USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -0.0342 (180deg=-0.239) USER MOD Single : A 9 LYS NZ :NH3+ 168:sc=-0.00192 (180deg=-0.192) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 23 TYR OH : rot -91:sc= 0.629 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -2.723 6.751 -0.029 1.00 0.00 N ATOM 30 CA LYS A 3 -2.774 5.720 -1.095 1.00 0.00 C ATOM 31 C LYS A 3 -2.430 4.332 -0.597 1.00 0.00 C ATOM 32 O LYS A 3 -2.413 3.375 -1.374 1.00 0.00 O ATOM 33 CB LYS A 3 -1.842 6.064 -2.250 1.00 0.00 C ATOM 34 CG LYS A 3 -2.202 7.327 -2.990 1.00 0.00 C ATOM 35 CD LYS A 3 -1.282 7.565 -4.179 1.00 0.00 C ATOM 36 CE LYS A 3 0.153 7.775 -3.734 1.00 0.00 C ATOM 37 NZ LYS A 3 1.054 8.060 -4.857 1.00 0.00 N ATOM 0 HA LYS A 3 -3.809 5.715 -1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.827 6.161 -1.865 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.837 5.233 -2.956 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.234 7.265 -3.335 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.144 8.176 -2.309 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.333 6.713 -4.857 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.623 8.437 -4.736 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.192 8.600 -3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.501 6.885 -3.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.021 8.195 -4.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.040 7.263 -5.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.740 8.924 -5.343 1.00 0.00 H new ATOM 51 N CYS A 4 -2.148 4.230 0.678 1.00 0.00 N ATOM 52 CA CYS A 4 -1.853 2.967 1.324 1.00 0.00 C ATOM 53 C CYS A 4 -3.057 2.042 1.145 1.00 0.00 C ATOM 54 O CYS A 4 -2.925 0.842 0.884 1.00 0.00 O ATOM 55 CB CYS A 4 -1.595 3.215 2.816 1.00 0.00 C ATOM 56 SG CYS A 4 -0.944 1.785 3.718 1.00 0.00 S ATOM 0 H CYS A 4 -2.115 5.031 1.309 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.968 2.507 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.892 4.042 2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.527 3.530 3.285 1.00 0.00 H new ATOM 61 N LYS A 5 -4.225 2.652 1.205 1.00 0.00 N ATOM 62 CA LYS A 5 -5.488 1.982 1.055 1.00 0.00 C ATOM 63 C LYS A 5 -5.659 1.469 -0.386 1.00 0.00 C ATOM 64 O LYS A 5 -5.985 0.288 -0.594 1.00 0.00 O ATOM 65 CB LYS A 5 -6.589 2.961 1.463 1.00 0.00 C ATOM 66 CG LYS A 5 -6.519 3.324 2.952 1.00 0.00 C ATOM 67 CD LYS A 5 -7.016 4.738 3.249 1.00 0.00 C ATOM 68 CE LYS A 5 -8.450 4.977 2.829 1.00 0.00 C ATOM 69 NZ LYS A 5 -8.846 6.380 3.083 1.00 0.00 N ATOM 0 H LYS A 5 -4.316 3.655 1.364 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.542 1.103 1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.506 3.869 0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.562 2.523 1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.113 2.610 3.522 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.489 3.228 3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.923 4.930 4.318 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.373 5.455 2.739 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.566 4.748 1.770 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.111 4.304 3.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.833 6.521 2.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.755 6.588 4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.228 7.018 2.542 1.00 0.00 H new ATOM 83 N GLU A 6 -5.410 2.345 -1.364 1.00 0.00 N ATOM 84 CA GLU A 6 -5.475 1.992 -2.785 1.00 0.00 C ATOM 85 C GLU A 6 -4.499 0.883 -3.115 1.00 0.00 C ATOM 86 O GLU A 6 -4.867 -0.107 -3.722 1.00 0.00 O ATOM 87 CB GLU A 6 -5.184 3.190 -3.734 1.00 0.00 C ATOM 88 CG GLU A 6 -6.165 4.361 -3.681 1.00 0.00 C ATOM 89 CD GLU A 6 -5.928 5.312 -2.535 1.00 0.00 C ATOM 90 OE1 GLU A 6 -5.644 6.506 -2.788 1.00 0.00 O ATOM 91 OE2 GLU A 6 -6.035 4.903 -1.375 1.00 0.00 O ATOM 0 H GLU A 6 -5.158 3.318 -1.193 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.502 1.666 -2.951 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.188 3.570 -3.507 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.157 2.815 -4.757 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.103 4.915 -4.618 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.179 3.968 -3.609 1.00 0.00 H new ATOM 98 N LEU A 7 -3.260 1.036 -2.691 1.00 0.00 N ATOM 99 CA LEU A 7 -2.223 0.065 -3.005 1.00 0.00 C ATOM 100 C LEU A 7 -2.464 -1.285 -2.356 1.00 0.00 C ATOM 101 O LEU A 7 -2.211 -2.317 -2.970 1.00 0.00 O ATOM 102 CB LEU A 7 -0.827 0.598 -2.692 1.00 0.00 C ATOM 103 CG LEU A 7 -0.382 1.822 -3.503 1.00 0.00 C ATOM 104 CD1 LEU A 7 1.012 2.235 -3.109 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.436 1.538 -4.996 1.00 0.00 C ATOM 0 H LEU A 7 -2.943 1.824 -2.127 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.277 -0.096 -4.082 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.785 0.853 -1.633 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.107 -0.204 -2.856 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.071 2.638 -3.283 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.313 3.105 -3.693 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.031 2.486 -2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.702 1.413 -3.300 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.115 2.423 -5.546 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.225 0.704 -5.232 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.457 1.283 -5.281 1.00 0.00 H new ATOM 117 N LYS A 8 -2.989 -1.293 -1.142 1.00 0.00 N ATOM 118 CA LYS A 8 -3.293 -2.554 -0.468 1.00 0.00 C ATOM 119 C LYS A 8 -4.498 -3.257 -1.136 1.00 0.00 C ATOM 120 O LYS A 8 -4.727 -4.462 -0.958 1.00 0.00 O ATOM 121 CB LYS A 8 -3.514 -2.331 1.042 1.00 0.00 C ATOM 122 CG LYS A 8 -3.760 -3.607 1.824 1.00 0.00 C ATOM 123 CD LYS A 8 -3.850 -3.368 3.314 1.00 0.00 C ATOM 124 CE LYS A 8 -4.174 -4.663 4.050 1.00 0.00 C ATOM 125 NZ LYS A 8 -3.176 -5.735 3.795 1.00 0.00 N ATOM 0 H LYS A 8 -3.213 -0.455 -0.605 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.435 -3.218 -0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.641 -1.826 1.456 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.364 -1.663 1.180 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.685 -4.069 1.477 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.955 -4.314 1.621 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.907 -2.963 3.680 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.619 -2.624 3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.222 -4.465 5.121 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.161 -5.012 3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.336 -6.522 4.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.276 -6.077 2.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.217 -5.357 3.933 1.00 0.00 H new ATOM 139 N LYS A 9 -5.254 -2.501 -1.902 1.00 0.00 N ATOM 140 CA LYS A 9 -6.380 -3.033 -2.644 1.00 0.00 C ATOM 141 C LYS A 9 -5.908 -3.452 -4.042 1.00 0.00 C ATOM 142 O LYS A 9 -6.336 -4.472 -4.590 1.00 0.00 O ATOM 143 CB LYS A 9 -7.483 -1.968 -2.738 1.00 0.00 C ATOM 144 CG LYS A 9 -8.745 -2.419 -3.445 1.00 0.00 C ATOM 145 CD LYS A 9 -9.778 -1.306 -3.477 1.00 0.00 C ATOM 146 CE LYS A 9 -11.058 -1.742 -4.175 1.00 0.00 C ATOM 147 NZ LYS A 9 -11.717 -2.876 -3.486 1.00 0.00 N ATOM 0 H LYS A 9 -5.107 -1.500 -2.029 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.786 -3.906 -2.133 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.744 -1.646 -1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.084 -1.097 -3.258 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.506 -2.727 -4.463 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.159 -3.290 -2.937 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.008 -0.994 -2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.362 -0.439 -3.990 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.748 -0.899 -4.224 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.830 -2.027 -5.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.675 -3.006 -3.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.163 -3.743 -3.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.776 -2.676 -2.467 1.00 0.00 H new ATOM 161 N ARG A 10 -5.014 -2.663 -4.591 1.00 0.00 N ATOM 162 CA ARG A 10 -4.442 -2.890 -5.908 1.00 0.00 C ATOM 163 C ARG A 10 -3.568 -4.148 -5.898 1.00 0.00 C ATOM 164 O ARG A 10 -3.449 -4.851 -6.898 1.00 0.00 O ATOM 165 CB ARG A 10 -3.610 -1.665 -6.313 1.00 0.00 C ATOM 166 CG ARG A 10 -3.097 -1.678 -7.733 1.00 0.00 C ATOM 167 CD ARG A 10 -2.402 -0.371 -8.060 1.00 0.00 C ATOM 168 NE ARG A 10 -1.812 -0.388 -9.394 1.00 0.00 N ATOM 169 CZ ARG A 10 -1.199 0.640 -9.979 1.00 0.00 C ATOM 170 NH1 ARG A 10 -1.134 1.816 -9.370 1.00 0.00 N ATOM 171 NH2 ARG A 10 -0.665 0.490 -11.180 1.00 0.00 N ATOM 0 H ARG A 10 -4.654 -1.828 -4.130 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.244 -3.038 -6.631 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.217 -0.771 -6.171 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.759 -1.584 -5.637 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.404 -2.508 -7.868 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.925 -1.839 -8.423 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.118 0.448 -7.990 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.624 -0.179 -7.321 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.874 -1.258 -9.922 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.555 1.937 -8.449 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.663 2.599 -9.823 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.723 -0.411 -11.655 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.195 1.275 -11.631 1.00 0.00 H new ATOM 185 N TYR A 11 -2.957 -4.411 -4.772 1.00 0.00 N ATOM 186 CA TYR A 11 -2.117 -5.569 -4.607 1.00 0.00 C ATOM 187 C TYR A 11 -2.705 -6.465 -3.520 1.00 0.00 C ATOM 188 O TYR A 11 -2.481 -6.239 -2.327 1.00 0.00 O ATOM 189 CB TYR A 11 -0.682 -5.142 -4.278 1.00 0.00 C ATOM 190 CG TYR A 11 -0.063 -4.270 -5.355 1.00 0.00 C ATOM 191 CD1 TYR A 11 -0.241 -2.893 -5.347 1.00 0.00 C ATOM 192 CD2 TYR A 11 0.673 -4.825 -6.386 1.00 0.00 C ATOM 193 CE1 TYR A 11 0.291 -2.098 -6.329 1.00 0.00 C ATOM 194 CE2 TYR A 11 1.217 -4.034 -7.374 1.00 0.00 C ATOM 195 CZ TYR A 11 1.023 -2.671 -7.343 1.00 0.00 C ATOM 196 OH TYR A 11 1.559 -1.883 -8.328 1.00 0.00 O ATOM 0 H TYR A 11 -3.028 -3.825 -3.940 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.080 -6.137 -5.537 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.677 -4.600 -3.332 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.067 -6.031 -4.139 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.811 -2.438 -4.550 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.823 -5.894 -6.417 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.137 -1.029 -6.307 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.794 -4.481 -8.170 1.00 0.00 H new ATOM 0 HH TYR A 11 2.047 -2.444 -8.966 1.00 0.00 H new ATOM 206 N PRO A 12 -3.504 -7.473 -3.932 1.00 0.00 N ATOM 207 CA PRO A 12 -4.248 -8.347 -3.016 1.00 0.00 C ATOM 208 C PRO A 12 -3.379 -9.077 -1.995 1.00 0.00 C ATOM 209 O PRO A 12 -3.578 -8.933 -0.792 1.00 0.00 O ATOM 210 CB PRO A 12 -4.921 -9.363 -3.949 1.00 0.00 C ATOM 211 CG PRO A 12 -4.993 -8.677 -5.260 1.00 0.00 C ATOM 212 CD PRO A 12 -3.758 -7.837 -5.345 1.00 0.00 C ATOM 0 HA PRO A 12 -4.936 -7.759 -2.409 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.342 -10.284 -4.015 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.913 -9.635 -3.589 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.034 -9.397 -6.077 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.890 -8.062 -5.332 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.923 -8.390 -5.776 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.912 -6.955 -5.967 1.00 0.00 H new ATOM 220 N ASN A 13 -2.406 -9.823 -2.455 1.00 0.00 N ATOM 221 CA ASN A 13 -1.624 -10.652 -1.546 1.00 0.00 C ATOM 222 C ASN A 13 -0.195 -10.168 -1.444 1.00 0.00 C ATOM 223 O ASN A 13 0.712 -10.948 -1.135 1.00 0.00 O ATOM 224 CB ASN A 13 -1.640 -12.138 -1.967 1.00 0.00 C ATOM 225 CG ASN A 13 -3.026 -12.768 -2.021 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.963 -12.346 -1.330 1.00 0.00 O ATOM 227 ND2 ASN A 13 -3.165 -13.798 -2.821 1.00 0.00 N ATOM 0 H ASN A 13 -2.132 -9.880 -3.436 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.095 -10.565 -0.567 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.176 -12.229 -2.949 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.024 -12.706 -1.270 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.064 -14.275 -2.887 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.374 -14.122 -3.378 1.00 0.00 H new ATOM 234 N CYS A 14 0.017 -8.903 -1.686 1.00 0.00 N ATOM 235 CA CYS A 14 1.343 -8.330 -1.555 1.00 0.00 C ATOM 236 C CYS A 14 1.454 -7.610 -0.223 1.00 0.00 C ATOM 237 O CYS A 14 0.436 -7.330 0.427 1.00 0.00 O ATOM 238 CB CYS A 14 1.637 -7.348 -2.681 1.00 0.00 C ATOM 239 SG CYS A 14 1.567 -8.044 -4.368 1.00 0.00 S ATOM 0 H CYS A 14 -0.706 -8.244 -1.975 1.00 0.00 H new ATOM 0 HA CYS A 14 2.069 -9.141 -1.608 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.926 -6.524 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.629 -6.926 -2.522 1.00 0.00 H new ATOM 244 N GLU A 15 2.659 -7.315 0.184 1.00 0.00 N ATOM 245 CA GLU A 15 2.890 -6.603 1.420 1.00 0.00 C ATOM 246 C GLU A 15 3.101 -5.136 1.135 1.00 0.00 C ATOM 247 O GLU A 15 4.141 -4.738 0.601 1.00 0.00 O ATOM 248 CB GLU A 15 4.088 -7.159 2.185 1.00 0.00 C ATOM 249 CG GLU A 15 3.891 -8.552 2.745 1.00 0.00 C ATOM 250 CD GLU A 15 5.095 -9.021 3.521 1.00 0.00 C ATOM 251 OE1 GLU A 15 5.237 -8.662 4.721 1.00 0.00 O ATOM 252 OE2 GLU A 15 5.925 -9.746 2.965 1.00 0.00 O ATOM 0 H GLU A 15 3.508 -7.558 -0.327 1.00 0.00 H new ATOM 0 HA GLU A 15 2.008 -6.736 2.046 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.953 -7.168 1.522 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.323 -6.482 3.006 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.015 -8.562 3.393 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.692 -9.247 1.929 1.00 0.00 H new ATOM 259 N VAL A 16 2.115 -4.346 1.439 1.00 0.00 N ATOM 260 CA VAL A 16 2.194 -2.931 1.235 1.00 0.00 C ATOM 261 C VAL A 16 2.628 -2.262 2.523 1.00 0.00 C ATOM 262 O VAL A 16 1.911 -2.297 3.534 1.00 0.00 O ATOM 263 CB VAL A 16 0.837 -2.332 0.768 1.00 0.00 C ATOM 264 CG1 VAL A 16 0.965 -0.841 0.475 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.317 -3.067 -0.454 1.00 0.00 C ATOM 0 H VAL A 16 1.231 -4.665 1.836 1.00 0.00 H new ATOM 0 HA VAL A 16 2.924 -2.747 0.447 1.00 0.00 H new ATOM 0 HB VAL A 16 0.121 -2.458 1.580 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.001 -0.450 0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.283 -0.319 1.377 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.703 -0.687 -0.313 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.633 -2.632 -0.764 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.039 -2.978 -1.266 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.172 -4.120 -0.211 1.00 0.00 H new ATOM 275 N ARG A 17 3.804 -1.719 2.512 1.00 0.00 N ATOM 276 CA ARG A 17 4.314 -0.979 3.630 1.00 0.00 C ATOM 277 C ARG A 17 4.100 0.483 3.361 1.00 0.00 C ATOM 278 O ARG A 17 4.225 0.923 2.219 1.00 0.00 O ATOM 279 CB ARG A 17 5.784 -1.267 3.847 1.00 0.00 C ATOM 280 CG ARG A 17 6.083 -2.683 4.295 1.00 0.00 C ATOM 281 CD ARG A 17 7.576 -2.896 4.430 1.00 0.00 C ATOM 282 NE ARG A 17 8.253 -2.925 3.130 1.00 0.00 N ATOM 283 CZ ARG A 17 9.044 -1.959 2.633 1.00 0.00 C ATOM 284 NH1 ARG A 17 9.183 -0.790 3.273 1.00 0.00 N ATOM 285 NH2 ARG A 17 9.686 -2.161 1.481 1.00 0.00 N ATOM 0 H ARG A 17 4.446 -1.775 1.721 1.00 0.00 H new ATOM 0 HA ARG A 17 3.788 -1.276 4.537 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.321 -1.071 2.919 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.172 -0.573 4.593 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.595 -2.879 5.250 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.673 -3.392 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.001 -2.099 5.041 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.761 -3.833 4.955 1.00 0.00 H new ATOM 0 HE ARG A 17 8.111 -3.753 2.551 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.685 -0.625 4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.786 -0.065 2.885 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.575 -3.044 0.983 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.288 -1.432 1.098 1.00 0.00 H new ATOM 299 N CYS A 18 3.750 1.220 4.370 1.00 0.00 N ATOM 300 CA CYS A 18 3.422 2.604 4.196 1.00 0.00 C ATOM 301 C CYS A 18 4.036 3.450 5.297 1.00 0.00 C ATOM 302 O CYS A 18 4.107 3.022 6.468 1.00 0.00 O ATOM 303 CB CYS A 18 1.898 2.769 4.233 1.00 0.00 C ATOM 304 SG CYS A 18 0.979 1.681 3.079 1.00 0.00 S ATOM 0 H CYS A 18 3.683 0.884 5.331 1.00 0.00 H new ATOM 0 HA CYS A 18 3.819 2.936 3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.550 2.575 5.248 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.653 3.806 4.005 1.00 0.00 H new ATOM 309 N ASP A 19 4.519 4.601 4.917 1.00 0.00 N ATOM 310 CA ASP A 19 4.992 5.609 5.836 1.00 0.00 C ATOM 311 C ASP A 19 4.760 6.983 5.203 1.00 0.00 C ATOM 312 O ASP A 19 5.449 7.377 4.263 1.00 0.00 O ATOM 313 CB ASP A 19 6.474 5.393 6.298 1.00 0.00 C ATOM 314 CG ASP A 19 7.547 5.509 5.221 1.00 0.00 C ATOM 315 OD1 ASP A 19 8.343 6.478 5.259 1.00 0.00 O ATOM 316 OD2 ASP A 19 7.656 4.632 4.363 1.00 0.00 O ATOM 0 H ASP A 19 4.598 4.874 3.937 1.00 0.00 H new ATOM 0 HA ASP A 19 4.421 5.533 6.761 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.696 6.119 7.080 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.550 4.404 6.750 1.00 0.00 H new ATOM 335 N PRO A 21 3.613 9.603 2.753 1.00 0.00 N ATOM 336 CA PRO A 21 3.403 9.510 1.331 1.00 0.00 C ATOM 337 C PRO A 21 4.338 8.486 0.684 1.00 0.00 C ATOM 338 O PRO A 21 4.415 8.386 -0.549 1.00 0.00 O ATOM 339 CB PRO A 21 3.732 10.917 0.850 1.00 0.00 C ATOM 340 CG PRO A 21 4.799 11.392 1.779 1.00 0.00 C ATOM 341 CD PRO A 21 4.591 10.665 3.088 1.00 0.00 C ATOM 0 HA PRO A 21 2.397 9.180 1.074 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.079 10.912 -0.183 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.856 11.564 0.888 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.788 11.181 1.372 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.736 12.471 1.921 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.524 10.245 3.465 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.208 11.333 3.860 1.00 0.00 H new ATOM 349 N ARG A 22 5.062 7.738 1.498 1.00 0.00 N ATOM 350 CA ARG A 22 5.934 6.715 0.959 1.00 0.00 C ATOM 351 C ARG A 22 5.271 5.375 1.116 1.00 0.00 C ATOM 352 O ARG A 22 4.820 5.021 2.212 1.00 0.00 O ATOM 353 CB ARG A 22 7.322 6.690 1.607 1.00 0.00 C ATOM 354 CG ARG A 22 8.105 7.988 1.505 1.00 0.00 C ATOM 355 CD ARG A 22 9.592 7.765 1.787 1.00 0.00 C ATOM 356 NE ARG A 22 9.850 7.067 3.061 1.00 0.00 N ATOM 357 CZ ARG A 22 11.047 6.610 3.460 1.00 0.00 C ATOM 358 NH1 ARG A 22 12.132 6.782 2.704 1.00 0.00 N ATOM 359 NH2 ARG A 22 11.147 5.965 4.614 1.00 0.00 N ATOM 0 H ARG A 22 5.064 7.818 2.515 1.00 0.00 H new ATOM 0 HA ARG A 22 6.094 6.950 -0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.209 6.434 2.660 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.907 5.894 1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.981 8.412 0.509 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.704 8.714 2.212 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.026 7.187 0.971 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.100 8.729 1.801 1.00 0.00 H new ATOM 0 HE ARG A 22 9.058 6.921 3.687 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.059 7.266 1.809 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.035 6.429 3.020 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.318 5.820 5.190 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.053 5.614 4.925 1.00 0.00 H new ATOM 373 N TYR A 23 5.165 4.654 0.031 1.00 0.00 N ATOM 374 CA TYR A 23 4.530 3.362 0.042 1.00 0.00 C ATOM 375 C TYR A 23 5.397 2.388 -0.707 1.00 0.00 C ATOM 376 O TYR A 23 5.845 2.677 -1.822 1.00 0.00 O ATOM 377 CB TYR A 23 3.158 3.427 -0.642 1.00 0.00 C ATOM 378 CG TYR A 23 2.283 4.557 -0.165 1.00 0.00 C ATOM 379 CD1 TYR A 23 1.668 4.512 1.065 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.093 5.682 -0.948 1.00 0.00 C ATOM 381 CE1 TYR A 23 0.895 5.553 1.504 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.318 6.723 -0.515 1.00 0.00 C ATOM 383 CZ TYR A 23 0.725 6.654 0.711 1.00 0.00 C ATOM 384 OH TYR A 23 -0.038 7.686 1.146 1.00 0.00 O ATOM 0 H TYR A 23 5.515 4.944 -0.882 1.00 0.00 H new ATOM 0 HA TYR A 23 4.396 3.045 1.076 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.305 3.525 -1.718 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.637 2.484 -0.476 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.797 3.643 1.693 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.565 5.739 -1.918 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.421 5.505 2.473 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.177 7.593 -1.139 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.964 7.555 0.853 1.00 0.00 H new ATOM 394 N GLU A 24 5.669 1.279 -0.112 1.00 0.00 N ATOM 395 CA GLU A 24 6.446 0.251 -0.744 1.00 0.00 C ATOM 396 C GLU A 24 5.670 -1.037 -0.761 1.00 0.00 C ATOM 397 O GLU A 24 5.427 -1.644 0.288 1.00 0.00 O ATOM 398 CB GLU A 24 7.766 0.031 -0.032 1.00 0.00 C ATOM 399 CG GLU A 24 8.742 1.183 -0.092 1.00 0.00 C ATOM 400 CD GLU A 24 10.012 0.847 0.631 1.00 0.00 C ATOM 401 OE1 GLU A 24 10.198 1.285 1.776 1.00 0.00 O ATOM 402 OE2 GLU A 24 10.829 0.064 0.102 1.00 0.00 O ATOM 0 H GLU A 24 5.360 1.051 0.833 1.00 0.00 H new ATOM 0 HA GLU A 24 6.658 0.575 -1.763 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.560 -0.193 1.015 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.245 -0.850 -0.458 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.964 1.423 -1.132 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.291 2.071 0.351 1.00 0.00 H new ATOM 409 N VAL A 25 5.246 -1.434 -1.920 1.00 0.00 N ATOM 410 CA VAL A 25 4.543 -2.672 -2.063 1.00 0.00 C ATOM 411 C VAL A 25 5.481 -3.772 -2.543 1.00 0.00 C ATOM 412 O VAL A 25 6.114 -3.665 -3.598 1.00 0.00 O ATOM 413 CB VAL A 25 3.268 -2.554 -2.959 1.00 0.00 C ATOM 414 CG1 VAL A 25 3.572 -1.927 -4.309 1.00 0.00 C ATOM 415 CG2 VAL A 25 2.621 -3.913 -3.141 1.00 0.00 C ATOM 0 H VAL A 25 5.376 -0.914 -2.788 1.00 0.00 H new ATOM 0 HA VAL A 25 4.177 -2.946 -1.073 1.00 0.00 H new ATOM 0 HB VAL A 25 2.571 -1.893 -2.444 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.656 -1.866 -4.896 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.976 -0.926 -4.162 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.302 -2.539 -4.838 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.735 -3.813 -3.767 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.328 -4.592 -3.618 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.335 -4.313 -2.168 1.00 0.00 H new ATOM 425 N HIS A 26 5.603 -4.786 -1.741 1.00 0.00 N ATOM 426 CA HIS A 26 6.456 -5.899 -2.032 1.00 0.00 C ATOM 427 C HIS A 26 5.614 -7.107 -2.424 1.00 0.00 C ATOM 428 O HIS A 26 4.756 -7.563 -1.653 1.00 0.00 O ATOM 429 CB HIS A 26 7.339 -6.225 -0.810 1.00 0.00 C ATOM 430 CG HIS A 26 8.299 -7.360 -1.026 1.00 0.00 C ATOM 431 ND1 HIS A 26 8.128 -8.623 -0.507 1.00 0.00 N ATOM 432 CD2 HIS A 26 9.454 -7.400 -1.721 1.00 0.00 C ATOM 433 CE1 HIS A 26 9.156 -9.377 -0.889 1.00 0.00 C ATOM 434 NE2 HIS A 26 9.996 -8.681 -1.637 1.00 0.00 N ATOM 0 H HIS A 26 5.106 -4.865 -0.854 1.00 0.00 H new ATOM 0 HA HIS A 26 7.107 -5.642 -2.867 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.904 -5.334 -0.537 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.694 -6.466 0.035 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.890 -6.570 -2.258 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.287 -10.416 -0.624 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.861 -9.013 -2.064 1.00 0.00 H new ATOM 442 N CYS A 27 5.820 -7.576 -3.616 1.00 0.00 N ATOM 443 CA CYS A 27 5.163 -8.760 -4.103 1.00 0.00 C ATOM 444 C CYS A 27 6.220 -9.834 -4.315 1.00 0.00 C ATOM 445 O CYS A 27 6.270 -10.816 -3.539 1.00 0.00 O ATOM 446 CB CYS A 27 4.411 -8.477 -5.417 1.00 0.00 C ATOM 447 SG CYS A 27 3.137 -7.157 -5.313 1.00 0.00 S ATOM 448 OXT CYS A 27 7.076 -9.657 -5.206 1.00 0.00 O ATOM 0 H CYS A 27 6.455 -7.146 -4.289 1.00 0.00 H new ATOM 0 HA CYS A 27 4.425 -9.095 -3.375 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.137 -8.201 -6.182 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.932 -9.398 -5.750 1.00 0.00 H new