USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 149 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 4 TYR OH : rot 180:sc= -2.72! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 ASN : amide:sc= -0.437 X(o=-0.44,f=-0.14) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -2.213 7.000 -3.449 1.00 1.00 N ATOM 16 CA PRO A 2 -2.860 6.275 -4.547 1.00 1.00 C ATOM 17 C PRO A 2 -2.558 4.780 -4.511 1.00 1.00 C ATOM 18 O PRO A 2 -3.468 3.953 -4.498 1.00 1.00 O ATOM 19 CB PRO A 2 -2.259 6.913 -5.804 1.00 1.00 C ATOM 20 CG PRO A 2 -1.818 8.267 -5.369 1.00 1.00 C ATOM 21 CD PRO A 2 -1.387 8.120 -3.937 1.00 1.00 C ATOM 0 HA PRO A 2 -3.946 6.348 -4.497 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -1.422 6.327 -6.183 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -2.994 6.975 -6.606 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -0.997 8.628 -5.989 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -2.629 8.990 -5.461 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -0.322 7.900 -3.858 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -1.567 9.031 -3.367 1.00 1.00 H new ATOM 29 N CYS A 3 -1.272 4.441 -4.495 1.00 1.00 N ATOM 30 CA CYS A 3 -0.844 3.044 -4.462 1.00 1.00 C ATOM 31 C CYS A 3 -1.570 2.264 -3.370 1.00 1.00 C ATOM 32 O CYS A 3 -2.258 1.278 -3.645 1.00 1.00 O ATOM 33 CB CYS A 3 0.660 2.963 -4.238 1.00 1.00 C ATOM 34 SG CYS A 3 1.338 1.271 -4.300 1.00 1.00 S ATOM 0 H CYS A 3 -0.506 5.115 -4.504 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.095 2.596 -5.424 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.161 3.570 -4.992 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.895 3.401 -3.268 1.00 1.00 H new ATOM 39 N TYR A 4 -1.408 2.711 -2.130 1.00 1.00 N ATOM 40 CA TYR A 4 -2.039 2.055 -0.993 1.00 1.00 C ATOM 41 C TYR A 4 -3.546 1.932 -1.181 1.00 1.00 C ATOM 42 O TYR A 4 -4.062 0.836 -1.383 1.00 1.00 O ATOM 43 CB TYR A 4 -1.736 2.804 0.293 1.00 1.00 C ATOM 44 CG TYR A 4 -2.094 2.017 1.529 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.786 0.665 1.621 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.744 2.617 2.598 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.117 -0.066 2.742 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.076 1.891 3.725 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.760 0.551 3.790 1.00 1.00 C ATOM 50 OH TYR A 4 -3.092 -0.175 4.910 1.00 1.00 O ATOM 0 H TYR A 4 -0.844 3.526 -1.887 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.624 1.049 -0.926 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.675 3.053 0.321 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.284 3.746 0.297 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.279 0.179 0.801 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -2.994 3.667 2.548 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.873 -1.117 2.797 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.580 2.371 4.551 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.540 0.409 5.557 1.00 1.00 H new ATOM 60 N GLU A 5 -4.247 3.061 -1.111 1.00 1.00 N ATOM 61 CA GLU A 5 -5.702 3.077 -1.268 1.00 1.00 C ATOM 62 C GLU A 5 -6.143 2.230 -2.460 1.00 1.00 C ATOM 63 O GLU A 5 -6.999 1.357 -2.325 1.00 1.00 O ATOM 64 CB GLU A 5 -6.202 4.514 -1.435 1.00 1.00 C ATOM 65 CG GLU A 5 -6.667 5.151 -0.136 1.00 1.00 C ATOM 66 CD GLU A 5 -7.917 5.991 -0.314 1.00 1.00 C ATOM 67 OE1 GLU A 5 -8.990 5.409 -0.581 1.00 1.00 O ATOM 68 OE2 GLU A 5 -7.823 7.229 -0.186 1.00 1.00 O ATOM 0 H GLU A 5 -3.832 3.978 -0.947 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.138 2.647 -0.367 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.403 5.121 -1.862 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -7.025 4.523 -2.149 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -6.860 4.370 0.599 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -5.868 5.775 0.265 1.00 1.00 H new ATOM 75 N VAL A 6 -5.547 2.482 -3.624 1.00 1.00 N ATOM 76 CA VAL A 6 -5.881 1.726 -4.824 1.00 1.00 C ATOM 77 C VAL A 6 -5.792 0.229 -4.542 1.00 1.00 C ATOM 78 O VAL A 6 -6.639 -0.551 -4.977 1.00 1.00 O ATOM 79 CB VAL A 6 -4.946 2.098 -5.995 1.00 1.00 C ATOM 80 CG1 VAL A 6 -5.057 1.091 -7.133 1.00 1.00 C ATOM 81 CG2 VAL A 6 -5.255 3.502 -6.492 1.00 1.00 C ATOM 0 H VAL A 6 -4.835 3.200 -3.759 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.902 1.979 -5.110 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.920 2.073 -5.628 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -4.387 1.381 -7.942 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.781 0.101 -6.771 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -6.083 1.070 -7.502 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -4.588 3.751 -7.318 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -6.289 3.547 -6.834 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -5.110 4.215 -5.681 1.00 1.00 H new ATOM 91 N CYS A 7 -4.767 -0.156 -3.791 1.00 1.00 N ATOM 92 CA CYS A 7 -4.566 -1.547 -3.421 1.00 1.00 C ATOM 93 C CYS A 7 -5.633 -1.987 -2.424 1.00 1.00 C ATOM 94 O CYS A 7 -6.188 -3.080 -2.522 1.00 1.00 O ATOM 95 CB CYS A 7 -3.179 -1.718 -2.805 1.00 1.00 C ATOM 96 SG CYS A 7 -2.347 -3.276 -3.244 1.00 1.00 S ATOM 0 H CYS A 7 -4.060 0.482 -3.426 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.644 -2.167 -4.314 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.551 -0.884 -3.118 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.267 -1.661 -1.720 1.00 1.00 H new ATOM 101 N LEU A 8 -5.912 -1.115 -1.464 1.00 1.00 N ATOM 102 CA LEU A 8 -6.900 -1.379 -0.438 1.00 1.00 C ATOM 103 C LEU A 8 -8.272 -1.613 -1.048 1.00 1.00 C ATOM 104 O LEU A 8 -9.079 -2.373 -0.511 1.00 1.00 O ATOM 105 CB LEU A 8 -6.947 -0.191 0.518 1.00 1.00 C ATOM 106 CG LEU A 8 -5.652 0.074 1.279 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.819 1.257 2.223 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.213 -1.169 2.042 1.00 1.00 C ATOM 0 H LEU A 8 -5.457 -0.206 -1.379 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.618 -2.282 0.103 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.207 0.703 -0.049 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.748 -0.355 1.239 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.874 0.321 0.557 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -4.885 1.431 2.757 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.080 2.146 1.649 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.612 1.042 2.939 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.287 -0.959 2.578 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.988 -1.452 2.754 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.048 -1.987 1.341 1.00 1.00 H new ATOM 120 N GLN A 9 -8.530 -0.954 -2.171 1.00 1.00 N ATOM 121 CA GLN A 9 -9.809 -1.086 -2.863 1.00 1.00 C ATOM 122 C GLN A 9 -10.255 -2.546 -2.913 1.00 1.00 C ATOM 123 O GLN A 9 -11.340 -2.887 -2.444 1.00 1.00 O ATOM 124 CB GLN A 9 -9.705 -0.519 -4.281 1.00 1.00 C ATOM 125 CG GLN A 9 -10.750 0.541 -4.588 1.00 1.00 C ATOM 126 CD GLN A 9 -11.331 0.401 -5.981 1.00 1.00 C ATOM 127 OE1 GLN A 9 -10.631 0.574 -6.979 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.619 0.085 -6.056 1.00 1.00 N ATOM 0 H GLN A 9 -7.870 -0.321 -2.624 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.556 -0.519 -2.307 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.712 -0.091 -4.421 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.804 -1.334 -4.998 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.554 0.476 -3.855 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.302 1.529 -4.483 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -13.162 -0.049 -5.203 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.065 -0.023 -6.967 1.00 1.00 H new ATOM 137 N GLN A 10 -9.407 -3.402 -3.478 1.00 1.00 N ATOM 138 CA GLN A 10 -9.714 -4.824 -3.583 1.00 1.00 C ATOM 139 C GLN A 10 -8.442 -5.659 -3.724 1.00 1.00 C ATOM 140 O GLN A 10 -8.377 -6.562 -4.559 1.00 1.00 O ATOM 141 CB GLN A 10 -10.633 -5.084 -4.780 1.00 1.00 C ATOM 142 CG GLN A 10 -11.809 -4.126 -4.872 1.00 1.00 C ATOM 143 CD GLN A 10 -12.789 -4.508 -5.965 1.00 1.00 C ATOM 144 OE1 GLN A 10 -13.916 -4.919 -5.689 1.00 1.00 O ATOM 145 NE2 GLN A 10 -12.362 -4.373 -7.215 1.00 1.00 N ATOM 0 H GLN A 10 -8.504 -3.135 -3.869 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.221 -5.120 -2.665 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -10.048 -5.015 -5.697 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -11.012 -6.104 -4.720 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -12.329 -4.103 -3.915 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -11.438 -3.118 -5.058 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -11.419 -4.028 -7.398 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -12.977 -4.614 -7.993 1.00 1.00 H new ATOM 154 N HIS A 11 -7.429 -5.367 -2.907 1.00 1.00 N ATOM 155 CA HIS A 11 -6.176 -6.116 -2.970 1.00 1.00 C ATOM 156 C HIS A 11 -5.741 -6.593 -1.586 1.00 1.00 C ATOM 157 O HIS A 11 -5.854 -7.776 -1.267 1.00 1.00 O ATOM 158 CB HIS A 11 -5.073 -5.269 -3.610 1.00 1.00 C ATOM 159 CG HIS A 11 -4.253 -6.017 -4.614 1.00 1.00 C ATOM 160 ND1 HIS A 11 -4.675 -6.250 -5.906 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.028 -6.585 -4.512 1.00 1.00 C ATOM 162 CE1 HIS A 11 -3.746 -6.930 -6.555 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.736 -7.145 -5.732 1.00 1.00 N ATOM 0 H HIS A 11 -7.451 -4.628 -2.204 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.349 -6.996 -3.590 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.525 -4.404 -4.094 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.417 -4.889 -2.827 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.398 -6.596 -3.635 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -3.803 -7.255 -7.583 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.878 -7.646 -5.964 1.00 1.00 H new ATOM 172 N GLY A 12 -5.242 -5.671 -0.768 1.00 1.00 N ATOM 173 CA GLY A 12 -4.799 -6.032 0.566 1.00 1.00 C ATOM 174 C GLY A 12 -4.313 -4.838 1.364 1.00 1.00 C ATOM 175 O GLY A 12 -4.303 -3.713 0.866 1.00 1.00 O ATOM 0 H GLY A 12 -5.137 -4.684 -1.004 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -5.620 -6.511 1.100 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.996 -6.765 0.492 1.00 1.00 H new ATOM 179 N ASN A 13 -3.913 -5.085 2.608 1.00 1.00 N ATOM 180 CA ASN A 13 -3.429 -4.026 3.481 1.00 1.00 C ATOM 181 C ASN A 13 -1.984 -3.662 3.160 1.00 1.00 C ATOM 182 O ASN A 13 -1.461 -4.002 2.098 1.00 1.00 O ATOM 183 CB ASN A 13 -3.531 -4.451 4.949 1.00 1.00 C ATOM 184 CG ASN A 13 -4.702 -5.379 5.218 1.00 1.00 C ATOM 185 OD1 ASN A 13 -5.836 -4.932 5.390 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.430 -6.678 5.257 1.00 1.00 N ATOM 0 H ASN A 13 -3.915 -6.012 3.033 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.056 -3.151 3.312 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.606 -4.947 5.243 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.628 -3.562 5.573 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.176 -7.350 5.435 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.475 -7.004 5.109 1.00 1.00 H new ATOM 193 N VAL A 14 -1.350 -2.968 4.097 1.00 1.00 N ATOM 194 CA VAL A 14 0.033 -2.543 3.954 1.00 1.00 C ATOM 195 C VAL A 14 0.950 -3.725 3.620 1.00 1.00 C ATOM 196 O VAL A 14 1.256 -3.968 2.456 1.00 1.00 O ATOM 197 CB VAL A 14 0.506 -1.856 5.253 1.00 1.00 C ATOM 198 CG1 VAL A 14 2.004 -1.581 5.228 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.268 -0.567 5.482 1.00 1.00 C ATOM 0 H VAL A 14 -1.782 -2.685 4.977 1.00 1.00 H new ATOM 0 HA VAL A 14 0.086 -1.835 3.127 1.00 1.00 H new ATOM 0 HB VAL A 14 0.309 -2.538 6.080 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.301 -1.097 6.158 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.545 -2.521 5.120 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.240 -0.928 4.388 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.077 -0.094 6.402 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.105 0.109 4.643 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.331 -0.791 5.566 1.00 1.00 H new ATOM 209 N LYS A 15 1.375 -4.448 4.659 1.00 1.00 N ATOM 210 CA LYS A 15 2.260 -5.613 4.537 1.00 1.00 C ATOM 211 C LYS A 15 2.694 -5.922 3.097 1.00 1.00 C ATOM 212 O LYS A 15 3.814 -5.599 2.697 1.00 1.00 O ATOM 213 CB LYS A 15 1.575 -6.832 5.151 1.00 1.00 C ATOM 214 CG LYS A 15 1.052 -6.582 6.557 1.00 1.00 C ATOM 215 CD LYS A 15 -0.460 -6.734 6.630 1.00 1.00 C ATOM 216 CE LYS A 15 -0.902 -8.130 6.222 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.189 -8.990 7.404 1.00 1.00 N ATOM 0 H LYS A 15 1.112 -4.239 5.622 1.00 1.00 H new ATOM 0 HA LYS A 15 3.175 -5.368 5.076 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.747 -7.136 4.511 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.280 -7.663 5.175 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.522 -7.280 7.250 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.333 -5.578 6.877 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -0.799 -6.527 7.645 1.00 1.00 H new ATOM 0 HD3 LYS A 15 -0.932 -5.998 5.980 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.793 -8.061 5.599 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -0.124 -8.594 5.616 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -1.487 -9.933 7.083 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -0.332 -9.077 7.986 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.949 -8.561 7.969 1.00 1.00 H new ATOM 231 N GLU A 16 1.818 -6.571 2.335 1.00 1.00 N ATOM 232 CA GLU A 16 2.125 -6.952 0.957 1.00 1.00 C ATOM 233 C GLU A 16 2.381 -5.746 0.053 1.00 1.00 C ATOM 234 O GLU A 16 3.529 -5.422 -0.256 1.00 1.00 O ATOM 235 CB GLU A 16 0.998 -7.806 0.386 1.00 1.00 C ATOM 236 CG GLU A 16 1.455 -9.201 -0.003 1.00 1.00 C ATOM 237 CD GLU A 16 2.207 -9.905 1.111 1.00 1.00 C ATOM 238 OE1 GLU A 16 1.807 -9.756 2.284 1.00 1.00 O ATOM 239 OE2 GLU A 16 3.196 -10.605 0.808 1.00 1.00 O ATOM 0 H GLU A 16 0.887 -6.845 2.648 1.00 1.00 H new ATOM 0 HA GLU A 16 3.049 -7.530 0.985 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.198 -7.883 1.122 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.579 -7.309 -0.489 1.00 1.00 H new ATOM 0 HG2 GLU A 16 0.587 -9.798 -0.283 1.00 1.00 H new ATOM 0 HG3 GLU A 16 2.095 -9.137 -0.883 1.00 1.00 H new ATOM 246 N CYS A 17 1.307 -5.098 -0.390 1.00 1.00 N ATOM 247 CA CYS A 17 1.416 -3.945 -1.283 1.00 1.00 C ATOM 248 C CYS A 17 2.486 -2.960 -0.819 1.00 1.00 C ATOM 249 O CYS A 17 3.066 -2.239 -1.629 1.00 1.00 O ATOM 250 CB CYS A 17 0.068 -3.235 -1.408 1.00 1.00 C ATOM 251 SG CYS A 17 -0.377 -2.806 -3.122 1.00 1.00 S ATOM 0 H CYS A 17 0.350 -5.351 -0.146 1.00 1.00 H new ATOM 0 HA CYS A 17 1.716 -4.322 -2.261 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.709 -3.874 -0.989 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.090 -2.325 -0.809 1.00 1.00 H new ATOM 256 N GLU A 18 2.749 -2.932 0.481 1.00 1.00 N ATOM 257 CA GLU A 18 3.755 -2.032 1.031 1.00 1.00 C ATOM 258 C GLU A 18 5.128 -2.341 0.447 1.00 1.00 C ATOM 259 O GLU A 18 5.675 -1.553 -0.325 1.00 1.00 O ATOM 260 CB GLU A 18 3.795 -2.143 2.555 1.00 1.00 C ATOM 261 CG GLU A 18 4.660 -1.085 3.221 1.00 1.00 C ATOM 262 CD GLU A 18 5.640 -1.674 4.217 1.00 1.00 C ATOM 263 OE1 GLU A 18 5.265 -1.829 5.398 1.00 1.00 O ATOM 264 OE2 GLU A 18 6.782 -1.983 3.815 1.00 1.00 O ATOM 0 H GLU A 18 2.282 -3.519 1.172 1.00 1.00 H new ATOM 0 HA GLU A 18 3.484 -1.011 0.761 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.779 -2.067 2.943 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.168 -3.130 2.829 1.00 1.00 H new ATOM 0 HG2 GLU A 18 5.210 -0.537 2.456 1.00 1.00 H new ATOM 0 HG3 GLU A 18 4.019 -0.365 3.730 1.00 1.00 H new ATOM 271 N GLU A 19 5.677 -3.494 0.811 1.00 1.00 N ATOM 272 CA GLU A 19 6.982 -3.902 0.308 1.00 1.00 C ATOM 273 C GLU A 19 6.947 -4.061 -1.210 1.00 1.00 C ATOM 274 O GLU A 19 7.980 -3.994 -1.875 1.00 1.00 O ATOM 275 CB GLU A 19 7.426 -5.212 0.964 1.00 1.00 C ATOM 276 CG GLU A 19 6.429 -6.347 0.798 1.00 1.00 C ATOM 277 CD GLU A 19 6.707 -7.193 -0.429 1.00 1.00 C ATOM 278 OE1 GLU A 19 6.275 -6.798 -1.533 1.00 1.00 O ATOM 279 OE2 GLU A 19 7.356 -8.250 -0.286 1.00 1.00 O ATOM 0 H GLU A 19 5.241 -4.159 1.449 1.00 1.00 H new ATOM 0 HA GLU A 19 7.702 -3.123 0.561 1.00 1.00 H new ATOM 0 HB2 GLU A 19 8.383 -5.515 0.538 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.591 -5.038 2.027 1.00 1.00 H new ATOM 0 HG2 GLU A 19 6.454 -6.980 1.685 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.422 -5.934 0.730 1.00 1.00 H new ATOM 286 N ALA A 20 5.749 -4.271 -1.753 1.00 1.00 N ATOM 287 CA ALA A 20 5.580 -4.438 -3.191 1.00 1.00 C ATOM 288 C ALA A 20 5.570 -3.090 -3.908 1.00 1.00 C ATOM 289 O ALA A 20 6.015 -2.984 -5.051 1.00 1.00 O ATOM 290 CB ALA A 20 4.298 -5.202 -3.484 1.00 1.00 C ATOM 0 H ALA A 20 4.883 -4.329 -1.217 1.00 1.00 H new ATOM 0 HA ALA A 20 6.428 -5.011 -3.566 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.183 -5.320 -4.561 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.344 -6.184 -3.014 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.446 -4.650 -3.087 1.00 1.00 H new ATOM 296 N CYS A 21 5.059 -2.063 -3.234 1.00 1.00 N ATOM 297 CA CYS A 21 4.994 -0.725 -3.816 1.00 1.00 C ATOM 298 C CYS A 21 6.335 -0.003 -3.687 1.00 1.00 C ATOM 299 O CYS A 21 6.595 0.969 -4.396 1.00 1.00 O ATOM 300 CB CYS A 21 3.890 0.097 -3.145 1.00 1.00 C ATOM 301 SG CYS A 21 3.342 1.542 -4.112 1.00 1.00 S ATOM 0 H CYS A 21 4.685 -2.131 -2.287 1.00 1.00 H new ATOM 0 HA CYS A 21 4.763 -0.832 -4.876 1.00 1.00 H new ATOM 0 HB2 CYS A 21 3.032 -0.550 -2.961 1.00 1.00 H new ATOM 0 HB3 CYS A 21 4.246 0.438 -2.173 1.00 1.00 H new ATOM 306 N LYS A 22 7.186 -0.486 -2.783 1.00 1.00 N ATOM 307 CA LYS A 22 8.499 0.109 -2.568 1.00 1.00 C ATOM 308 C LYS A 22 8.404 1.624 -2.388 1.00 1.00 C ATOM 309 O LYS A 22 9.098 2.387 -3.060 1.00 1.00 O ATOM 310 CB LYS A 22 9.423 -0.230 -3.738 1.00 1.00 C ATOM 311 CG LYS A 22 10.686 -0.957 -3.312 1.00 1.00 C ATOM 312 CD LYS A 22 11.935 -0.188 -3.713 1.00 1.00 C ATOM 313 CE LYS A 22 13.133 -0.594 -2.870 1.00 1.00 C ATOM 314 NZ LYS A 22 13.351 0.338 -1.729 1.00 1.00 N ATOM 0 H LYS A 22 6.987 -1.290 -2.188 1.00 1.00 H new ATOM 0 HA LYS A 22 8.913 -0.308 -1.650 1.00 1.00 H new ATOM 0 HB2 LYS A 22 8.880 -0.847 -4.454 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.698 0.690 -4.254 1.00 1.00 H new ATOM 0 HG2 LYS A 22 10.677 -1.101 -2.232 1.00 1.00 H new ATOM 0 HG3 LYS A 22 10.707 -1.948 -3.765 1.00 1.00 H new ATOM 0 HD2 LYS A 22 12.152 -0.368 -4.766 1.00 1.00 H new ATOM 0 HD3 LYS A 22 11.756 0.882 -3.602 1.00 1.00 H new ATOM 0 HE2 LYS A 22 12.984 -1.605 -2.490 1.00 1.00 H new ATOM 0 HE3 LYS A 22 14.026 -0.617 -3.495 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 14.177 0.026 -1.179 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 13.519 1.298 -2.092 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 12.509 0.341 -1.118 1.00 1.00 H new