USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.0269 (180deg=-0.0269) USER MOD Set 1.2: A 22 SER OG : rot 139:sc= 0.0352 USER MOD Set 1.3: A 27 THR OG1 : rot 180:sc= 0.035 USER MOD Single : A 8 THR OG1 : rot 42:sc= 0.127 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.184 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.187 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -157:sc= 1.47 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.784 K(o=0.78,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.563 8.815 1.186 1.00 0.00 N ATOM 2 CA GLY A 1 0.769 9.389 0.122 1.00 0.00 C ATOM 3 C GLY A 1 1.319 9.076 -1.259 1.00 0.00 C ATOM 4 O GLY A 1 0.565 9.026 -2.229 1.00 0.00 O ATOM 0 H2 GLY A 1 1.142 9.060 2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.252 9.015 0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.722 10.470 0.253 1.00 0.00 H new ATOM 8 N VAL A 2 2.631 8.873 -1.355 1.00 0.00 N ATOM 9 CA VAL A 2 3.258 8.575 -2.638 1.00 0.00 C ATOM 10 C VAL A 2 2.959 7.136 -3.069 1.00 0.00 C ATOM 11 O VAL A 2 3.344 6.175 -2.399 1.00 0.00 O ATOM 12 CB VAL A 2 4.780 8.799 -2.590 1.00 0.00 C ATOM 13 CG1 VAL A 2 5.370 8.782 -3.991 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.114 10.107 -1.885 1.00 0.00 C ATOM 0 H VAL A 2 3.276 8.909 -0.565 1.00 0.00 H new ATOM 0 HA VAL A 2 2.834 9.262 -3.371 1.00 0.00 H new ATOM 0 HB VAL A 2 5.224 7.982 -2.020 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.447 8.942 -3.934 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.171 7.818 -4.458 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.916 9.574 -4.587 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.195 10.243 -1.864 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.654 10.937 -2.421 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.732 10.078 -0.865 1.00 0.00 H new ATOM 24 N PRO A 3 2.247 6.966 -4.187 1.00 0.00 N ATOM 25 CA PRO A 3 1.873 5.648 -4.694 1.00 0.00 C ATOM 26 C PRO A 3 2.973 4.956 -5.495 1.00 0.00 C ATOM 27 O PRO A 3 2.764 4.582 -6.648 1.00 0.00 O ATOM 28 CB PRO A 3 0.669 5.959 -5.581 1.00 0.00 C ATOM 29 CG PRO A 3 0.926 7.334 -6.099 1.00 0.00 C ATOM 30 CD PRO A 3 1.725 8.052 -5.040 1.00 0.00 C ATOM 0 HA PRO A 3 1.671 4.949 -3.882 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.580 5.239 -6.395 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.262 5.916 -5.015 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.475 7.297 -7.040 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.011 7.855 -6.297 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.533 8.638 -5.479 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.103 8.743 -4.471 1.00 0.00 H new ATOM 38 N ILE A 4 4.133 4.756 -4.883 1.00 0.00 N ATOM 39 CA ILE A 4 5.235 4.074 -5.574 1.00 0.00 C ATOM 40 C ILE A 4 5.153 2.562 -5.365 1.00 0.00 C ATOM 41 O ILE A 4 6.166 1.870 -5.298 1.00 0.00 O ATOM 42 CB ILE A 4 6.645 4.569 -5.153 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.914 4.348 -3.652 1.00 0.00 C ATOM 44 CG2 ILE A 4 6.829 6.031 -5.531 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.299 5.384 -2.737 1.00 0.00 C ATOM 0 H ILE A 4 4.340 5.048 -3.928 1.00 0.00 H new ATOM 0 HA ILE A 4 5.110 4.321 -6.628 1.00 0.00 H new ATOM 0 HB ILE A 4 7.378 3.972 -5.697 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.536 3.365 -3.371 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.992 4.334 -3.489 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.822 6.363 -5.229 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.721 6.144 -6.610 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.076 6.635 -5.025 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.542 5.145 -1.702 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.695 6.369 -2.985 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.216 5.385 -2.865 1.00 0.00 H new ATOM 57 N CYS A 5 3.932 2.062 -5.276 1.00 0.00 N ATOM 58 CA CYS A 5 3.685 0.648 -5.085 1.00 0.00 C ATOM 59 C CYS A 5 2.474 0.222 -5.908 1.00 0.00 C ATOM 60 O CYS A 5 2.533 -0.740 -6.669 1.00 0.00 O ATOM 61 CB CYS A 5 3.459 0.361 -3.605 1.00 0.00 C ATOM 62 SG CYS A 5 4.945 0.576 -2.563 1.00 0.00 S ATOM 0 H CYS A 5 3.085 2.628 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 5 4.551 0.077 -5.421 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.672 1.018 -3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.098 -0.662 -3.496 1.00 0.00 H new ATOM 67 N GLY A 6 1.383 0.974 -5.771 1.00 0.00 N ATOM 68 CA GLY A 6 0.172 0.691 -6.525 1.00 0.00 C ATOM 69 C GLY A 6 -0.540 -0.577 -6.093 1.00 0.00 C ATOM 70 O GLY A 6 -1.316 -1.144 -6.858 1.00 0.00 O ATOM 0 H GLY A 6 1.317 1.779 -5.148 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.513 1.533 -6.423 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.424 0.612 -7.582 1.00 0.00 H new ATOM 74 N GLU A 7 -0.302 -1.012 -4.863 1.00 0.00 N ATOM 75 CA GLU A 7 -0.955 -2.203 -4.350 1.00 0.00 C ATOM 76 C GLU A 7 -2.272 -1.831 -3.697 1.00 0.00 C ATOM 77 O GLU A 7 -2.384 -0.772 -3.082 1.00 0.00 O ATOM 78 CB GLU A 7 -0.092 -2.928 -3.320 1.00 0.00 C ATOM 79 CG GLU A 7 1.243 -3.422 -3.842 1.00 0.00 C ATOM 80 CD GLU A 7 1.836 -4.487 -2.943 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.795 -4.314 -1.705 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.351 -5.490 -3.468 1.00 0.00 O ATOM 0 H GLU A 7 0.335 -0.559 -4.207 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.120 -2.869 -5.197 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.088 -2.256 -2.481 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.652 -3.779 -2.932 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.115 -3.824 -4.847 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.936 -2.584 -3.920 1.00 0.00 H new ATOM 89 N THR A 8 -3.259 -2.697 -3.810 1.00 0.00 N ATOM 90 CA THR A 8 -4.542 -2.445 -3.201 1.00 0.00 C ATOM 91 C THR A 8 -4.559 -2.988 -1.782 1.00 0.00 C ATOM 92 O THR A 8 -4.280 -4.165 -1.555 1.00 0.00 O ATOM 93 CB THR A 8 -5.675 -3.092 -4.001 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.339 -4.453 -4.303 1.00 0.00 O ATOM 95 CG2 THR A 8 -5.945 -2.326 -5.287 1.00 0.00 C ATOM 0 H THR A 8 -3.194 -3.579 -4.318 1.00 0.00 H new ATOM 0 HA THR A 8 -4.698 -1.366 -3.189 1.00 0.00 H new ATOM 0 HB THR A 8 -6.581 -3.066 -3.395 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.936 -4.873 -3.515 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.755 -2.808 -5.835 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.229 -1.301 -5.047 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.045 -2.319 -5.902 1.00 0.00 H new ATOM 103 N CYS A 9 -4.893 -2.137 -0.834 1.00 0.00 N ATOM 104 CA CYS A 9 -4.949 -2.537 0.558 1.00 0.00 C ATOM 105 C CYS A 9 -6.395 -2.739 0.982 1.00 0.00 C ATOM 106 O CYS A 9 -6.768 -2.461 2.117 1.00 0.00 O ATOM 107 CB CYS A 9 -4.266 -1.497 1.456 1.00 0.00 C ATOM 108 SG CYS A 9 -3.880 -2.104 3.133 1.00 0.00 S ATOM 0 H CYS A 9 -5.131 -1.160 -1.003 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.413 -3.479 0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.343 -1.169 0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.911 -0.622 1.537 1.00 0.00 H new ATOM 113 N THR A 10 -7.207 -3.225 0.055 1.00 0.00 N ATOM 114 CA THR A 10 -8.616 -3.466 0.314 1.00 0.00 C ATOM 115 C THR A 10 -8.802 -4.490 1.430 1.00 0.00 C ATOM 116 O THR A 10 -9.741 -4.399 2.218 1.00 0.00 O ATOM 117 CB THR A 10 -9.317 -3.962 -0.951 1.00 0.00 C ATOM 118 OG1 THR A 10 -8.479 -3.714 -2.091 1.00 0.00 O ATOM 119 CG2 THR A 10 -10.656 -3.265 -1.138 1.00 0.00 C ATOM 0 H THR A 10 -6.909 -3.462 -0.891 1.00 0.00 H new ATOM 0 HA THR A 10 -9.060 -2.521 0.627 1.00 0.00 H new ATOM 0 HB THR A 10 -9.498 -5.032 -0.851 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.927 -4.033 -2.902 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.135 -3.635 -2.044 1.00 0.00 H new ATOM 0 HG22 THR A 10 -11.296 -3.470 -0.280 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.498 -2.190 -1.224 1.00 0.00 H new ATOM 127 N LEU A 11 -7.896 -5.460 1.488 1.00 0.00 N ATOM 128 CA LEU A 11 -7.949 -6.503 2.506 1.00 0.00 C ATOM 129 C LEU A 11 -7.142 -6.101 3.739 1.00 0.00 C ATOM 130 O LEU A 11 -6.897 -6.920 4.622 1.00 0.00 O ATOM 131 CB LEU A 11 -7.422 -7.837 1.952 1.00 0.00 C ATOM 132 CG LEU A 11 -8.289 -8.517 0.880 1.00 0.00 C ATOM 133 CD1 LEU A 11 -9.744 -8.580 1.319 1.00 0.00 C ATOM 134 CD2 LEU A 11 -8.159 -7.812 -0.464 1.00 0.00 C ATOM 0 H LEU A 11 -7.113 -5.546 0.839 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.992 -6.630 2.795 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.430 -7.666 1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.301 -8.530 2.785 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.926 -9.537 0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.337 -9.065 0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.820 -9.150 2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.119 -7.570 1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.784 -8.316 -1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.481 -6.775 -0.364 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.119 -7.839 -0.790 1.00 0.00 H new ATOM 146 N GLY A 12 -6.740 -4.834 3.791 1.00 0.00 N ATOM 147 CA GLY A 12 -5.969 -4.336 4.918 1.00 0.00 C ATOM 148 C GLY A 12 -4.610 -5.001 5.040 1.00 0.00 C ATOM 149 O GLY A 12 -4.166 -5.322 6.143 1.00 0.00 O ATOM 0 H GLY A 12 -6.935 -4.140 3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.834 -3.260 4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.532 -4.498 5.837 1.00 0.00 H new ATOM 153 N THR A 13 -3.944 -5.208 3.910 1.00 0.00 N ATOM 154 CA THR A 13 -2.632 -5.838 3.897 1.00 0.00 C ATOM 155 C THR A 13 -1.859 -5.461 2.633 1.00 0.00 C ATOM 156 O THR A 13 -2.384 -5.557 1.523 1.00 0.00 O ATOM 157 CB THR A 13 -2.745 -7.380 3.979 1.00 0.00 C ATOM 158 OG1 THR A 13 -3.477 -7.766 5.147 1.00 0.00 O ATOM 159 CG2 THR A 13 -1.369 -8.032 4.013 1.00 0.00 C ATOM 0 H THR A 13 -4.294 -4.947 2.988 1.00 0.00 H new ATOM 0 HA THR A 13 -2.095 -5.475 4.773 1.00 0.00 H new ATOM 0 HB THR A 13 -3.273 -7.718 3.087 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.542 -8.743 5.184 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.481 -9.115 4.071 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.820 -7.771 3.108 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.820 -7.677 4.885 1.00 0.00 H new ATOM 167 N CYS A 14 -0.611 -5.052 2.814 1.00 0.00 N ATOM 168 CA CYS A 14 0.258 -4.683 1.705 1.00 0.00 C ATOM 169 C CYS A 14 1.401 -5.680 1.614 1.00 0.00 C ATOM 170 O CYS A 14 1.922 -6.127 2.637 1.00 0.00 O ATOM 171 CB CYS A 14 0.812 -3.270 1.894 1.00 0.00 C ATOM 172 SG CYS A 14 -0.464 -1.988 2.134 1.00 0.00 S ATOM 0 H CYS A 14 -0.173 -4.967 3.731 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.321 -4.699 0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.480 -3.267 2.755 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.413 -3.009 1.023 1.00 0.00 H new ATOM 177 N TYR A 15 1.787 -6.026 0.399 1.00 0.00 N ATOM 178 CA TYR A 15 2.868 -6.963 0.183 1.00 0.00 C ATOM 179 C TYR A 15 4.182 -6.207 0.136 1.00 0.00 C ATOM 180 O TYR A 15 5.230 -6.722 0.531 1.00 0.00 O ATOM 181 CB TYR A 15 2.659 -7.744 -1.114 1.00 0.00 C ATOM 182 CG TYR A 15 1.448 -8.658 -1.104 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.160 -8.150 -0.968 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.597 -10.033 -1.241 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.940 -8.985 -0.965 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.500 -10.874 -1.240 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.766 -10.345 -1.101 1.00 0.00 C ATOM 188 OH TYR A 15 -1.861 -11.179 -1.100 1.00 0.00 O ATOM 0 H TYR A 15 1.363 -5.668 -0.457 1.00 0.00 H new ATOM 0 HA TYR A 15 2.888 -7.678 1.005 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.559 -7.037 -1.938 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.549 -8.341 -1.312 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.018 -7.085 -0.863 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.587 -10.451 -1.350 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.933 -8.574 -0.856 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.634 -11.940 -1.348 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.565 -12.107 -1.206 1.00 0.00 H new ATOM 198 N THR A 16 4.111 -4.975 -0.347 1.00 0.00 N ATOM 199 CA THR A 16 5.284 -4.128 -0.446 1.00 0.00 C ATOM 200 C THR A 16 5.739 -3.656 0.940 1.00 0.00 C ATOM 201 O THR A 16 5.187 -2.698 1.509 1.00 0.00 O ATOM 202 CB THR A 16 5.033 -2.916 -1.374 1.00 0.00 C ATOM 203 OG1 THR A 16 6.147 -2.013 -1.329 1.00 0.00 O ATOM 204 CG2 THR A 16 3.758 -2.178 -0.994 1.00 0.00 C ATOM 0 H THR A 16 3.249 -4.541 -0.677 1.00 0.00 H new ATOM 0 HA THR A 16 6.081 -4.727 -0.886 1.00 0.00 H new ATOM 0 HB THR A 16 4.917 -3.297 -2.389 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.853 -1.117 -1.596 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.613 -1.333 -1.666 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.908 -2.855 -1.074 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.839 -1.816 0.031 1.00 0.00 H new ATOM 212 N ALA A 17 6.752 -4.344 1.470 1.00 0.00 N ATOM 213 CA ALA A 17 7.321 -4.040 2.782 1.00 0.00 C ATOM 214 C ALA A 17 8.048 -2.698 2.765 1.00 0.00 C ATOM 215 O ALA A 17 9.266 -2.623 2.933 1.00 0.00 O ATOM 216 CB ALA A 17 8.262 -5.155 3.218 1.00 0.00 C ATOM 0 H ALA A 17 7.201 -5.130 0.999 1.00 0.00 H new ATOM 0 HA ALA A 17 6.505 -3.970 3.502 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.679 -4.917 4.196 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.711 -6.094 3.277 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.070 -5.253 2.493 1.00 0.00 H new ATOM 222 N GLY A 18 7.283 -1.651 2.540 1.00 0.00 N ATOM 223 CA GLY A 18 7.816 -0.319 2.475 1.00 0.00 C ATOM 224 C GLY A 18 6.711 0.706 2.364 1.00 0.00 C ATOM 225 O GLY A 18 6.839 1.816 2.877 1.00 0.00 O ATOM 0 H GLY A 18 6.274 -1.706 2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.413 -0.119 3.365 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.483 -0.233 1.617 1.00 0.00 H new ATOM 229 N CYS A 19 5.617 0.333 1.704 1.00 0.00 N ATOM 230 CA CYS A 19 4.482 1.240 1.545 1.00 0.00 C ATOM 231 C CYS A 19 3.502 1.097 2.704 1.00 0.00 C ATOM 232 O CYS A 19 3.311 0.005 3.238 1.00 0.00 O ATOM 233 CB CYS A 19 3.758 1.000 0.215 1.00 0.00 C ATOM 234 SG CYS A 19 4.412 1.971 -1.186 1.00 0.00 S ATOM 0 H CYS A 19 5.492 -0.583 1.274 1.00 0.00 H new ATOM 0 HA CYS A 19 4.877 2.256 1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.821 -0.060 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.701 1.236 0.343 1.00 0.00 H new ATOM 239 N SER A 20 2.879 2.205 3.081 1.00 0.00 N ATOM 240 CA SER A 20 1.913 2.212 4.164 1.00 0.00 C ATOM 241 C SER A 20 0.522 1.917 3.609 1.00 0.00 C ATOM 242 O SER A 20 0.265 2.129 2.426 1.00 0.00 O ATOM 243 CB SER A 20 1.936 3.572 4.864 1.00 0.00 C ATOM 244 OG SER A 20 3.267 3.957 5.176 1.00 0.00 O ATOM 0 H SER A 20 3.029 3.116 2.647 1.00 0.00 H new ATOM 0 HA SER A 20 2.170 1.442 4.891 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.476 4.324 4.223 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.343 3.526 5.777 1.00 0.00 H new ATOM 0 HG SER A 20 3.259 4.830 5.621 1.00 0.00 H new ATOM 250 N CYS A 21 -0.371 1.420 4.446 1.00 0.00 N ATOM 251 CA CYS A 21 -1.713 1.106 3.989 1.00 0.00 C ATOM 252 C CYS A 21 -2.632 2.311 4.115 1.00 0.00 C ATOM 253 O CYS A 21 -2.733 2.931 5.173 1.00 0.00 O ATOM 254 CB CYS A 21 -2.298 -0.075 4.764 1.00 0.00 C ATOM 255 SG CYS A 21 -4.027 -0.466 4.323 1.00 0.00 S ATOM 0 H CYS A 21 -0.196 1.227 5.432 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.640 0.831 2.937 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.680 -0.955 4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.246 0.141 5.831 1.00 0.00 H new ATOM 260 N SER A 22 -3.305 2.623 3.023 1.00 0.00 N ATOM 261 CA SER A 22 -4.240 3.728 2.962 1.00 0.00 C ATOM 262 C SER A 22 -5.464 3.248 2.198 1.00 0.00 C ATOM 263 O SER A 22 -5.651 3.591 1.030 1.00 0.00 O ATOM 264 CB SER A 22 -3.596 4.933 2.273 1.00 0.00 C ATOM 265 OG SER A 22 -2.347 5.243 2.870 1.00 0.00 O ATOM 0 H SER A 22 -3.216 2.111 2.146 1.00 0.00 H new ATOM 0 HA SER A 22 -4.527 4.048 3.964 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.455 4.720 1.213 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.260 5.794 2.340 1.00 0.00 H new ATOM 0 HG SER A 22 -1.699 5.472 2.172 1.00 0.00 H new ATOM 271 N TRP A 23 -6.240 2.391 2.869 1.00 0.00 N ATOM 272 CA TRP A 23 -7.434 1.756 2.306 1.00 0.00 C ATOM 273 C TRP A 23 -8.140 2.631 1.271 1.00 0.00 C ATOM 274 O TRP A 23 -8.481 3.782 1.546 1.00 0.00 O ATOM 275 CB TRP A 23 -8.421 1.413 3.422 1.00 0.00 C ATOM 276 CG TRP A 23 -9.433 0.386 3.016 1.00 0.00 C ATOM 277 CD1 TRP A 23 -9.225 -0.955 2.899 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.799 0.614 2.651 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.379 -1.581 2.498 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.360 -0.639 2.338 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.604 1.754 2.563 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.689 -0.783 1.945 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.921 1.610 2.172 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.452 0.350 1.868 1.00 0.00 C ATOM 0 H TRP A 23 -6.053 2.115 3.833 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.096 0.852 1.800 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.869 1.048 4.288 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.938 2.321 3.733 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.287 -1.454 3.094 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.488 -2.583 2.344 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.203 2.729 2.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.102 -1.753 1.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.552 2.484 2.099 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.486 0.271 1.566 1.00 0.00 H new ATOM 295 N PRO A 24 -8.361 2.095 0.059 1.00 0.00 N ATOM 296 CA PRO A 24 -7.980 0.740 -0.318 1.00 0.00 C ATOM 297 C PRO A 24 -6.683 0.662 -1.142 1.00 0.00 C ATOM 298 O PRO A 24 -6.558 -0.198 -2.013 1.00 0.00 O ATOM 299 CB PRO A 24 -9.170 0.343 -1.187 1.00 0.00 C ATOM 300 CG PRO A 24 -9.600 1.616 -1.861 1.00 0.00 C ATOM 301 CD PRO A 24 -9.028 2.768 -1.058 1.00 0.00 C ATOM 0 HA PRO A 24 -7.777 0.108 0.546 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.890 -0.416 -1.918 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.976 -0.077 -0.585 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.239 1.647 -2.889 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.687 1.680 -1.903 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.329 3.362 -1.647 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.809 3.445 -0.712 1.00 0.00 H new ATOM 309 N VAL A 25 -5.723 1.551 -0.888 1.00 0.00 N ATOM 310 CA VAL A 25 -4.469 1.548 -1.649 1.00 0.00 C ATOM 311 C VAL A 25 -3.242 1.719 -0.745 1.00 0.00 C ATOM 312 O VAL A 25 -3.260 2.488 0.207 1.00 0.00 O ATOM 313 CB VAL A 25 -4.458 2.675 -2.717 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.194 2.616 -3.567 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.692 2.602 -3.605 1.00 0.00 C ATOM 0 H VAL A 25 -5.785 2.274 -0.172 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.414 0.575 -2.137 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.471 3.627 -2.186 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.215 3.417 -4.306 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.319 2.735 -2.927 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.143 1.654 -4.077 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.657 3.403 -4.343 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.717 1.639 -4.115 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.587 2.711 -2.993 1.00 0.00 H new ATOM 325 N CYS A 26 -2.170 1.006 -1.061 1.00 0.00 N ATOM 326 CA CYS A 26 -0.936 1.096 -0.303 1.00 0.00 C ATOM 327 C CYS A 26 -0.052 2.195 -0.892 1.00 0.00 C ATOM 328 O CYS A 26 0.300 2.150 -2.074 1.00 0.00 O ATOM 329 CB CYS A 26 -0.201 -0.243 -0.342 1.00 0.00 C ATOM 330 SG CYS A 26 -1.183 -1.652 0.265 1.00 0.00 S ATOM 0 H CYS A 26 -2.133 0.354 -1.845 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.168 1.340 0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.108 -0.445 -1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.707 -0.164 0.255 1.00 0.00 H new ATOM 335 N THR A 27 0.301 3.174 -0.072 1.00 0.00 N ATOM 336 CA THR A 27 1.136 4.283 -0.508 1.00 0.00 C ATOM 337 C THR A 27 2.134 4.656 0.580 1.00 0.00 C ATOM 338 O THR A 27 1.860 4.495 1.769 1.00 0.00 O ATOM 339 CB THR A 27 0.294 5.536 -0.849 1.00 0.00 C ATOM 340 OG1 THR A 27 -0.455 5.953 0.300 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.656 5.273 -2.009 1.00 0.00 C ATOM 0 H THR A 27 0.019 3.222 0.907 1.00 0.00 H new ATOM 0 HA THR A 27 1.659 3.952 -1.405 1.00 0.00 H new ATOM 0 HB THR A 27 0.983 6.327 -1.146 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.983 6.747 0.075 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.231 6.175 -2.220 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.083 4.993 -2.893 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.336 4.463 -1.746 1.00 0.00 H new ATOM 349 N ARG A 28 3.286 5.165 0.186 1.00 0.00 N ATOM 350 CA ARG A 28 4.286 5.574 1.152 1.00 0.00 C ATOM 351 C ARG A 28 4.150 7.065 1.396 1.00 0.00 C ATOM 352 O ARG A 28 4.578 7.876 0.573 1.00 0.00 O ATOM 353 CB ARG A 28 5.694 5.231 0.667 1.00 0.00 C ATOM 354 CG ARG A 28 6.779 5.477 1.706 1.00 0.00 C ATOM 355 CD ARG A 28 6.443 4.796 3.026 1.00 0.00 C ATOM 356 NE ARG A 28 7.642 4.383 3.760 1.00 0.00 N ATOM 357 CZ ARG A 28 8.480 5.217 4.380 1.00 0.00 C ATOM 358 NH1 ARG A 28 8.203 6.515 4.460 1.00 0.00 N ATOM 359 NH2 ARG A 28 9.583 4.743 4.952 1.00 0.00 N ATOM 0 H ARG A 28 3.551 5.304 -0.789 1.00 0.00 H new ATOM 0 HA ARG A 28 4.125 5.034 2.085 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.720 4.183 0.369 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.915 5.821 -0.223 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.733 5.104 1.334 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.896 6.549 1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.858 5.476 3.644 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.819 3.923 2.833 1.00 0.00 H new ATOM 0 HE ARG A 28 7.852 3.386 3.800 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.345 6.880 4.046 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.848 7.146 4.935 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.787 3.744 4.916 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.225 5.378 5.426 1.00 0.00 H new ATOM 373 N ASN A 29 3.524 7.413 2.516 1.00 0.00 N ATOM 374 CA ASN A 29 3.293 8.809 2.879 1.00 0.00 C ATOM 375 C ASN A 29 2.519 9.522 1.777 1.00 0.00 C ATOM 376 O ASN A 29 2.784 10.682 1.465 1.00 0.00 O ATOM 377 CB ASN A 29 4.615 9.543 3.148 1.00 0.00 C ATOM 378 CG ASN A 29 5.376 8.978 4.333 1.00 0.00 C ATOM 379 OD1 ASN A 29 5.828 7.833 4.313 1.00 0.00 O ATOM 380 ND2 ASN A 29 5.526 9.781 5.376 1.00 0.00 N ATOM 0 H ASN A 29 3.164 6.741 3.194 1.00 0.00 H new ATOM 0 HA ASN A 29 2.705 8.820 3.796 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.243 9.486 2.259 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.409 10.598 3.325 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.031 9.457 6.201 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.137 10.723 5.354 1.00 0.00 H new TER 387 ASN A 29