USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -171:sc= -0.0153 (180deg=-0.126) USER MOD Single : A 8 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000276) USER MOD Single : A 9 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0167) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0107 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -2.248 6.605 -0.282 1.00 0.00 N ATOM 30 CA LYS A 3 -2.174 5.787 -1.485 1.00 0.00 C ATOM 31 C LYS A 3 -2.261 4.314 -1.084 1.00 0.00 C ATOM 32 O LYS A 3 -2.556 3.448 -1.907 1.00 0.00 O ATOM 33 CB LYS A 3 -0.882 6.048 -2.252 1.00 0.00 C ATOM 34 CG LYS A 3 -0.696 7.491 -2.683 1.00 0.00 C ATOM 35 CD LYS A 3 0.609 7.667 -3.438 1.00 0.00 C ATOM 36 CE LYS A 3 0.836 9.112 -3.828 1.00 0.00 C ATOM 37 NZ LYS A 3 2.130 9.306 -4.501 1.00 0.00 N ATOM 0 HA LYS A 3 -3.004 6.046 -2.142 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.037 5.755 -1.629 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.862 5.411 -3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.530 7.796 -3.315 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.705 8.140 -1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.437 7.322 -2.819 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.599 7.045 -4.333 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.032 9.440 -4.487 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.793 9.739 -2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.245 10.309 -4.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.900 9.018 -3.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.162 8.728 -5.365 1.00 0.00 H new ATOM 51 N CYS A 4 -2.034 4.064 0.218 1.00 0.00 N ATOM 52 CA CYS A 4 -2.091 2.758 0.837 1.00 0.00 C ATOM 53 C CYS A 4 -3.355 2.034 0.440 1.00 0.00 C ATOM 54 O CYS A 4 -3.313 0.908 -0.023 1.00 0.00 O ATOM 55 CB CYS A 4 -2.120 2.958 2.340 1.00 0.00 C ATOM 56 SG CYS A 4 -0.674 3.751 3.058 1.00 0.00 S ATOM 0 H CYS A 4 -1.798 4.804 0.879 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.228 2.172 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.998 3.553 2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.249 1.985 2.814 1.00 0.00 H new ATOM 61 N LYS A 5 -4.460 2.738 0.574 1.00 0.00 N ATOM 62 CA LYS A 5 -5.796 2.229 0.297 1.00 0.00 C ATOM 63 C LYS A 5 -5.920 1.675 -1.120 1.00 0.00 C ATOM 64 O LYS A 5 -6.568 0.647 -1.340 1.00 0.00 O ATOM 65 CB LYS A 5 -6.816 3.340 0.519 1.00 0.00 C ATOM 66 CG LYS A 5 -6.751 3.959 1.907 1.00 0.00 C ATOM 67 CD LYS A 5 -7.795 5.042 2.085 1.00 0.00 C ATOM 68 CE LYS A 5 -7.704 5.696 3.460 1.00 0.00 C ATOM 69 NZ LYS A 5 -7.889 4.736 4.571 1.00 0.00 N ATOM 0 H LYS A 5 -4.458 3.709 0.887 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.989 1.403 0.981 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.658 4.120 -0.225 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.817 2.941 0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.899 3.184 2.659 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.759 4.379 2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.667 5.800 1.313 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.789 4.615 1.951 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.732 6.179 3.563 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.459 6.479 3.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.969 5.255 5.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.756 4.184 4.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.072 4.094 4.614 1.00 0.00 H new ATOM 83 N GLU A 6 -5.270 2.326 -2.058 1.00 0.00 N ATOM 84 CA GLU A 6 -5.331 1.920 -3.425 1.00 0.00 C ATOM 85 C GLU A 6 -4.395 0.745 -3.687 1.00 0.00 C ATOM 86 O GLU A 6 -4.805 -0.245 -4.280 1.00 0.00 O ATOM 87 CB GLU A 6 -5.056 3.101 -4.340 1.00 0.00 C ATOM 88 CG GLU A 6 -5.074 2.762 -5.806 1.00 0.00 C ATOM 89 CD GLU A 6 -5.057 3.986 -6.660 1.00 0.00 C ATOM 90 OE1 GLU A 6 -4.051 4.704 -6.677 1.00 0.00 O ATOM 91 OE2 GLU A 6 -6.061 4.256 -7.339 1.00 0.00 O ATOM 0 H GLU A 6 -4.689 3.147 -1.886 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.339 1.569 -3.646 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.799 3.875 -4.148 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.083 3.523 -4.088 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.211 2.140 -6.046 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.964 2.174 -6.032 1.00 0.00 H new ATOM 98 N LEU A 7 -3.149 0.839 -3.233 1.00 0.00 N ATOM 99 CA LEU A 7 -2.208 -0.263 -3.383 1.00 0.00 C ATOM 100 C LEU A 7 -2.649 -1.521 -2.644 1.00 0.00 C ATOM 101 O LEU A 7 -2.394 -2.605 -3.105 1.00 0.00 O ATOM 102 CB LEU A 7 -0.770 0.116 -2.987 1.00 0.00 C ATOM 103 CG LEU A 7 -0.006 1.025 -3.964 1.00 0.00 C ATOM 104 CD1 LEU A 7 -0.528 2.434 -3.983 1.00 0.00 C ATOM 105 CD2 LEU A 7 1.490 0.984 -3.718 1.00 0.00 C ATOM 0 H LEU A 7 -2.771 1.661 -2.762 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.207 -0.487 -4.450 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.803 0.610 -2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.198 -0.803 -2.858 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.186 0.620 -4.960 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.051 3.027 -4.691 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.575 2.430 -4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.439 2.869 -2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.994 1.639 -4.429 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.701 1.319 -2.703 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.852 -0.036 -3.846 1.00 0.00 H new ATOM 117 N LYS A 8 -3.321 -1.370 -1.522 1.00 0.00 N ATOM 118 CA LYS A 8 -3.796 -2.518 -0.744 1.00 0.00 C ATOM 119 C LYS A 8 -4.992 -3.159 -1.450 1.00 0.00 C ATOM 120 O LYS A 8 -5.281 -4.344 -1.280 1.00 0.00 O ATOM 121 CB LYS A 8 -4.160 -2.072 0.682 1.00 0.00 C ATOM 122 CG LYS A 8 -4.353 -3.203 1.681 1.00 0.00 C ATOM 123 CD LYS A 8 -4.660 -2.654 3.069 1.00 0.00 C ATOM 124 CE LYS A 8 -4.713 -3.754 4.127 1.00 0.00 C ATOM 125 NZ LYS A 8 -5.791 -4.740 3.887 1.00 0.00 N ATOM 0 H LYS A 8 -3.556 -0.463 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.004 -3.264 -0.670 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.375 -1.412 1.051 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.077 -1.485 0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.167 -3.849 1.353 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.454 -3.818 1.719 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.900 -1.923 3.345 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.614 -2.128 3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.754 -4.272 4.152 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.856 -3.300 5.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.787 -5.451 4.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.710 -4.253 3.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.634 -5.210 2.972 1.00 0.00 H new ATOM 139 N LYS A 9 -5.674 -2.364 -2.248 1.00 0.00 N ATOM 140 CA LYS A 9 -6.781 -2.841 -3.042 1.00 0.00 C ATOM 141 C LYS A 9 -6.229 -3.540 -4.290 1.00 0.00 C ATOM 142 O LYS A 9 -6.667 -4.627 -4.657 1.00 0.00 O ATOM 143 CB LYS A 9 -7.690 -1.660 -3.429 1.00 0.00 C ATOM 144 CG LYS A 9 -8.899 -2.032 -4.267 1.00 0.00 C ATOM 145 CD LYS A 9 -9.711 -0.801 -4.643 1.00 0.00 C ATOM 146 CE LYS A 9 -10.870 -1.150 -5.572 1.00 0.00 C ATOM 147 NZ LYS A 9 -11.878 -2.024 -4.932 1.00 0.00 N ATOM 0 H LYS A 9 -5.475 -1.370 -2.363 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.376 -3.553 -2.470 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.034 -1.172 -2.517 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.097 -0.929 -3.978 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.573 -2.546 -5.172 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.527 -2.730 -3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.098 -0.331 -3.739 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.062 -0.072 -5.129 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.352 -0.231 -5.904 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.480 -1.645 -6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.673 -2.173 -5.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.445 -2.941 -4.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.225 -1.574 -4.061 1.00 0.00 H new ATOM 161 N ARG A 10 -5.248 -2.904 -4.918 1.00 0.00 N ATOM 162 CA ARG A 10 -4.597 -3.435 -6.110 1.00 0.00 C ATOM 163 C ARG A 10 -3.809 -4.697 -5.793 1.00 0.00 C ATOM 164 O ARG A 10 -3.904 -5.704 -6.511 1.00 0.00 O ATOM 165 CB ARG A 10 -3.630 -2.414 -6.713 1.00 0.00 C ATOM 166 CG ARG A 10 -4.255 -1.170 -7.309 1.00 0.00 C ATOM 167 CD ARG A 10 -3.168 -0.303 -7.912 1.00 0.00 C ATOM 168 NE ARG A 10 -3.678 0.914 -8.548 1.00 0.00 N ATOM 169 CZ ARG A 10 -3.031 1.587 -9.517 1.00 0.00 C ATOM 170 NH1 ARG A 10 -1.925 1.068 -10.076 1.00 0.00 N ATOM 171 NH2 ARG A 10 -3.522 2.739 -9.958 1.00 0.00 N ATOM 0 H ARG A 10 -4.880 -2.002 -4.614 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.390 -3.663 -6.822 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.929 -2.107 -5.937 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.048 -2.911 -7.490 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.982 -1.445 -8.073 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.794 -0.616 -6.540 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.460 -0.026 -7.131 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.617 -0.886 -8.650 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.580 1.274 -8.237 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.574 0.162 -9.766 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.436 1.580 -10.810 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.386 3.110 -9.562 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.035 3.253 -10.692 1.00 0.00 H new ATOM 185 N TYR A 11 -3.039 -4.644 -4.729 1.00 0.00 N ATOM 186 CA TYR A 11 -2.172 -5.732 -4.348 1.00 0.00 C ATOM 187 C TYR A 11 -2.587 -6.278 -2.970 1.00 0.00 C ATOM 188 O TYR A 11 -1.997 -5.907 -1.957 1.00 0.00 O ATOM 189 CB TYR A 11 -0.709 -5.254 -4.247 1.00 0.00 C ATOM 190 CG TYR A 11 -0.166 -4.458 -5.424 1.00 0.00 C ATOM 191 CD1 TYR A 11 0.429 -5.090 -6.500 1.00 0.00 C ATOM 192 CD2 TYR A 11 -0.219 -3.060 -5.430 1.00 0.00 C ATOM 193 CE1 TYR A 11 0.956 -4.364 -7.547 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.298 -2.332 -6.476 1.00 0.00 C ATOM 195 CZ TYR A 11 0.887 -2.983 -7.529 1.00 0.00 C ATOM 196 OH TYR A 11 1.418 -2.254 -8.566 1.00 0.00 O ATOM 0 H TYR A 11 -2.998 -3.840 -4.102 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.257 -6.507 -5.109 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.612 -4.643 -3.350 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.074 -6.129 -4.107 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.482 -6.169 -6.521 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.674 -2.543 -4.598 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.421 -4.872 -8.379 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.240 -1.254 -6.468 1.00 0.00 H new ATOM 0 HH TYR A 11 1.284 -1.298 -8.396 1.00 0.00 H new ATOM 206 N PRO A 12 -3.618 -7.133 -2.896 1.00 0.00 N ATOM 207 CA PRO A 12 -4.084 -7.685 -1.626 1.00 0.00 C ATOM 208 C PRO A 12 -3.219 -8.853 -1.155 1.00 0.00 C ATOM 209 O PRO A 12 -3.269 -9.257 0.010 1.00 0.00 O ATOM 210 CB PRO A 12 -5.508 -8.185 -1.951 1.00 0.00 C ATOM 211 CG PRO A 12 -5.781 -7.741 -3.354 1.00 0.00 C ATOM 212 CD PRO A 12 -4.444 -7.603 -4.003 1.00 0.00 C ATOM 0 HA PRO A 12 -4.045 -6.947 -0.825 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.572 -9.270 -1.864 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.238 -7.766 -1.258 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.399 -8.468 -3.881 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.322 -6.795 -3.367 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.086 -8.550 -4.406 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.463 -6.892 -4.829 1.00 0.00 H new ATOM 220 N ASN A 13 -2.421 -9.384 -2.060 1.00 0.00 N ATOM 221 CA ASN A 13 -1.593 -10.541 -1.761 1.00 0.00 C ATOM 222 C ASN A 13 -0.169 -10.108 -1.477 1.00 0.00 C ATOM 223 O ASN A 13 0.664 -10.903 -1.025 1.00 0.00 O ATOM 224 CB ASN A 13 -1.626 -11.575 -2.907 1.00 0.00 C ATOM 225 CG ASN A 13 -3.028 -12.089 -3.229 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.915 -12.146 -2.366 1.00 0.00 O ATOM 227 ND2 ASN A 13 -3.246 -12.456 -4.466 1.00 0.00 N ATOM 0 H ASN A 13 -2.327 -9.033 -3.013 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.001 -11.022 -0.872 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.199 -11.125 -3.803 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.991 -12.420 -2.641 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.166 -12.800 -4.741 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.496 -12.398 -5.155 1.00 0.00 H new ATOM 234 N CYS A 14 0.117 -8.857 -1.737 1.00 0.00 N ATOM 235 CA CYS A 14 1.422 -8.303 -1.448 1.00 0.00 C ATOM 236 C CYS A 14 1.372 -7.567 -0.125 1.00 0.00 C ATOM 237 O CYS A 14 0.298 -7.392 0.456 1.00 0.00 O ATOM 238 CB CYS A 14 1.891 -7.348 -2.541 1.00 0.00 C ATOM 239 SG CYS A 14 2.242 -8.098 -4.168 1.00 0.00 S ATOM 0 H CYS A 14 -0.540 -8.196 -2.152 1.00 0.00 H new ATOM 0 HA CYS A 14 2.132 -9.128 -1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.130 -6.580 -2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.794 -6.845 -2.193 1.00 0.00 H new ATOM 244 N GLU A 15 2.509 -7.140 0.346 1.00 0.00 N ATOM 245 CA GLU A 15 2.595 -6.439 1.597 1.00 0.00 C ATOM 246 C GLU A 15 2.772 -4.954 1.351 1.00 0.00 C ATOM 247 O GLU A 15 3.859 -4.494 1.003 1.00 0.00 O ATOM 248 CB GLU A 15 3.739 -6.998 2.439 1.00 0.00 C ATOM 249 CG GLU A 15 3.532 -8.435 2.869 1.00 0.00 C ATOM 250 CD GLU A 15 2.295 -8.591 3.708 1.00 0.00 C ATOM 251 OE1 GLU A 15 2.266 -8.060 4.834 1.00 0.00 O ATOM 252 OE2 GLU A 15 1.338 -9.257 3.279 1.00 0.00 O ATOM 0 H GLU A 15 3.404 -7.268 -0.126 1.00 0.00 H new ATOM 0 HA GLU A 15 1.667 -6.584 2.151 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.666 -6.928 1.869 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.863 -6.377 3.326 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.456 -9.071 1.987 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.400 -8.775 3.434 1.00 0.00 H new ATOM 259 N VAL A 16 1.708 -4.218 1.480 1.00 0.00 N ATOM 260 CA VAL A 16 1.736 -2.801 1.246 1.00 0.00 C ATOM 261 C VAL A 16 2.312 -2.074 2.447 1.00 0.00 C ATOM 262 O VAL A 16 1.716 -2.027 3.527 1.00 0.00 O ATOM 263 CB VAL A 16 0.333 -2.243 0.898 1.00 0.00 C ATOM 264 CG1 VAL A 16 0.385 -0.739 0.626 1.00 0.00 C ATOM 265 CG2 VAL A 16 -0.234 -2.975 -0.303 1.00 0.00 C ATOM 0 H VAL A 16 0.794 -4.582 1.751 1.00 0.00 H new ATOM 0 HA VAL A 16 2.380 -2.627 0.384 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.319 -2.405 1.757 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.615 -0.378 0.385 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.754 -0.222 1.512 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.053 -0.544 -0.213 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.220 -2.576 -0.540 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.428 -2.838 -1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.318 -4.038 -0.075 1.00 0.00 H new ATOM 275 N ARG A 17 3.475 -1.555 2.273 1.00 0.00 N ATOM 276 CA ARG A 17 4.121 -0.791 3.285 1.00 0.00 C ATOM 277 C ARG A 17 3.884 0.661 3.063 1.00 0.00 C ATOM 278 O ARG A 17 3.981 1.161 1.936 1.00 0.00 O ATOM 279 CB ARG A 17 5.603 -1.044 3.307 1.00 0.00 C ATOM 280 CG ARG A 17 6.000 -2.385 3.848 1.00 0.00 C ATOM 281 CD ARG A 17 7.496 -2.485 3.921 1.00 0.00 C ATOM 282 NE ARG A 17 8.080 -1.388 4.701 1.00 0.00 N ATOM 283 CZ ARG A 17 9.265 -1.417 5.292 1.00 0.00 C ATOM 284 NH1 ARG A 17 9.985 -2.533 5.295 1.00 0.00 N ATOM 285 NH2 ARG A 17 9.728 -0.325 5.877 1.00 0.00 N ATOM 0 H ARG A 17 4.014 -1.649 1.412 1.00 0.00 H new ATOM 0 HA ARG A 17 3.699 -1.097 4.242 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.990 -0.947 2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.082 -0.269 3.906 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.569 -2.529 4.839 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.605 -3.176 3.210 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.775 -3.438 4.370 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.910 -2.474 2.913 1.00 0.00 H new ATOM 0 HE ARG A 17 7.529 -0.535 4.796 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.626 -3.373 4.841 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.897 -2.550 5.751 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.173 0.531 5.871 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.640 -0.339 6.334 1.00 0.00 H new ATOM 299 N CYS A 18 3.570 1.330 4.103 1.00 0.00 N ATOM 300 CA CYS A 18 3.358 2.721 4.047 1.00 0.00 C ATOM 301 C CYS A 18 4.274 3.370 5.044 1.00 0.00 C ATOM 302 O CYS A 18 4.107 3.203 6.256 1.00 0.00 O ATOM 303 CB CYS A 18 1.907 3.036 4.376 1.00 0.00 C ATOM 304 SG CYS A 18 0.681 2.270 3.266 1.00 0.00 S ATOM 0 H CYS A 18 3.451 0.921 5.030 1.00 0.00 H new ATOM 0 HA CYS A 18 3.568 3.100 3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.703 2.712 5.397 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.771 4.117 4.352 1.00 0.00 H new ATOM 309 N ASP A 19 5.265 4.047 4.551 1.00 0.00 N ATOM 310 CA ASP A 19 6.203 4.739 5.393 1.00 0.00 C ATOM 311 C ASP A 19 6.109 6.213 5.086 1.00 0.00 C ATOM 312 O ASP A 19 6.799 6.714 4.207 1.00 0.00 O ATOM 313 CB ASP A 19 7.655 4.221 5.210 1.00 0.00 C ATOM 314 CG ASP A 19 7.871 2.801 5.715 1.00 0.00 C ATOM 315 OD1 ASP A 19 8.289 1.919 4.928 1.00 0.00 O ATOM 316 OD2 ASP A 19 7.611 2.528 6.921 1.00 0.00 O ATOM 0 H ASP A 19 5.450 4.138 3.552 1.00 0.00 H new ATOM 0 HA ASP A 19 5.949 4.552 6.436 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.915 4.264 4.152 1.00 0.00 H new ATOM 0 HB3 ASP A 19 8.338 4.890 5.733 1.00 0.00 H new ATOM 335 N PRO A 21 4.982 9.308 3.231 1.00 0.00 N ATOM 336 CA PRO A 21 4.582 9.459 1.846 1.00 0.00 C ATOM 337 C PRO A 21 5.273 8.421 0.948 1.00 0.00 C ATOM 338 O PRO A 21 5.177 8.483 -0.279 1.00 0.00 O ATOM 339 CB PRO A 21 5.054 10.869 1.504 1.00 0.00 C ATOM 340 CG PRO A 21 6.263 11.079 2.349 1.00 0.00 C ATOM 341 CD PRO A 21 6.094 10.219 3.580 1.00 0.00 C ATOM 0 HA PRO A 21 3.513 9.310 1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.291 10.961 0.444 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.284 11.609 1.724 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.166 10.802 1.806 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.365 12.129 2.623 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.005 9.667 3.809 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.857 10.820 4.457 1.00 0.00 H new ATOM 349 N ARG A 22 5.968 7.480 1.564 1.00 0.00 N ATOM 350 CA ARG A 22 6.634 6.420 0.824 1.00 0.00 C ATOM 351 C ARG A 22 5.725 5.212 0.801 1.00 0.00 C ATOM 352 O ARG A 22 5.486 4.589 1.840 1.00 0.00 O ATOM 353 CB ARG A 22 7.954 6.013 1.488 1.00 0.00 C ATOM 354 CG ARG A 22 8.731 4.936 0.730 1.00 0.00 C ATOM 355 CD ARG A 22 9.734 4.229 1.632 1.00 0.00 C ATOM 356 NE ARG A 22 10.647 5.151 2.318 1.00 0.00 N ATOM 357 CZ ARG A 22 11.183 4.922 3.523 1.00 0.00 C ATOM 358 NH1 ARG A 22 10.979 3.755 4.135 1.00 0.00 N ATOM 359 NH2 ARG A 22 11.923 5.851 4.108 1.00 0.00 N ATOM 0 H ARG A 22 6.086 7.428 2.576 1.00 0.00 H new ATOM 0 HA ARG A 22 6.849 6.784 -0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.584 6.896 1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.745 5.653 2.496 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.034 4.206 0.317 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.254 5.389 -0.112 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.194 3.643 2.376 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.317 3.527 1.036 1.00 0.00 H new ATOM 0 HE ARG A 22 10.889 6.022 1.846 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.414 3.035 3.685 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.388 3.582 5.053 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.085 6.743 3.640 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.331 5.675 5.026 1.00 0.00 H new ATOM 373 N TYR A 23 5.206 4.895 -0.338 1.00 0.00 N ATOM 374 CA TYR A 23 4.352 3.752 -0.458 1.00 0.00 C ATOM 375 C TYR A 23 5.096 2.658 -1.191 1.00 0.00 C ATOM 376 O TYR A 23 5.381 2.770 -2.391 1.00 0.00 O ATOM 377 CB TYR A 23 3.043 4.134 -1.154 1.00 0.00 C ATOM 378 CG TYR A 23 2.286 5.233 -0.423 1.00 0.00 C ATOM 379 CD1 TYR A 23 2.518 6.571 -0.704 1.00 0.00 C ATOM 380 CD2 TYR A 23 1.353 4.931 0.551 1.00 0.00 C ATOM 381 CE1 TYR A 23 1.845 7.570 -0.039 1.00 0.00 C ATOM 382 CE2 TYR A 23 0.674 5.928 1.221 1.00 0.00 C ATOM 383 CZ TYR A 23 0.924 7.244 0.921 1.00 0.00 C ATOM 384 OH TYR A 23 0.247 8.234 1.581 1.00 0.00 O ATOM 0 H TYR A 23 5.357 5.411 -1.205 1.00 0.00 H new ATOM 0 HA TYR A 23 4.083 3.377 0.530 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.260 4.462 -2.170 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.408 3.252 -1.233 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.242 6.834 -1.461 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.152 3.898 0.792 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.042 8.606 -0.273 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.052 5.674 1.979 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.370 7.833 2.229 1.00 0.00 H new ATOM 394 N GLU A 24 5.435 1.631 -0.466 1.00 0.00 N ATOM 395 CA GLU A 24 6.233 0.543 -0.972 1.00 0.00 C ATOM 396 C GLU A 24 5.440 -0.742 -0.910 1.00 0.00 C ATOM 397 O GLU A 24 5.146 -1.243 0.162 1.00 0.00 O ATOM 398 CB GLU A 24 7.529 0.425 -0.142 1.00 0.00 C ATOM 399 CG GLU A 24 8.439 -0.745 -0.514 1.00 0.00 C ATOM 400 CD GLU A 24 9.727 -0.748 0.277 1.00 0.00 C ATOM 401 OE1 GLU A 24 10.734 -0.187 -0.216 1.00 0.00 O ATOM 402 OE2 GLU A 24 9.759 -1.287 1.408 1.00 0.00 O ATOM 0 H GLU A 24 5.162 1.521 0.511 1.00 0.00 H new ATOM 0 HA GLU A 24 6.500 0.735 -2.011 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.094 1.351 -0.248 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.260 0.334 0.910 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.909 -1.682 -0.344 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.670 -0.698 -1.578 1.00 0.00 H new ATOM 409 N VAL A 25 5.055 -1.251 -2.035 1.00 0.00 N ATOM 410 CA VAL A 25 4.341 -2.489 -2.045 1.00 0.00 C ATOM 411 C VAL A 25 5.306 -3.651 -2.224 1.00 0.00 C ATOM 412 O VAL A 25 5.915 -3.841 -3.280 1.00 0.00 O ATOM 413 CB VAL A 25 3.151 -2.518 -3.050 1.00 0.00 C ATOM 414 CG1 VAL A 25 3.581 -2.174 -4.469 1.00 0.00 C ATOM 415 CG2 VAL A 25 2.457 -3.864 -3.010 1.00 0.00 C ATOM 0 H VAL A 25 5.220 -0.835 -2.952 1.00 0.00 H new ATOM 0 HA VAL A 25 3.864 -2.597 -1.071 1.00 0.00 H new ATOM 0 HB VAL A 25 2.447 -1.747 -2.738 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.715 -2.208 -5.130 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.011 -1.173 -4.486 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.325 -2.894 -4.808 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.628 -3.867 -3.718 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.166 -4.647 -3.278 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.077 -4.047 -2.005 1.00 0.00 H new ATOM 425 N HIS A 26 5.474 -4.375 -1.169 1.00 0.00 N ATOM 426 CA HIS A 26 6.389 -5.466 -1.116 1.00 0.00 C ATOM 427 C HIS A 26 5.776 -6.713 -1.735 1.00 0.00 C ATOM 428 O HIS A 26 4.870 -7.339 -1.164 1.00 0.00 O ATOM 429 CB HIS A 26 6.818 -5.698 0.350 1.00 0.00 C ATOM 430 CG HIS A 26 7.771 -6.837 0.595 1.00 0.00 C ATOM 431 ND1 HIS A 26 9.114 -6.668 0.821 1.00 0.00 N ATOM 432 CD2 HIS A 26 7.537 -8.169 0.717 1.00 0.00 C ATOM 433 CE1 HIS A 26 9.650 -7.860 1.071 1.00 0.00 C ATOM 434 NE2 HIS A 26 8.730 -8.815 1.023 1.00 0.00 N ATOM 0 H HIS A 26 4.966 -4.221 -0.298 1.00 0.00 H new ATOM 0 HA HIS A 26 7.278 -5.229 -1.701 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.278 -4.782 0.721 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.921 -5.868 0.946 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.578 -8.650 0.596 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.695 -8.028 1.285 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.869 -9.814 1.178 1.00 0.00 H new ATOM 442 N CYS A 27 6.222 -7.008 -2.907 1.00 0.00 N ATOM 443 CA CYS A 27 5.880 -8.213 -3.597 1.00 0.00 C ATOM 444 C CYS A 27 7.189 -8.955 -3.809 1.00 0.00 C ATOM 445 O CYS A 27 7.840 -8.761 -4.865 1.00 0.00 O ATOM 446 CB CYS A 27 5.216 -7.918 -4.957 1.00 0.00 C ATOM 447 SG CYS A 27 3.699 -6.880 -4.908 1.00 0.00 S ATOM 448 OXT CYS A 27 7.650 -9.636 -2.868 1.00 0.00 O ATOM 0 H CYS A 27 6.854 -6.402 -3.431 1.00 0.00 H new ATOM 0 HA CYS A 27 5.163 -8.797 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.948 -7.425 -5.597 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.967 -8.868 -5.430 1.00 0.00 H new