USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 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= -1.85! USER MOD Single : A 9 GLN : amide:sc= -0.169 K(o=-0.17,f=-1) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.59 X(o=-0.59,f=-0.59) USER MOD Single : A 13 ASN : amide:sc= -0.587 X(o=-0.59,f=-0.14) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.227) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -2.152 7.906 -3.308 1.00 1.00 N ATOM 16 CA PRO A 2 -2.075 7.023 -2.149 1.00 1.00 C ATOM 17 C PRO A 2 -1.994 5.557 -2.548 1.00 1.00 C ATOM 18 O PRO A 2 -3.011 4.905 -2.789 1.00 1.00 O ATOM 19 CB PRO A 2 -3.379 7.292 -1.388 1.00 1.00 C ATOM 20 CG PRO A 2 -4.103 8.352 -2.161 1.00 1.00 C ATOM 21 CD PRO A 2 -3.526 8.340 -3.547 1.00 1.00 C ATOM 0 HA PRO A 2 -1.179 7.216 -1.558 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -3.980 6.386 -1.313 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.174 7.624 -0.370 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -5.174 8.151 -2.185 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -3.973 9.329 -1.695 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -4.061 7.654 -4.204 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -3.566 9.325 -4.013 1.00 1.00 H new ATOM 29 N CYS A 3 -0.776 5.051 -2.611 1.00 1.00 N ATOM 30 CA CYS A 3 -0.534 3.660 -2.977 1.00 1.00 C ATOM 31 C CYS A 3 -1.310 2.712 -2.074 1.00 1.00 C ATOM 32 O CYS A 3 -2.015 1.821 -2.547 1.00 1.00 O ATOM 33 CB CYS A 3 0.949 3.344 -2.896 1.00 1.00 C ATOM 34 SG CYS A 3 1.417 1.760 -3.665 1.00 1.00 S ATOM 0 H CYS A 3 0.070 5.585 -2.412 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.878 3.520 -4.002 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.507 4.147 -3.377 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.249 3.329 -1.848 1.00 1.00 H new ATOM 39 N TYR A 4 -1.172 2.911 -0.768 1.00 1.00 N ATOM 40 CA TYR A 4 -1.856 2.076 0.211 1.00 1.00 C ATOM 41 C TYR A 4 -3.346 1.971 -0.091 1.00 1.00 C ATOM 42 O TYR A 4 -3.845 0.899 -0.428 1.00 1.00 O ATOM 43 CB TYR A 4 -1.648 2.622 1.612 1.00 1.00 C ATOM 44 CG TYR A 4 -2.019 1.636 2.692 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.624 0.307 2.605 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.769 2.029 3.792 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.965 -0.603 3.584 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.113 1.124 4.777 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.709 -0.190 4.667 1.00 1.00 C ATOM 50 OH TYR A 4 -3.052 -1.094 5.645 1.00 1.00 O ATOM 0 H TYR A 4 -0.591 3.645 -0.363 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.426 1.076 0.150 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.603 2.908 1.733 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.243 3.527 1.735 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.040 -0.019 1.757 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.088 3.057 3.879 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.651 -1.633 3.502 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.695 1.444 5.629 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.576 -0.642 6.339 1.00 1.00 H new ATOM 60 N GLU A 5 -4.054 3.091 0.028 1.00 1.00 N ATOM 61 CA GLU A 5 -5.490 3.122 -0.236 1.00 1.00 C ATOM 62 C GLU A 5 -5.813 2.477 -1.582 1.00 1.00 C ATOM 63 O GLU A 5 -6.794 1.744 -1.708 1.00 1.00 O ATOM 64 CB GLU A 5 -6.008 4.562 -0.203 1.00 1.00 C ATOM 65 CG GLU A 5 -6.777 4.903 1.063 1.00 1.00 C ATOM 66 CD GLU A 5 -7.612 6.160 0.917 1.00 1.00 C ATOM 67 OE1 GLU A 5 -8.624 6.119 0.186 1.00 1.00 O ATOM 68 OE2 GLU A 5 -7.254 7.186 1.533 1.00 1.00 O ATOM 0 H GLU A 5 -3.657 3.989 0.305 1.00 1.00 H new ATOM 0 HA GLU A 5 -5.989 2.550 0.546 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.164 5.245 -0.301 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.653 4.727 -1.066 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -7.427 4.068 1.325 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.075 5.031 1.887 1.00 1.00 H new ATOM 75 N VAL A 6 -4.976 2.743 -2.583 1.00 1.00 N ATOM 76 CA VAL A 6 -5.174 2.173 -3.909 1.00 1.00 C ATOM 77 C VAL A 6 -5.211 0.649 -3.825 1.00 1.00 C ATOM 78 O VAL A 6 -6.063 0.001 -4.432 1.00 1.00 O ATOM 79 CB VAL A 6 -4.058 2.616 -4.876 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.117 1.834 -6.182 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.149 4.111 -5.141 1.00 1.00 C ATOM 0 H VAL A 6 -4.158 3.347 -2.499 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.126 2.537 -4.294 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.099 2.403 -4.404 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.318 2.169 -6.843 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.995 0.771 -5.975 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.080 2.002 -6.663 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.354 4.408 -5.825 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.117 4.343 -5.586 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.041 4.654 -4.202 1.00 1.00 H new ATOM 91 N CYS A 7 -4.286 0.091 -3.052 1.00 1.00 N ATOM 92 CA CYS A 7 -4.213 -1.352 -2.862 1.00 1.00 C ATOM 93 C CYS A 7 -5.397 -1.830 -2.030 1.00 1.00 C ATOM 94 O CYS A 7 -6.063 -2.806 -2.372 1.00 1.00 O ATOM 95 CB CYS A 7 -2.903 -1.723 -2.166 1.00 1.00 C ATOM 96 SG CYS A 7 -2.214 -3.330 -2.675 1.00 1.00 S ATOM 0 H CYS A 7 -3.575 0.618 -2.546 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.246 -1.838 -3.837 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.166 -0.945 -2.366 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.068 -1.736 -1.089 1.00 1.00 H new ATOM 101 N LEU A 8 -5.651 -1.120 -0.936 1.00 1.00 N ATOM 102 CA LEU A 8 -6.746 -1.438 -0.041 1.00 1.00 C ATOM 103 C LEU A 8 -8.072 -1.469 -0.789 1.00 1.00 C ATOM 104 O LEU A 8 -8.977 -2.230 -0.445 1.00 1.00 O ATOM 105 CB LEU A 8 -6.797 -0.393 1.068 1.00 1.00 C ATOM 106 CG LEU A 8 -5.559 -0.339 1.959 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.737 0.695 3.061 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.266 -1.711 2.550 1.00 1.00 C ATOM 0 H LEU A 8 -5.102 -0.310 -0.649 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.580 -2.427 0.385 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.944 0.588 0.616 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.668 -0.590 1.693 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.707 -0.041 1.347 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -4.844 0.719 3.686 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -5.895 1.677 2.616 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.600 0.431 3.672 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.380 -1.653 3.182 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.117 -2.039 3.147 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.091 -2.424 1.745 1.00 1.00 H new ATOM 120 N GLN A 9 -8.178 -0.631 -1.814 1.00 1.00 N ATOM 121 CA GLN A 9 -9.393 -0.549 -2.621 1.00 1.00 C ATOM 122 C GLN A 9 -9.899 -1.938 -3.004 1.00 1.00 C ATOM 123 O GLN A 9 -11.072 -2.256 -2.809 1.00 1.00 O ATOM 124 CB GLN A 9 -9.136 0.282 -3.881 1.00 1.00 C ATOM 125 CG GLN A 9 -10.081 1.463 -4.033 1.00 1.00 C ATOM 126 CD GLN A 9 -10.691 1.550 -5.418 1.00 1.00 C ATOM 127 OE1 GLN A 9 -10.124 1.054 -6.391 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.855 2.184 -5.513 1.00 1.00 N ATOM 0 H GLN A 9 -7.435 0.004 -2.108 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.162 -0.062 -2.021 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.110 0.649 -3.862 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.228 -0.362 -4.756 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.878 1.383 -3.294 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.541 2.385 -3.820 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.289 2.580 -4.680 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.314 2.274 -6.419 1.00 1.00 H new ATOM 137 N GLN A 10 -9.008 -2.761 -3.551 1.00 1.00 N ATOM 138 CA GLN A 10 -9.371 -4.113 -3.960 1.00 1.00 C ATOM 139 C GLN A 10 -8.156 -5.037 -3.949 1.00 1.00 C ATOM 140 O GLN A 10 -7.885 -5.734 -4.928 1.00 1.00 O ATOM 141 CB GLN A 10 -9.999 -4.093 -5.355 1.00 1.00 C ATOM 142 CG GLN A 10 -11.094 -3.051 -5.515 1.00 1.00 C ATOM 143 CD GLN A 10 -11.850 -3.196 -6.822 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.252 -3.244 -7.896 1.00 1.00 O ATOM 145 NE2 GLN A 10 -13.173 -3.265 -6.735 1.00 1.00 N ATOM 0 H GLN A 10 -8.033 -2.515 -3.720 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.098 -4.497 -3.245 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -9.219 -3.904 -6.093 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.412 -5.078 -5.573 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.794 -3.134 -4.683 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.654 -2.055 -5.463 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -13.627 -3.221 -5.823 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -13.735 -3.362 -7.580 1.00 1.00 H new ATOM 154 N HIS A 11 -7.427 -5.044 -2.837 1.00 1.00 N ATOM 155 CA HIS A 11 -6.244 -5.890 -2.708 1.00 1.00 C ATOM 156 C HIS A 11 -6.022 -6.302 -1.255 1.00 1.00 C ATOM 157 O HIS A 11 -6.855 -6.036 -0.389 1.00 1.00 O ATOM 158 CB HIS A 11 -5.008 -5.162 -3.241 1.00 1.00 C ATOM 159 CG HIS A 11 -4.127 -6.022 -4.092 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.183 -5.508 -4.957 1.00 1.00 N ATOM 161 CD2 HIS A 11 -4.049 -7.369 -4.210 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.564 -6.502 -5.570 1.00 1.00 C ATOM 163 NE2 HIS A 11 -3.070 -7.640 -5.134 1.00 1.00 N ATOM 0 H HIS A 11 -7.633 -4.476 -2.015 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.408 -6.791 -3.299 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.328 -4.297 -3.822 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.428 -4.783 -2.399 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -4.645 -8.095 -3.677 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.778 -6.400 -6.303 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -2.781 -8.571 -5.435 1.00 1.00 H new ATOM 172 N GLY A 12 -4.893 -6.954 -0.997 1.00 1.00 N ATOM 173 CA GLY A 12 -4.581 -7.394 0.350 1.00 1.00 C ATOM 174 C GLY A 12 -4.199 -6.246 1.264 1.00 1.00 C ATOM 175 O GLY A 12 -4.165 -5.091 0.839 1.00 1.00 O ATOM 0 H GLY A 12 -4.188 -7.186 -1.697 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -5.443 -7.914 0.767 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.762 -8.112 0.313 1.00 1.00 H new ATOM 179 N ASN A 13 -3.911 -6.563 2.522 1.00 1.00 N ATOM 180 CA ASN A 13 -3.532 -5.552 3.499 1.00 1.00 C ATOM 181 C ASN A 13 -2.092 -5.101 3.285 1.00 1.00 C ATOM 182 O ASN A 13 -1.499 -5.346 2.235 1.00 1.00 O ATOM 183 CB ASN A 13 -3.692 -6.091 4.925 1.00 1.00 C ATOM 184 CG ASN A 13 -4.809 -7.110 5.055 1.00 1.00 C ATOM 185 OD1 ASN A 13 -5.967 -6.755 5.276 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.465 -8.385 4.917 1.00 1.00 N ATOM 0 H ASN A 13 -3.933 -7.515 2.888 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.194 -4.697 3.363 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.754 -6.547 5.242 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.887 -5.259 5.602 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.173 -9.115 4.993 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.493 -8.634 4.734 1.00 1.00 H new ATOM 193 N VAL A 14 -1.536 -4.448 4.300 1.00 1.00 N ATOM 194 CA VAL A 14 -0.165 -3.961 4.253 1.00 1.00 C ATOM 195 C VAL A 14 0.790 -5.037 3.723 1.00 1.00 C ATOM 196 O VAL A 14 1.079 -5.077 2.528 1.00 1.00 O ATOM 197 CB VAL A 14 0.284 -3.500 5.655 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.767 -3.156 5.676 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.547 -2.313 6.115 1.00 1.00 C ATOM 0 H VAL A 14 -2.021 -4.243 5.173 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.133 -3.113 3.569 1.00 1.00 H new ATOM 0 HB VAL A 14 0.125 -4.327 6.347 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.052 -2.835 6.678 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.348 -4.035 5.398 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.964 -2.352 4.967 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -0.217 -2.000 7.106 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.422 -1.488 5.414 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.598 -2.599 6.156 1.00 1.00 H new ATOM 209 N LYS A 15 1.267 -5.901 4.626 1.00 1.00 N ATOM 210 CA LYS A 15 2.193 -6.993 4.292 1.00 1.00 C ATOM 211 C LYS A 15 2.663 -6.964 2.834 1.00 1.00 C ATOM 212 O LYS A 15 3.761 -6.492 2.537 1.00 1.00 O ATOM 213 CB LYS A 15 1.544 -8.340 4.602 1.00 1.00 C ATOM 214 CG LYS A 15 1.191 -8.521 6.070 1.00 1.00 C ATOM 215 CD LYS A 15 0.274 -9.717 6.281 1.00 1.00 C ATOM 216 CE LYS A 15 -1.157 -9.282 6.554 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.484 -9.326 8.006 1.00 1.00 N ATOM 0 H LYS A 15 1.021 -5.863 5.615 1.00 1.00 H new ATOM 0 HA LYS A 15 3.080 -6.850 4.910 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.639 -8.444 4.004 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.221 -9.139 4.298 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.104 -8.654 6.651 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.705 -7.619 6.442 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.299 -10.356 5.398 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.639 -10.314 7.117 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.306 -8.270 6.179 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.843 -9.929 6.008 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -2.468 -9.022 8.150 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -1.366 -10.297 8.359 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -0.846 -8.689 8.525 1.00 1.00 H new ATOM 231 N GLU A 16 1.833 -7.482 1.933 1.00 1.00 N ATOM 232 CA GLU A 16 2.172 -7.527 0.513 1.00 1.00 C ATOM 233 C GLU A 16 2.163 -6.134 -0.113 1.00 1.00 C ATOM 234 O GLU A 16 3.177 -5.673 -0.636 1.00 1.00 O ATOM 235 CB GLU A 16 1.197 -8.442 -0.232 1.00 1.00 C ATOM 236 CG GLU A 16 1.883 -9.527 -1.046 1.00 1.00 C ATOM 237 CD GLU A 16 1.153 -10.854 -0.980 1.00 1.00 C ATOM 238 OE1 GLU A 16 0.226 -11.063 -1.791 1.00 1.00 O ATOM 239 OE2 GLU A 16 1.508 -11.685 -0.118 1.00 1.00 O ATOM 0 H GLU A 16 0.920 -7.877 2.161 1.00 1.00 H new ATOM 0 HA GLU A 16 3.183 -7.926 0.426 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.527 -8.909 0.489 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.579 -7.837 -0.896 1.00 1.00 H new ATOM 0 HG2 GLU A 16 1.954 -9.207 -2.085 1.00 1.00 H new ATOM 0 HG3 GLU A 16 2.902 -9.659 -0.683 1.00 1.00 H new ATOM 246 N CYS A 17 1.008 -5.475 -0.071 1.00 1.00 N ATOM 247 CA CYS A 17 0.858 -4.140 -0.647 1.00 1.00 C ATOM 248 C CYS A 17 2.021 -3.224 -0.265 1.00 1.00 C ATOM 249 O CYS A 17 2.430 -2.368 -1.050 1.00 1.00 O ATOM 250 CB CYS A 17 -0.465 -3.517 -0.200 1.00 1.00 C ATOM 251 SG CYS A 17 -1.939 -4.313 -0.919 1.00 1.00 S ATOM 0 H CYS A 17 0.159 -5.845 0.357 1.00 1.00 H new ATOM 0 HA CYS A 17 0.860 -4.248 -1.732 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.530 -3.569 0.887 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.467 -2.461 -0.470 1.00 1.00 H new ATOM 256 N GLU A 18 2.548 -3.407 0.940 1.00 1.00 N ATOM 257 CA GLU A 18 3.662 -2.593 1.416 1.00 1.00 C ATOM 258 C GLU A 18 4.945 -2.928 0.662 1.00 1.00 C ATOM 259 O GLU A 18 5.446 -2.119 -0.119 1.00 1.00 O ATOM 260 CB GLU A 18 3.869 -2.798 2.918 1.00 1.00 C ATOM 261 CG GLU A 18 4.266 -1.529 3.656 1.00 1.00 C ATOM 262 CD GLU A 18 5.724 -1.527 4.071 1.00 1.00 C ATOM 263 OE1 GLU A 18 6.577 -1.150 3.240 1.00 1.00 O ATOM 264 OE2 GLU A 18 6.013 -1.903 5.226 1.00 1.00 O ATOM 0 H GLU A 18 2.224 -4.110 1.604 1.00 1.00 H new ATOM 0 HA GLU A 18 3.417 -1.547 1.231 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.949 -3.189 3.353 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.640 -3.553 3.070 1.00 1.00 H new ATOM 0 HG2 GLU A 18 4.073 -0.667 3.018 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.640 -1.417 4.541 1.00 1.00 H new ATOM 271 N GLU A 19 5.472 -4.124 0.901 1.00 1.00 N ATOM 272 CA GLU A 19 6.697 -4.566 0.243 1.00 1.00 C ATOM 273 C GLU A 19 6.550 -4.524 -1.276 1.00 1.00 C ATOM 274 O GLU A 19 7.541 -4.447 -2.002 1.00 1.00 O ATOM 275 CB GLU A 19 7.060 -5.982 0.693 1.00 1.00 C ATOM 276 CG GLU A 19 7.840 -6.025 1.997 1.00 1.00 C ATOM 277 CD GLU A 19 8.100 -7.441 2.474 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.261 -8.336 1.618 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.144 -7.654 3.704 1.00 1.00 O ATOM 0 H GLU A 19 5.070 -4.805 1.545 1.00 1.00 H new ATOM 0 HA GLU A 19 7.497 -3.884 0.529 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.145 -6.564 0.807 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.648 -6.463 -0.089 1.00 1.00 H new ATOM 0 HG2 GLU A 19 8.791 -5.510 1.864 1.00 1.00 H new ATOM 0 HG3 GLU A 19 7.288 -5.482 2.764 1.00 1.00 H new ATOM 286 N ALA A 20 5.309 -4.575 -1.750 1.00 1.00 N ATOM 287 CA ALA A 20 5.036 -4.544 -3.181 1.00 1.00 C ATOM 288 C ALA A 20 5.152 -3.127 -3.733 1.00 1.00 C ATOM 289 O ALA A 20 5.561 -2.928 -4.877 1.00 1.00 O ATOM 290 CB ALA A 20 3.654 -5.111 -3.465 1.00 1.00 C ATOM 0 H ALA A 20 4.477 -4.638 -1.163 1.00 1.00 H new ATOM 0 HA ALA A 20 5.782 -5.162 -3.682 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.462 -5.082 -4.538 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.605 -6.142 -3.115 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.903 -4.516 -2.946 1.00 1.00 H new ATOM 296 N CYS A 21 4.787 -2.144 -2.916 1.00 1.00 N ATOM 297 CA CYS A 21 4.850 -0.746 -3.328 1.00 1.00 C ATOM 298 C CYS A 21 6.200 -0.131 -2.971 1.00 1.00 C ATOM 299 O CYS A 21 6.716 0.718 -3.697 1.00 1.00 O ATOM 300 CB CYS A 21 3.722 0.053 -2.673 1.00 1.00 C ATOM 301 SG CYS A 21 3.431 1.684 -3.432 1.00 1.00 S ATOM 0 H CYS A 21 4.445 -2.289 -1.966 1.00 1.00 H new ATOM 0 HA CYS A 21 4.731 -0.708 -4.411 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.802 -0.529 -2.723 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.954 0.191 -1.617 1.00 1.00 H new ATOM 306 N LYS A 22 6.766 -0.567 -1.846 1.00 1.00 N ATOM 307 CA LYS A 22 8.059 -0.066 -1.383 1.00 1.00 C ATOM 308 C LYS A 22 8.145 1.455 -1.499 1.00 1.00 C ATOM 309 O LYS A 22 9.155 1.998 -1.946 1.00 1.00 O ATOM 310 CB LYS A 22 9.196 -0.718 -2.172 1.00 1.00 C ATOM 311 CG LYS A 22 9.196 -0.356 -3.645 1.00 1.00 C ATOM 312 CD LYS A 22 10.544 -0.636 -4.290 1.00 1.00 C ATOM 313 CE LYS A 22 10.537 -1.957 -5.041 1.00 1.00 C ATOM 314 NZ LYS A 22 10.378 -3.118 -4.123 1.00 1.00 N ATOM 0 H LYS A 22 6.347 -1.269 -1.236 1.00 1.00 H new ATOM 0 HA LYS A 22 8.157 -0.329 -0.330 1.00 1.00 H new ATOM 0 HB2 LYS A 22 10.149 -0.421 -1.733 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.122 -1.801 -2.072 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.421 -0.924 -4.160 1.00 1.00 H new ATOM 0 HG3 LYS A 22 8.949 0.699 -3.761 1.00 1.00 H new ATOM 0 HD2 LYS A 22 10.795 0.173 -4.976 1.00 1.00 H new ATOM 0 HD3 LYS A 22 11.319 -0.656 -3.523 1.00 1.00 H new ATOM 0 HE2 LYS A 22 9.726 -1.956 -5.769 1.00 1.00 H new ATOM 0 HE3 LYS A 22 11.467 -2.061 -5.600 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 10.580 -3.998 -4.638 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 11.040 -3.024 -3.326 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 9.403 -3.144 -3.762 1.00 1.00 H new