USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 228 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 6 HIS : no HE2:sc= -0.0548 K(o=-0.055,f=-0.91) USER MOD Single : A 8 ASN : amide:sc=0.000637 X(o=0.00064,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 16 ASN : amide:sc= -0.419 K(o=-0.42,f=-4.2!) USER MOD Single : A 23 GLN : amide:sc= -0.274 K(o=-0.27,f=-0.93) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= -0.0189 (180deg=-0.19) USER MOD Single : A 32 GLN : amide:sc= -0.346 K(o=-0.35,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 0.879 1.860 -9.729 1.00 1.05 N ATOM 14 CA CYS A 2 0.290 2.327 -8.481 1.00 0.76 C ATOM 15 C CYS A 2 -0.051 1.134 -7.628 1.00 0.64 C ATOM 16 O CYS A 2 -0.533 0.075 -8.035 1.00 0.82 O ATOM 17 CB CYS A 2 -0.961 3.166 -8.759 1.00 0.94 C ATOM 18 SG CYS A 2 -1.612 4.056 -7.306 1.00 0.92 S ATOM 0 HA CYS A 2 1.005 2.959 -7.954 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -0.731 3.891 -9.540 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.742 2.513 -9.149 1.00 0.94 H new ATOM 23 N GLY A 3 0.245 1.295 -6.342 1.00 0.51 N ATOM 24 CA GLY A 3 0.004 0.240 -5.376 1.00 0.60 C ATOM 25 C GLY A 3 -1.473 -0.028 -5.170 1.00 0.51 C ATOM 26 O GLY A 3 -2.219 0.862 -4.749 1.00 0.55 O ATOM 0 H GLY A 3 0.651 2.145 -5.950 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.493 -0.675 -5.711 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.457 0.513 -4.423 1.00 0.60 H new ATOM 30 N ILE A 4 -1.887 -1.253 -5.471 1.00 0.46 N ATOM 31 CA ILE A 4 -3.289 -1.648 -5.375 1.00 0.44 C ATOM 32 C ILE A 4 -3.459 -2.724 -4.330 1.00 0.39 C ATOM 33 O ILE A 4 -2.550 -3.328 -3.755 1.00 0.41 O ATOM 34 CB ILE A 4 -3.825 -2.144 -6.734 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.899 -3.213 -7.327 1.00 0.45 C ATOM 36 CG2 ILE A 4 -3.988 -0.972 -7.692 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.375 -3.768 -8.653 1.00 0.75 C ATOM 0 H ILE A 4 -1.265 -1.997 -5.787 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.864 -0.770 -5.082 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.802 -2.600 -6.578 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.905 -2.786 -7.459 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.803 -4.032 -6.615 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.367 -1.333 -8.648 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.691 -0.253 -7.271 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.023 -0.489 -7.843 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.668 -4.518 -9.008 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.356 -4.226 -8.525 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.444 -2.960 -9.382 1.00 0.75 H new ATOM 49 N LEU A 5 -4.744 -3.007 -4.070 1.00 0.45 N ATOM 50 CA LEU A 5 -5.169 -3.760 -2.882 1.00 0.57 C ATOM 51 C LEU A 5 -4.606 -5.160 -2.853 1.00 0.54 C ATOM 52 O LEU A 5 -4.585 -5.896 -1.867 1.00 0.78 O ATOM 53 CB LEU A 5 -6.702 -3.784 -2.783 1.00 0.72 C ATOM 54 CG LEU A 5 -7.440 -4.594 -3.854 1.00 0.75 C ATOM 55 CD1 LEU A 5 -7.715 -6.011 -3.369 1.00 1.02 C ATOM 56 CD2 LEU A 5 -8.738 -3.904 -4.243 1.00 1.25 C ATOM 0 H LEU A 5 -5.514 -2.722 -4.675 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.766 -3.243 -2.011 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -6.975 -4.181 -1.805 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.063 -2.756 -2.822 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.801 -4.654 -4.735 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -8.240 -6.566 -4.147 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -6.772 -6.508 -3.142 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -8.331 -5.975 -2.471 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -9.249 -4.493 -5.005 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -9.378 -3.812 -3.366 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -8.519 -2.912 -4.638 1.00 1.25 H new ATOM 68 N HIS A 6 -4.121 -5.586 -4.015 1.00 0.45 N ATOM 69 CA HIS A 6 -3.428 -6.868 -4.124 1.00 0.63 C ATOM 70 C HIS A 6 -2.139 -6.689 -4.878 1.00 0.57 C ATOM 71 O HIS A 6 -1.777 -7.322 -5.874 1.00 0.79 O ATOM 72 CB HIS A 6 -4.305 -7.960 -4.768 1.00 0.86 C ATOM 73 CG HIS A 6 -4.930 -7.593 -6.081 1.00 0.90 C ATOM 74 ND1 HIS A 6 -4.246 -7.604 -7.278 1.00 1.09 N ATOM 75 CD2 HIS A 6 -6.194 -7.217 -6.378 1.00 0.95 C ATOM 76 CE1 HIS A 6 -5.065 -7.245 -8.250 1.00 1.23 C ATOM 77 NE2 HIS A 6 -6.252 -7.007 -7.730 1.00 1.17 N ATOM 0 H HIS A 6 -4.193 -5.067 -4.890 1.00 0.45 H new ATOM 0 HA HIS A 6 -3.205 -7.212 -3.114 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.696 -8.853 -4.912 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -5.098 -8.224 -4.069 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -3.263 -7.850 -7.394 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -7.008 -7.103 -5.678 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -4.805 -7.161 -9.295 1.00 1.23 H new ATOM 86 N ASP A 7 -1.376 -5.728 -4.372 1.00 0.37 N ATOM 87 CA ASP A 7 -0.029 -5.469 -4.867 1.00 0.33 C ATOM 88 C ASP A 7 0.928 -5.421 -3.709 1.00 0.31 C ATOM 89 O ASP A 7 0.747 -4.824 -2.645 1.00 0.44 O ATOM 90 CB ASP A 7 0.024 -4.159 -5.655 1.00 0.39 C ATOM 91 CG ASP A 7 1.421 -3.844 -6.152 1.00 0.58 C ATOM 92 OD1 ASP A 7 1.968 -4.639 -6.953 1.00 0.96 O ATOM 93 OD2 ASP A 7 1.984 -2.812 -5.743 1.00 0.97 O ATOM 0 H ASP A 7 -1.669 -5.111 -3.614 1.00 0.37 H new ATOM 0 HA ASP A 7 0.257 -6.276 -5.542 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.656 -4.220 -6.504 1.00 0.39 H new ATOM 0 HB3 ASP A 7 -0.327 -3.343 -5.024 1.00 0.39 H new ATOM 98 N ASN A 8 2.036 -6.120 -3.916 1.00 0.37 N ATOM 99 CA ASN A 8 3.091 -6.209 -2.909 1.00 0.39 C ATOM 100 C ASN A 8 3.825 -4.901 -2.835 1.00 0.41 C ATOM 101 O ASN A 8 4.300 -4.283 -3.791 1.00 0.57 O ATOM 102 CB ASN A 8 4.068 -7.335 -3.237 1.00 0.55 C ATOM 103 CG ASN A 8 3.398 -8.692 -3.270 1.00 1.40 C ATOM 104 OD1 ASN A 8 2.972 -9.161 -4.324 1.00 2.09 O ATOM 105 ND2 ASN A 8 3.289 -9.326 -2.114 1.00 2.19 N ATOM 0 H ASN A 8 2.230 -6.636 -4.774 1.00 0.37 H new ATOM 0 HA ASN A 8 2.632 -6.428 -1.945 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.532 -7.139 -4.204 1.00 0.55 H new ATOM 0 HB3 ASN A 8 4.867 -7.346 -2.496 1.00 0.55 H new ATOM 0 HD21 ASN A 8 2.838 -10.240 -2.074 1.00 2.19 H new ATOM 0 HD22 ASN A 8 3.656 -8.901 -1.263 1.00 2.19 H new ATOM 112 N CYS A 9 3.952 -4.431 -1.601 1.00 0.34 N ATOM 113 CA CYS A 9 4.513 -3.110 -1.345 1.00 0.41 C ATOM 114 C CYS A 9 5.235 -3.092 -0.019 1.00 0.44 C ATOM 115 O CYS A 9 4.855 -3.636 1.022 1.00 0.62 O ATOM 116 CB CYS A 9 3.391 -2.063 -1.364 1.00 0.59 C ATOM 117 SG CYS A 9 3.961 -0.335 -1.261 1.00 1.11 S ATOM 0 H CYS A 9 3.675 -4.943 -0.763 1.00 0.34 H new ATOM 0 HA CYS A 9 5.235 -2.870 -2.126 1.00 0.41 H new ATOM 0 HB2 CYS A 9 2.813 -2.187 -2.280 1.00 0.59 H new ATOM 0 HB3 CYS A 9 2.716 -2.259 -0.531 1.00 0.59 H new ATOM 122 N VAL A 10 6.391 -2.435 -0.056 1.00 0.51 N ATOM 123 CA VAL A 10 7.199 -2.217 1.139 1.00 0.66 C ATOM 124 C VAL A 10 6.816 -0.891 1.755 1.00 0.62 C ATOM 125 O VAL A 10 6.641 0.162 1.143 1.00 0.93 O ATOM 126 CB VAL A 10 8.714 -2.247 0.821 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.098 -1.148 -0.160 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.533 -2.138 2.096 1.00 1.52 C ATOM 0 H VAL A 10 6.791 -2.042 -0.908 1.00 0.51 H new ATOM 0 HA VAL A 10 7.004 -3.026 1.843 1.00 0.66 H new ATOM 0 HB VAL A 10 8.935 -3.205 0.350 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.168 -1.198 -0.361 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.547 -1.282 -1.091 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.854 -0.176 0.269 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.595 -2.161 1.850 1.00 1.52 H new ATOM 0 HG22 VAL A 10 9.298 -1.201 2.600 1.00 1.52 H new ATOM 0 HG23 VAL A 10 9.295 -2.974 2.754 1.00 1.52 H new ATOM 138 N TYR A 11 6.674 -0.938 3.079 1.00 0.92 N ATOM 139 CA TYR A 11 6.125 0.180 3.850 1.00 1.15 C ATOM 140 C TYR A 11 7.029 1.389 3.785 1.00 1.00 C ATOM 141 O TYR A 11 7.916 1.686 4.597 1.00 1.61 O ATOM 142 CB TYR A 11 5.905 -0.242 5.305 1.00 1.97 C ATOM 143 CG TYR A 11 5.055 0.716 6.115 1.00 2.55 C ATOM 144 CD1 TYR A 11 5.615 1.828 6.736 1.00 2.90 C ATOM 145 CD2 TYR A 11 3.692 0.499 6.265 1.00 3.30 C ATOM 146 CE1 TYR A 11 4.838 2.697 7.477 1.00 3.82 C ATOM 147 CE2 TYR A 11 2.909 1.364 7.004 1.00 4.26 C ATOM 148 CZ TYR A 11 3.486 2.461 7.607 1.00 4.46 C ATOM 149 OH TYR A 11 2.707 3.324 8.343 1.00 5.54 O ATOM 0 H TYR A 11 6.934 -1.745 3.645 1.00 0.92 H new ATOM 0 HA TYR A 11 5.167 0.456 3.410 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.435 -1.225 5.318 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.875 -0.347 5.791 1.00 1.97 H new ATOM 0 HD1 TYR A 11 6.674 2.015 6.637 1.00 2.90 H new ATOM 0 HD2 TYR A 11 3.236 -0.361 5.796 1.00 3.30 H new ATOM 0 HE1 TYR A 11 5.287 3.557 7.952 1.00 3.82 H new ATOM 0 HE2 TYR A 11 1.850 1.182 7.109 1.00 4.26 H new ATOM 0 HH TYR A 11 1.777 3.014 8.334 1.00 5.54 H new ATOM 159 N VAL A 12 6.794 2.155 2.728 1.00 0.59 N ATOM 160 CA VAL A 12 7.418 3.458 2.552 1.00 0.92 C ATOM 161 C VAL A 12 6.338 4.489 2.326 1.00 0.73 C ATOM 162 O VAL A 12 5.682 4.634 1.296 1.00 1.16 O ATOM 163 CB VAL A 12 8.439 3.481 1.384 1.00 1.65 C ATOM 164 CG1 VAL A 12 9.669 2.653 1.726 1.00 2.26 C ATOM 165 CG2 VAL A 12 7.811 2.985 0.084 1.00 2.45 C ATOM 0 H VAL A 12 6.166 1.890 1.969 1.00 0.59 H new ATOM 0 HA VAL A 12 7.981 3.687 3.457 1.00 0.92 H new ATOM 0 HB VAL A 12 8.745 4.517 1.236 1.00 1.65 H new ATOM 0 HG11 VAL A 12 10.371 2.683 0.893 1.00 2.26 H new ATOM 0 HG12 VAL A 12 10.146 3.061 2.617 1.00 2.26 H new ATOM 0 HG13 VAL A 12 9.372 1.621 1.913 1.00 2.26 H new ATOM 0 HG21 VAL A 12 8.554 3.014 -0.713 1.00 2.45 H new ATOM 0 HG22 VAL A 12 7.461 1.961 0.216 1.00 2.45 H new ATOM 0 HG23 VAL A 12 6.969 3.625 -0.181 1.00 2.45 H new ATOM 175 N PRO A 13 6.076 5.277 3.387 1.00 1.01 N ATOM 176 CA PRO A 13 4.998 6.272 3.383 1.00 1.29 C ATOM 177 C PRO A 13 5.329 7.507 2.579 1.00 1.09 C ATOM 178 O PRO A 13 4.598 8.035 1.740 1.00 1.07 O ATOM 179 CB PRO A 13 4.827 6.616 4.861 1.00 2.06 C ATOM 180 CG PRO A 13 6.156 6.344 5.483 1.00 2.35 C ATOM 181 CD PRO A 13 6.798 5.248 4.673 1.00 1.71 C ATOM 0 HA PRO A 13 4.095 5.881 2.913 1.00 1.29 H new ATOM 0 HB2 PRO A 13 4.537 7.659 4.992 1.00 2.06 H new ATOM 0 HB3 PRO A 13 4.046 6.009 5.319 1.00 2.06 H new ATOM 0 HG2 PRO A 13 6.775 7.241 5.480 1.00 2.35 H new ATOM 0 HG3 PRO A 13 6.041 6.040 6.523 1.00 2.35 H new ATOM 0 HD2 PRO A 13 7.864 5.427 4.535 1.00 1.71 H new ATOM 0 HD3 PRO A 13 6.698 4.280 5.164 1.00 1.71 H new ATOM 189 N ALA A 14 6.539 8.010 2.829 1.00 1.33 N ATOM 190 CA ALA A 14 6.999 9.259 2.218 1.00 1.64 C ATOM 191 C ALA A 14 6.993 9.143 0.717 1.00 1.58 C ATOM 192 O ALA A 14 6.573 9.993 -0.075 1.00 1.81 O ATOM 193 CB ALA A 14 8.384 9.628 2.724 1.00 2.17 C ATOM 0 H ALA A 14 7.219 7.572 3.451 1.00 1.33 H new ATOM 0 HA ALA A 14 6.312 10.055 2.504 1.00 1.64 H new ATOM 0 HB1 ALA A 14 8.706 10.559 2.257 1.00 2.17 H new ATOM 0 HB2 ALA A 14 8.354 9.756 3.806 1.00 2.17 H new ATOM 0 HB3 ALA A 14 9.087 8.834 2.472 1.00 2.17 H new ATOM 199 N GLN A 15 7.491 7.997 0.270 1.00 1.44 N ATOM 200 CA GLN A 15 7.509 7.675 -1.150 1.00 1.44 C ATOM 201 C GLN A 15 6.504 6.592 -1.430 1.00 1.09 C ATOM 202 O GLN A 15 6.680 5.616 -2.161 1.00 1.16 O ATOM 203 CB GLN A 15 8.915 7.239 -1.582 1.00 1.84 C ATOM 204 CG GLN A 15 9.052 6.990 -3.079 1.00 2.46 C ATOM 205 CD GLN A 15 10.459 6.591 -3.478 1.00 2.98 C ATOM 206 OE1 GLN A 15 11.439 7.004 -2.857 1.00 3.41 O ATOM 207 NE2 GLN A 15 10.572 5.790 -4.525 1.00 3.57 N ATOM 0 H GLN A 15 7.888 7.275 0.871 1.00 1.44 H new ATOM 0 HA GLN A 15 7.242 8.562 -1.725 1.00 1.44 H new ATOM 0 HB2 GLN A 15 9.630 8.006 -1.284 1.00 1.84 H new ATOM 0 HB3 GLN A 15 9.183 6.328 -1.046 1.00 1.84 H new ATOM 0 HG2 GLN A 15 8.357 6.205 -3.378 1.00 2.46 H new ATOM 0 HG3 GLN A 15 8.767 7.892 -3.621 1.00 2.46 H new ATOM 0 HE21 GLN A 15 9.736 5.469 -5.014 1.00 3.57 H new ATOM 0 HE22 GLN A 15 11.495 5.494 -4.843 1.00 3.57 H new ATOM 216 N ASN A 16 5.346 6.762 -0.788 1.00 0.85 N ATOM 217 CA ASN A 16 4.218 5.842 -0.957 1.00 0.74 C ATOM 218 C ASN A 16 3.776 5.812 -2.404 1.00 0.63 C ATOM 219 O ASN A 16 3.239 6.739 -3.017 1.00 0.65 O ATOM 220 CB ASN A 16 3.055 6.246 -0.036 1.00 0.93 C ATOM 221 CG ASN A 16 1.758 5.517 -0.341 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.529 4.397 0.114 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.887 6.168 -1.094 1.00 1.28 N ATOM 0 H ASN A 16 5.164 7.532 -0.144 1.00 0.85 H new ATOM 0 HA ASN A 16 4.539 4.838 -0.678 1.00 0.74 H new ATOM 0 HB2 ASN A 16 3.337 6.051 0.999 1.00 0.93 H new ATOM 0 HB3 ASN A 16 2.888 7.320 -0.124 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.013 5.743 -1.317 1.00 1.28 H new ATOM 0 HD22 ASN A 16 1.115 7.095 -1.452 1.00 1.28 H new ATOM 230 N PRO A 17 4.011 4.647 -3.041 1.00 0.65 N ATOM 231 CA PRO A 17 3.657 4.407 -4.437 1.00 0.61 C ATOM 232 C PRO A 17 2.288 3.794 -4.572 1.00 0.60 C ATOM 233 O PRO A 17 1.780 3.353 -5.604 1.00 0.86 O ATOM 234 CB PRO A 17 4.737 3.423 -4.877 1.00 0.79 C ATOM 235 CG PRO A 17 5.066 2.630 -3.652 1.00 0.94 C ATOM 236 CD PRO A 17 4.659 3.459 -2.452 1.00 0.84 C ATOM 0 HA PRO A 17 3.615 5.320 -5.031 1.00 0.61 H new ATOM 0 HB2 PRO A 17 4.379 2.778 -5.679 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.615 3.946 -5.256 1.00 0.79 H new ATOM 0 HG2 PRO A 17 4.536 1.677 -3.658 1.00 0.94 H new ATOM 0 HG3 PRO A 17 6.131 2.402 -3.617 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.975 2.912 -1.803 1.00 0.84 H new ATOM 0 HD3 PRO A 17 5.522 3.735 -1.846 1.00 0.84 H new ATOM 244 N CYS A 18 1.628 3.771 -3.424 1.00 0.52 N ATOM 245 CA CYS A 18 0.323 3.150 -3.284 1.00 0.52 C ATOM 246 C CYS A 18 -0.749 4.188 -3.491 1.00 0.44 C ATOM 247 O CYS A 18 -0.707 5.352 -3.084 1.00 0.49 O ATOM 248 CB CYS A 18 0.213 2.529 -1.893 1.00 0.71 C ATOM 249 SG CYS A 18 -1.009 1.192 -1.757 1.00 1.03 S ATOM 0 H CYS A 18 1.985 4.184 -2.562 1.00 0.52 H new ATOM 0 HA CYS A 18 0.196 2.366 -4.031 1.00 0.52 H new ATOM 0 HB2 CYS A 18 1.190 2.141 -1.604 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -0.043 3.312 -1.179 1.00 0.71 H new ATOM 254 N CYS A 19 -1.799 3.753 -4.183 1.00 0.43 N ATOM 255 CA CYS A 19 -2.921 4.630 -4.507 1.00 0.44 C ATOM 256 C CYS A 19 -3.550 5.123 -3.227 1.00 0.40 C ATOM 257 O CYS A 19 -3.954 4.409 -2.306 1.00 0.41 O ATOM 258 CB CYS A 19 -3.961 3.886 -5.348 1.00 0.56 C ATOM 259 SG CYS A 19 -3.295 3.031 -6.822 1.00 1.12 S ATOM 0 H CYS A 19 -1.896 2.799 -4.530 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.555 5.477 -5.087 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.460 3.152 -4.715 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -4.721 4.597 -5.672 1.00 0.56 H new ATOM 264 N ARG A 20 -3.627 6.453 -3.145 1.00 0.50 N ATOM 265 CA ARG A 20 -4.142 7.141 -1.957 1.00 0.57 C ATOM 266 C ARG A 20 -5.522 6.640 -1.629 1.00 0.49 C ATOM 267 O ARG A 20 -6.493 6.631 -2.386 1.00 0.63 O ATOM 268 CB ARG A 20 -4.164 8.654 -2.172 1.00 0.81 C ATOM 269 CG ARG A 20 -4.575 9.454 -0.942 1.00 1.60 C ATOM 270 CD ARG A 20 -3.504 9.438 0.147 1.00 2.27 C ATOM 271 NE ARG A 20 -3.306 8.111 0.745 1.00 2.90 N ATOM 272 CZ ARG A 20 -3.877 7.713 1.885 1.00 3.86 C ATOM 273 NH1 ARG A 20 -4.757 8.488 2.505 1.00 4.34 N ATOM 274 NH2 ARG A 20 -3.574 6.527 2.394 1.00 4.72 N ATOM 0 H ARG A 20 -3.336 7.081 -3.894 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.478 6.926 -1.119 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -3.173 8.979 -2.488 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -4.850 8.884 -2.987 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -4.778 10.485 -1.233 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -5.503 9.047 -0.541 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -2.560 9.783 -0.275 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -3.780 10.144 0.930 1.00 2.27 H new ATOM 0 HE ARG A 20 -2.695 7.453 0.260 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -5.003 9.396 2.112 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -5.188 8.176 3.375 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -2.907 5.922 1.915 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -4.008 6.220 3.264 1.00 4.72 H new ATOM 288 N GLY A 21 -5.622 6.190 -0.390 1.00 0.42 N ATOM 289 CA GLY A 21 -6.805 5.494 0.068 1.00 0.43 C ATOM 290 C GLY A 21 -6.453 4.072 0.420 1.00 0.40 C ATOM 291 O GLY A 21 -6.997 3.487 1.357 1.00 0.55 O ATOM 0 H GLY A 21 -4.894 6.296 0.316 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -7.223 6.001 0.937 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.570 5.508 -0.708 1.00 0.43 H new ATOM 295 N LEU A 22 -5.518 3.529 -0.345 1.00 0.31 N ATOM 296 CA LEU A 22 -4.928 2.239 -0.056 1.00 0.33 C ATOM 297 C LEU A 22 -3.577 2.490 0.539 1.00 0.39 C ATOM 298 O LEU A 22 -2.722 3.258 0.085 1.00 0.50 O ATOM 299 CB LEU A 22 -4.793 1.386 -1.320 1.00 0.38 C ATOM 300 CG LEU A 22 -6.101 1.060 -2.046 1.00 0.48 C ATOM 301 CD1 LEU A 22 -6.647 2.275 -2.783 1.00 1.25 C ATOM 302 CD2 LEU A 22 -5.895 -0.094 -3.006 1.00 1.15 C ATOM 0 H LEU A 22 -5.149 3.975 -1.185 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.568 1.688 0.633 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -4.132 1.903 -2.016 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -4.304 0.449 -1.053 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.837 0.769 -1.296 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -7.576 2.008 -3.287 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -6.839 3.077 -2.070 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -5.918 2.611 -3.520 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -6.833 -0.315 -3.515 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -5.137 0.176 -3.742 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -5.566 -0.974 -2.452 1.00 1.15 H new ATOM 314 N GLN A 23 -3.349 1.825 1.653 1.00 0.43 N ATOM 315 CA GLN A 23 -2.120 2.018 2.396 1.00 0.54 C ATOM 316 C GLN A 23 -1.179 0.883 2.123 1.00 0.41 C ATOM 317 O GLN A 23 -1.454 -0.322 2.155 1.00 0.42 O ATOM 318 CB GLN A 23 -2.402 2.139 3.894 1.00 0.76 C ATOM 319 CG GLN A 23 -1.166 2.476 4.717 1.00 1.45 C ATOM 320 CD GLN A 23 -0.458 3.735 4.234 1.00 2.11 C ATOM 321 OE1 GLN A 23 -1.085 4.666 3.723 1.00 2.66 O ATOM 322 NE2 GLN A 23 0.858 3.764 4.369 1.00 2.84 N ATOM 0 H GLN A 23 -3.994 1.150 2.062 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.655 2.948 2.069 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -3.156 2.910 4.053 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -2.824 1.201 4.254 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -1.454 2.605 5.760 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -0.471 1.637 4.680 1.00 1.45 H new ATOM 0 HE21 GLN A 23 1.344 2.976 4.797 1.00 2.84 H new ATOM 0 HE22 GLN A 23 1.386 4.574 4.046 1.00 2.84 H new ATOM 331 N CYS A 24 0.037 1.296 1.807 1.00 0.46 N ATOM 332 CA CYS A 24 1.132 0.377 1.578 1.00 0.44 C ATOM 333 C CYS A 24 1.612 -0.154 2.899 1.00 0.40 C ATOM 334 O CYS A 24 2.321 0.447 3.708 1.00 0.57 O ATOM 335 CB CYS A 24 2.267 1.083 0.836 1.00 0.61 C ATOM 336 SG CYS A 24 3.796 0.109 0.712 1.00 1.14 S ATOM 0 H CYS A 24 0.290 2.279 1.703 1.00 0.46 H new ATOM 0 HA CYS A 24 0.790 -0.454 0.961 1.00 0.44 H new ATOM 0 HB2 CYS A 24 1.928 1.335 -0.169 1.00 0.61 H new ATOM 0 HB3 CYS A 24 2.488 2.022 1.343 1.00 0.61 H new ATOM 341 N ARG A 25 1.165 -1.375 3.165 1.00 0.35 N ATOM 342 CA ARG A 25 1.515 -2.083 4.388 1.00 0.45 C ATOM 343 C ARG A 25 2.641 -3.035 4.086 1.00 0.43 C ATOM 344 O ARG A 25 2.890 -3.508 2.982 1.00 0.56 O ATOM 345 CB ARG A 25 0.290 -2.836 4.921 1.00 0.57 C ATOM 346 CG ARG A 25 0.555 -3.662 6.170 1.00 1.37 C ATOM 347 CD ARG A 25 -0.714 -4.337 6.656 1.00 1.70 C ATOM 348 NE ARG A 25 -0.446 -5.344 7.675 1.00 2.29 N ATOM 349 CZ ARG A 25 -1.361 -6.187 8.140 1.00 2.97 C ATOM 350 NH1 ARG A 25 -2.627 -6.075 7.761 1.00 3.32 N ATOM 351 NH2 ARG A 25 -1.016 -7.126 9.005 1.00 3.76 N ATOM 0 H ARG A 25 0.552 -1.900 2.541 1.00 0.35 H new ATOM 0 HA ARG A 25 1.837 -1.378 5.155 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.499 -2.115 5.137 1.00 0.57 H new ATOM 0 HB3 ARG A 25 -0.086 -3.494 4.138 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.313 -4.416 5.958 1.00 1.37 H new ATOM 0 HG3 ARG A 25 0.954 -3.021 6.956 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -1.392 -3.585 7.060 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -1.222 -4.803 5.812 1.00 1.70 H new ATOM 0 HE ARG A 25 0.499 -5.405 8.053 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -2.901 -5.339 7.110 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -3.326 -6.725 8.121 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -0.047 -7.203 9.315 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -1.719 -7.773 9.362 1.00 3.76 H new ATOM 365 N TYR A 26 3.390 -3.341 5.153 1.00 0.57 N ATOM 366 CA TYR A 26 4.569 -4.215 5.080 1.00 0.66 C ATOM 367 C TYR A 26 4.254 -5.493 4.345 1.00 0.54 C ATOM 368 O TYR A 26 3.778 -6.517 4.842 1.00 0.68 O ATOM 369 CB TYR A 26 5.084 -4.551 6.483 1.00 0.94 C ATOM 370 CG TYR A 26 5.776 -3.404 7.181 1.00 1.57 C ATOM 371 CD1 TYR A 26 7.098 -3.082 6.898 1.00 2.34 C ATOM 372 CD2 TYR A 26 5.101 -2.637 8.119 1.00 2.25 C ATOM 373 CE1 TYR A 26 7.726 -2.029 7.535 1.00 3.40 C ATOM 374 CE2 TYR A 26 5.720 -1.583 8.759 1.00 3.35 C ATOM 375 CZ TYR A 26 7.068 -1.303 8.463 1.00 3.83 C ATOM 376 OH TYR A 26 7.651 -0.236 9.111 1.00 5.02 O ATOM 0 H TYR A 26 3.196 -2.990 6.091 1.00 0.57 H new ATOM 0 HA TYR A 26 5.342 -3.675 4.533 1.00 0.66 H new ATOM 0 HB2 TYR A 26 4.245 -4.881 7.096 1.00 0.94 H new ATOM 0 HB3 TYR A 26 5.777 -5.389 6.412 1.00 0.94 H new ATOM 0 HD1 TYR A 26 7.643 -3.664 6.169 1.00 2.34 H new ATOM 0 HD2 TYR A 26 4.072 -2.869 8.353 1.00 2.25 H new ATOM 0 HE1 TYR A 26 8.749 -1.786 7.289 1.00 3.40 H new ATOM 0 HE2 TYR A 26 5.179 -0.982 9.475 1.00 3.35 H new ATOM 0 HH TYR A 26 7.010 0.154 9.741 1.00 5.02 H new ATOM 386 N GLY A 27 4.519 -5.435 3.046 1.00 0.43 N ATOM 387 CA GLY A 27 4.369 -6.598 2.201 1.00 0.42 C ATOM 388 C GLY A 27 3.373 -6.373 1.084 1.00 0.34 C ATOM 389 O GLY A 27 3.564 -6.860 -0.029 1.00 0.39 O ATOM 0 H GLY A 27 4.837 -4.595 2.562 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.337 -6.861 1.774 1.00 0.42 H new ATOM 0 HA3 GLY A 27 4.047 -7.445 2.807 1.00 0.42 H new ATOM 393 N LYS A 28 2.323 -5.606 1.361 1.00 0.32 N ATOM 394 CA LYS A 28 1.238 -5.439 0.401 1.00 0.38 C ATOM 395 C LYS A 28 0.434 -4.203 0.706 1.00 0.29 C ATOM 396 O LYS A 28 0.269 -3.693 1.817 1.00 0.28 O ATOM 397 CB LYS A 28 0.326 -6.673 0.405 1.00 0.60 C ATOM 398 CG LYS A 28 -0.226 -7.034 1.779 1.00 0.68 C ATOM 399 CD LYS A 28 -1.102 -8.275 1.711 1.00 1.17 C ATOM 400 CE LYS A 28 -1.612 -8.683 3.085 1.00 1.65 C ATOM 401 NZ LYS A 28 -0.507 -9.070 4.002 1.00 2.20 N ATOM 0 H LYS A 28 2.201 -5.094 2.235 1.00 0.32 H new ATOM 0 HA LYS A 28 1.679 -5.327 -0.590 1.00 0.38 H new ATOM 0 HB2 LYS A 28 -0.508 -6.498 -0.275 1.00 0.60 H new ATOM 0 HB3 LYS A 28 0.883 -7.524 0.014 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.598 -7.205 2.471 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.805 -6.198 2.172 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -1.948 -8.087 1.050 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -0.534 -9.097 1.275 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -2.173 -7.857 3.523 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -2.304 -9.518 2.980 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -0.901 -9.545 4.839 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 0.142 -9.717 3.510 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 0.012 -8.219 4.299 1.00 2.20 H new ATOM 415 N CYS A 29 -0.116 -3.667 -0.376 1.00 0.32 N ATOM 416 CA CYS A 29 -1.040 -2.546 -0.303 1.00 0.33 C ATOM 417 C CYS A 29 -2.404 -3.047 0.064 1.00 0.34 C ATOM 418 O CYS A 29 -3.000 -3.977 -0.478 1.00 0.52 O ATOM 419 CB CYS A 29 -1.109 -1.807 -1.636 1.00 0.48 C ATOM 420 SG CYS A 29 0.124 -0.489 -1.833 1.00 0.95 S ATOM 0 H CYS A 29 0.066 -3.996 -1.324 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.682 -1.851 0.457 1.00 0.33 H new ATOM 0 HB2 CYS A 29 -0.983 -2.528 -2.443 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -2.104 -1.376 -1.746 1.00 0.48 H new ATOM 425 N LEU A 30 -2.959 -2.387 1.068 1.00 0.32 N ATOM 426 CA LEU A 30 -4.272 -2.741 1.577 1.00 0.38 C ATOM 427 C LEU A 30 -5.127 -1.513 1.668 1.00 0.33 C ATOM 428 O LEU A 30 -4.762 -0.401 2.061 1.00 0.45 O ATOM 429 CB LEU A 30 -4.146 -3.408 2.948 1.00 0.53 C ATOM 430 CG LEU A 30 -3.431 -4.763 2.951 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.270 -5.276 4.372 1.00 1.35 C ATOM 432 CD2 LEU A 30 -4.195 -5.773 2.107 1.00 1.19 C ATOM 0 H LEU A 30 -2.518 -1.601 1.547 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.741 -3.448 0.893 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.612 -2.732 3.615 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.145 -3.542 3.363 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.441 -4.629 2.516 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.760 -6.239 4.355 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.682 -4.564 4.951 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.252 -5.393 4.830 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.672 -6.729 2.121 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -5.198 -5.902 2.514 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -4.263 -5.412 1.081 1.00 1.19 H new ATOM 444 N VAL A 31 -6.374 -1.715 1.259 1.00 0.44 N ATOM 445 CA VAL A 31 -7.385 -0.669 1.325 1.00 0.51 C ATOM 446 C VAL A 31 -7.683 -0.359 2.769 1.00 0.58 C ATOM 447 O VAL A 31 -7.622 -1.163 3.704 1.00 0.86 O ATOM 448 CB VAL A 31 -8.692 -1.089 0.613 1.00 0.82 C ATOM 449 CG1 VAL A 31 -8.468 -1.243 -0.881 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.243 -2.380 1.201 1.00 1.54 C ATOM 0 H VAL A 31 -6.710 -2.599 0.876 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.993 0.212 0.816 1.00 0.51 H new ATOM 0 HB VAL A 31 -9.426 -0.299 0.773 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -9.401 -1.539 -1.360 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -8.131 -0.294 -1.298 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -7.711 -2.007 -1.059 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -10.162 -2.653 0.682 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.509 -3.177 1.082 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -9.453 -2.236 2.261 1.00 1.54 H new ATOM 460 N GLN A 32 -8.017 0.906 2.990 1.00 0.61 N ATOM 461 CA GLN A 32 -8.406 1.368 4.314 1.00 0.89 C ATOM 462 C GLN A 32 -9.805 0.896 4.595 1.00 1.12 C ATOM 463 O GLN A 32 -10.852 1.451 4.246 1.00 1.44 O ATOM 464 CB GLN A 32 -8.300 2.895 4.410 1.00 1.14 C ATOM 465 CG GLN A 32 -8.757 3.471 5.745 1.00 1.54 C ATOM 466 CD GLN A 32 -8.118 2.793 6.946 1.00 2.11 C ATOM 467 OE1 GLN A 32 -6.997 2.285 6.879 1.00 2.63 O ATOM 468 NE2 GLN A 32 -8.833 2.790 8.058 1.00 2.71 N ATOM 0 H GLN A 32 -8.026 1.629 2.270 1.00 0.61 H new ATOM 0 HA GLN A 32 -7.731 0.955 5.064 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -7.264 3.188 4.236 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -8.895 3.340 3.612 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -8.524 4.535 5.772 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -9.841 3.380 5.820 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -9.757 3.222 8.071 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -8.461 2.356 8.903 1.00 2.71 H new