USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 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 Set 1.1: A 32 TYR OH : rot 180:sc= 0.166 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.232 K(o=-0.066,f=-2!) USER MOD Set 2.1: A 24 THR OG1 : rot 18:sc= 1.08 USER MOD Set 2.2: A 26 GLN : amide:sc= 1.18 K(o=2.3,f=0.71) USER MOD Set 3.1: A 2 GLN : amide:sc= -0.666 K(o=-2,f=-3.7) USER MOD Set 3.2: A 13 TYR OH : rot 120:sc= -1.37 USER MOD Single : A 1 THR N :NH3+ 138:sc= 0.364 (180deg=0.0361) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.0462 F(o=-1.6,f=-0.046) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.624 K(o=0.62,f=-0.7) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00176 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0478 USER MOD Single : A 23 THR OG1 : rot -42:sc= 0.378 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0644 F(o=-3.3!,f=-0.064) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 158:sc= 0.0852 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 5.002 2.419 9.033 1.00 0.00 N ATOM 2 CA THR A 1 3.974 3.186 8.384 1.00 0.00 C ATOM 3 C THR A 1 4.250 3.158 6.884 1.00 0.00 C ATOM 4 O THR A 1 5.413 3.118 6.475 1.00 0.00 O ATOM 5 CB THR A 1 4.042 4.616 8.919 1.00 0.00 C ATOM 6 OG1 THR A 1 4.214 4.550 10.348 1.00 0.00 O ATOM 7 CG2 THR A 1 2.762 5.374 8.615 1.00 0.00 C ATOM 0 H1 THR A 1 5.312 2.913 9.894 1.00 0.00 H new ATOM 0 H2 THR A 1 4.628 1.482 9.287 1.00 0.00 H new ATOM 0 H3 THR A 1 5.810 2.306 8.388 1.00 0.00 H new ATOM 0 HA THR A 1 2.981 2.781 8.576 1.00 0.00 H new ATOM 0 HB THR A 1 4.872 5.137 8.442 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.262 5.458 10.714 1.00 0.00 H new ATOM 0 HG21 THR A 1 2.838 6.388 9.007 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.609 5.412 7.536 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.919 4.866 9.083 1.00 0.00 H new ATOM 17 N GLN A 2 3.217 3.129 6.075 1.00 0.00 N ATOM 18 CA GLN A 2 3.391 3.037 4.652 1.00 0.00 C ATOM 19 C GLN A 2 3.509 4.427 4.028 1.00 0.00 C ATOM 20 O GLN A 2 2.629 5.276 4.200 1.00 0.00 O ATOM 21 CB GLN A 2 2.247 2.246 4.017 1.00 0.00 C ATOM 22 CG GLN A 2 2.470 1.947 2.549 1.00 0.00 C ATOM 23 CD GLN A 2 3.767 1.204 2.314 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.806 1.812 2.123 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.720 -0.091 2.324 1.00 0.00 N ATOM 0 H GLN A 2 2.246 3.168 6.383 1.00 0.00 H new ATOM 0 HA GLN A 2 4.320 2.502 4.456 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.119 1.308 4.557 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.319 2.807 4.130 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.638 1.354 2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.479 2.880 1.986 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.833 -0.568 2.487 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.570 -0.633 2.169 1.00 0.00 H new ATOM 34 N SER A 3 4.611 4.655 3.348 1.00 0.00 N ATOM 35 CA SER A 3 4.877 5.908 2.686 1.00 0.00 C ATOM 36 C SER A 3 3.943 6.160 1.479 1.00 0.00 C ATOM 37 O SER A 3 3.215 5.265 1.015 1.00 0.00 O ATOM 38 CB SER A 3 6.372 6.014 2.279 1.00 0.00 C ATOM 39 OG SER A 3 6.808 5.081 1.226 1.00 0.00 O ATOM 0 H SER A 3 5.355 3.966 3.239 1.00 0.00 H new ATOM 0 HA SER A 3 4.661 6.697 3.407 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.568 7.032 1.943 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.985 5.847 3.165 1.00 0.00 H new ATOM 0 HG SER A 3 7.759 5.223 1.037 1.00 0.00 H new ATOM 44 N HIS A 4 3.975 7.382 0.986 1.00 0.00 N ATOM 45 CA HIS A 4 3.163 7.819 -0.127 1.00 0.00 C ATOM 46 C HIS A 4 3.614 7.063 -1.378 1.00 0.00 C ATOM 47 O HIS A 4 4.807 7.008 -1.667 1.00 0.00 O ATOM 48 CB HIS A 4 3.350 9.343 -0.290 1.00 0.00 C ATOM 49 CG HIS A 4 2.378 10.055 -1.191 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.083 9.814 -1.472 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 2.679 11.230 -1.823 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 0.635 10.840 -2.249 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 1.613 11.683 -2.443 1.00 0.00 N flip ATOM 0 H HIS A 4 4.581 8.114 1.358 1.00 0.00 H new ATOM 0 HA HIS A 4 2.106 7.613 0.039 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.294 9.799 0.698 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.357 9.523 -0.667 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.537 9.011 -1.160 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.645 11.712 -1.814 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.367 10.940 -2.641 1.00 0.00 H new ATOM 62 N TYR A 5 2.642 6.479 -2.086 1.00 0.00 N ATOM 63 CA TYR A 5 2.842 5.628 -3.285 1.00 0.00 C ATOM 64 C TYR A 5 3.235 4.196 -2.934 1.00 0.00 C ATOM 65 O TYR A 5 3.493 3.377 -3.833 1.00 0.00 O ATOM 66 CB TYR A 5 3.788 6.223 -4.354 1.00 0.00 C ATOM 67 CG TYR A 5 3.301 7.517 -4.973 1.00 0.00 C ATOM 68 CD1 TYR A 5 3.692 8.738 -4.466 1.00 0.00 C ATOM 69 CD2 TYR A 5 2.447 7.506 -6.063 1.00 0.00 C ATOM 70 CE1 TYR A 5 3.245 9.915 -5.020 1.00 0.00 C ATOM 71 CE2 TYR A 5 1.997 8.683 -6.627 1.00 0.00 C ATOM 72 CZ TYR A 5 2.401 9.884 -6.098 1.00 0.00 C ATOM 73 OH TYR A 5 1.944 11.066 -6.638 1.00 0.00 O ATOM 0 H TYR A 5 1.658 6.583 -1.840 1.00 0.00 H new ATOM 0 HA TYR A 5 1.857 5.601 -3.750 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.764 6.396 -3.901 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.930 5.487 -5.145 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.361 8.771 -3.619 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.128 6.562 -6.479 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.559 10.862 -4.606 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.332 8.659 -7.478 1.00 0.00 H new ATOM 0 HH TYR A 5 1.356 10.873 -7.398 1.00 0.00 H new ATOM 83 N GLY A 6 3.238 3.887 -1.646 1.00 0.00 N ATOM 84 CA GLY A 6 3.529 2.546 -1.200 1.00 0.00 C ATOM 85 C GLY A 6 2.272 1.706 -1.138 1.00 0.00 C ATOM 86 O GLY A 6 1.155 2.247 -1.228 1.00 0.00 O ATOM 0 H GLY A 6 3.042 4.551 -0.897 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.247 2.082 -1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.996 2.580 -0.216 1.00 0.00 H new ATOM 90 N GLN A 7 2.439 0.412 -0.955 1.00 0.00 N ATOM 91 CA GLN A 7 1.332 -0.520 -0.937 1.00 0.00 C ATOM 92 C GLN A 7 0.711 -0.594 0.456 1.00 0.00 C ATOM 93 O GLN A 7 1.307 -1.098 1.383 1.00 0.00 O ATOM 94 CB GLN A 7 1.784 -1.894 -1.430 1.00 0.00 C ATOM 95 CG GLN A 7 0.676 -2.935 -1.535 1.00 0.00 C ATOM 96 CD GLN A 7 1.193 -4.246 -2.090 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.354 -4.594 -1.910 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.348 -4.990 -2.743 1.00 0.00 N ATOM 0 H GLN A 7 3.350 -0.024 -0.814 1.00 0.00 H new ATOM 0 HA GLN A 7 0.560 -0.162 -1.618 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.247 -1.778 -2.410 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.554 -2.271 -0.756 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.239 -3.103 -0.550 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.120 -2.556 -2.176 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.612 -4.674 -2.877 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.646 -5.889 -3.121 1.00 0.00 H new ATOM 107 N CYS A 8 -0.494 -0.115 0.572 1.00 0.00 N ATOM 108 CA CYS A 8 -1.161 0.024 1.867 1.00 0.00 C ATOM 109 C CYS A 8 -2.070 -1.147 2.242 1.00 0.00 C ATOM 110 O CYS A 8 -2.951 -1.007 3.094 1.00 0.00 O ATOM 111 CB CYS A 8 -1.953 1.301 1.873 1.00 0.00 C ATOM 112 SG CYS A 8 -3.058 1.471 0.443 1.00 0.00 S ATOM 0 H CYS A 8 -1.056 0.195 -0.221 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.373 0.037 2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.544 1.349 2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.265 2.146 1.894 1.00 0.00 H new ATOM 117 N GLY A 9 -1.873 -2.291 1.643 1.00 0.00 N ATOM 118 CA GLY A 9 -2.651 -3.428 2.076 1.00 0.00 C ATOM 119 C GLY A 9 -3.642 -3.925 1.083 1.00 0.00 C ATOM 120 O GLY A 9 -4.835 -3.617 1.169 1.00 0.00 O ATOM 0 H GLY A 9 -1.211 -2.462 0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.970 -4.242 2.326 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.179 -3.161 2.992 1.00 0.00 H new ATOM 124 N GLY A 10 -3.165 -4.681 0.147 1.00 0.00 N ATOM 125 CA GLY A 10 -4.037 -5.320 -0.792 1.00 0.00 C ATOM 126 C GLY A 10 -4.255 -6.740 -0.357 1.00 0.00 C ATOM 127 O GLY A 10 -3.734 -7.138 0.699 1.00 0.00 O ATOM 0 H GLY A 10 -2.173 -4.873 0.010 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.988 -4.791 -0.845 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.601 -5.293 -1.791 1.00 0.00 H new ATOM 131 N ILE A 11 -5.004 -7.503 -1.122 1.00 0.00 N ATOM 132 CA ILE A 11 -5.231 -8.914 -0.815 1.00 0.00 C ATOM 133 C ILE A 11 -3.890 -9.653 -0.700 1.00 0.00 C ATOM 134 O ILE A 11 -3.093 -9.664 -1.638 1.00 0.00 O ATOM 135 CB ILE A 11 -6.114 -9.603 -1.899 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.499 -8.940 -1.962 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.244 -11.100 -1.621 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.422 -9.513 -3.024 1.00 0.00 C ATOM 0 H ILE A 11 -5.472 -7.176 -1.967 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.760 -8.962 0.137 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.628 -9.480 -2.867 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.980 -9.038 -0.989 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.370 -7.874 -2.147 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.864 -11.560 -2.390 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.255 -11.559 -1.630 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.705 -11.250 -0.645 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.377 -8.987 -2.998 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.966 -9.390 -4.007 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.586 -10.573 -2.830 1.00 0.00 H new ATOM 150 N GLY A 12 -3.613 -10.173 0.474 1.00 0.00 N ATOM 151 CA GLY A 12 -2.403 -10.924 0.686 1.00 0.00 C ATOM 152 C GLY A 12 -1.344 -10.106 1.391 1.00 0.00 C ATOM 153 O GLY A 12 -0.568 -10.637 2.195 1.00 0.00 O ATOM 0 H GLY A 12 -4.212 -10.088 1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.627 -11.813 1.276 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.017 -11.267 -0.274 1.00 0.00 H new ATOM 157 N TYR A 13 -1.346 -8.816 1.144 1.00 0.00 N ATOM 158 CA TYR A 13 -0.356 -7.938 1.706 1.00 0.00 C ATOM 159 C TYR A 13 -0.864 -7.369 3.016 1.00 0.00 C ATOM 160 O TYR A 13 -1.719 -6.487 3.040 1.00 0.00 O ATOM 161 CB TYR A 13 -0.004 -6.813 0.722 1.00 0.00 C ATOM 162 CG TYR A 13 1.136 -5.918 1.177 1.00 0.00 C ATOM 163 CD1 TYR A 13 2.450 -6.255 0.911 1.00 0.00 C ATOM 164 CD2 TYR A 13 0.895 -4.735 1.858 1.00 0.00 C ATOM 165 CE1 TYR A 13 3.494 -5.440 1.310 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.925 -3.921 2.263 1.00 0.00 C ATOM 167 CZ TYR A 13 3.222 -4.274 1.986 1.00 0.00 C ATOM 168 OH TYR A 13 4.249 -3.457 2.377 1.00 0.00 O ATOM 0 H TYR A 13 -2.033 -8.351 0.550 1.00 0.00 H new ATOM 0 HA TYR A 13 0.554 -8.507 1.898 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.259 -7.256 -0.239 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.890 -6.199 0.559 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.665 -7.172 0.382 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.123 -4.447 2.075 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.515 -5.717 1.092 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.715 -3.006 2.798 1.00 0.00 H new ATOM 0 HH TYR A 13 4.143 -2.576 1.960 1.00 0.00 H new ATOM 178 N SER A 14 -0.341 -7.879 4.084 1.00 0.00 N ATOM 179 CA SER A 14 -0.735 -7.486 5.402 1.00 0.00 C ATOM 180 C SER A 14 0.417 -6.769 6.107 1.00 0.00 C ATOM 181 O SER A 14 0.507 -6.767 7.339 1.00 0.00 O ATOM 182 CB SER A 14 -1.140 -8.726 6.156 1.00 0.00 C ATOM 183 OG SER A 14 -2.120 -9.463 5.421 1.00 0.00 O ATOM 0 H SER A 14 0.386 -8.594 4.066 1.00 0.00 H new ATOM 0 HA SER A 14 -1.574 -6.792 5.358 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.265 -9.351 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.540 -8.451 7.132 1.00 0.00 H new ATOM 0 HG SER A 14 -2.371 -10.266 5.924 1.00 0.00 H new ATOM 189 N GLY A 15 1.280 -6.139 5.313 1.00 0.00 N ATOM 190 CA GLY A 15 2.425 -5.417 5.845 1.00 0.00 C ATOM 191 C GLY A 15 2.033 -4.058 6.415 1.00 0.00 C ATOM 192 O GLY A 15 1.029 -3.960 7.128 1.00 0.00 O ATOM 0 H GLY A 15 1.204 -6.116 4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.899 -6.014 6.625 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.164 -5.279 5.056 1.00 0.00 H new ATOM 196 N PRO A 16 2.815 -3.000 6.175 1.00 0.00 N ATOM 197 CA PRO A 16 2.433 -1.665 6.600 1.00 0.00 C ATOM 198 C PRO A 16 1.228 -1.175 5.801 1.00 0.00 C ATOM 199 O PRO A 16 1.337 -0.824 4.624 1.00 0.00 O ATOM 200 CB PRO A 16 3.672 -0.801 6.340 1.00 0.00 C ATOM 201 CG PRO A 16 4.495 -1.566 5.357 1.00 0.00 C ATOM 202 CD PRO A 16 4.130 -3.022 5.508 1.00 0.00 C ATOM 0 HA PRO A 16 2.133 -1.628 7.647 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.393 0.175 5.943 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.226 -0.623 7.261 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.298 -1.223 4.341 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.558 -1.414 5.544 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.077 -3.521 4.541 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.869 -3.558 6.103 1.00 0.00 H new ATOM 210 N THR A 17 0.087 -1.223 6.422 1.00 0.00 N ATOM 211 CA THR A 17 -1.140 -0.878 5.775 1.00 0.00 C ATOM 212 C THR A 17 -1.585 0.533 6.129 1.00 0.00 C ATOM 213 O THR A 17 -2.348 1.163 5.393 1.00 0.00 O ATOM 214 CB THR A 17 -2.235 -1.903 6.136 1.00 0.00 C ATOM 215 OG1 THR A 17 -2.339 -2.019 7.569 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.896 -3.271 5.551 1.00 0.00 C ATOM 0 H THR A 17 -0.017 -1.504 7.397 1.00 0.00 H new ATOM 0 HA THR A 17 -0.971 -0.903 4.698 1.00 0.00 H new ATOM 0 HB THR A 17 -3.182 -1.559 5.721 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.036 -2.669 7.795 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.678 -3.983 5.814 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.825 -3.195 4.466 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.943 -3.613 5.954 1.00 0.00 H new ATOM 224 N VAL A 18 -1.108 1.031 7.245 1.00 0.00 N ATOM 225 CA VAL A 18 -1.455 2.361 7.677 1.00 0.00 C ATOM 226 C VAL A 18 -0.560 3.344 6.955 1.00 0.00 C ATOM 227 O VAL A 18 0.674 3.254 7.043 1.00 0.00 O ATOM 228 CB VAL A 18 -1.303 2.528 9.211 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.718 3.924 9.658 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.108 1.469 9.950 1.00 0.00 C ATOM 0 H VAL A 18 -0.476 0.532 7.871 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.502 2.547 7.438 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.249 2.396 9.457 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.600 4.010 10.738 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.090 4.666 9.164 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.761 4.096 9.392 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.987 1.604 11.025 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.162 1.565 9.688 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.752 0.478 9.667 1.00 0.00 H new ATOM 240 N CYS A 19 -1.163 4.241 6.240 1.00 0.00 N ATOM 241 CA CYS A 19 -0.443 5.199 5.451 1.00 0.00 C ATOM 242 C CYS A 19 0.057 6.353 6.294 1.00 0.00 C ATOM 243 O CYS A 19 -0.473 6.627 7.391 1.00 0.00 O ATOM 244 CB CYS A 19 -1.320 5.712 4.321 1.00 0.00 C ATOM 245 SG CYS A 19 -1.904 4.405 3.209 1.00 0.00 S ATOM 0 H CYS A 19 -2.177 4.332 6.185 1.00 0.00 H new ATOM 0 HA CYS A 19 0.427 4.697 5.029 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.181 6.228 4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.761 6.447 3.743 1.00 0.00 H new ATOM 250 N ALA A 20 1.107 6.991 5.795 1.00 0.00 N ATOM 251 CA ALA A 20 1.717 8.153 6.403 1.00 0.00 C ATOM 252 C ALA A 20 0.697 9.266 6.607 1.00 0.00 C ATOM 253 O ALA A 20 -0.315 9.351 5.880 1.00 0.00 O ATOM 254 CB ALA A 20 2.867 8.649 5.535 1.00 0.00 C ATOM 0 H ALA A 20 1.567 6.702 4.932 1.00 0.00 H new ATOM 0 HA ALA A 20 2.102 7.864 7.381 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.322 9.524 5.999 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.614 7.861 5.436 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.489 8.917 4.548 1.00 0.00 H new ATOM 260 N SER A 21 0.959 10.091 7.584 1.00 0.00 N ATOM 261 CA SER A 21 0.112 11.196 7.948 1.00 0.00 C ATOM 262 C SER A 21 -0.103 12.128 6.749 1.00 0.00 C ATOM 263 O SER A 21 0.842 12.756 6.258 1.00 0.00 O ATOM 264 CB SER A 21 0.800 11.939 9.085 1.00 0.00 C ATOM 265 OG SER A 21 1.317 11.002 10.046 1.00 0.00 O ATOM 0 H SER A 21 1.792 10.011 8.167 1.00 0.00 H new ATOM 0 HA SER A 21 -0.869 10.839 8.262 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.610 12.552 8.691 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.094 12.615 9.568 1.00 0.00 H new ATOM 0 HG SER A 21 1.759 11.489 10.773 1.00 0.00 H new ATOM 271 N GLY A 22 -1.325 12.164 6.262 1.00 0.00 N ATOM 272 CA GLY A 22 -1.641 13.005 5.140 1.00 0.00 C ATOM 273 C GLY A 22 -1.917 12.207 3.888 1.00 0.00 C ATOM 274 O GLY A 22 -2.339 12.754 2.874 1.00 0.00 O ATOM 0 H GLY A 22 -2.108 11.622 6.627 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.512 13.615 5.379 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.813 13.690 4.957 1.00 0.00 H new ATOM 278 N THR A 23 -1.671 10.916 3.943 1.00 0.00 N ATOM 279 CA THR A 23 -1.910 10.070 2.788 1.00 0.00 C ATOM 280 C THR A 23 -2.980 9.039 3.114 1.00 0.00 C ATOM 281 O THR A 23 -3.089 8.598 4.265 1.00 0.00 O ATOM 282 CB THR A 23 -0.611 9.368 2.301 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.057 8.553 3.334 1.00 0.00 O ATOM 284 CG2 THR A 23 0.424 10.400 1.893 1.00 0.00 C ATOM 0 H THR A 23 -1.310 10.431 4.764 1.00 0.00 H new ATOM 0 HA THR A 23 -2.256 10.708 1.975 1.00 0.00 H new ATOM 0 HB THR A 23 -0.872 8.744 1.446 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.113 9.027 4.190 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.328 9.894 1.554 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.027 11.014 1.084 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.661 11.034 2.747 1.00 0.00 H new ATOM 292 N THR A 24 -3.765 8.663 2.136 1.00 0.00 N ATOM 293 CA THR A 24 -4.840 7.715 2.356 1.00 0.00 C ATOM 294 C THR A 24 -4.728 6.504 1.438 1.00 0.00 C ATOM 295 O THR A 24 -4.310 6.626 0.302 1.00 0.00 O ATOM 296 CB THR A 24 -6.210 8.396 2.208 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.223 9.246 1.041 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.542 9.221 3.439 1.00 0.00 C ATOM 0 H THR A 24 -3.683 8.997 1.176 1.00 0.00 H new ATOM 0 HA THR A 24 -4.748 7.351 3.379 1.00 0.00 H new ATOM 0 HB THR A 24 -6.962 7.615 2.096 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.486 8.996 0.446 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.516 9.692 3.309 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.566 8.573 4.315 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.782 9.990 3.577 1.00 0.00 H new ATOM 306 N CYS A 25 -5.087 5.351 1.935 1.00 0.00 N ATOM 307 CA CYS A 25 -4.964 4.125 1.174 1.00 0.00 C ATOM 308 C CYS A 25 -6.003 4.047 0.067 1.00 0.00 C ATOM 309 O CYS A 25 -7.206 4.014 0.329 1.00 0.00 O ATOM 310 CB CYS A 25 -5.100 2.917 2.089 1.00 0.00 C ATOM 311 SG CYS A 25 -4.901 1.324 1.241 1.00 0.00 S ATOM 0 H CYS A 25 -5.471 5.229 2.872 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.976 4.124 0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.357 2.990 2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.080 2.943 2.566 1.00 0.00 H new ATOM 316 N GLN A 26 -5.549 4.045 -1.160 1.00 0.00 N ATOM 317 CA GLN A 26 -6.418 3.907 -2.284 1.00 0.00 C ATOM 318 C GLN A 26 -6.296 2.499 -2.805 1.00 0.00 C ATOM 319 O GLN A 26 -5.189 2.025 -3.065 1.00 0.00 O ATOM 320 CB GLN A 26 -6.026 4.871 -3.401 1.00 0.00 C ATOM 321 CG GLN A 26 -5.873 6.314 -2.973 1.00 0.00 C ATOM 322 CD GLN A 26 -7.089 6.894 -2.291 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.242 6.492 -2.539 1.00 0.00 O ATOM 324 NE2 GLN A 26 -6.855 7.856 -1.446 1.00 0.00 N ATOM 0 H GLN A 26 -4.562 4.140 -1.401 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.438 4.130 -1.971 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.085 4.535 -3.837 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.779 4.818 -4.187 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.021 6.392 -2.298 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.641 6.918 -3.850 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.897 8.158 -1.269 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.630 8.308 -0.961 1.00 0.00 H new ATOM 333 N VAL A 27 -7.391 1.821 -2.943 1.00 0.00 N ATOM 334 CA VAL A 27 -7.353 0.488 -3.483 1.00 0.00 C ATOM 335 C VAL A 27 -7.431 0.587 -4.997 1.00 0.00 C ATOM 336 O VAL A 27 -8.494 0.881 -5.563 1.00 0.00 O ATOM 337 CB VAL A 27 -8.497 -0.407 -2.945 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.359 -1.827 -3.474 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.510 -0.408 -1.424 1.00 0.00 C ATOM 0 H VAL A 27 -8.320 2.160 -2.693 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.422 0.016 -3.171 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.443 0.004 -3.297 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.172 -2.441 -3.085 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.402 -1.815 -4.563 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.404 -2.244 -3.153 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.321 -1.043 -1.067 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.560 -0.791 -1.052 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.659 0.609 -1.061 1.00 0.00 H new ATOM 349 N LEU A 28 -6.304 0.406 -5.638 1.00 0.00 N ATOM 350 CA LEU A 28 -6.218 0.537 -7.077 1.00 0.00 C ATOM 351 C LEU A 28 -6.598 -0.777 -7.717 1.00 0.00 C ATOM 352 O LEU A 28 -7.433 -0.841 -8.607 1.00 0.00 O ATOM 353 CB LEU A 28 -4.791 0.922 -7.499 1.00 0.00 C ATOM 354 CG LEU A 28 -4.226 2.229 -6.932 1.00 0.00 C ATOM 355 CD1 LEU A 28 -2.805 2.431 -7.401 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.061 3.406 -7.357 1.00 0.00 C ATOM 0 H LEU A 28 -5.423 0.165 -5.184 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.900 1.322 -7.404 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.122 0.111 -7.211 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.765 0.986 -8.587 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.246 2.157 -5.845 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.416 3.363 -6.991 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.188 1.599 -7.061 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.784 2.477 -8.490 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.639 4.321 -6.941 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.070 3.472 -8.445 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.081 3.279 -6.993 1.00 0.00 H new ATOM 368 N ASN A 29 -5.976 -1.816 -7.252 1.00 0.00 N ATOM 369 CA ASN A 29 -6.210 -3.160 -7.731 1.00 0.00 C ATOM 370 C ASN A 29 -6.609 -3.927 -6.503 1.00 0.00 C ATOM 371 O ASN A 29 -6.364 -3.438 -5.411 1.00 0.00 O ATOM 372 CB ASN A 29 -4.921 -3.819 -8.326 1.00 0.00 C ATOM 373 CG ASN A 29 -4.260 -3.123 -9.525 1.00 0.00 C ATOM 374 OD1 ASN A 29 -4.281 -1.831 -9.571 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 -3.683 -3.774 -10.381 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.275 -1.761 -6.513 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.955 -3.158 -8.527 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.181 -3.891 -7.529 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.170 -4.838 -8.623 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.677 -4.793 -10.329 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.207 -3.299 -11.148 1.00 0.00 H new ATOM 382 N PRO A 30 -7.210 -5.112 -6.611 1.00 0.00 N ATOM 383 CA PRO A 30 -7.581 -5.887 -5.427 1.00 0.00 C ATOM 384 C PRO A 30 -6.356 -6.231 -4.565 1.00 0.00 C ATOM 385 O PRO A 30 -6.430 -6.259 -3.333 1.00 0.00 O ATOM 386 CB PRO A 30 -8.222 -7.152 -6.004 1.00 0.00 C ATOM 387 CG PRO A 30 -8.648 -6.761 -7.371 1.00 0.00 C ATOM 388 CD PRO A 30 -7.620 -5.788 -7.856 1.00 0.00 C ATOM 0 HA PRO A 30 -8.250 -5.336 -4.765 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.513 -7.980 -6.030 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.070 -7.478 -5.402 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.704 -7.630 -8.027 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.639 -6.308 -7.357 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.782 -6.290 -8.340 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.034 -5.087 -8.581 1.00 0.00 H new ATOM 396 N TYR A 31 -5.225 -6.473 -5.201 1.00 0.00 N ATOM 397 CA TYR A 31 -4.033 -6.776 -4.444 1.00 0.00 C ATOM 398 C TYR A 31 -3.137 -5.548 -4.321 1.00 0.00 C ATOM 399 O TYR A 31 -2.364 -5.426 -3.365 1.00 0.00 O ATOM 400 CB TYR A 31 -3.244 -7.914 -5.116 1.00 0.00 C ATOM 401 CG TYR A 31 -3.943 -9.268 -5.164 1.00 0.00 C ATOM 402 CD1 TYR A 31 -5.133 -9.453 -5.860 1.00 0.00 C ATOM 403 CD2 TYR A 31 -3.391 -10.361 -4.530 1.00 0.00 C ATOM 404 CE1 TYR A 31 -5.747 -10.679 -5.911 1.00 0.00 C ATOM 405 CE2 TYR A 31 -3.998 -11.590 -4.574 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.176 -11.745 -5.264 1.00 0.00 C ATOM 407 OH TYR A 31 -5.783 -12.976 -5.312 1.00 0.00 O ATOM 0 H TYR A 31 -5.110 -6.466 -6.214 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.344 -7.088 -3.447 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.006 -7.613 -6.136 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.297 -8.034 -4.590 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.583 -8.614 -6.371 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.463 -10.247 -3.989 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.671 -10.803 -6.456 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.552 -12.433 -4.068 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.251 -13.623 -4.804 1.00 0.00 H new ATOM 417 N TYR A 32 -3.224 -4.643 -5.268 1.00 0.00 N ATOM 418 CA TYR A 32 -2.437 -3.437 -5.182 1.00 0.00 C ATOM 419 C TYR A 32 -3.213 -2.264 -4.591 1.00 0.00 C ATOM 420 O TYR A 32 -4.129 -1.730 -5.220 1.00 0.00 O ATOM 421 CB TYR A 32 -1.777 -3.061 -6.512 1.00 0.00 C ATOM 422 CG TYR A 32 -0.775 -1.943 -6.359 1.00 0.00 C ATOM 423 CD1 TYR A 32 -0.981 -0.695 -6.935 1.00 0.00 C ATOM 424 CD2 TYR A 32 0.374 -2.139 -5.603 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.061 0.327 -6.756 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.291 -1.133 -5.423 1.00 0.00 C ATOM 427 CZ TYR A 32 1.077 0.095 -5.998 1.00 0.00 C ATOM 428 OH TYR A 32 2.001 1.097 -5.806 1.00 0.00 O ATOM 0 H TYR A 32 -3.820 -4.716 -6.092 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.632 -3.667 -4.484 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.280 -3.937 -6.929 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.546 -2.762 -7.225 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.866 -0.519 -7.528 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.550 -3.102 -5.148 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.229 1.296 -7.203 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.177 -1.307 -4.831 1.00 0.00 H new ATOM 0 HH TYR A 32 2.735 0.763 -5.250 1.00 0.00 H new ATOM 438 N SER A 33 -2.807 -1.828 -3.457 1.00 0.00 N ATOM 439 CA SER A 33 -3.383 -0.680 -2.828 1.00 0.00 C ATOM 440 C SER A 33 -2.251 0.314 -2.643 1.00 0.00 C ATOM 441 O SER A 33 -1.145 -0.106 -2.357 1.00 0.00 O ATOM 442 CB SER A 33 -3.994 -1.094 -1.489 1.00 0.00 C ATOM 443 OG SER A 33 -4.939 -2.138 -1.669 1.00 0.00 O ATOM 0 H SER A 33 -2.053 -2.260 -2.924 1.00 0.00 H new ATOM 0 HA SER A 33 -4.181 -0.234 -3.422 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.207 -1.423 -0.811 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.478 -0.235 -1.024 1.00 0.00 H new ATOM 0 HG SER A 33 -5.055 -2.624 -0.826 1.00 0.00 H new ATOM 449 N GLN A 34 -2.504 1.585 -2.819 1.00 0.00 N ATOM 450 CA GLN A 34 -1.454 2.587 -2.764 1.00 0.00 C ATOM 451 C GLN A 34 -1.863 3.787 -1.911 1.00 0.00 C ATOM 452 O GLN A 34 -2.986 4.264 -2.009 1.00 0.00 O ATOM 453 CB GLN A 34 -1.097 3.028 -4.186 1.00 0.00 C ATOM 454 CG GLN A 34 -0.089 4.149 -4.257 1.00 0.00 C ATOM 455 CD GLN A 34 0.288 4.510 -5.670 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.347 5.341 -6.301 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.352 3.944 -6.152 1.00 0.00 N ATOM 0 H GLN A 34 -3.434 1.960 -3.004 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.578 2.143 -2.291 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.706 2.169 -4.732 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.008 3.342 -4.695 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.496 5.029 -3.759 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.808 3.859 -3.710 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.858 3.254 -5.597 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.682 4.189 -7.085 1.00 0.00 H new ATOM 466 N CYS A 35 -0.957 4.254 -1.066 1.00 0.00 N ATOM 467 CA CYS A 35 -1.222 5.425 -0.238 1.00 0.00 C ATOM 468 C CYS A 35 -1.121 6.698 -1.052 1.00 0.00 C ATOM 469 O CYS A 35 -0.046 7.037 -1.570 1.00 0.00 O ATOM 470 CB CYS A 35 -0.268 5.513 0.950 1.00 0.00 C ATOM 471 SG CYS A 35 -0.297 4.067 2.024 1.00 0.00 S ATOM 0 H CYS A 35 -0.033 3.843 -0.934 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.238 5.314 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.747 5.656 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.519 6.395 1.539 1.00 0.00 H new ATOM 476 N LEU A 36 -2.227 7.381 -1.150 1.00 0.00 N ATOM 477 CA LEU A 36 -2.376 8.628 -1.836 1.00 0.00 C ATOM 478 C LEU A 36 -3.290 9.459 -0.968 1.00 0.00 C ATOM 479 O LEU A 36 -4.518 9.280 -1.040 1.00 0.00 O ATOM 480 CB LEU A 36 -3.019 8.427 -3.224 1.00 0.00 C ATOM 481 CG LEU A 36 -2.265 7.536 -4.217 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.079 7.348 -5.485 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.914 8.136 -4.547 1.00 0.00 C ATOM 484 OXT LEU A 36 -2.798 10.209 -0.143 1.00 0.00 O ATOM 0 H LEU A 36 -3.098 7.061 -0.727 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.409 9.103 -1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.014 8.006 -3.079 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.151 9.408 -3.681 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.110 6.561 -3.755 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.529 6.713 -6.180 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.031 6.878 -5.240 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.262 8.318 -5.947 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.392 7.491 -5.253 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.052 9.122 -4.990 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.324 8.228 -3.635 1.00 0.00 H new