USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 1 ASP N :NH3+ 166:sc= 0 (180deg=-0.199) USER MOD Single : A 4 TYR OH : rot 173:sc= -4.27! USER MOD Single : A 9 GLN : amide:sc= -0.823 K(o=-0.82,f=-1.6!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 11 HIS : no HD1:sc= -1.55 X(o=-1.6,f=-1.5) USER MOD Single : A 13 ASN : amide:sc= -0.775 K(o=-0.77,f=-3!) 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 Single : A 23 HIS : no HE2:sc= -3.09 X(o=-3.1,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.649 -4.257 -5.159 1.00 1.00 N ATOM 2 CA ASP A 1 -7.509 -4.140 -4.213 1.00 1.00 C ATOM 3 C ASP A 1 -7.932 -3.443 -2.922 1.00 1.00 C ATOM 4 O ASP A 1 -7.865 -2.218 -2.819 1.00 1.00 O ATOM 5 CB ASP A 1 -6.389 -3.353 -4.896 1.00 1.00 C ATOM 6 CG ASP A 1 -6.871 -2.029 -5.458 1.00 1.00 C ATOM 7 OD1 ASP A 1 -7.311 -2.004 -6.625 1.00 1.00 O ATOM 8 OD2 ASP A 1 -6.808 -1.018 -4.727 1.00 1.00 O ATOM 0 H1 ASP A 1 -8.293 -4.511 -6.102 1.00 1.00 H new ATOM 0 H2 ASP A 1 -9.303 -4.994 -4.826 1.00 1.00 H new ATOM 0 H3 ASP A 1 -9.151 -3.348 -5.212 1.00 1.00 H new ATOM 0 HA ASP A 1 -7.160 -5.138 -3.947 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.588 -3.170 -4.180 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.966 -3.954 -5.701 1.00 1.00 H new ATOM 15 N PRO A 2 -8.374 -4.217 -1.915 1.00 1.00 N ATOM 16 CA PRO A 2 -8.807 -3.663 -0.628 1.00 1.00 C ATOM 17 C PRO A 2 -7.649 -3.061 0.159 1.00 1.00 C ATOM 18 O PRO A 2 -7.771 -1.977 0.725 1.00 1.00 O ATOM 19 CB PRO A 2 -9.383 -4.876 0.109 1.00 1.00 C ATOM 20 CG PRO A 2 -8.714 -6.052 -0.512 1.00 1.00 C ATOM 21 CD PRO A 2 -8.485 -5.687 -1.952 1.00 1.00 C ATOM 0 HA PRO A 2 -9.521 -2.849 -0.754 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.178 -4.823 1.178 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.466 -4.931 -0.005 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.772 -6.274 -0.011 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.336 -6.943 -0.430 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.579 -6.149 -2.345 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.310 -6.012 -2.586 1.00 1.00 H new ATOM 29 N CYS A 3 -6.525 -3.770 0.183 1.00 1.00 N ATOM 30 CA CYS A 3 -5.333 -3.309 0.894 1.00 1.00 C ATOM 31 C CYS A 3 -5.029 -1.851 0.567 1.00 1.00 C ATOM 32 O CYS A 3 -5.017 -0.984 1.448 1.00 1.00 O ATOM 33 CB CYS A 3 -4.134 -4.179 0.511 1.00 1.00 C ATOM 34 SG CYS A 3 -2.639 -3.894 1.513 1.00 1.00 S ATOM 0 H CYS A 3 -6.413 -4.670 -0.283 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.522 -3.390 1.964 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.420 -5.227 0.599 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.893 -4.001 -0.537 1.00 1.00 H new ATOM 39 N TYR A 4 -4.791 -1.589 -0.712 1.00 1.00 N ATOM 40 CA TYR A 4 -4.490 -0.251 -1.173 1.00 1.00 C ATOM 41 C TYR A 4 -5.594 0.716 -0.779 1.00 1.00 C ATOM 42 O TYR A 4 -5.340 1.735 -0.148 1.00 1.00 O ATOM 43 CB TYR A 4 -4.321 -0.258 -2.683 1.00 1.00 C ATOM 44 CG TYR A 4 -3.477 0.885 -3.196 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.103 0.893 -3.003 1.00 1.00 C ATOM 46 CD2 TYR A 4 -4.053 1.957 -3.865 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.324 1.935 -3.463 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.280 3.005 -4.327 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.915 2.989 -4.124 1.00 1.00 C ATOM 50 OH TYR A 4 -1.145 4.030 -4.585 1.00 1.00 O ATOM 0 H TYR A 4 -4.802 -2.295 -1.448 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.563 0.079 -0.705 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.866 -1.201 -2.986 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.304 -0.213 -3.152 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.635 0.070 -2.484 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -5.121 1.972 -4.027 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.256 1.924 -3.305 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.742 3.833 -4.845 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.699 4.633 -5.124 1.00 1.00 H new ATOM 60 N GLU A 5 -6.822 0.382 -1.153 1.00 1.00 N ATOM 61 CA GLU A 5 -7.972 1.223 -0.831 1.00 1.00 C ATOM 62 C GLU A 5 -7.999 1.555 0.658 1.00 1.00 C ATOM 63 O GLU A 5 -8.328 2.677 1.050 1.00 1.00 O ATOM 64 CB GLU A 5 -9.272 0.526 -1.236 1.00 1.00 C ATOM 65 CG GLU A 5 -9.523 0.532 -2.736 1.00 1.00 C ATOM 66 CD GLU A 5 -10.963 0.849 -3.086 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.355 2.030 -2.975 1.00 1.00 O ATOM 68 OE2 GLU A 5 -11.700 -0.083 -3.472 1.00 1.00 O ATOM 0 H GLU A 5 -7.049 -0.462 -1.678 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.880 2.153 -1.392 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.247 -0.505 -0.884 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -10.108 1.013 -0.734 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.869 1.266 -3.207 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.259 -0.442 -3.148 1.00 1.00 H new ATOM 75 N VAL A 6 -7.636 0.579 1.485 1.00 1.00 N ATOM 76 CA VAL A 6 -7.604 0.778 2.928 1.00 1.00 C ATOM 77 C VAL A 6 -6.584 1.845 3.284 1.00 1.00 C ATOM 78 O VAL A 6 -6.874 2.775 4.038 1.00 1.00 O ATOM 79 CB VAL A 6 -7.269 -0.528 3.679 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.188 -0.285 5.181 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.298 -1.606 3.362 1.00 1.00 C ATOM 0 H VAL A 6 -7.361 -0.355 1.181 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.599 1.099 3.237 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.293 -0.875 3.340 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.951 -1.220 5.689 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.409 0.449 5.389 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.146 0.090 5.541 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.046 -2.520 3.900 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.287 -1.266 3.668 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.298 -1.805 2.290 1.00 1.00 H new ATOM 91 N CYS A 7 -5.392 1.716 2.722 1.00 1.00 N ATOM 92 CA CYS A 7 -4.333 2.687 2.965 1.00 1.00 C ATOM 93 C CYS A 7 -4.761 4.055 2.453 1.00 1.00 C ATOM 94 O CYS A 7 -4.645 5.063 3.147 1.00 1.00 O ATOM 95 CB CYS A 7 -3.048 2.255 2.261 1.00 1.00 C ATOM 96 SG CYS A 7 -1.527 2.653 3.181 1.00 1.00 S ATOM 0 H CYS A 7 -5.133 0.953 2.097 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.147 2.743 4.038 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.085 1.179 2.089 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.004 2.733 1.283 1.00 1.00 H new ATOM 101 N LEU A 8 -5.261 4.065 1.224 1.00 1.00 N ATOM 102 CA LEU A 8 -5.722 5.285 0.575 1.00 1.00 C ATOM 103 C LEU A 8 -6.692 6.058 1.461 1.00 1.00 C ATOM 104 O LEU A 8 -6.584 7.278 1.593 1.00 1.00 O ATOM 105 CB LEU A 8 -6.390 4.941 -0.758 1.00 1.00 C ATOM 106 CG LEU A 8 -5.451 4.895 -1.965 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.237 4.650 -3.244 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.652 6.187 -2.068 1.00 1.00 C ATOM 0 H LEU A 8 -5.358 3.228 0.649 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.855 5.921 0.397 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.879 3.972 -0.661 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.172 5.675 -0.954 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.754 4.069 -1.827 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.552 4.620 -4.092 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.765 3.699 -3.170 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.958 5.455 -3.388 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.989 6.137 -2.932 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.335 7.029 -2.183 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.059 6.321 -1.163 1.00 1.00 H new ATOM 120 N GLN A 9 -7.645 5.353 2.066 1.00 1.00 N ATOM 121 CA GLN A 9 -8.625 5.999 2.927 1.00 1.00 C ATOM 122 C GLN A 9 -7.986 6.476 4.227 1.00 1.00 C ATOM 123 O GLN A 9 -8.287 7.566 4.713 1.00 1.00 O ATOM 124 CB GLN A 9 -9.797 5.057 3.221 1.00 1.00 C ATOM 125 CG GLN A 9 -9.395 3.770 3.923 1.00 1.00 C ATOM 126 CD GLN A 9 -10.583 3.040 4.519 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.703 3.549 4.518 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.342 1.840 5.036 1.00 1.00 N ATOM 0 H GLN A 9 -7.757 4.343 1.976 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.008 6.871 2.397 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.526 5.583 3.838 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.293 4.807 2.283 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.889 3.115 3.214 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -8.679 3.999 4.713 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.397 1.456 5.015 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.102 1.303 5.454 1.00 1.00 H new ATOM 137 N GLN A 10 -7.108 5.655 4.793 1.00 1.00 N ATOM 138 CA GLN A 10 -6.434 6.001 6.040 1.00 1.00 C ATOM 139 C GLN A 10 -5.430 7.119 5.838 1.00 1.00 C ATOM 140 O GLN A 10 -5.123 7.882 6.754 1.00 1.00 O ATOM 141 CB GLN A 10 -5.746 4.776 6.643 1.00 1.00 C ATOM 142 CG GLN A 10 -6.710 3.680 7.065 1.00 1.00 C ATOM 143 CD GLN A 10 -6.009 2.515 7.738 1.00 1.00 C ATOM 144 OE1 GLN A 10 -4.892 2.154 7.370 1.00 1.00 O ATOM 145 NE2 GLN A 10 -6.664 1.923 8.727 1.00 1.00 N ATOM 0 H GLN A 10 -6.846 4.747 4.409 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.196 6.354 6.735 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.044 4.370 5.915 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.162 5.088 7.509 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -7.452 4.096 7.747 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.249 3.318 6.189 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -7.589 2.257 8.998 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -6.243 1.134 9.217 1.00 1.00 H new ATOM 154 N HIS A 11 -4.926 7.188 4.634 1.00 1.00 N ATOM 155 CA HIS A 11 -3.946 8.183 4.252 1.00 1.00 C ATOM 156 C HIS A 11 -3.573 8.044 2.778 1.00 1.00 C ATOM 157 O HIS A 11 -4.146 7.226 2.059 1.00 1.00 O ATOM 158 CB HIS A 11 -2.701 8.038 5.114 1.00 1.00 C ATOM 159 CG HIS A 11 -2.445 6.640 5.583 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.176 6.322 6.898 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.424 5.474 4.903 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.998 5.016 7.003 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.143 4.479 5.806 1.00 1.00 N ATOM 0 H HIS A 11 -5.184 6.551 3.880 1.00 1.00 H new ATOM 0 HA HIS A 11 -4.382 9.170 4.404 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -1.837 8.384 4.547 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -2.795 8.690 5.982 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.596 5.347 3.844 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.772 4.480 7.913 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -2.060 3.486 5.587 1.00 1.00 H new ATOM 172 N GLY A 12 -2.608 8.844 2.338 1.00 1.00 N ATOM 173 CA GLY A 12 -2.173 8.792 0.957 1.00 1.00 C ATOM 174 C GLY A 12 -0.865 8.041 0.793 1.00 1.00 C ATOM 175 O GLY A 12 0.204 8.574 1.086 1.00 1.00 O ATOM 0 H GLY A 12 -2.119 9.528 2.915 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.943 8.312 0.354 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.057 9.807 0.577 1.00 1.00 H new ATOM 179 N ASN A 13 -0.950 6.800 0.324 1.00 1.00 N ATOM 180 CA ASN A 13 0.238 5.976 0.124 1.00 1.00 C ATOM 181 C ASN A 13 0.198 5.274 -1.226 1.00 1.00 C ATOM 182 O ASN A 13 -0.862 5.149 -1.842 1.00 1.00 O ATOM 183 CB ASN A 13 0.357 4.934 1.233 1.00 1.00 C ATOM 184 CG ASN A 13 0.913 5.514 2.519 1.00 1.00 C ATOM 185 OD1 ASN A 13 0.967 6.733 2.692 1.00 1.00 O ATOM 186 ND2 ASN A 13 1.330 4.643 3.429 1.00 1.00 N ATOM 0 H ASN A 13 -1.827 6.343 0.076 1.00 1.00 H new ATOM 0 HA ASN A 13 1.106 6.635 0.151 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -0.625 4.502 1.428 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.001 4.122 0.896 1.00 1.00 H new ATOM 0 HD21 ASN A 13 1.714 4.974 4.314 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.267 3.642 3.244 1.00 1.00 H new ATOM 193 N VAL A 14 1.358 4.811 -1.679 1.00 1.00 N ATOM 194 CA VAL A 14 1.456 4.116 -2.953 1.00 1.00 C ATOM 195 C VAL A 14 2.471 2.975 -2.889 1.00 1.00 C ATOM 196 O VAL A 14 2.128 1.864 -2.493 1.00 1.00 O ATOM 197 CB VAL A 14 1.817 5.090 -4.089 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.981 4.353 -5.413 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.773 6.191 -4.206 1.00 1.00 C ATOM 0 H VAL A 14 2.243 4.906 -1.181 1.00 1.00 H new ATOM 0 HA VAL A 14 0.477 3.687 -3.165 1.00 1.00 H new ATOM 0 HB VAL A 14 2.773 5.552 -3.845 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.236 5.066 -6.197 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.777 3.614 -5.322 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.048 3.851 -5.668 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.048 6.868 -5.015 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.200 5.748 -4.418 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.723 6.746 -3.269 1.00 1.00 H new ATOM 209 N LYS A 15 3.717 3.245 -3.275 1.00 1.00 N ATOM 210 CA LYS A 15 4.756 2.224 -3.254 1.00 1.00 C ATOM 211 C LYS A 15 5.002 1.731 -1.835 1.00 1.00 C ATOM 212 O LYS A 15 5.286 0.554 -1.616 1.00 1.00 O ATOM 213 CB LYS A 15 6.055 2.772 -3.850 1.00 1.00 C ATOM 214 CG LYS A 15 6.034 2.869 -5.366 1.00 1.00 C ATOM 215 CD LYS A 15 5.731 4.285 -5.830 1.00 1.00 C ATOM 216 CE LYS A 15 5.307 4.314 -7.290 1.00 1.00 C ATOM 217 NZ LYS A 15 5.849 5.505 -8.001 1.00 1.00 N ATOM 0 H LYS A 15 4.028 4.159 -3.604 1.00 1.00 H new ATOM 0 HA LYS A 15 4.416 1.383 -3.859 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.248 3.761 -3.433 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.883 2.131 -3.546 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.998 2.553 -5.765 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.284 2.186 -5.765 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.940 4.710 -5.212 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.613 4.910 -5.694 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.651 3.407 -7.786 1.00 1.00 H new ATOM 0 HE3 LYS A 15 4.219 4.318 -7.352 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 5.538 5.488 -8.993 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 5.500 6.371 -7.543 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.888 5.488 -7.964 1.00 1.00 H new ATOM 231 N GLU A 16 4.890 2.638 -0.872 1.00 1.00 N ATOM 232 CA GLU A 16 5.101 2.294 0.529 1.00 1.00 C ATOM 233 C GLU A 16 4.131 1.203 0.975 1.00 1.00 C ATOM 234 O GLU A 16 4.547 0.122 1.392 1.00 1.00 O ATOM 235 CB GLU A 16 4.934 3.534 1.410 1.00 1.00 C ATOM 236 CG GLU A 16 6.241 4.255 1.698 1.00 1.00 C ATOM 237 CD GLU A 16 6.352 4.707 3.142 1.00 1.00 C ATOM 238 OE1 GLU A 16 6.319 3.839 4.039 1.00 1.00 O ATOM 239 OE2 GLU A 16 6.471 5.929 3.374 1.00 1.00 O ATOM 0 H GLU A 16 4.654 3.617 -1.035 1.00 1.00 H new ATOM 0 HA GLU A 16 6.117 1.915 0.635 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.247 4.226 0.923 1.00 1.00 H new ATOM 0 HB3 GLU A 16 4.475 3.240 2.354 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.076 3.594 1.463 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.326 5.122 1.042 1.00 1.00 H new ATOM 246 N CYS A 17 2.837 1.495 0.888 1.00 1.00 N ATOM 247 CA CYS A 17 1.812 0.542 1.288 1.00 1.00 C ATOM 248 C CYS A 17 1.734 -0.631 0.319 1.00 1.00 C ATOM 249 O CYS A 17 1.539 -1.773 0.733 1.00 1.00 O ATOM 250 CB CYS A 17 0.457 1.233 1.377 1.00 1.00 C ATOM 251 SG CYS A 17 -0.392 0.986 2.970 1.00 1.00 S ATOM 0 H CYS A 17 2.475 2.384 0.544 1.00 1.00 H new ATOM 0 HA CYS A 17 2.084 0.153 2.269 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.593 2.302 1.210 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.182 0.864 0.575 1.00 1.00 H new ATOM 256 N GLU A 18 1.889 -0.349 -0.971 1.00 1.00 N ATOM 257 CA GLU A 18 1.835 -1.391 -1.981 1.00 1.00 C ATOM 258 C GLU A 18 2.845 -2.486 -1.670 1.00 1.00 C ATOM 259 O GLU A 18 2.494 -3.658 -1.536 1.00 1.00 O ATOM 260 CB GLU A 18 2.127 -0.796 -3.356 1.00 1.00 C ATOM 261 CG GLU A 18 0.900 -0.228 -4.048 1.00 1.00 C ATOM 262 CD GLU A 18 0.567 -0.954 -5.337 1.00 1.00 C ATOM 263 OE1 GLU A 18 -0.105 -2.006 -5.270 1.00 1.00 O ATOM 264 OE2 GLU A 18 0.980 -0.473 -6.413 1.00 1.00 O ATOM 0 H GLU A 18 2.052 0.589 -1.337 1.00 1.00 H new ATOM 0 HA GLU A 18 0.835 -1.826 -1.980 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.872 -0.007 -3.250 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.567 -1.566 -3.990 1.00 1.00 H new ATOM 0 HG2 GLU A 18 0.047 -0.286 -3.372 1.00 1.00 H new ATOM 0 HG3 GLU A 18 1.065 0.828 -4.263 1.00 1.00 H new ATOM 271 N GLU A 19 4.103 -2.086 -1.559 1.00 1.00 N ATOM 272 CA GLU A 19 5.186 -3.019 -1.263 1.00 1.00 C ATOM 273 C GLU A 19 5.110 -3.525 0.177 1.00 1.00 C ATOM 274 O GLU A 19 5.498 -4.658 0.465 1.00 1.00 O ATOM 275 CB GLU A 19 6.544 -2.358 -1.515 1.00 1.00 C ATOM 276 CG GLU A 19 6.916 -1.301 -0.486 1.00 1.00 C ATOM 277 CD GLU A 19 7.941 -1.797 0.514 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.536 -2.394 1.533 1.00 1.00 O ATOM 279 OE2 GLU A 19 9.150 -1.588 0.279 1.00 1.00 O ATOM 0 H GLU A 19 4.402 -1.117 -1.670 1.00 1.00 H new ATOM 0 HA GLU A 19 5.076 -3.875 -1.928 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.315 -3.128 -1.525 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.536 -1.901 -2.504 1.00 1.00 H new ATOM 0 HG2 GLU A 19 7.309 -0.423 -0.998 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.018 -0.985 0.046 1.00 1.00 H new ATOM 286 N ALA A 20 4.626 -2.676 1.080 1.00 1.00 N ATOM 287 CA ALA A 20 4.521 -3.039 2.490 1.00 1.00 C ATOM 288 C ALA A 20 3.244 -3.811 2.798 1.00 1.00 C ATOM 289 O ALA A 20 3.064 -4.300 3.914 1.00 1.00 O ATOM 290 CB ALA A 20 4.610 -1.795 3.361 1.00 1.00 C ATOM 0 H ALA A 20 4.301 -1.734 0.861 1.00 1.00 H new ATOM 0 HA ALA A 20 5.357 -3.701 2.716 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.530 -2.079 4.410 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.566 -1.299 3.191 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.798 -1.114 3.107 1.00 1.00 H new ATOM 296 N CYS A 21 2.360 -3.930 1.816 1.00 1.00 N ATOM 297 CA CYS A 21 1.112 -4.658 2.012 1.00 1.00 C ATOM 298 C CYS A 21 1.404 -6.116 2.341 1.00 1.00 C ATOM 299 O CYS A 21 0.780 -6.706 3.222 1.00 1.00 O ATOM 300 CB CYS A 21 0.234 -4.570 0.763 1.00 1.00 C ATOM 301 SG CYS A 21 -1.387 -5.388 0.938 1.00 1.00 S ATOM 0 H CYS A 21 2.481 -3.536 0.883 1.00 1.00 H new ATOM 0 HA CYS A 21 0.575 -4.204 2.845 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.075 -3.520 0.516 1.00 1.00 H new ATOM 0 HB3 CYS A 21 0.767 -5.018 -0.076 1.00 1.00 H new ATOM 306 N LYS A 22 2.363 -6.683 1.621 1.00 1.00 N ATOM 307 CA LYS A 22 2.758 -8.065 1.819 1.00 1.00 C ATOM 308 C LYS A 22 4.165 -8.156 2.411 1.00 1.00 C ATOM 309 O LYS A 22 4.827 -9.187 2.293 1.00 1.00 O ATOM 310 CB LYS A 22 2.703 -8.830 0.491 1.00 1.00 C ATOM 311 CG LYS A 22 2.784 -7.948 -0.747 1.00 1.00 C ATOM 312 CD LYS A 22 4.186 -7.392 -0.944 1.00 1.00 C ATOM 313 CE LYS A 22 4.380 -6.855 -2.352 1.00 1.00 C ATOM 314 NZ LYS A 22 4.797 -7.926 -3.302 1.00 1.00 N ATOM 0 H LYS A 22 2.884 -6.199 0.889 1.00 1.00 H new ATOM 0 HA LYS A 22 2.058 -8.516 2.523 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.523 -9.548 0.465 1.00 1.00 H new ATOM 0 HB3 LYS A 22 1.776 -9.403 0.454 1.00 1.00 H new ATOM 0 HG2 LYS A 22 2.493 -8.524 -1.625 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.075 -7.125 -0.656 1.00 1.00 H new ATOM 0 HD2 LYS A 22 4.368 -6.596 -0.222 1.00 1.00 H new ATOM 0 HD3 LYS A 22 4.919 -8.174 -0.748 1.00 1.00 H new ATOM 0 HE2 LYS A 22 3.451 -6.403 -2.699 1.00 1.00 H new ATOM 0 HE3 LYS A 22 5.133 -6.067 -2.340 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 4.919 -7.520 -4.252 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.696 -8.341 -2.985 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.067 -8.666 -3.333 1.00 1.00 H new ATOM 328 N HIS A 23 4.619 -7.073 3.045 1.00 1.00 N ATOM 329 CA HIS A 23 5.938 -7.026 3.648 1.00 1.00 C ATOM 330 C HIS A 23 6.258 -8.309 4.422 1.00 1.00 C ATOM 331 O HIS A 23 5.360 -8.977 4.937 1.00 1.00 O ATOM 332 CB HIS A 23 6.024 -5.803 4.562 1.00 1.00 C ATOM 333 CG HIS A 23 5.476 -6.022 5.937 1.00 1.00 C ATOM 334 ND1 HIS A 23 5.937 -5.354 7.051 1.00 1.00 N ATOM 335 CD2 HIS A 23 4.493 -6.842 6.372 1.00 1.00 C ATOM 336 CE1 HIS A 23 5.261 -5.755 8.114 1.00 1.00 C ATOM 337 NE2 HIS A 23 4.378 -6.658 7.728 1.00 1.00 N ATOM 0 H HIS A 23 4.081 -6.213 3.151 1.00 1.00 H new ATOM 0 HA HIS A 23 6.681 -6.945 2.855 1.00 1.00 H new ATOM 0 HB2 HIS A 23 7.067 -5.498 4.644 1.00 1.00 H new ATOM 0 HB3 HIS A 23 5.486 -4.977 4.096 1.00 1.00 H new ATOM 0 HD1 HIS A 23 6.683 -4.659 7.055 1.00 1.00 H new ATOM 0 HD2 HIS A 23 3.907 -7.517 5.766 1.00 1.00 H new ATOM 0 HE1 HIS A 23 5.406 -5.404 9.125 1.00 1.00 H new ATOM 346 N PRO A 24 7.550 -8.671 4.506 1.00 1.00 N ATOM 347 CA PRO A 24 7.992 -9.870 5.208 1.00 1.00 C ATOM 348 C PRO A 24 8.221 -9.622 6.692 1.00 1.00 C ATOM 349 O PRO A 24 9.310 -9.227 7.109 1.00 1.00 O ATOM 350 CB PRO A 24 9.306 -10.194 4.515 1.00 1.00 C ATOM 351 CG PRO A 24 9.862 -8.867 4.114 1.00 1.00 C ATOM 352 CD PRO A 24 8.684 -7.939 3.916 1.00 1.00 C ATOM 0 HA PRO A 24 7.254 -10.671 5.169 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.986 -10.722 5.183 1.00 1.00 H new ATOM 0 HB3 PRO A 24 9.148 -10.835 3.648 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.533 -8.481 4.882 1.00 1.00 H new ATOM 0 HG3 PRO A 24 10.444 -8.953 3.196 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.842 -6.982 4.412 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.516 -7.727 2.860 1.00 1.00 H new ATOM 360 N VAL A 25 7.183 -9.856 7.482 1.00 1.00 N ATOM 361 CA VAL A 25 7.252 -9.662 8.926 1.00 1.00 C ATOM 362 C VAL A 25 8.500 -10.311 9.518 1.00 1.00 C ATOM 363 O VAL A 25 8.667 -11.530 9.457 1.00 1.00 O ATOM 364 CB VAL A 25 6.008 -10.237 9.631 1.00 1.00 C ATOM 365 CG1 VAL A 25 5.999 -9.850 11.101 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.737 -9.767 8.940 1.00 1.00 C ATOM 0 H VAL A 25 6.277 -10.183 7.146 1.00 1.00 H new ATOM 0 HA VAL A 25 7.294 -8.586 9.093 1.00 1.00 H new ATOM 0 HB VAL A 25 6.048 -11.324 9.567 1.00 1.00 H new ATOM 0 HG11 VAL A 25 5.113 -10.265 11.581 1.00 1.00 H new ATOM 0 HG12 VAL A 25 6.893 -10.243 11.586 1.00 1.00 H new ATOM 0 HG13 VAL A 25 5.985 -8.764 11.191 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.869 -10.183 9.452 1.00 1.00 H new ATOM 0 HG22 VAL A 25 4.688 -8.678 8.969 1.00 1.00 H new ATOM 0 HG23 VAL A 25 4.742 -10.102 7.903 1.00 1.00 H new ATOM 376 N GLU A 26 9.372 -9.488 10.090 1.00 1.00 N ATOM 377 CA GLU A 26 10.606 -9.980 10.694 1.00 1.00 C ATOM 378 C GLU A 26 11.482 -10.670 9.651 1.00 1.00 C ATOM 379 O GLU A 26 12.623 -11.046 9.995 1.00 1.00 O ATOM 380 CB GLU A 26 10.289 -10.950 11.837 1.00 1.00 C ATOM 381 CG GLU A 26 10.561 -10.369 13.216 1.00 1.00 C ATOM 382 CD GLU A 26 11.844 -10.897 13.827 1.00 1.00 C ATOM 383 OE1 GLU A 26 12.915 -10.312 13.557 1.00 1.00 O ATOM 384 OE2 GLU A 26 11.780 -11.896 14.575 1.00 1.00 O ATOM 385 OXT GLU A 26 11.022 -10.826 8.502 1.00 1.00 O ATOM 0 H GLU A 26 9.248 -8.477 10.148 1.00 1.00 H new ATOM 0 HA GLU A 26 11.153 -9.126 11.095 1.00 1.00 H new ATOM 0 HB2 GLU A 26 9.241 -11.243 11.775 1.00 1.00 H new ATOM 0 HB3 GLU A 26 10.881 -11.856 11.709 1.00 1.00 H new ATOM 0 HG2 GLU A 26 10.617 -9.283 13.144 1.00 1.00 H new ATOM 0 HG3 GLU A 26 9.725 -10.602 13.876 1.00 1.00 H new TER 392 GLU A 26