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+ 141:sc= 0.0319 (180deg=-0.165) USER MOD Single : A 4 TYR OH : rot 180:sc= -3.2! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 10 GLN : amide:sc= -0.0164 K(o=-0.016,f=-1.2) USER MOD Single : A 11 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.38) USER MOD Single : A 13 ASN : amide:sc= -0.242 X(o=-0.24,f=-0.13) 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= -5.87 K(o=-5.9,f=-12!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.650 10.472 -5.083 1.00 1.00 N ATOM 2 CA ASP A 1 -1.695 9.415 -5.029 1.00 1.00 C ATOM 3 C ASP A 1 -1.471 8.477 -3.845 1.00 1.00 C ATOM 4 O ASP A 1 -0.335 8.250 -3.429 1.00 1.00 O ATOM 5 CB ASP A 1 -1.658 8.628 -6.340 1.00 1.00 C ATOM 6 CG ASP A 1 -0.302 8.002 -6.600 1.00 1.00 C ATOM 7 OD1 ASP A 1 -0.030 6.920 -6.038 1.00 1.00 O ATOM 8 OD2 ASP A 1 0.489 8.593 -7.366 1.00 1.00 O ATOM 0 H1 ASP A 1 -0.384 10.647 -6.073 1.00 1.00 H new ATOM 0 H2 ASP A 1 -1.021 11.349 -4.664 1.00 1.00 H new ATOM 0 H3 ASP A 1 0.187 10.161 -4.549 1.00 1.00 H new ATOM 0 HA ASP A 1 -2.671 9.882 -4.897 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -2.417 7.846 -6.313 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -1.913 9.291 -7.166 1.00 1.00 H new ATOM 15 N PRO A 2 -2.557 7.916 -3.286 1.00 1.00 N ATOM 16 CA PRO A 2 -2.481 7.005 -2.155 1.00 1.00 C ATOM 17 C PRO A 2 -2.332 5.555 -2.589 1.00 1.00 C ATOM 18 O PRO A 2 -3.310 4.885 -2.918 1.00 1.00 O ATOM 19 CB PRO A 2 -3.820 7.218 -1.468 1.00 1.00 C ATOM 20 CG PRO A 2 -4.770 7.558 -2.573 1.00 1.00 C ATOM 21 CD PRO A 2 -3.948 8.124 -3.712 1.00 1.00 C ATOM 0 HA PRO A 2 -1.615 7.199 -1.522 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -4.138 6.322 -0.936 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.764 8.022 -0.734 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -5.317 6.672 -2.896 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -5.510 8.284 -2.235 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -4.159 7.610 -4.650 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -4.162 9.181 -3.872 1.00 1.00 H new ATOM 29 N CYS A 3 -1.098 5.084 -2.585 1.00 1.00 N ATOM 30 CA CYS A 3 -0.795 3.712 -2.977 1.00 1.00 C ATOM 31 C CYS A 3 -1.542 2.713 -2.104 1.00 1.00 C ATOM 32 O CYS A 3 -2.218 1.813 -2.606 1.00 1.00 O ATOM 33 CB CYS A 3 0.700 3.456 -2.884 1.00 1.00 C ATOM 34 SG CYS A 3 1.239 1.891 -3.650 1.00 1.00 S ATOM 0 H CYS A 3 -0.282 5.633 -2.313 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.121 3.580 -4.009 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.229 4.282 -3.360 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.992 3.453 -1.834 1.00 1.00 H new ATOM 39 N TYR A 4 -1.407 2.874 -0.793 1.00 1.00 N ATOM 40 CA TYR A 4 -2.060 1.985 0.158 1.00 1.00 C ATOM 41 C TYR A 4 -3.554 1.868 -0.120 1.00 1.00 C ATOM 42 O TYR A 4 -4.034 0.811 -0.523 1.00 1.00 O ATOM 43 CB TYR A 4 -1.827 2.466 1.579 1.00 1.00 C ATOM 44 CG TYR A 4 -2.042 1.390 2.618 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.523 0.114 2.437 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.762 1.647 3.777 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.717 -0.875 3.380 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.960 0.662 4.726 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.435 -0.597 4.522 1.00 1.00 C ATOM 50 OH TYR A 4 -2.632 -1.580 5.464 1.00 1.00 O ATOM 0 H TYR A 4 -0.850 3.613 -0.365 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.619 0.995 0.041 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.809 2.845 1.664 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.496 3.301 1.787 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.958 -0.108 1.543 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.174 2.632 3.939 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.308 -1.862 3.223 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.523 0.877 5.622 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.157 -1.219 6.208 1.00 1.00 H new ATOM 60 N GLU A 5 -4.285 2.959 0.092 1.00 1.00 N ATOM 61 CA GLU A 5 -5.729 2.971 -0.140 1.00 1.00 C ATOM 62 C GLU A 5 -6.065 2.406 -1.518 1.00 1.00 C ATOM 63 O GLU A 5 -6.898 1.508 -1.640 1.00 1.00 O ATOM 64 CB GLU A 5 -6.279 4.394 -0.005 1.00 1.00 C ATOM 65 CG GLU A 5 -7.106 4.608 1.252 1.00 1.00 C ATOM 66 CD GLU A 5 -8.309 5.499 1.014 1.00 1.00 C ATOM 67 OE1 GLU A 5 -9.294 5.018 0.414 1.00 1.00 O ATOM 68 OE2 GLU A 5 -8.268 6.676 1.428 1.00 1.00 O ATOM 0 H GLU A 5 -3.904 3.845 0.423 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.198 2.338 0.613 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.447 5.098 -0.007 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.892 4.622 -0.877 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -7.443 3.643 1.630 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.478 5.051 2.025 1.00 1.00 H new ATOM 75 N VAL A 6 -5.401 2.921 -2.554 1.00 1.00 N ATOM 76 CA VAL A 6 -5.629 2.440 -3.912 1.00 1.00 C ATOM 77 C VAL A 6 -5.536 0.919 -3.937 1.00 1.00 C ATOM 78 O VAL A 6 -6.294 0.244 -4.633 1.00 1.00 O ATOM 79 CB VAL A 6 -4.611 3.049 -4.899 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.619 2.308 -6.230 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.896 4.529 -5.108 1.00 1.00 C ATOM 0 H VAL A 6 -4.707 3.665 -2.477 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.626 2.751 -4.225 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.617 2.942 -4.466 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.891 2.761 -6.903 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.359 1.262 -6.066 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.612 2.370 -6.675 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -4.170 4.944 -5.807 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.900 4.652 -5.513 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.822 5.052 -4.154 1.00 1.00 H new ATOM 91 N CYS A 7 -4.614 0.392 -3.141 1.00 1.00 N ATOM 92 CA CYS A 7 -4.427 -1.043 -3.026 1.00 1.00 C ATOM 93 C CYS A 7 -5.613 -1.652 -2.288 1.00 1.00 C ATOM 94 O CYS A 7 -6.297 -2.540 -2.793 1.00 1.00 O ATOM 95 CB CYS A 7 -3.133 -1.332 -2.264 1.00 1.00 C ATOM 96 SG CYS A 7 -2.209 -2.781 -2.860 1.00 1.00 S ATOM 0 H CYS A 7 -3.981 0.945 -2.563 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.360 -1.483 -4.021 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.488 -0.456 -2.325 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.372 -1.478 -1.211 1.00 1.00 H new ATOM 101 N LEU A 8 -5.852 -1.138 -1.085 1.00 1.00 N ATOM 102 CA LEU A 8 -6.944 -1.581 -0.242 1.00 1.00 C ATOM 103 C LEU A 8 -8.235 -1.717 -1.035 1.00 1.00 C ATOM 104 O LEU A 8 -9.083 -2.554 -0.724 1.00 1.00 O ATOM 105 CB LEU A 8 -7.124 -0.571 0.888 1.00 1.00 C ATOM 106 CG LEU A 8 -5.914 -0.412 1.805 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.199 0.613 2.892 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.524 -1.752 2.416 1.00 1.00 C ATOM 0 H LEU A 8 -5.286 -0.398 -0.670 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.706 -2.564 0.164 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.363 0.400 0.454 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.982 -0.870 1.490 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.075 -0.053 1.208 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.325 0.713 3.536 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.424 1.576 2.434 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.052 0.286 3.486 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.660 -1.618 3.066 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.359 -2.143 2.998 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.274 -2.455 1.622 1.00 1.00 H new ATOM 120 N GLN A 9 -8.375 -0.889 -2.063 1.00 1.00 N ATOM 121 CA GLN A 9 -9.564 -0.915 -2.906 1.00 1.00 C ATOM 122 C GLN A 9 -9.913 -2.344 -3.322 1.00 1.00 C ATOM 123 O GLN A 9 -11.044 -2.791 -3.136 1.00 1.00 O ATOM 124 CB GLN A 9 -9.357 -0.041 -4.145 1.00 1.00 C ATOM 125 CG GLN A 9 -10.411 1.042 -4.305 1.00 1.00 C ATOM 126 CD GLN A 9 -10.170 1.915 -5.520 1.00 1.00 C ATOM 127 OE1 GLN A 9 -9.185 2.650 -5.585 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.073 1.841 -6.491 1.00 1.00 N ATOM 0 H GLN A 9 -7.681 -0.192 -2.333 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.396 -0.517 -2.326 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.373 0.425 -4.091 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.361 -0.675 -5.032 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.394 0.578 -4.385 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.424 1.666 -3.411 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.875 1.218 -6.395 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.965 2.407 -7.332 1.00 1.00 H new ATOM 137 N GLN A 10 -8.937 -3.057 -3.883 1.00 1.00 N ATOM 138 CA GLN A 10 -9.159 -4.433 -4.320 1.00 1.00 C ATOM 139 C GLN A 10 -7.856 -5.233 -4.369 1.00 1.00 C ATOM 140 O GLN A 10 -7.638 -6.011 -5.298 1.00 1.00 O ATOM 141 CB GLN A 10 -9.821 -4.449 -5.700 1.00 1.00 C ATOM 142 CG GLN A 10 -11.016 -3.519 -5.818 1.00 1.00 C ATOM 143 CD GLN A 10 -11.767 -3.695 -7.123 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.720 -4.759 -7.741 1.00 1.00 O ATOM 145 NE2 GLN A 10 -12.465 -2.649 -7.550 1.00 1.00 N ATOM 0 H GLN A 10 -7.992 -2.707 -4.044 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.817 -4.904 -3.589 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -9.081 -4.171 -6.451 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.140 -5.466 -5.928 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.696 -3.700 -4.985 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.677 -2.486 -5.735 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -12.476 -1.786 -7.006 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -12.990 -2.708 -8.422 1.00 1.00 H new ATOM 154 N HIS A 11 -6.994 -5.055 -3.369 1.00 1.00 N ATOM 155 CA HIS A 11 -5.730 -5.785 -3.327 1.00 1.00 C ATOM 156 C HIS A 11 -5.597 -6.578 -2.030 1.00 1.00 C ATOM 157 O HIS A 11 -5.869 -7.778 -1.996 1.00 1.00 O ATOM 158 CB HIS A 11 -4.547 -4.829 -3.480 1.00 1.00 C ATOM 159 CG HIS A 11 -4.178 -4.552 -4.905 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.948 -4.873 -5.440 1.00 1.00 N ATOM 161 CD2 HIS A 11 -4.886 -3.981 -5.908 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.915 -4.510 -6.710 1.00 1.00 C ATOM 163 NE2 HIS A 11 -4.078 -3.967 -7.019 1.00 1.00 N ATOM 0 H HIS A 11 -7.146 -4.419 -2.586 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.725 -6.486 -4.162 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.786 -3.887 -2.986 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.683 -5.249 -2.965 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -5.897 -3.606 -5.846 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -2.079 -4.636 -7.381 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -4.335 -3.597 -7.934 1.00 1.00 H new ATOM 172 N GLY A 12 -5.178 -5.903 -0.963 1.00 1.00 N ATOM 173 CA GLY A 12 -5.018 -6.568 0.316 1.00 1.00 C ATOM 174 C GLY A 12 -4.426 -5.659 1.374 1.00 1.00 C ATOM 175 O GLY A 12 -4.278 -4.456 1.156 1.00 1.00 O ATOM 0 H GLY A 12 -4.947 -4.909 -0.962 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -5.987 -6.932 0.656 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -4.376 -7.440 0.190 1.00 1.00 H new ATOM 179 N ASN A 13 -4.090 -6.233 2.524 1.00 1.00 N ATOM 180 CA ASN A 13 -3.516 -5.471 3.621 1.00 1.00 C ATOM 181 C ASN A 13 -2.097 -5.021 3.299 1.00 1.00 C ATOM 182 O ASN A 13 -1.662 -5.054 2.148 1.00 1.00 O ATOM 183 CB ASN A 13 -3.503 -6.311 4.900 1.00 1.00 C ATOM 184 CG ASN A 13 -4.770 -7.127 5.080 1.00 1.00 C ATOM 185 OD1 ASN A 13 -5.802 -6.607 5.504 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.696 -8.413 4.758 1.00 1.00 N ATOM 0 H ASN A 13 -4.207 -7.227 2.719 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.136 -4.587 3.769 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.644 -6.982 4.880 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.374 -5.654 5.760 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.516 -9.012 4.858 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.820 -8.802 4.410 1.00 1.00 H new ATOM 193 N VAL A 14 -1.383 -4.609 4.338 1.00 1.00 N ATOM 194 CA VAL A 14 -0.010 -4.153 4.211 1.00 1.00 C ATOM 195 C VAL A 14 0.869 -5.223 3.551 1.00 1.00 C ATOM 196 O VAL A 14 1.058 -5.208 2.336 1.00 1.00 O ATOM 197 CB VAL A 14 0.544 -3.784 5.604 1.00 1.00 C ATOM 198 CG1 VAL A 14 2.046 -3.538 5.563 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.181 -2.565 6.154 1.00 1.00 C ATOM 0 H VAL A 14 -1.742 -4.582 5.292 1.00 1.00 H new ATOM 0 HA VAL A 14 0.005 -3.270 3.572 1.00 1.00 H new ATOM 0 HB VAL A 14 0.367 -4.630 6.268 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.400 -3.281 6.561 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.553 -4.440 5.219 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.262 -2.717 4.879 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.220 -2.316 7.137 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.038 -1.721 5.479 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.245 -2.783 6.241 1.00 1.00 H new ATOM 209 N LYS A 15 1.395 -6.141 4.368 1.00 1.00 N ATOM 210 CA LYS A 15 2.263 -7.239 3.911 1.00 1.00 C ATOM 211 C LYS A 15 2.619 -7.162 2.419 1.00 1.00 C ATOM 212 O LYS A 15 3.677 -6.650 2.053 1.00 1.00 O ATOM 213 CB LYS A 15 1.609 -8.583 4.224 1.00 1.00 C ATOM 214 CG LYS A 15 1.385 -8.818 5.709 1.00 1.00 C ATOM 215 CD LYS A 15 0.340 -9.894 5.953 1.00 1.00 C ATOM 216 CE LYS A 15 -1.068 -9.356 5.763 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.098 -10.288 6.300 1.00 1.00 N ATOM 0 H LYS A 15 1.231 -6.146 5.375 1.00 1.00 H new ATOM 0 HA LYS A 15 3.202 -7.138 4.456 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.651 -8.641 3.707 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.234 -9.383 3.828 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.325 -9.110 6.178 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.068 -7.888 6.182 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.508 -10.727 5.270 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.448 -10.285 6.965 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.158 -8.391 6.261 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.251 -9.186 4.702 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.044 -9.883 6.150 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.030 -11.201 5.807 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.940 -10.431 7.318 1.00 1.00 H new ATOM 231 N GLU A 16 1.741 -7.690 1.567 1.00 1.00 N ATOM 232 CA GLU A 16 1.974 -7.700 0.124 1.00 1.00 C ATOM 233 C GLU A 16 2.272 -6.302 -0.415 1.00 1.00 C ATOM 234 O GLU A 16 3.420 -5.977 -0.738 1.00 1.00 O ATOM 235 CB GLU A 16 0.760 -8.289 -0.599 1.00 1.00 C ATOM 236 CG GLU A 16 1.042 -9.621 -1.275 1.00 1.00 C ATOM 237 CD GLU A 16 -0.083 -10.620 -1.088 1.00 1.00 C ATOM 238 OE1 GLU A 16 -1.232 -10.296 -1.457 1.00 1.00 O ATOM 239 OE2 GLU A 16 0.184 -11.726 -0.573 1.00 1.00 O ATOM 0 H GLU A 16 0.860 -8.117 1.852 1.00 1.00 H new ATOM 0 HA GLU A 16 2.850 -8.321 -0.063 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.051 -8.419 0.117 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.413 -7.577 -1.348 1.00 1.00 H new ATOM 0 HG2 GLU A 16 1.203 -9.456 -2.340 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.965 -10.040 -0.874 1.00 1.00 H new ATOM 246 N CYS A 17 1.233 -5.480 -0.526 1.00 1.00 N ATOM 247 CA CYS A 17 1.388 -4.125 -1.041 1.00 1.00 C ATOM 248 C CYS A 17 2.501 -3.375 -0.314 1.00 1.00 C ATOM 249 O CYS A 17 3.062 -2.421 -0.848 1.00 1.00 O ATOM 250 CB CYS A 17 0.074 -3.352 -0.938 1.00 1.00 C ATOM 251 SG CYS A 17 -0.285 -2.327 -2.401 1.00 1.00 S ATOM 0 H CYS A 17 0.278 -5.728 -0.267 1.00 1.00 H new ATOM 0 HA CYS A 17 1.666 -4.204 -2.092 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.743 -4.058 -0.790 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.106 -2.713 -0.056 1.00 1.00 H new ATOM 256 N GLU A 18 2.826 -3.812 0.900 1.00 1.00 N ATOM 257 CA GLU A 18 3.886 -3.176 1.672 1.00 1.00 C ATOM 258 C GLU A 18 5.199 -3.230 0.906 1.00 1.00 C ATOM 259 O GLU A 18 5.801 -2.198 0.616 1.00 1.00 O ATOM 260 CB GLU A 18 4.047 -3.857 3.031 1.00 1.00 C ATOM 261 CG GLU A 18 4.790 -3.009 4.051 1.00 1.00 C ATOM 262 CD GLU A 18 5.300 -3.821 5.225 1.00 1.00 C ATOM 263 OE1 GLU A 18 4.746 -4.912 5.478 1.00 1.00 O ATOM 264 OE2 GLU A 18 6.254 -3.367 5.891 1.00 1.00 O ATOM 0 H GLU A 18 2.373 -4.598 1.366 1.00 1.00 H new ATOM 0 HA GLU A 18 3.612 -2.134 1.836 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.061 -4.103 3.424 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.580 -4.798 2.896 1.00 1.00 H new ATOM 0 HG2 GLU A 18 5.630 -2.515 3.564 1.00 1.00 H new ATOM 0 HG3 GLU A 18 4.128 -2.225 4.417 1.00 1.00 H new ATOM 271 N GLU A 19 5.629 -4.439 0.564 1.00 1.00 N ATOM 272 CA GLU A 19 6.862 -4.617 -0.189 1.00 1.00 C ATOM 273 C GLU A 19 6.674 -4.113 -1.611 1.00 1.00 C ATOM 274 O GLU A 19 7.608 -3.603 -2.229 1.00 1.00 O ATOM 275 CB GLU A 19 7.283 -6.087 -0.197 1.00 1.00 C ATOM 276 CG GLU A 19 8.782 -6.291 -0.347 1.00 1.00 C ATOM 277 CD GLU A 19 9.291 -7.482 0.440 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.958 -8.627 0.067 1.00 1.00 O ATOM 279 OE2 GLU A 19 10.022 -7.271 1.430 1.00 1.00 O ATOM 0 H GLU A 19 5.144 -5.306 0.795 1.00 1.00 H new ATOM 0 HA GLU A 19 7.652 -4.040 0.292 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.952 -6.556 0.730 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.772 -6.598 -1.013 1.00 1.00 H new ATOM 0 HG2 GLU A 19 9.022 -6.428 -1.401 1.00 1.00 H new ATOM 0 HG3 GLU A 19 9.302 -5.392 -0.015 1.00 1.00 H new ATOM 286 N ALA A 20 5.450 -4.238 -2.118 1.00 1.00 N ATOM 287 CA ALA A 20 5.140 -3.769 -3.460 1.00 1.00 C ATOM 288 C ALA A 20 5.171 -2.244 -3.499 1.00 1.00 C ATOM 289 O ALA A 20 5.439 -1.642 -4.539 1.00 1.00 O ATOM 290 CB ALA A 20 3.781 -4.289 -3.905 1.00 1.00 C ATOM 0 H ALA A 20 4.664 -4.657 -1.622 1.00 1.00 H new ATOM 0 HA ALA A 20 5.893 -4.152 -4.149 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.565 -3.929 -4.911 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.790 -5.379 -3.904 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.013 -3.932 -3.219 1.00 1.00 H new ATOM 296 N CYS A 21 4.899 -1.628 -2.350 1.00 1.00 N ATOM 297 CA CYS A 21 4.897 -0.178 -2.231 1.00 1.00 C ATOM 298 C CYS A 21 5.577 0.248 -0.931 1.00 1.00 C ATOM 299 O CYS A 21 5.023 1.026 -0.154 1.00 1.00 O ATOM 300 CB CYS A 21 3.461 0.347 -2.272 1.00 1.00 C ATOM 301 SG CYS A 21 3.238 1.837 -3.298 1.00 1.00 S ATOM 0 H CYS A 21 4.676 -2.119 -1.484 1.00 1.00 H new ATOM 0 HA CYS A 21 5.452 0.244 -3.068 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.809 -0.441 -2.649 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.138 0.569 -1.255 1.00 1.00 H new ATOM 306 N LYS A 22 6.779 -0.277 -0.695 1.00 1.00 N ATOM 307 CA LYS A 22 7.531 0.037 0.517 1.00 1.00 C ATOM 308 C LYS A 22 8.270 1.371 0.404 1.00 1.00 C ATOM 309 O LYS A 22 9.298 1.572 1.051 1.00 1.00 O ATOM 310 CB LYS A 22 8.530 -1.078 0.820 1.00 1.00 C ATOM 311 CG LYS A 22 9.464 -1.378 -0.338 1.00 1.00 C ATOM 312 CD LYS A 22 10.892 -0.944 -0.037 1.00 1.00 C ATOM 313 CE LYS A 22 11.811 -2.140 0.157 1.00 1.00 C ATOM 314 NZ LYS A 22 13.244 -1.778 -0.028 1.00 1.00 N ATOM 0 H LYS A 22 7.252 -0.922 -1.328 1.00 1.00 H new ATOM 0 HA LYS A 22 6.812 0.121 1.332 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.122 -0.799 1.692 1.00 1.00 H new ATOM 0 HB3 LYS A 22 7.984 -1.984 1.082 1.00 1.00 H new ATOM 0 HG2 LYS A 22 9.446 -2.447 -0.553 1.00 1.00 H new ATOM 0 HG3 LYS A 22 9.109 -0.867 -1.233 1.00 1.00 H new ATOM 0 HD2 LYS A 22 11.265 -0.326 -0.854 1.00 1.00 H new ATOM 0 HD3 LYS A 22 10.904 -0.326 0.861 1.00 1.00 H new ATOM 0 HE2 LYS A 22 11.667 -2.550 1.157 1.00 1.00 H new ATOM 0 HE3 LYS A 22 11.541 -2.924 -0.551 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 13.836 -2.621 0.113 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 13.388 -1.411 -0.990 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 13.510 -1.049 0.664 1.00 1.00 H new ATOM 328 N HIS A 23 7.745 2.282 -0.410 1.00 1.00 N ATOM 329 CA HIS A 23 8.361 3.587 -0.587 1.00 1.00 C ATOM 330 C HIS A 23 8.211 4.428 0.682 1.00 1.00 C ATOM 331 O HIS A 23 7.127 4.495 1.263 1.00 1.00 O ATOM 332 CB HIS A 23 7.723 4.310 -1.772 1.00 1.00 C ATOM 333 CG HIS A 23 6.225 4.310 -1.741 1.00 1.00 C ATOM 334 ND1 HIS A 23 5.492 3.870 -0.659 1.00 1.00 N ATOM 335 CD2 HIS A 23 5.321 4.704 -2.670 1.00 1.00 C ATOM 336 CE1 HIS A 23 4.203 3.993 -0.923 1.00 1.00 C ATOM 337 NE2 HIS A 23 4.073 4.498 -2.136 1.00 1.00 N ATOM 0 H HIS A 23 6.895 2.138 -0.956 1.00 1.00 H new ATOM 0 HA HIS A 23 9.423 3.445 -0.786 1.00 1.00 H new ATOM 0 HB2 HIS A 23 8.077 5.341 -1.791 1.00 1.00 H new ATOM 0 HB3 HIS A 23 8.059 3.840 -2.697 1.00 1.00 H new ATOM 0 HD1 HIS A 23 5.884 3.506 0.210 1.00 1.00 H new ATOM 0 HD2 HIS A 23 5.541 5.105 -3.648 1.00 1.00 H new ATOM 0 HE1 HIS A 23 3.394 3.726 -0.260 1.00 1.00 H new ATOM 346 N PRO A 24 9.299 5.076 1.137 1.00 1.00 N ATOM 347 CA PRO A 24 9.274 5.902 2.348 1.00 1.00 C ATOM 348 C PRO A 24 8.568 7.236 2.141 1.00 1.00 C ATOM 349 O PRO A 24 9.158 8.301 2.328 1.00 1.00 O ATOM 350 CB PRO A 24 10.756 6.120 2.653 1.00 1.00 C ATOM 351 CG PRO A 24 11.428 6.040 1.326 1.00 1.00 C ATOM 352 CD PRO A 24 10.638 5.047 0.515 1.00 1.00 C ATOM 0 HA PRO A 24 8.721 5.421 3.154 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.925 7.088 3.126 1.00 1.00 H new ATOM 0 HB3 PRO A 24 11.136 5.361 3.336 1.00 1.00 H new ATOM 0 HG2 PRO A 24 11.445 7.015 0.839 1.00 1.00 H new ATOM 0 HG3 PRO A 24 12.464 5.719 1.433 1.00 1.00 H new ATOM 0 HD2 PRO A 24 10.598 5.330 -0.537 1.00 1.00 H new ATOM 0 HD3 PRO A 24 11.079 4.051 0.560 1.00 1.00 H new ATOM 360 N VAL A 25 7.296 7.170 1.769 1.00 1.00 N ATOM 361 CA VAL A 25 6.500 8.364 1.554 1.00 1.00 C ATOM 362 C VAL A 25 5.734 8.716 2.825 1.00 1.00 C ATOM 363 O VAL A 25 6.035 8.196 3.899 1.00 1.00 O ATOM 364 CB VAL A 25 5.502 8.196 0.384 1.00 1.00 C ATOM 365 CG1 VAL A 25 5.391 9.489 -0.412 1.00 1.00 C ATOM 366 CG2 VAL A 25 5.910 7.042 -0.523 1.00 1.00 C ATOM 0 H VAL A 25 6.795 6.296 1.610 1.00 1.00 H new ATOM 0 HA VAL A 25 7.188 9.169 1.295 1.00 1.00 H new ATOM 0 HB VAL A 25 4.524 7.963 0.805 1.00 1.00 H new ATOM 0 HG11 VAL A 25 4.685 9.353 -1.231 1.00 1.00 H new ATOM 0 HG12 VAL A 25 5.040 10.289 0.240 1.00 1.00 H new ATOM 0 HG13 VAL A 25 6.368 9.753 -0.816 1.00 1.00 H new ATOM 0 HG21 VAL A 25 5.191 6.947 -1.337 1.00 1.00 H new ATOM 0 HG22 VAL A 25 6.900 7.236 -0.935 1.00 1.00 H new ATOM 0 HG23 VAL A 25 5.931 6.117 0.053 1.00 1.00 H new ATOM 376 N GLU A 26 4.743 9.591 2.706 1.00 1.00 N ATOM 377 CA GLU A 26 3.945 9.992 3.851 1.00 1.00 C ATOM 378 C GLU A 26 2.991 8.873 4.266 1.00 1.00 C ATOM 379 O GLU A 26 1.773 9.053 4.270 1.00 1.00 O ATOM 380 CB GLU A 26 3.159 11.261 3.521 1.00 1.00 C ATOM 381 CG GLU A 26 2.565 11.277 2.121 1.00 1.00 C ATOM 382 CD GLU A 26 1.456 12.300 1.970 1.00 1.00 C ATOM 383 OE1 GLU A 26 1.748 13.510 2.066 1.00 1.00 O ATOM 384 OE2 GLU A 26 0.296 11.890 1.756 1.00 1.00 O ATOM 0 H GLU A 26 4.475 10.035 1.827 1.00 1.00 H new ATOM 0 HA GLU A 26 4.616 10.195 4.686 1.00 1.00 H new ATOM 0 HB2 GLU A 26 2.354 11.376 4.247 1.00 1.00 H new ATOM 0 HB3 GLU A 26 3.817 12.123 3.635 1.00 1.00 H new ATOM 0 HG2 GLU A 26 3.353 11.491 1.399 1.00 1.00 H new ATOM 0 HG3 GLU A 26 2.176 10.287 1.884 1.00 1.00 H new ATOM 391 N TYR A 27 3.552 7.716 4.613 1.00 1.00 N ATOM 392 CA TYR A 27 2.747 6.571 5.025 1.00 1.00 C ATOM 393 C TYR A 27 1.759 6.176 3.932 1.00 1.00 C ATOM 394 O TYR A 27 2.107 5.304 3.108 1.00 1.00 O ATOM 395 CB TYR A 27 1.994 6.888 6.318 1.00 1.00 C ATOM 396 CG TYR A 27 1.499 5.659 7.048 1.00 1.00 C ATOM 397 CD1 TYR A 27 0.262 5.101 6.751 1.00 1.00 C ATOM 398 CD2 TYR A 27 2.271 5.057 8.035 1.00 1.00 C ATOM 399 CE1 TYR A 27 -0.192 3.978 7.417 1.00 1.00 C ATOM 400 CE2 TYR A 27 1.823 3.934 8.705 1.00 1.00 C ATOM 401 CZ TYR A 27 0.592 3.399 8.392 1.00 1.00 C ATOM 402 OH TYR A 27 0.143 2.281 9.057 1.00 1.00 O ATOM 403 OXT TYR A 27 0.646 6.742 3.909 1.00 1.00 O ATOM 0 H TYR A 27 4.558 7.548 4.617 1.00 1.00 H new ATOM 0 HA TYR A 27 3.420 5.732 5.201 1.00 1.00 H new ATOM 0 HB2 TYR A 27 2.649 7.454 6.980 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.144 7.529 6.085 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -0.355 5.552 5.988 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.236 5.473 8.282 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -1.156 3.556 7.175 1.00 1.00 H new ATOM 0 HE2 TYR A 27 2.434 3.478 9.470 1.00 1.00 H new ATOM 0 HH TYR A 27 0.815 1.998 9.711 1.00 1.00 H new TER 413 TYR A 27