -18.483 1.991 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 30.803 -17.449 0.688 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 30.112 -16.826 2.108 1.00 0.24 H new ATOM 390 N ASP A 28 27.234 -13.407 -3.811 1.00 21.34 N ATOM 391 CA ASP A 28 26.945 -12.750 -5.081 1.00 70.10 C ATOM 392 C ASP A 28 26.285 -11.393 -4.854 1.00 12.41 C ATOM 393 O ASP A 28 26.212 -10.567 -5.764 1.00 75.54 O ATOM 394 CB ASP A 28 26.041 -13.633 -5.942 1.00 63.45 C ATOM 395 CG ASP A 28 26.821 -14.435 -6.965 1.00 65.25 C ATOM 396 OD1 ASP A 28 26.660 -15.674 -6.996 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.592 -13.826 -7.735 1.00 40.51 O1- ATOM 0 H ASP A 28 26.441 -13.902 -3.403 1.00 21.34 H new ATOM 0 HA ASP A 28 27.889 -12.592 -5.603 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.484 -14.314 -5.299 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.310 -13.009 -6.455 1.00 63.45 H new ATOM 402 N LEU A 29 25.806 -11.171 -3.635 1.00 23.51 N ATOM 403 CA LEU A 29 25.150 -9.915 -3.288 1.00 34.44 C ATOM 404 C LEU A 29 23.872 -9.725 -4.098 1.00 22.52 C ATOM 405 O LEU A 29 23.588 -8.629 -4.580 1.00 72.13 O ATOM 406 CB LEU A 29 26.099 -8.740 -3.528 1.00 24.32 C ATOM 407 CG LEU A 29 27.514 -8.892 -2.967 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.489 -8.011 -3.731 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.537 -8.556 -1.483 1.00 33.24 C ATOM 0 H LEU A 29 25.859 -11.844 -2.870 1.00 23.51 H new ATOM 0 HA LEU A 29 24.885 -9.951 -2.231 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.172 -8.572 -4.603 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.653 -7.845 -3.095 1.00 24.32 H new ATOM 0 HG LEU A 29 27.824 -9.930 -3.089 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.490 -8.133 -3.318 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.493 -8.299 -4.782 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.184 -6.968 -3.642 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.551 -8.669 -1.100 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.207 -7.527 -1.338 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.869 -9.230 -0.947 1.00 33.24 H new ATOM 421 N TRP A 30 23.104 -10.800 -4.241 1.00 11.11 N ATOM 422 CA TRP A 30 21.855 -10.751 -4.991 1.00 2.03 C ATOM 423 C TRP A 30 20.754 -11.517 -4.266 1.00 15.11 C ATOM 424 O TRP A 30 20.941 -11.973 -3.137 1.00 12.24 O ATOM 425 CB TRP A 30 22.054 -11.327 -6.394 1.00 73.34 C ATOM 426 CG TRP A 30 22.527 -12.749 -6.390 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.673 -13.562 -5.303 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.919 -13.525 -7.528 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.131 -14.796 -5.695 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.289 -14.799 -7.056 1.00 34.12 C ATOM 431 CE3 TRP A 30 22.991 -13.267 -8.900 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.725 -15.810 -7.908 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.424 -14.272 -9.744 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.786 -15.531 -9.246 1.00 3.11 C ATOM 0 H TRP A 30 23.325 -11.715 -3.848 1.00 11.11 H new ATOM 0 HA TRP A 30 21.552 -9.707 -5.074 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.113 -11.266 -6.941 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.776 -10.713 -6.932 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.459 -13.276 -4.284 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.322 -15.582 -5.074 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.713 -12.300 -9.293 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.005 -16.781 -7.526 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.484 -14.084 -10.806 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.120 -16.296 -9.932 1.00 3.11 H new ATOM 445 N CYS A 31 19.606 -11.658 -4.920 1.00 13.10 N ATOM 446 CA CYS A 31 18.475 -12.370 -4.337 1.00 53.23 C ATOM 447 C CYS A 31 18.383 -13.789 -4.890 1.00 60.33 C ATOM 448 O CYS A 31 18.575 -14.018 -6.085 1.00 73.22 O ATOM 449 CB CYS A 31 17.173 -11.616 -4.618 1.00 11.20 C ATOM 450 SG CYS A 31 17.263 -9.827 -4.288 1.00 42.54 S ATOM 0 H CYS A 31 19.434 -11.288 -5.855 1.00 13.10 H new ATOM 0 HA CYS A 31 18.629 -12.428 -3.260 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.895 -11.769 -5.661 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.378 -12.047 -4.010 1.00 11.20 H new ATOM 455 N LYS A 32 18.090 -14.742 -4.011 1.00 4.22 N ATOM 456 CA LYS A 32 17.970 -16.140 -4.408 1.00 23.14 C ATOM 457 C LYS A 32 16.725 -16.775 -3.797 1.00 33.41 C ATOM 458 O LYS A 32 16.315 -16.421 -2.691 1.00 61.31 O ATOM 459 CB LYS A 32 19.215 -16.921 -3.981 1.00 74.12 C ATOM 460 CG LYS A 32 20.487 -16.465 -4.675 1.00 1.31 C ATOM 461 CD LYS A 32 21.371 -17.642 -5.049 1.00 70.04 C ATOM 462 CE LYS A 32 20.734 -18.493 -6.137 1.00 65.31 C ATOM 463 NZ LYS A 32 21.062 -19.937 -5.975 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.931 -14.571 -3.018 1.00 4.22 H new ATOM 0 HA LYS A 32 17.879 -16.177 -5.494 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.344 -16.822 -2.903 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.058 -17.980 -4.187 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.231 -15.902 -5.572 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.037 -15.789 -4.020 1.00 1.31 H new ATOM 0 HD2 LYS A 32 22.339 -17.277 -5.391 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.555 -18.255 -4.167 1.00 70.04 H new ATOM 0 HE2 LYS A 32 19.652 -18.362 -6.114 1.00 65.31 H new ATOM 0 HE3 LYS A 32 21.076 -18.150 -7.113 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 20.609 -20.483 -6.736 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 22.093 -20.066 -6.022 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 20.713 -20.271 -5.054 1.00 5.14 H new ATOM 477 N TYR A 33 16.128 -17.713 -4.525 1.00 10.33 N ATOM 478 CA TYR A 33 14.929 -18.396 -4.054 1.00 32.45 C ATOM 479 C TYR A 33 15.280 -19.465 -3.023 1.00 51.00 C ATOM 480 O TYR A 33 16.176 -20.281 -3.237 1.00 43.42 O ATOM 481 CB TYR A 33 14.184 -19.031 -5.230 1.00 71.11 C ATOM 482 CG TYR A 33 14.921 -20.193 -5.857 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.861 -19.985 -6.860 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.679 -21.498 -5.446 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.535 -21.043 -7.436 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.351 -22.562 -6.016 1.00 14.11 C ATOM 487 CZ TYR A 33 16.278 -22.330 -7.011 1.00 34.23 C ATOM 488 OH TYR A 33 16.949 -23.387 -7.582 1.00 3.31 O ATOM 0 H TYR A 33 16.455 -18.017 -5.442 1.00 10.33 H new ATOM 0 HA TYR A 33 14.283 -17.657 -3.579 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.207 -19.373 -4.888 1.00 71.11 H new ATOM 0 HB3 TYR A 33 14.007 -18.271 -5.991 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.067 -18.979 -7.194 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.953 -21.684 -4.668 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.260 -20.864 -8.216 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.152 -23.570 -5.684 1.00 14.11 H new ATOM 0 HH TYR A 33 16.652 -24.225 -7.169 1.00 3.31 H new ATOM 498 N LYS A 34 14.565 -19.453 -1.903 1.00 1.23 N ATOM 499 CA LYS A 34 14.797 -20.420 -0.837 1.00 21.24 C ATOM 500 C LYS A 34 13.477 -20.908 -0.248 1.00 3.31 C ATOM 501 O LYS A 34 12.652 -20.108 0.198 1.00 45.23 O ATOM 502 CB LYS A 34 15.660 -19.800 0.264 1.00 54.43 C ATOM 503 CG LYS A 34 17.152 -19.981 0.042 1.00 51.52 C ATOM 504 CD LYS A 34 17.607 -21.379 0.425 1.00 41.51 C ATOM 505 CE LYS A 34 19.111 -21.435 0.645 1.00 24.22 C ATOM 506 NZ LYS A 34 19.547 -22.757 1.173 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.820 -18.784 -1.710 1.00 1.23 H new ATOM 0 HA LYS A 34 15.322 -21.274 -1.264 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.438 -18.735 0.332 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.387 -20.244 1.221 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.390 -19.794 -1.005 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.700 -19.245 0.630 1.00 51.52 H new ATOM 0 HD2 LYS A 34 17.093 -21.694 1.333 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.327 -22.082 -0.360 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.623 -21.233 -0.296 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.405 -20.651 1.343 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.578 -22.754 1.309 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 19.078 -22.939 2.083 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.290 -23.503 0.496 1.00 11.31 H new