USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 Single : A 1 GLY N :NH3+ 180:sc= -0.116 (180deg=-0.116) USER MOD Single : A 8 THR OG1 : rot 180:sc=0.000638 USER MOD Single : A 10 THR OG1 : rot 145:sc= 0.444 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.27 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -47:sc= -2.67! USER MOD Single : A 17 GLN : amide:sc= -0.0553 X(o=-0.055,f=-0.055) USER MOD Single : A 20 THR OG1 : rot -34:sc= 0.93 USER MOD Single : A 22 SER OG : rot -150:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.237) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.844 6.658 4.911 1.00 0.00 N ATOM 2 CA GLY A 1 2.279 7.639 4.002 1.00 0.00 C ATOM 3 C GLY A 1 3.034 7.746 2.686 1.00 0.00 C ATOM 4 O GLY A 1 2.887 8.728 1.961 1.00 0.00 O ATOM 0 H2 GLY A 1 2.285 6.634 5.787 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.241 7.378 3.797 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.272 8.614 4.489 1.00 0.00 H new ATOM 8 N LEU A 2 3.831 6.733 2.365 1.00 0.00 N ATOM 9 CA LEU A 2 4.599 6.730 1.125 1.00 0.00 C ATOM 10 C LEU A 2 4.306 5.472 0.313 1.00 0.00 C ATOM 11 O LEU A 2 4.457 4.355 0.806 1.00 0.00 O ATOM 12 CB LEU A 2 6.099 6.814 1.426 1.00 0.00 C ATOM 13 CG LEU A 2 6.553 8.077 2.162 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.029 7.986 2.513 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.283 9.314 1.318 1.00 0.00 C ATOM 0 H LEU A 2 3.962 5.904 2.945 1.00 0.00 H new ATOM 0 HA LEU A 2 4.303 7.602 0.541 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.382 5.946 2.022 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.645 6.747 0.485 1.00 0.00 H new ATOM 0 HG LEU A 2 5.982 8.160 3.087 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.335 8.892 3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.198 7.122 3.156 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.614 7.879 1.600 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.612 10.202 1.858 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.828 9.238 0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.215 9.389 1.114 1.00 0.00 H new ATOM 27 N PRO A 3 3.882 5.638 -0.946 1.00 0.00 N ATOM 28 CA PRO A 3 3.560 4.516 -1.837 1.00 0.00 C ATOM 29 C PRO A 3 4.801 3.808 -2.383 1.00 0.00 C ATOM 30 O PRO A 3 4.915 3.570 -3.585 1.00 0.00 O ATOM 31 CB PRO A 3 2.789 5.189 -2.971 1.00 0.00 C ATOM 32 CG PRO A 3 3.328 6.576 -3.023 1.00 0.00 C ATOM 33 CD PRO A 3 3.679 6.943 -1.605 1.00 0.00 C ATOM 0 HA PRO A 3 3.006 3.734 -1.318 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.942 4.669 -3.917 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.717 5.188 -2.776 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.205 6.629 -3.667 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.590 7.266 -3.432 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.578 7.558 -1.561 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.880 7.512 -1.129 1.00 0.00 H new ATOM 41 N VAL A 4 5.725 3.467 -1.501 1.00 0.00 N ATOM 42 CA VAL A 4 6.949 2.791 -1.910 1.00 0.00 C ATOM 43 C VAL A 4 6.906 1.303 -1.583 1.00 0.00 C ATOM 44 O VAL A 4 7.795 0.752 -0.930 1.00 0.00 O ATOM 45 CB VAL A 4 8.206 3.433 -1.291 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.548 4.731 -2.008 1.00 0.00 C ATOM 47 CG2 VAL A 4 8.020 3.689 0.197 1.00 0.00 C ATOM 0 H VAL A 4 5.653 3.646 -0.499 1.00 0.00 H new ATOM 0 HA VAL A 4 7.013 2.906 -2.992 1.00 0.00 H new ATOM 0 HB VAL A 4 9.032 2.732 -1.413 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.438 5.171 -1.558 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.737 4.526 -3.062 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.714 5.427 -1.918 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.924 4.142 0.604 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.177 4.363 0.348 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.826 2.745 0.707 1.00 0.00 H new ATOM 57 N CYS A 5 5.863 0.663 -2.071 1.00 0.00 N ATOM 58 CA CYS A 5 5.663 -0.770 -1.886 1.00 0.00 C ATOM 59 C CYS A 5 5.396 -1.423 -3.236 1.00 0.00 C ATOM 60 O CYS A 5 5.782 -2.563 -3.476 1.00 0.00 O ATOM 61 CB CYS A 5 4.506 -1.044 -0.921 1.00 0.00 C ATOM 62 SG CYS A 5 4.683 -0.210 0.691 1.00 0.00 S ATOM 0 H CYS A 5 5.125 1.118 -2.609 1.00 0.00 H new ATOM 0 HA CYS A 5 6.566 -1.197 -1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.573 -0.723 -1.385 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.428 -2.119 -0.757 1.00 0.00 H new ATOM 67 N GLY A 6 4.753 -0.668 -4.125 1.00 0.00 N ATOM 68 CA GLY A 6 4.460 -1.160 -5.456 1.00 0.00 C ATOM 69 C GLY A 6 3.267 -2.092 -5.509 1.00 0.00 C ATOM 70 O GLY A 6 3.230 -3.005 -6.331 1.00 0.00 O ATOM 0 H GLY A 6 4.429 0.282 -3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.277 -0.312 -6.116 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.336 -1.682 -5.842 1.00 0.00 H new ATOM 74 N GLU A 7 2.281 -1.862 -4.651 1.00 0.00 N ATOM 75 CA GLU A 7 1.090 -2.702 -4.640 1.00 0.00 C ATOM 76 C GLU A 7 -0.183 -1.897 -4.449 1.00 0.00 C ATOM 77 O GLU A 7 -0.225 -0.927 -3.687 1.00 0.00 O ATOM 78 CB GLU A 7 1.163 -3.768 -3.550 1.00 0.00 C ATOM 79 CG GLU A 7 1.692 -3.265 -2.222 1.00 0.00 C ATOM 80 CD GLU A 7 1.673 -4.345 -1.168 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.267 -5.479 -1.484 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.062 -4.067 -0.019 1.00 0.00 O ATOM 0 H GLU A 7 2.281 -1.110 -3.962 1.00 0.00 H new ATOM 0 HA GLU A 7 1.059 -3.182 -5.618 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.167 -4.184 -3.397 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.799 -4.583 -3.896 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.711 -2.900 -2.351 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.091 -2.420 -1.888 1.00 0.00 H new ATOM 89 N THR A 8 -1.227 -2.345 -5.123 1.00 0.00 N ATOM 90 CA THR A 8 -2.534 -1.732 -5.017 1.00 0.00 C ATOM 91 C THR A 8 -3.307 -2.450 -3.926 1.00 0.00 C ATOM 92 O THR A 8 -3.125 -3.651 -3.735 1.00 0.00 O ATOM 93 CB THR A 8 -3.318 -1.816 -6.337 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.344 -3.171 -6.802 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.700 -0.917 -7.397 1.00 0.00 C ATOM 0 H THR A 8 -1.190 -3.143 -5.758 1.00 0.00 H new ATOM 0 HA THR A 8 -2.405 -0.676 -4.781 1.00 0.00 H new ATOM 0 HB THR A 8 -4.337 -1.476 -6.152 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.846 -3.219 -7.642 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.274 -0.996 -8.320 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.711 0.116 -7.050 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.671 -1.226 -7.582 1.00 0.00 H new ATOM 103 N CYS A 9 -4.150 -1.746 -3.200 1.00 0.00 N ATOM 104 CA CYS A 9 -4.885 -2.395 -2.128 1.00 0.00 C ATOM 105 C CYS A 9 -6.389 -2.195 -2.255 1.00 0.00 C ATOM 106 O CYS A 9 -7.091 -2.069 -1.259 1.00 0.00 O ATOM 107 CB CYS A 9 -4.389 -1.902 -0.766 1.00 0.00 C ATOM 108 SG CYS A 9 -4.996 -0.253 -0.275 1.00 0.00 S ATOM 0 H CYS A 9 -4.342 -0.752 -3.324 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.697 -3.466 -2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.686 -2.623 -0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.299 -1.883 -0.778 1.00 0.00 H new ATOM 113 N THR A 10 -6.895 -2.206 -3.479 1.00 0.00 N ATOM 114 CA THR A 10 -8.329 -2.053 -3.690 1.00 0.00 C ATOM 115 C THR A 10 -9.082 -3.217 -3.041 1.00 0.00 C ATOM 116 O THR A 10 -10.231 -3.079 -2.631 1.00 0.00 O ATOM 117 CB THR A 10 -8.686 -1.948 -5.190 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.078 -1.647 -5.345 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.351 -3.232 -5.938 1.00 0.00 C ATOM 0 H THR A 10 -6.345 -2.317 -4.331 1.00 0.00 H new ATOM 0 HA THR A 10 -8.635 -1.119 -3.219 1.00 0.00 H new ATOM 0 HB THR A 10 -8.088 -1.143 -5.617 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.202 -1.062 -6.122 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.616 -3.120 -6.989 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.284 -3.435 -5.852 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.914 -4.061 -5.508 1.00 0.00 H new ATOM 127 N LEU A 11 -8.403 -4.358 -2.942 1.00 0.00 N ATOM 128 CA LEU A 11 -8.970 -5.553 -2.326 1.00 0.00 C ATOM 129 C LEU A 11 -8.859 -5.486 -0.801 1.00 0.00 C ATOM 130 O LEU A 11 -9.421 -6.316 -0.093 1.00 0.00 O ATOM 131 CB LEU A 11 -8.260 -6.806 -2.847 1.00 0.00 C ATOM 132 CG LEU A 11 -8.374 -7.039 -4.355 1.00 0.00 C ATOM 133 CD1 LEU A 11 -7.585 -8.274 -4.763 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.833 -7.180 -4.764 1.00 0.00 C ATOM 0 H LEU A 11 -7.450 -4.479 -3.285 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.026 -5.604 -2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.204 -6.742 -2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.665 -7.676 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.954 -6.175 -4.870 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.677 -8.425 -5.839 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.535 -8.137 -4.504 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.977 -9.146 -4.239 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.895 -7.345 -5.840 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.277 -8.027 -4.241 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.373 -6.269 -4.505 1.00 0.00 H new ATOM 146 N GLY A 12 -8.125 -4.491 -0.309 1.00 0.00 N ATOM 147 CA GLY A 12 -7.946 -4.329 1.122 1.00 0.00 C ATOM 148 C GLY A 12 -6.864 -5.234 1.678 1.00 0.00 C ATOM 149 O GLY A 12 -7.064 -5.910 2.687 1.00 0.00 O ATOM 0 H GLY A 12 -7.650 -3.792 -0.880 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.693 -3.291 1.338 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.888 -4.540 1.629 1.00 0.00 H new ATOM 153 N THR A 13 -5.712 -5.252 1.020 1.00 0.00 N ATOM 154 CA THR A 13 -4.591 -6.082 1.449 1.00 0.00 C ATOM 155 C THR A 13 -3.273 -5.498 0.943 1.00 0.00 C ATOM 156 O THR A 13 -3.250 -4.806 -0.073 1.00 0.00 O ATOM 157 CB THR A 13 -4.721 -7.532 0.931 1.00 0.00 C ATOM 158 OG1 THR A 13 -6.093 -7.947 0.938 1.00 0.00 O ATOM 159 CG2 THR A 13 -3.907 -8.492 1.788 1.00 0.00 C ATOM 0 H THR A 13 -5.528 -4.699 0.183 1.00 0.00 H new ATOM 0 HA THR A 13 -4.603 -6.096 2.539 1.00 0.00 H new ATOM 0 HB THR A 13 -4.338 -7.553 -0.089 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.158 -8.867 0.606 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.016 -9.506 1.402 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.856 -8.204 1.760 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.266 -8.455 2.817 1.00 0.00 H new ATOM 167 N CYS A 14 -2.191 -5.803 1.649 1.00 0.00 N ATOM 168 CA CYS A 14 -0.855 -5.349 1.297 1.00 0.00 C ATOM 169 C CYS A 14 0.136 -6.436 1.683 1.00 0.00 C ATOM 170 O CYS A 14 0.091 -6.961 2.797 1.00 0.00 O ATOM 171 CB CYS A 14 -0.496 -4.040 2.013 1.00 0.00 C ATOM 172 SG CYS A 14 -1.641 -2.656 1.688 1.00 0.00 S ATOM 0 H CYS A 14 -2.219 -6.379 2.491 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.818 -5.155 0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.466 -4.225 3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.508 -3.741 1.713 1.00 0.00 H new ATOM 177 N TYR A 15 0.996 -6.786 0.753 1.00 0.00 N ATOM 178 CA TYR A 15 1.989 -7.827 0.961 1.00 0.00 C ATOM 179 C TYR A 15 3.272 -7.269 1.568 1.00 0.00 C ATOM 180 O TYR A 15 3.977 -7.973 2.293 1.00 0.00 O ATOM 181 CB TYR A 15 2.310 -8.539 -0.359 1.00 0.00 C ATOM 182 CG TYR A 15 1.160 -9.347 -0.929 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.039 -8.742 -1.288 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.281 -10.719 -1.113 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.083 -9.480 -1.811 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.242 -11.463 -1.637 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.938 -10.839 -1.983 1.00 0.00 C ATOM 188 OH TYR A 15 -1.974 -11.578 -2.503 1.00 0.00 O ATOM 0 H TYR A 15 1.030 -6.358 -0.172 1.00 0.00 H new ATOM 0 HA TYR A 15 1.563 -8.543 1.663 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.615 -7.795 -1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.162 -9.201 -0.203 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.156 -7.677 -1.156 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.203 -11.212 -0.842 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.008 -8.994 -2.084 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.353 -12.528 -1.775 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.708 -12.519 -2.560 1.00 0.00 H new ATOM 198 N THR A 16 3.586 -6.017 1.263 1.00 0.00 N ATOM 199 CA THR A 16 4.798 -5.406 1.785 1.00 0.00 C ATOM 200 C THR A 16 4.677 -5.087 3.268 1.00 0.00 C ATOM 201 O THR A 16 3.587 -4.825 3.783 1.00 0.00 O ATOM 202 CB THR A 16 5.203 -4.139 1.036 1.00 0.00 C ATOM 203 OG1 THR A 16 4.151 -3.182 1.085 1.00 0.00 O ATOM 204 CG2 THR A 16 5.560 -4.450 -0.410 1.00 0.00 C ATOM 0 H THR A 16 3.025 -5.412 0.664 1.00 0.00 H new ATOM 0 HA THR A 16 5.578 -6.152 1.635 1.00 0.00 H new ATOM 0 HB THR A 16 6.085 -3.724 1.523 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.303 -3.617 0.858 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.845 -3.530 -0.920 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.393 -5.152 -0.436 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.698 -4.891 -0.911 1.00 0.00 H new ATOM 212 N GLN A 17 5.807 -5.107 3.949 1.00 0.00 N ATOM 213 CA GLN A 17 5.847 -4.823 5.376 1.00 0.00 C ATOM 214 C GLN A 17 5.872 -3.323 5.631 1.00 0.00 C ATOM 215 O GLN A 17 6.633 -2.583 5.005 1.00 0.00 O ATOM 216 CB GLN A 17 7.067 -5.485 6.018 1.00 0.00 C ATOM 217 CG GLN A 17 7.187 -5.251 7.518 1.00 0.00 C ATOM 218 CD GLN A 17 5.997 -5.781 8.294 1.00 0.00 C ATOM 219 OE1 GLN A 17 5.673 -6.961 8.226 1.00 0.00 O ATOM 220 NE2 GLN A 17 5.340 -4.908 9.043 1.00 0.00 N ATOM 0 H GLN A 17 6.716 -5.318 3.537 1.00 0.00 H new ATOM 0 HA GLN A 17 4.944 -5.234 5.827 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.024 -6.558 5.831 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.968 -5.112 5.530 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.095 -5.729 7.884 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.291 -4.183 7.707 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.641 -3.934 9.073 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.533 -5.210 9.589 1.00 0.00 H new ATOM 229 N GLY A 18 5.042 -2.890 6.564 1.00 0.00 N ATOM 230 CA GLY A 18 4.976 -1.484 6.914 1.00 0.00 C ATOM 231 C GLY A 18 3.966 -0.712 6.089 1.00 0.00 C ATOM 232 O GLY A 18 3.564 0.389 6.467 1.00 0.00 O ATOM 0 H GLY A 18 4.407 -3.490 7.090 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.721 -1.390 7.970 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.961 -1.037 6.783 1.00 0.00 H new ATOM 236 N CYS A 19 3.560 -1.274 4.961 1.00 0.00 N ATOM 237 CA CYS A 19 2.599 -0.619 4.091 1.00 0.00 C ATOM 238 C CYS A 19 1.198 -0.689 4.678 1.00 0.00 C ATOM 239 O CYS A 19 0.830 -1.666 5.330 1.00 0.00 O ATOM 240 CB CYS A 19 2.613 -1.239 2.696 1.00 0.00 C ATOM 241 SG CYS A 19 2.779 -0.013 1.357 1.00 0.00 S ATOM 0 H CYS A 19 3.882 -2.183 4.628 1.00 0.00 H new ATOM 0 HA CYS A 19 2.889 0.428 4.008 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.437 -1.950 2.631 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.692 -1.804 2.549 1.00 0.00 H new ATOM 246 N THR A 20 0.417 0.346 4.428 1.00 0.00 N ATOM 247 CA THR A 20 -0.948 0.410 4.909 1.00 0.00 C ATOM 248 C THR A 20 -1.868 0.699 3.741 1.00 0.00 C ATOM 249 O THR A 20 -1.503 1.448 2.834 1.00 0.00 O ATOM 250 CB THR A 20 -1.130 1.482 6.008 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.581 2.737 5.585 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.466 1.048 7.307 1.00 0.00 C ATOM 0 H THR A 20 0.710 1.161 3.889 1.00 0.00 H new ATOM 0 HA THR A 20 -1.197 -0.552 5.358 1.00 0.00 H new ATOM 0 HB THR A 20 -2.200 1.600 6.182 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.209 2.577 5.028 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.608 1.819 8.064 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.914 0.115 7.651 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.600 0.898 7.138 1.00 0.00 H new ATOM 260 N CYS A 21 -3.036 0.085 3.734 1.00 0.00 N ATOM 261 CA CYS A 21 -3.966 0.276 2.637 1.00 0.00 C ATOM 262 C CYS A 21 -4.477 1.708 2.583 1.00 0.00 C ATOM 263 O CYS A 21 -5.084 2.211 3.526 1.00 0.00 O ATOM 264 CB CYS A 21 -5.140 -0.694 2.735 1.00 0.00 C ATOM 265 SG CYS A 21 -6.245 -0.644 1.285 1.00 0.00 S ATOM 0 H CYS A 21 -3.361 -0.544 4.468 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.421 0.072 1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.756 -1.707 2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.717 -0.464 3.631 1.00 0.00 H new ATOM 270 N SER A 22 -4.232 2.340 1.454 1.00 0.00 N ATOM 271 CA SER A 22 -4.659 3.696 1.198 1.00 0.00 C ATOM 272 C SER A 22 -5.233 3.743 -0.205 1.00 0.00 C ATOM 273 O SER A 22 -4.603 4.287 -1.119 1.00 0.00 O ATOM 274 CB SER A 22 -3.485 4.660 1.329 1.00 0.00 C ATOM 275 OG SER A 22 -2.961 4.658 2.644 1.00 0.00 O ATOM 0 H SER A 22 -3.723 1.918 0.678 1.00 0.00 H new ATOM 0 HA SER A 22 -5.413 3.998 1.925 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.703 4.381 0.623 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.808 5.667 1.066 1.00 0.00 H new ATOM 0 HG SER A 22 -2.584 5.539 2.847 1.00 0.00 H new ATOM 281 N TRP A 23 -6.400 3.104 -0.350 1.00 0.00 N ATOM 282 CA TRP A 23 -7.118 2.961 -1.621 1.00 0.00 C ATOM 283 C TRP A 23 -6.781 4.056 -2.633 1.00 0.00 C ATOM 284 O TRP A 23 -6.833 5.251 -2.335 1.00 0.00 O ATOM 285 CB TRP A 23 -8.629 2.935 -1.378 1.00 0.00 C ATOM 286 CG TRP A 23 -9.408 2.430 -2.558 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.405 1.158 -3.057 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.283 3.188 -3.399 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.232 1.078 -4.150 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.785 2.309 -4.380 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.697 4.522 -3.416 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.677 2.724 -5.365 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.583 4.933 -4.395 1.00 0.00 C ATOM 294 CH2 TRP A 23 -12.064 4.036 -5.357 1.00 0.00 C ATOM 0 H TRP A 23 -6.882 2.662 0.432 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.789 2.015 -2.052 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.841 2.305 -0.514 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.968 3.941 -1.130 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.835 0.335 -2.651 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.406 0.238 -4.701 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.332 5.220 -2.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.050 2.035 -6.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.909 5.962 -4.418 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.755 4.388 -6.109 1.00 0.00 H new ATOM 305 N PRO A 24 -6.413 3.634 -3.847 1.00 0.00 N ATOM 306 CA PRO A 24 -6.350 2.228 -4.211 1.00 0.00 C ATOM 307 C PRO A 24 -4.943 1.620 -4.135 1.00 0.00 C ATOM 308 O PRO A 24 -4.672 0.619 -4.797 1.00 0.00 O ATOM 309 CB PRO A 24 -6.827 2.274 -5.664 1.00 0.00 C ATOM 310 CG PRO A 24 -6.440 3.636 -6.176 1.00 0.00 C ATOM 311 CD PRO A 24 -6.052 4.482 -4.981 1.00 0.00 C ATOM 0 HA PRO A 24 -6.934 1.603 -3.535 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.360 1.486 -6.255 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.905 2.123 -5.727 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.609 3.559 -6.877 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.270 4.093 -6.715 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.989 4.721 -4.984 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.591 5.429 -4.965 1.00 0.00 H new ATOM 319 N ILE A 25 -4.045 2.201 -3.341 1.00 0.00 N ATOM 320 CA ILE A 25 -2.684 1.664 -3.245 1.00 0.00 C ATOM 321 C ILE A 25 -2.196 1.581 -1.806 1.00 0.00 C ATOM 322 O ILE A 25 -2.686 2.282 -0.926 1.00 0.00 O ATOM 323 CB ILE A 25 -1.662 2.511 -4.042 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.352 3.816 -3.295 1.00 0.00 C ATOM 325 CG2 ILE A 25 -2.169 2.798 -5.450 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.462 4.766 -4.066 1.00 0.00 C ATOM 0 H ILE A 25 -4.226 3.024 -2.766 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.745 0.663 -3.671 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.739 1.938 -4.132 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.289 4.321 -3.061 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.874 3.575 -2.346 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.432 3.394 -5.988 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.330 1.858 -5.978 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.109 3.347 -5.393 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.289 5.664 -3.473 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.491 4.281 -4.277 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.946 5.038 -5.004 1.00 0.00 H new ATOM 338 N CYS A 26 -1.207 0.738 -1.584 1.00 0.00 N ATOM 339 CA CYS A 26 -0.621 0.585 -0.268 1.00 0.00 C ATOM 340 C CYS A 26 0.458 1.645 -0.062 1.00 0.00 C ATOM 341 O CYS A 26 1.245 1.928 -0.969 1.00 0.00 O ATOM 342 CB CYS A 26 -0.028 -0.814 -0.104 1.00 0.00 C ATOM 343 SG CYS A 26 -1.248 -2.155 -0.240 1.00 0.00 S ATOM 0 H CYS A 26 -0.791 0.146 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.400 0.715 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.744 -0.961 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.461 -0.879 0.868 1.00 0.00 H new ATOM 348 N LYS A 27 0.491 2.232 1.125 1.00 0.00 N ATOM 349 CA LYS A 27 1.472 3.256 1.449 1.00 0.00 C ATOM 350 C LYS A 27 2.093 2.981 2.807 1.00 0.00 C ATOM 351 O LYS A 27 1.385 2.779 3.789 1.00 0.00 O ATOM 352 CB LYS A 27 0.821 4.643 1.466 1.00 0.00 C ATOM 353 CG LYS A 27 0.270 5.084 0.124 1.00 0.00 C ATOM 354 CD LYS A 27 -0.657 6.278 0.272 1.00 0.00 C ATOM 355 CE LYS A 27 -1.387 6.581 -1.025 1.00 0.00 C ATOM 356 NZ LYS A 27 -2.517 7.529 -0.820 1.00 0.00 N ATOM 0 H LYS A 27 -0.155 2.015 1.884 1.00 0.00 H new ATOM 0 HA LYS A 27 2.247 3.233 0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.012 4.644 2.197 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.556 5.374 1.803 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.093 5.341 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.269 4.258 -0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.382 6.081 1.061 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.081 7.151 0.579 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.686 7.002 -1.746 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.765 5.653 -1.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.262 7.337 -1.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.902 7.408 0.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.177 8.505 -0.936 1.00 0.00 H new ATOM 370 N ARG A 28 3.409 3.004 2.868 1.00 0.00 N ATOM 371 CA ARG A 28 4.115 2.788 4.117 1.00 0.00 C ATOM 372 C ARG A 28 4.589 4.126 4.636 1.00 0.00 C ATOM 373 O ARG A 28 5.298 4.851 3.944 1.00 0.00 O ATOM 374 CB ARG A 28 5.289 1.824 3.933 1.00 0.00 C ATOM 375 CG ARG A 28 6.196 2.174 2.765 1.00 0.00 C ATOM 376 CD ARG A 28 7.169 1.052 2.442 1.00 0.00 C ATOM 377 NE ARG A 28 8.108 0.786 3.531 1.00 0.00 N ATOM 378 CZ ARG A 28 9.111 -0.089 3.443 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.312 -0.755 2.309 1.00 0.00 N ATOM 380 NH2 ARG A 28 9.916 -0.289 4.481 1.00 0.00 N ATOM 0 H ARG A 28 4.014 3.171 2.064 1.00 0.00 H new ATOM 0 HA ARG A 28 3.441 2.329 4.840 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.881 1.809 4.848 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.900 0.816 3.789 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.588 2.391 1.887 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.754 3.081 2.998 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.609 0.143 2.221 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.727 1.309 1.542 1.00 0.00 H new ATOM 0 HE ARG A 28 7.990 1.297 4.406 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.700 -0.596 1.509 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.078 -1.424 2.240 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.768 0.227 5.348 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.682 -0.959 4.411 1.00 0.00 H new ATOM 394 N ASN A 29 4.142 4.459 5.836 1.00 0.00 N ATOM 395 CA ASN A 29 4.463 5.742 6.462 1.00 0.00 C ATOM 396 C ASN A 29 3.995 6.877 5.546 1.00 0.00 C ATOM 397 O ASN A 29 4.654 7.904 5.406 1.00 0.00 O ATOM 398 CB ASN A 29 5.968 5.859 6.747 1.00 0.00 C ATOM 399 CG ASN A 29 6.276 6.772 7.924 1.00 0.00 C ATOM 400 OD1 ASN A 29 5.837 7.916 7.980 1.00 0.00 O ATOM 401 ND2 ASN A 29 7.046 6.267 8.878 1.00 0.00 N ATOM 0 H ASN A 29 3.549 3.855 6.405 1.00 0.00 H new ATOM 0 HA ASN A 29 3.945 5.810 7.419 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.373 4.867 6.947 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.473 6.237 5.858 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.290 6.834 9.690 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.394 5.311 8.800 1.00 0.00 H new