USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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+ -167:sc= 0 (180deg=-0.103) USER MOD Single : A 4 TYR OH : rot 180:sc= -2.28 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.0308 X(o=-0.031,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.374 X(o=-0.37,f=-0.0071) USER MOD Single : A 13 ASN : amide:sc= -0.0612 X(o=-0.061,f=0) 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= 1.19 K(o=1.2,f=-4.3!) USER MOD Single : A 27 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.162 9.266 -0.214 1.00 1.00 N ATOM 2 CA ASP A 1 -2.399 8.022 -0.497 1.00 1.00 C ATOM 3 C ASP A 1 -3.014 7.251 -1.662 1.00 1.00 C ATOM 4 O ASP A 1 -3.876 6.395 -1.464 1.00 1.00 O ATOM 5 CB ASP A 1 -2.394 7.157 0.764 1.00 1.00 C ATOM 6 CG ASP A 1 -1.714 7.844 1.933 1.00 1.00 C ATOM 7 OD1 ASP A 1 -0.505 8.138 1.827 1.00 1.00 O ATOM 8 OD2 ASP A 1 -2.391 8.087 2.954 1.00 1.00 O ATOM 0 H1 ASP A 1 -2.609 9.875 0.422 1.00 1.00 H new ATOM 0 H2 ASP A 1 -3.345 9.771 -1.104 1.00 1.00 H new ATOM 0 H3 ASP A 1 -4.066 9.023 0.238 1.00 1.00 H new ATOM 0 HA ASP A 1 -1.379 8.283 -0.778 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -3.420 6.912 1.037 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -1.886 6.216 0.554 1.00 1.00 H new ATOM 15 N PRO A 2 -2.576 7.544 -2.899 1.00 1.00 N ATOM 16 CA PRO A 2 -3.089 6.872 -4.097 1.00 1.00 C ATOM 17 C PRO A 2 -2.685 5.402 -4.154 1.00 1.00 C ATOM 18 O PRO A 2 -3.516 4.529 -4.399 1.00 1.00 O ATOM 19 CB PRO A 2 -2.445 7.648 -5.249 1.00 1.00 C ATOM 20 CG PRO A 2 -1.218 8.253 -4.662 1.00 1.00 C ATOM 21 CD PRO A 2 -1.549 8.551 -3.227 1.00 1.00 C ATOM 0 HA PRO A 2 -4.179 6.870 -4.126 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -2.201 6.989 -6.082 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.118 8.414 -5.635 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -0.373 7.568 -4.733 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -0.938 9.162 -5.195 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -0.674 8.457 -2.584 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -1.927 9.566 -3.104 1.00 1.00 H new ATOM 29 N CYS A 3 -1.403 5.137 -3.923 1.00 1.00 N ATOM 30 CA CYS A 3 -0.886 3.773 -3.947 1.00 1.00 C ATOM 31 C CYS A 3 -1.651 2.878 -2.979 1.00 1.00 C ATOM 32 O CYS A 3 -2.256 1.882 -3.380 1.00 1.00 O ATOM 33 CB CYS A 3 0.594 3.764 -3.596 1.00 1.00 C ATOM 34 SG CYS A 3 1.379 2.123 -3.704 1.00 1.00 S ATOM 0 H CYS A 3 -0.703 5.849 -3.717 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.019 3.382 -4.956 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.118 4.449 -4.262 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.718 4.147 -2.583 1.00 1.00 H new ATOM 39 N TYR A 4 -1.618 3.241 -1.701 1.00 1.00 N ATOM 40 CA TYR A 4 -2.303 2.473 -0.669 1.00 1.00 C ATOM 41 C TYR A 4 -3.747 2.174 -1.060 1.00 1.00 C ATOM 42 O TYR A 4 -4.121 1.016 -1.230 1.00 1.00 O ATOM 43 CB TYR A 4 -2.265 3.209 0.658 1.00 1.00 C ATOM 44 CG TYR A 4 -2.570 2.319 1.839 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.744 1.247 2.152 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.686 2.543 2.634 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.020 0.424 3.226 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.969 1.724 3.709 1.00 1.00 C ATOM 49 CZ TYR A 4 -3.134 0.667 4.000 1.00 1.00 C ATOM 50 OH TYR A 4 -3.415 -0.151 5.070 1.00 1.00 O ATOM 0 H TYR A 4 -1.123 4.063 -1.355 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.778 1.524 -0.564 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -1.279 3.654 0.791 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.984 4.028 0.633 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.872 1.054 1.545 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.343 3.370 2.408 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.367 -0.405 3.458 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.841 1.911 4.319 1.00 1.00 H new ATOM 0 HH TYR A 4 -4.234 0.157 5.511 1.00 1.00 H new ATOM 60 N GLU A 5 -4.554 3.223 -1.205 1.00 1.00 N ATOM 61 CA GLU A 5 -5.960 3.065 -1.578 1.00 1.00 C ATOM 62 C GLU A 5 -6.106 2.147 -2.789 1.00 1.00 C ATOM 63 O GLU A 5 -6.898 1.204 -2.768 1.00 1.00 O ATOM 64 CB GLU A 5 -6.590 4.429 -1.870 1.00 1.00 C ATOM 65 CG GLU A 5 -7.809 4.730 -1.013 1.00 1.00 C ATOM 66 CD GLU A 5 -8.861 5.531 -1.755 1.00 1.00 C ATOM 67 OE1 GLU A 5 -9.728 4.912 -2.408 1.00 1.00 O ATOM 68 OE2 GLU A 5 -8.817 6.777 -1.685 1.00 1.00 O ATOM 0 H GLU A 5 -4.260 4.190 -1.070 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.483 2.607 -0.738 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.843 5.207 -1.711 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.875 4.471 -2.921 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.247 3.793 -0.669 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.497 5.281 -0.126 1.00 1.00 H new ATOM 75 N VAL A 6 -5.330 2.414 -3.840 1.00 1.00 N ATOM 76 CA VAL A 6 -5.375 1.591 -5.042 1.00 1.00 C ATOM 77 C VAL A 6 -5.199 0.124 -4.667 1.00 1.00 C ATOM 78 O VAL A 6 -5.851 -0.761 -5.221 1.00 1.00 O ATOM 79 CB VAL A 6 -4.283 2.012 -6.045 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.129 0.983 -7.158 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.595 3.384 -6.624 1.00 1.00 C ATOM 0 H VAL A 6 -4.668 3.189 -3.881 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.345 1.732 -5.519 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.336 2.067 -5.508 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.352 1.308 -7.849 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.852 0.020 -6.728 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.073 0.883 -7.694 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.815 3.667 -7.330 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.556 3.352 -7.138 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.639 4.117 -5.819 1.00 1.00 H new ATOM 91 N CYS A 7 -4.324 -0.112 -3.697 1.00 1.00 N ATOM 92 CA CYS A 7 -4.062 -1.456 -3.202 1.00 1.00 C ATOM 93 C CYS A 7 -5.275 -1.967 -2.438 1.00 1.00 C ATOM 94 O CYS A 7 -5.761 -3.074 -2.668 1.00 1.00 O ATOM 95 CB CYS A 7 -2.848 -1.433 -2.277 1.00 1.00 C ATOM 96 SG CYS A 7 -2.012 -3.039 -2.092 1.00 1.00 S ATOM 0 H CYS A 7 -3.780 0.617 -3.235 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.863 -2.117 -4.045 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.131 -0.706 -2.657 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.163 -1.086 -1.293 1.00 1.00 H new ATOM 101 N LEU A 8 -5.754 -1.129 -1.527 1.00 1.00 N ATOM 102 CA LEU A 8 -6.907 -1.436 -0.705 1.00 1.00 C ATOM 103 C LEU A 8 -8.121 -1.767 -1.562 1.00 1.00 C ATOM 104 O LEU A 8 -8.974 -2.563 -1.169 1.00 1.00 O ATOM 105 CB LEU A 8 -7.208 -0.233 0.183 1.00 1.00 C ATOM 106 CG LEU A 8 -6.098 0.141 1.162 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.517 1.329 2.017 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.730 -1.052 2.036 1.00 1.00 C ATOM 0 H LEU A 8 -5.347 -0.212 -1.340 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.685 -2.310 -0.093 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.415 0.627 -0.454 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -8.117 -0.437 0.749 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.216 0.428 0.590 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.713 1.581 2.709 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.724 2.185 1.374 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.414 1.073 2.581 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.937 -0.766 2.727 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.605 -1.373 2.601 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.384 -1.871 1.406 1.00 1.00 H new ATOM 120 N GLN A 9 -8.192 -1.144 -2.734 1.00 1.00 N ATOM 121 CA GLN A 9 -9.303 -1.362 -3.657 1.00 1.00 C ATOM 122 C GLN A 9 -9.637 -2.848 -3.780 1.00 1.00 C ATOM 123 O GLN A 9 -10.782 -3.254 -3.580 1.00 1.00 O ATOM 124 CB GLN A 9 -8.967 -0.784 -5.035 1.00 1.00 C ATOM 125 CG GLN A 9 -10.003 0.201 -5.548 1.00 1.00 C ATOM 126 CD GLN A 9 -10.030 0.284 -7.062 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.010 -0.102 -7.699 1.00 1.00 O ATOM 128 NE2 GLN A 9 -8.950 0.789 -7.646 1.00 1.00 N ATOM 0 H GLN A 9 -7.492 -0.482 -3.069 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.178 -0.850 -3.257 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.998 -0.287 -4.985 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -8.870 -1.602 -5.749 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.988 -0.093 -5.186 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.794 1.189 -5.137 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -8.160 1.097 -7.079 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -8.910 0.869 -8.662 1.00 1.00 H new ATOM 137 N GLN A 10 -8.632 -3.652 -4.109 1.00 1.00 N ATOM 138 CA GLN A 10 -8.821 -5.091 -4.256 1.00 1.00 C ATOM 139 C GLN A 10 -7.509 -5.840 -4.033 1.00 1.00 C ATOM 140 O GLN A 10 -7.133 -6.701 -4.829 1.00 1.00 O ATOM 141 CB GLN A 10 -9.375 -5.417 -5.646 1.00 1.00 C ATOM 142 CG GLN A 10 -10.489 -4.486 -6.096 1.00 1.00 C ATOM 143 CD GLN A 10 -11.072 -4.882 -7.439 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.051 -4.103 -8.391 1.00 1.00 O ATOM 145 NE2 GLN A 10 -11.598 -6.099 -7.520 1.00 1.00 N ATOM 0 H GLN A 10 -7.678 -3.332 -4.279 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.537 -5.414 -3.501 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -8.562 -5.372 -6.371 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -9.747 -6.441 -5.647 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.281 -4.484 -5.347 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.105 -3.468 -6.157 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -11.594 -6.712 -6.705 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -12.006 -6.421 -8.398 1.00 1.00 H new ATOM 154 N HIS A 11 -6.813 -5.510 -2.949 1.00 1.00 N ATOM 155 CA HIS A 11 -5.544 -6.160 -2.638 1.00 1.00 C ATOM 156 C HIS A 11 -5.327 -6.257 -1.129 1.00 1.00 C ATOM 157 O HIS A 11 -6.256 -6.068 -0.344 1.00 1.00 O ATOM 158 CB HIS A 11 -4.388 -5.399 -3.288 1.00 1.00 C ATOM 159 CG HIS A 11 -3.414 -6.285 -4.000 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.739 -5.900 -5.139 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.001 -7.546 -3.729 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.954 -6.885 -5.538 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.095 -7.895 -4.700 1.00 1.00 N ATOM 0 H HIS A 11 -7.104 -4.801 -2.275 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.577 -7.172 -3.040 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.792 -4.675 -3.995 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.859 -4.834 -2.521 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.324 -8.162 -2.903 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.307 -6.867 -6.403 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.610 -8.790 -4.763 1.00 1.00 H new ATOM 172 N GLY A 12 -4.092 -6.558 -0.734 1.00 1.00 N ATOM 173 CA GLY A 12 -3.768 -6.681 0.676 1.00 1.00 C ATOM 174 C GLY A 12 -4.094 -5.428 1.465 1.00 1.00 C ATOM 175 O GLY A 12 -4.807 -4.549 0.980 1.00 1.00 O ATOM 0 H GLY A 12 -3.309 -6.719 -1.368 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -4.316 -7.523 1.098 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.707 -6.906 0.782 1.00 1.00 H new ATOM 179 N ASN A 13 -3.574 -5.348 2.686 1.00 1.00 N ATOM 180 CA ASN A 13 -3.817 -4.199 3.546 1.00 1.00 C ATOM 181 C ASN A 13 -2.565 -3.335 3.678 1.00 1.00 C ATOM 182 O ASN A 13 -2.423 -2.324 2.990 1.00 1.00 O ATOM 183 CB ASN A 13 -4.273 -4.671 4.926 1.00 1.00 C ATOM 184 CG ASN A 13 -5.770 -4.894 4.995 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.476 -4.229 5.754 1.00 1.00 O ATOM 186 ND2 ASN A 13 -6.263 -5.836 4.199 1.00 1.00 N ATOM 0 H ASN A 13 -2.981 -6.067 3.101 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.601 -3.593 3.092 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.758 -5.598 5.178 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.984 -3.932 5.674 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -7.264 -6.033 4.201 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -5.641 -6.363 3.586 1.00 1.00 H new ATOM 193 N VAL A 14 -1.666 -3.733 4.574 1.00 1.00 N ATOM 194 CA VAL A 14 -0.435 -2.993 4.805 1.00 1.00 C ATOM 195 C VAL A 14 0.789 -3.864 4.540 1.00 1.00 C ATOM 196 O VAL A 14 1.718 -3.455 3.847 1.00 1.00 O ATOM 197 CB VAL A 14 -0.386 -2.465 6.253 1.00 1.00 C ATOM 198 CG1 VAL A 14 0.987 -1.896 6.587 1.00 1.00 C ATOM 199 CG2 VAL A 14 -1.468 -1.420 6.475 1.00 1.00 C ATOM 0 H VAL A 14 -1.770 -4.567 5.152 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.421 -2.151 4.113 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.571 -3.304 6.923 1.00 1.00 H new ATOM 0 HG11 VAL A 14 0.990 -1.532 7.614 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.741 -2.676 6.476 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.214 -1.073 5.910 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -1.419 -1.058 7.502 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -1.315 -0.587 5.789 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -2.446 -1.865 6.293 1.00 1.00 H new ATOM 209 N LYS A 15 0.781 -5.065 5.104 1.00 1.00 N ATOM 210 CA LYS A 15 1.890 -6.001 4.943 1.00 1.00 C ATOM 211 C LYS A 15 2.276 -6.166 3.474 1.00 1.00 C ATOM 212 O LYS A 15 3.336 -5.710 3.046 1.00 1.00 O ATOM 213 CB LYS A 15 1.525 -7.358 5.542 1.00 1.00 C ATOM 214 CG LYS A 15 1.065 -7.279 6.989 1.00 1.00 C ATOM 215 CD LYS A 15 -0.086 -8.234 7.262 1.00 1.00 C ATOM 216 CE LYS A 15 -1.431 -7.574 7.000 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.454 -7.982 8.002 1.00 1.00 N ATOM 0 H LYS A 15 0.016 -5.416 5.680 1.00 1.00 H new ATOM 0 HA LYS A 15 2.750 -5.591 5.472 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.735 -7.810 4.942 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.390 -8.018 5.480 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.899 -7.515 7.650 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.755 -6.259 7.218 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.016 -9.118 6.632 1.00 1.00 H new ATOM 0 HD3 LYS A 15 -0.041 -8.573 8.297 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.314 -6.491 7.021 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.776 -7.838 6.000 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.356 -7.511 7.789 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.585 -9.013 7.965 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -2.137 -7.708 8.954 1.00 1.00 H new ATOM 231 N GLU A 16 1.413 -6.827 2.711 1.00 1.00 N ATOM 232 CA GLU A 16 1.667 -7.060 1.293 1.00 1.00 C ATOM 233 C GLU A 16 1.688 -5.750 0.512 1.00 1.00 C ATOM 234 O GLU A 16 2.572 -5.522 -0.314 1.00 1.00 O ATOM 235 CB GLU A 16 0.604 -7.997 0.714 1.00 1.00 C ATOM 236 CG GLU A 16 1.017 -9.460 0.716 1.00 1.00 C ATOM 237 CD GLU A 16 -0.106 -10.382 1.151 1.00 1.00 C ATOM 238 OE1 GLU A 16 -1.193 -10.324 0.538 1.00 1.00 O ATOM 239 OE2 GLU A 16 0.102 -11.162 2.104 1.00 1.00 O ATOM 0 H GLU A 16 0.531 -7.211 3.050 1.00 1.00 H new ATOM 0 HA GLU A 16 2.648 -7.526 1.200 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.317 -7.887 1.287 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.381 -7.692 -0.309 1.00 1.00 H new ATOM 0 HG2 GLU A 16 1.347 -9.742 -0.284 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.870 -9.592 1.382 1.00 1.00 H new ATOM 246 N CYS A 17 0.704 -4.897 0.771 1.00 1.00 N ATOM 247 CA CYS A 17 0.604 -3.615 0.085 1.00 1.00 C ATOM 248 C CYS A 17 1.868 -2.782 0.275 1.00 1.00 C ATOM 249 O CYS A 17 2.262 -2.027 -0.614 1.00 1.00 O ATOM 250 CB CYS A 17 -0.615 -2.844 0.588 1.00 1.00 C ATOM 251 SG CYS A 17 -2.191 -3.432 -0.109 1.00 1.00 S ATOM 0 H CYS A 17 -0.036 -5.070 1.451 1.00 1.00 H new ATOM 0 HA CYS A 17 0.490 -3.812 -0.981 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.658 -2.918 1.675 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.492 -1.788 0.345 1.00 1.00 H new ATOM 256 N GLU A 18 2.503 -2.924 1.433 1.00 1.00 N ATOM 257 CA GLU A 18 3.724 -2.181 1.724 1.00 1.00 C ATOM 258 C GLU A 18 4.867 -2.656 0.833 1.00 1.00 C ATOM 259 O GLU A 18 5.584 -1.848 0.243 1.00 1.00 O ATOM 260 CB GLU A 18 4.109 -2.338 3.198 1.00 1.00 C ATOM 261 CG GLU A 18 5.405 -1.636 3.569 1.00 1.00 C ATOM 262 CD GLU A 18 5.886 -1.998 4.960 1.00 1.00 C ATOM 263 OE1 GLU A 18 5.038 -2.102 5.872 1.00 1.00 O ATOM 264 OE2 GLU A 18 7.109 -2.177 5.138 1.00 1.00 O ATOM 0 H GLU A 18 2.195 -3.544 2.182 1.00 1.00 H new ATOM 0 HA GLU A 18 3.537 -1.127 1.520 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.303 -1.946 3.819 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.202 -3.399 3.429 1.00 1.00 H new ATOM 0 HG2 GLU A 18 6.175 -1.896 2.843 1.00 1.00 H new ATOM 0 HG3 GLU A 18 5.260 -0.557 3.508 1.00 1.00 H new ATOM 271 N GLU A 19 5.028 -3.971 0.737 1.00 1.00 N ATOM 272 CA GLU A 19 6.081 -4.553 -0.085 1.00 1.00 C ATOM 273 C GLU A 19 5.815 -4.299 -1.566 1.00 1.00 C ATOM 274 O GLU A 19 6.745 -4.205 -2.367 1.00 1.00 O ATOM 275 CB GLU A 19 6.189 -6.057 0.176 1.00 1.00 C ATOM 276 CG GLU A 19 7.605 -6.594 0.055 1.00 1.00 C ATOM 277 CD GLU A 19 7.725 -8.032 0.522 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.016 -8.897 -0.034 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.528 -8.292 1.442 1.00 1.00 O ATOM 0 H GLU A 19 4.443 -4.654 1.218 1.00 1.00 H new ATOM 0 HA GLU A 19 7.024 -4.077 0.184 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.812 -6.272 1.176 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.547 -6.587 -0.528 1.00 1.00 H new ATOM 0 HG2 GLU A 19 7.928 -6.525 -0.984 1.00 1.00 H new ATOM 0 HG3 GLU A 19 8.278 -5.968 0.641 1.00 1.00 H new ATOM 286 N ALA A 20 4.539 -4.190 -1.923 1.00 1.00 N ATOM 287 CA ALA A 20 4.149 -3.947 -3.307 1.00 1.00 C ATOM 288 C ALA A 20 4.405 -2.497 -3.707 1.00 1.00 C ATOM 289 O ALA A 20 4.814 -2.218 -4.834 1.00 1.00 O ATOM 290 CB ALA A 20 2.684 -4.301 -3.511 1.00 1.00 C ATOM 0 H ALA A 20 3.757 -4.266 -1.272 1.00 1.00 H new ATOM 0 HA ALA A 20 4.760 -4.584 -3.946 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.406 -4.115 -4.548 1.00 1.00 H new ATOM 0 HB2 ALA A 20 2.528 -5.354 -3.277 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.067 -3.688 -2.854 1.00 1.00 H new ATOM 296 N CYS A 21 4.161 -1.578 -2.778 1.00 1.00 N ATOM 297 CA CYS A 21 4.364 -0.157 -3.038 1.00 1.00 C ATOM 298 C CYS A 21 5.835 0.219 -2.888 1.00 1.00 C ATOM 299 O CYS A 21 6.335 1.094 -3.594 1.00 1.00 O ATOM 300 CB CYS A 21 3.510 0.685 -2.088 1.00 1.00 C ATOM 301 SG CYS A 21 3.133 2.356 -2.709 1.00 1.00 S ATOM 0 H CYS A 21 3.823 -1.791 -1.840 1.00 1.00 H new ATOM 0 HA CYS A 21 4.059 0.046 -4.065 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.574 0.160 -1.897 1.00 1.00 H new ATOM 0 HB3 CYS A 21 4.027 0.772 -1.133 1.00 1.00 H new ATOM 306 N LYS A 22 6.521 -0.449 -1.962 1.00 1.00 N ATOM 307 CA LYS A 22 7.939 -0.194 -1.710 1.00 1.00 C ATOM 308 C LYS A 22 8.236 1.303 -1.652 1.00 1.00 C ATOM 309 O LYS A 22 9.330 1.743 -2.005 1.00 1.00 O ATOM 310 CB LYS A 22 8.799 -0.858 -2.787 1.00 1.00 C ATOM 311 CG LYS A 22 8.613 -0.258 -4.168 1.00 1.00 C ATOM 312 CD LYS A 22 9.797 -0.560 -5.072 1.00 1.00 C ATOM 313 CE LYS A 22 9.740 -1.982 -5.607 1.00 1.00 C ATOM 314 NZ LYS A 22 10.962 -2.333 -6.381 1.00 1.00 N ATOM 0 H LYS A 22 6.115 -1.175 -1.371 1.00 1.00 H new ATOM 0 HA LYS A 22 8.185 -0.624 -0.739 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.848 -0.777 -2.503 1.00 1.00 H new ATOM 0 HB3 LYS A 22 8.560 -1.921 -2.827 1.00 1.00 H new ATOM 0 HG2 LYS A 22 7.701 -0.652 -4.617 1.00 1.00 H new ATOM 0 HG3 LYS A 22 8.485 0.821 -4.083 1.00 1.00 H new ATOM 0 HD2 LYS A 22 9.809 0.143 -5.905 1.00 1.00 H new ATOM 0 HD3 LYS A 22 10.725 -0.415 -4.519 1.00 1.00 H new ATOM 0 HE2 LYS A 22 9.624 -2.678 -4.776 1.00 1.00 H new ATOM 0 HE3 LYS A 22 8.862 -2.096 -6.243 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 10.884 -3.310 -6.729 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 11.059 -1.685 -7.189 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 11.798 -2.249 -5.767 1.00 1.00 H new ATOM 328 N HIS A 23 7.255 2.079 -1.204 1.00 1.00 N ATOM 329 CA HIS A 23 7.410 3.525 -1.099 1.00 1.00 C ATOM 330 C HIS A 23 7.464 3.960 0.365 1.00 1.00 C ATOM 331 O HIS A 23 6.437 4.002 1.043 1.00 1.00 O ATOM 332 CB HIS A 23 6.256 4.233 -1.810 1.00 1.00 C ATOM 333 CG HIS A 23 6.569 4.615 -3.223 1.00 1.00 C ATOM 334 ND1 HIS A 23 6.814 3.690 -4.216 1.00 1.00 N ATOM 335 CD2 HIS A 23 6.676 5.831 -3.810 1.00 1.00 C ATOM 336 CE1 HIS A 23 7.059 4.320 -5.351 1.00 1.00 C ATOM 337 NE2 HIS A 23 6.981 5.619 -5.132 1.00 1.00 N ATOM 0 H HIS A 23 6.343 1.730 -0.908 1.00 1.00 H new ATOM 0 HA HIS A 23 8.349 3.803 -1.578 1.00 1.00 H new ATOM 0 HB2 HIS A 23 5.382 3.582 -1.803 1.00 1.00 H new ATOM 0 HB3 HIS A 23 5.990 5.130 -1.250 1.00 1.00 H new ATOM 0 HD1 HIS A 23 6.807 2.677 -4.093 1.00 1.00 H new ATOM 0 HD2 HIS A 23 6.546 6.789 -3.328 1.00 1.00 H new ATOM 0 HE1 HIS A 23 7.285 3.851 -6.298 1.00 1.00 H new ATOM 346 N PRO A 24 8.664 4.290 0.877 1.00 1.00 N ATOM 347 CA PRO A 24 8.835 4.720 2.269 1.00 1.00 C ATOM 348 C PRO A 24 8.256 6.106 2.527 1.00 1.00 C ATOM 349 O PRO A 24 8.972 7.028 2.918 1.00 1.00 O ATOM 350 CB PRO A 24 10.353 4.727 2.455 1.00 1.00 C ATOM 351 CG PRO A 24 10.899 4.949 1.087 1.00 1.00 C ATOM 352 CD PRO A 24 9.945 4.268 0.145 1.00 1.00 C ATOM 0 HA PRO A 24 8.311 4.064 2.964 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.665 5.516 3.139 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.705 3.784 2.874 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.974 6.013 0.865 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.902 4.533 0.995 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.873 4.797 -0.805 1.00 1.00 H new ATOM 0 HD3 PRO A 24 10.261 3.249 -0.080 1.00 1.00 H new ATOM 360 N VAL A 25 6.953 6.242 2.315 1.00 1.00 N ATOM 361 CA VAL A 25 6.274 7.509 2.534 1.00 1.00 C ATOM 362 C VAL A 25 6.209 7.820 4.028 1.00 1.00 C ATOM 363 O VAL A 25 6.731 7.062 4.845 1.00 1.00 O ATOM 364 CB VAL A 25 4.850 7.492 1.927 1.00 1.00 C ATOM 365 CG1 VAL A 25 3.847 6.852 2.879 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.411 8.897 1.544 1.00 1.00 C ATOM 0 H VAL A 25 6.346 5.489 1.991 1.00 1.00 H new ATOM 0 HA VAL A 25 6.845 8.291 2.033 1.00 1.00 H new ATOM 0 HB VAL A 25 4.882 6.884 1.023 1.00 1.00 H new ATOM 0 HG11 VAL A 25 2.858 6.856 2.422 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.146 5.825 3.086 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.819 7.417 3.811 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.408 8.862 1.120 1.00 1.00 H new ATOM 0 HG22 VAL A 25 4.408 9.532 2.430 1.00 1.00 H new ATOM 0 HG23 VAL A 25 5.102 9.306 0.807 1.00 1.00 H new ATOM 376 N GLU A 26 5.571 8.929 4.383 1.00 1.00 N ATOM 377 CA GLU A 26 5.445 9.323 5.771 1.00 1.00 C ATOM 378 C GLU A 26 4.502 8.384 6.522 1.00 1.00 C ATOM 379 O GLU A 26 3.465 8.808 7.033 1.00 1.00 O ATOM 380 CB GLU A 26 4.931 10.757 5.841 1.00 1.00 C ATOM 381 CG GLU A 26 5.751 11.737 5.018 1.00 1.00 C ATOM 382 CD GLU A 26 7.017 12.176 5.727 1.00 1.00 C ATOM 383 OE1 GLU A 26 8.032 11.453 5.632 1.00 1.00 O ATOM 384 OE2 GLU A 26 6.995 13.242 6.377 1.00 1.00 O ATOM 0 H GLU A 26 5.133 9.570 3.722 1.00 1.00 H new ATOM 0 HA GLU A 26 6.424 9.262 6.246 1.00 1.00 H new ATOM 0 HB2 GLU A 26 3.897 10.781 5.496 1.00 1.00 H new ATOM 0 HB3 GLU A 26 4.927 11.083 6.881 1.00 1.00 H new ATOM 0 HG2 GLU A 26 6.013 11.276 4.066 1.00 1.00 H new ATOM 0 HG3 GLU A 26 5.143 12.613 4.791 1.00 1.00 H new ATOM 391 N TYR A 27 4.867 7.105 6.584 1.00 1.00 N ATOM 392 CA TYR A 27 4.052 6.109 7.271 1.00 1.00 C ATOM 393 C TYR A 27 4.761 5.591 8.518 1.00 1.00 C ATOM 394 O TYR A 27 4.268 5.862 9.633 1.00 1.00 O ATOM 395 CB TYR A 27 3.733 4.945 6.330 1.00 1.00 C ATOM 396 CG TYR A 27 2.773 3.934 6.917 1.00 1.00 C ATOM 397 CD1 TYR A 27 1.481 4.299 7.271 1.00 1.00 C ATOM 398 CD2 TYR A 27 3.161 2.615 7.117 1.00 1.00 C ATOM 399 CE1 TYR A 27 0.601 3.378 7.808 1.00 1.00 C ATOM 400 CE2 TYR A 27 2.287 1.688 7.652 1.00 1.00 C ATOM 401 CZ TYR A 27 1.009 2.074 7.996 1.00 1.00 C ATOM 402 OH TYR A 27 0.136 1.154 8.530 1.00 1.00 O ATOM 403 OXT TYR A 27 5.802 4.918 8.369 1.00 1.00 O ATOM 0 H TYR A 27 5.721 6.736 6.167 1.00 1.00 H new ATOM 0 HA TYR A 27 3.121 6.586 7.577 1.00 1.00 H new ATOM 0 HB2 TYR A 27 3.310 5.341 5.407 1.00 1.00 H new ATOM 0 HB3 TYR A 27 4.661 4.440 6.064 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.158 5.319 7.124 1.00 1.00 H new ATOM 0 HD2 TYR A 27 4.162 2.309 6.850 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -0.401 3.678 8.079 1.00 1.00 H new ATOM 0 HE2 TYR A 27 2.604 0.666 7.800 1.00 1.00 H new ATOM 0 HH TYR A 27 -0.782 1.394 8.285 1.00 1.00 H new TER 413 TYR A 27