USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 hydrogens (2 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 1 CYS N :NH3+ -174:sc= 0.986 (180deg=0) USER MOD Set 1.2: A 14 ASN : amide:sc= 0.544 K(o=1.5,f=-16!) USER MOD Single : A 2 LYS NZ :NH3+ -174:sc= 0.83 (180deg=0.67) USER MOD Single : A 3 GLN : amide:sc= 0.231 K(o=0.23,f=-6.8!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -139:sc= 1.22 USER MOD Single : A 13 GLN : amide:sc= -1.94 K(o=-1.9,f=-7.8!) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0213 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.547 -3.125 -4.478 1.00 0.40 N ATOM 2 CA CYS A 1 -4.867 -4.227 -3.729 1.00 0.35 C ATOM 3 C CYS A 1 -3.731 -4.807 -4.570 1.00 0.34 C ATOM 4 O CYS A 1 -3.918 -5.145 -5.723 1.00 0.46 O ATOM 5 CB CYS A 1 -5.937 -5.295 -3.484 1.00 0.44 C ATOM 6 SG CYS A 1 -5.292 -6.526 -2.322 1.00 0.54 S ATOM 0 H1 CYS A 1 -6.250 -2.669 -3.862 1.00 0.40 H new ATOM 0 H2 CYS A 1 -4.841 -2.422 -4.778 1.00 0.40 H new ATOM 0 H3 CYS A 1 -6.023 -3.517 -5.316 1.00 0.40 H new ATOM 0 HA CYS A 1 -4.437 -3.870 -2.793 1.00 0.35 H new ATOM 0 HB2 CYS A 1 -6.841 -4.836 -3.083 1.00 0.44 H new ATOM 0 HB3 CYS A 1 -6.213 -5.773 -4.424 1.00 0.44 H new ATOM 13 N LYS A 2 -2.560 -4.920 -4.007 1.00 0.27 N ATOM 14 CA LYS A 2 -1.410 -5.478 -4.773 1.00 0.31 C ATOM 15 C LYS A 2 -0.436 -6.195 -3.834 1.00 0.29 C ATOM 16 O LYS A 2 -0.692 -6.343 -2.654 1.00 0.40 O ATOM 17 CB LYS A 2 -0.740 -4.265 -5.417 1.00 0.37 C ATOM 18 CG LYS A 2 -0.290 -4.631 -6.831 1.00 0.52 C ATOM 19 CD LYS A 2 -1.390 -4.259 -7.825 1.00 0.61 C ATOM 20 CE LYS A 2 -1.065 -2.906 -8.461 1.00 0.70 C ATOM 21 NZ LYS A 2 -0.233 -3.235 -9.655 1.00 0.72 N ATOM 0 H LYS A 2 -2.349 -4.649 -3.046 1.00 0.27 H new ATOM 0 HA LYS A 2 -1.728 -6.212 -5.513 1.00 0.31 H new ATOM 0 HB2 LYS A 2 -1.434 -3.426 -5.449 1.00 0.37 H new ATOM 0 HB3 LYS A 2 0.116 -3.948 -4.821 1.00 0.37 H new ATOM 0 HG2 LYS A 2 0.632 -4.106 -7.079 1.00 0.52 H new ATOM 0 HG3 LYS A 2 -0.075 -5.698 -6.892 1.00 0.52 H new ATOM 0 HD2 LYS A 2 -1.473 -5.025 -8.596 1.00 0.61 H new ATOM 0 HD3 LYS A 2 -2.353 -4.212 -7.317 1.00 0.61 H new ATOM 0 HE2 LYS A 2 -1.973 -2.375 -8.746 1.00 0.70 H new ATOM 0 HE3 LYS A 2 -0.524 -2.263 -7.767 1.00 0.70 H new ATOM 0 HZ1 LYS A 2 0.116 -2.356 -10.088 1.00 0.72 H new ATOM 0 HZ2 LYS A 2 0.575 -3.822 -9.364 1.00 0.72 H new ATOM 0 HZ3 LYS A 2 -0.809 -3.757 -10.346 1.00 0.72 H new ATOM 35 N GLN A 3 0.679 -6.636 -4.350 1.00 0.30 N ATOM 36 CA GLN A 3 1.674 -7.341 -3.493 1.00 0.31 C ATOM 37 C GLN A 3 2.503 -6.331 -2.687 1.00 0.27 C ATOM 38 O GLN A 3 2.699 -5.200 -3.096 1.00 0.30 O ATOM 39 CB GLN A 3 2.562 -8.117 -4.475 1.00 0.39 C ATOM 40 CG GLN A 3 3.572 -8.971 -3.697 1.00 0.49 C ATOM 41 CD GLN A 3 2.829 -9.894 -2.732 1.00 0.83 C ATOM 42 OE1 GLN A 3 2.567 -9.529 -1.605 1.00 1.02 O ATOM 43 NE2 GLN A 3 2.467 -11.078 -3.129 1.00 1.15 N ATOM 0 H GLN A 3 0.944 -6.538 -5.330 1.00 0.30 H new ATOM 0 HA GLN A 3 1.199 -8.000 -2.766 1.00 0.31 H new ATOM 0 HB2 GLN A 3 1.947 -8.754 -5.111 1.00 0.39 H new ATOM 0 HB3 GLN A 3 3.087 -7.423 -5.131 1.00 0.39 H new ATOM 0 HG2 GLN A 3 4.174 -9.560 -4.389 1.00 0.49 H new ATOM 0 HG3 GLN A 3 4.258 -8.328 -3.145 1.00 0.49 H new ATOM 0 HE21 GLN A 3 2.686 -11.387 -4.076 1.00 1.15 H new ATOM 0 HE22 GLN A 3 1.964 -11.697 -2.494 1.00 1.15 H new ATOM 52 N ALA A 4 2.996 -6.737 -1.547 1.00 0.30 N ATOM 53 CA ALA A 4 3.821 -5.814 -0.707 1.00 0.30 C ATOM 54 C ALA A 4 5.029 -5.306 -1.510 1.00 0.28 C ATOM 55 O ALA A 4 5.713 -6.069 -2.167 1.00 0.37 O ATOM 56 CB ALA A 4 4.279 -6.665 0.478 1.00 0.40 C ATOM 0 H ALA A 4 2.863 -7.671 -1.159 1.00 0.30 H new ATOM 0 HA ALA A 4 3.264 -4.934 -0.385 1.00 0.30 H new ATOM 0 HB1 ALA A 4 4.892 -6.060 1.145 1.00 0.40 H new ATOM 0 HB2 ALA A 4 3.408 -7.033 1.020 1.00 0.40 H new ATOM 0 HB3 ALA A 4 4.864 -7.510 0.115 1.00 0.40 H new ATOM 62 N GLY A 5 5.292 -4.025 -1.465 1.00 0.28 N ATOM 63 CA GLY A 5 6.452 -3.463 -2.226 1.00 0.30 C ATOM 64 C GLY A 5 5.988 -2.895 -3.575 1.00 0.27 C ATOM 65 O GLY A 5 6.722 -2.176 -4.227 1.00 0.34 O ATOM 0 H GLY A 5 4.753 -3.341 -0.933 1.00 0.28 H new ATOM 0 HA2 GLY A 5 6.932 -2.679 -1.641 1.00 0.30 H new ATOM 0 HA3 GLY A 5 7.198 -4.241 -2.390 1.00 0.30 H new ATOM 69 N GLU A 6 4.789 -3.209 -4.008 1.00 0.24 N ATOM 70 CA GLU A 6 4.310 -2.679 -5.316 1.00 0.24 C ATOM 71 C GLU A 6 3.886 -1.206 -5.183 1.00 0.25 C ATOM 72 O GLU A 6 4.119 -0.566 -4.173 1.00 0.37 O ATOM 73 CB GLU A 6 3.124 -3.567 -5.712 1.00 0.26 C ATOM 74 CG GLU A 6 3.394 -4.187 -7.091 1.00 0.33 C ATOM 75 CD GLU A 6 2.589 -3.460 -8.172 1.00 0.39 C ATOM 76 OE1 GLU A 6 2.619 -2.239 -8.198 1.00 0.58 O ATOM 77 OE2 GLU A 6 1.944 -4.138 -8.957 1.00 0.54 O ATOM 0 H GLU A 6 4.128 -3.807 -3.512 1.00 0.24 H new ATOM 0 HA GLU A 6 5.092 -2.703 -6.075 1.00 0.24 H new ATOM 0 HB2 GLU A 6 2.978 -4.352 -4.970 1.00 0.26 H new ATOM 0 HB3 GLU A 6 2.207 -2.979 -5.738 1.00 0.26 H new ATOM 0 HG2 GLU A 6 4.458 -4.129 -7.321 1.00 0.33 H new ATOM 0 HG3 GLU A 6 3.128 -5.244 -7.080 1.00 0.33 H new ATOM 84 N SER A 7 3.271 -0.664 -6.200 1.00 0.28 N ATOM 85 CA SER A 7 2.840 0.771 -6.151 1.00 0.32 C ATOM 86 C SER A 7 1.705 0.983 -5.145 1.00 0.28 C ATOM 87 O SER A 7 0.861 0.126 -4.945 1.00 0.32 O ATOM 88 CB SER A 7 2.355 1.096 -7.560 1.00 0.41 C ATOM 89 OG SER A 7 2.805 2.397 -7.910 1.00 1.08 O ATOM 0 H SER A 7 3.046 -1.152 -7.067 1.00 0.28 H new ATOM 0 HA SER A 7 3.660 1.415 -5.833 1.00 0.32 H new ATOM 0 HB2 SER A 7 2.736 0.361 -8.269 1.00 0.41 H new ATOM 0 HB3 SER A 7 1.267 1.048 -7.605 1.00 0.41 H new ATOM 0 HG SER A 7 2.500 2.616 -8.815 1.00 1.08 H new ATOM 95 N CYS A 8 1.677 2.131 -4.518 1.00 0.26 N ATOM 96 CA CYS A 8 0.598 2.421 -3.524 1.00 0.27 C ATOM 97 C CYS A 8 0.649 3.883 -3.076 1.00 0.28 C ATOM 98 O CYS A 8 1.678 4.528 -3.141 1.00 0.36 O ATOM 99 CB CYS A 8 0.892 1.500 -2.341 1.00 0.30 C ATOM 100 SG CYS A 8 -0.188 1.932 -0.962 1.00 0.38 S ATOM 0 H CYS A 8 2.355 2.881 -4.651 1.00 0.26 H new ATOM 0 HA CYS A 8 -0.393 2.255 -3.945 1.00 0.27 H new ATOM 0 HB2 CYS A 8 0.735 0.460 -2.628 1.00 0.30 H new ATOM 0 HB3 CYS A 8 1.936 1.595 -2.043 1.00 0.30 H new ATOM 105 N ASP A 9 -0.455 4.399 -2.609 1.00 0.28 N ATOM 106 CA ASP A 9 -0.489 5.814 -2.141 1.00 0.32 C ATOM 107 C ASP A 9 -0.731 5.858 -0.622 1.00 0.30 C ATOM 108 O ASP A 9 -0.792 4.836 0.040 1.00 0.37 O ATOM 109 CB ASP A 9 -1.664 6.454 -2.900 1.00 0.36 C ATOM 110 CG ASP A 9 -1.713 5.944 -4.345 1.00 0.41 C ATOM 111 OD1 ASP A 9 -0.824 6.286 -5.105 1.00 0.52 O ATOM 112 OD2 ASP A 9 -2.643 5.219 -4.665 1.00 0.50 O ATOM 0 H ASP A 9 -1.340 3.898 -2.531 1.00 0.28 H new ATOM 0 HA ASP A 9 0.447 6.340 -2.328 1.00 0.32 H new ATOM 0 HB2 ASP A 9 -2.601 6.221 -2.394 1.00 0.36 H new ATOM 0 HB3 ASP A 9 -1.560 7.539 -2.895 1.00 0.36 H new ATOM 117 N ILE A 10 -0.881 7.034 -0.071 1.00 0.32 N ATOM 118 CA ILE A 10 -1.134 7.155 1.403 1.00 0.34 C ATOM 119 C ILE A 10 -2.608 6.834 1.683 1.00 0.35 C ATOM 120 O ILE A 10 -2.933 5.835 2.296 1.00 0.40 O ATOM 121 CB ILE A 10 -0.816 8.615 1.767 1.00 0.40 C ATOM 122 CG1 ILE A 10 0.501 9.056 1.113 1.00 0.45 C ATOM 123 CG2 ILE A 10 -0.684 8.741 3.284 1.00 0.44 C ATOM 124 CD1 ILE A 10 0.206 10.022 -0.041 1.00 0.56 C ATOM 0 H ILE A 10 -0.840 7.919 -0.576 1.00 0.32 H new ATOM 0 HA ILE A 10 -0.524 6.468 1.990 1.00 0.34 H new ATOM 0 HB ILE A 10 -1.624 9.250 1.405 1.00 0.40 H new ATOM 0 HG12 ILE A 10 1.141 9.540 1.851 1.00 0.45 H new ATOM 0 HG13 ILE A 10 1.044 8.186 0.743 1.00 0.45 H new ATOM 0 HG21 ILE A 10 -0.459 9.775 3.545 1.00 0.44 H new ATOM 0 HG22 ILE A 10 -1.620 8.443 3.757 1.00 0.44 H new ATOM 0 HG23 ILE A 10 0.121 8.095 3.634 1.00 0.44 H new ATOM 0 HD11 ILE A 10 1.143 10.333 -0.503 1.00 0.56 H new ATOM 0 HD12 ILE A 10 -0.417 9.523 -0.783 1.00 0.56 H new ATOM 0 HD13 ILE A 10 -0.318 10.898 0.342 1.00 0.56 H new ATOM 136 N PHE A 11 -3.494 7.665 1.201 1.00 0.40 N ATOM 137 CA PHE A 11 -4.965 7.424 1.387 1.00 0.46 C ATOM 138 C PHE A 11 -5.391 6.204 0.556 1.00 0.42 C ATOM 139 O PHE A 11 -6.202 5.399 0.971 1.00 0.52 O ATOM 140 CB PHE A 11 -5.665 8.703 0.874 1.00 0.52 C ATOM 141 CG PHE A 11 -5.180 9.059 -0.520 1.00 0.46 C ATOM 142 CD1 PHE A 11 -5.760 8.455 -1.641 1.00 0.47 C ATOM 143 CD2 PHE A 11 -4.133 9.976 -0.687 1.00 0.48 C ATOM 144 CE1 PHE A 11 -5.294 8.762 -2.922 1.00 0.51 C ATOM 145 CE2 PHE A 11 -3.670 10.285 -1.969 1.00 0.50 C ATOM 146 CZ PHE A 11 -4.248 9.676 -3.087 1.00 0.52 C ATOM 0 H PHE A 11 -3.264 8.511 0.680 1.00 0.40 H new ATOM 0 HA PHE A 11 -5.225 7.222 2.426 1.00 0.46 H new ATOM 0 HB2 PHE A 11 -6.744 8.552 0.861 1.00 0.52 H new ATOM 0 HB3 PHE A 11 -5.467 9.530 1.556 1.00 0.52 H new ATOM 0 HD1 PHE A 11 -6.569 7.751 -1.516 1.00 0.47 H new ATOM 0 HD2 PHE A 11 -3.684 10.444 0.176 1.00 0.48 H new ATOM 0 HE1 PHE A 11 -5.742 8.293 -3.786 1.00 0.51 H new ATOM 0 HE2 PHE A 11 -2.866 10.994 -2.096 1.00 0.50 H new ATOM 0 HZ PHE A 11 -3.887 9.911 -4.077 1.00 0.52 H new ATOM 156 N SER A 12 -4.828 6.075 -0.615 1.00 0.35 N ATOM 157 CA SER A 12 -5.150 4.923 -1.513 1.00 0.36 C ATOM 158 C SER A 12 -4.105 3.819 -1.296 1.00 0.34 C ATOM 159 O SER A 12 -3.019 3.857 -1.844 1.00 0.47 O ATOM 160 CB SER A 12 -5.077 5.509 -2.928 1.00 0.40 C ATOM 161 OG SER A 12 -4.919 4.460 -3.876 1.00 0.50 O ATOM 0 H SER A 12 -4.146 6.730 -0.996 1.00 0.35 H new ATOM 0 HA SER A 12 -6.126 4.475 -1.326 1.00 0.36 H new ATOM 0 HB2 SER A 12 -5.984 6.074 -3.145 1.00 0.40 H new ATOM 0 HB3 SER A 12 -4.242 6.206 -3.000 1.00 0.40 H new ATOM 0 HG SER A 12 -4.278 4.735 -4.565 1.00 0.50 H new ATOM 167 N GLN A 13 -4.411 2.857 -0.462 1.00 0.30 N ATOM 168 CA GLN A 13 -3.418 1.769 -0.163 1.00 0.30 C ATOM 169 C GLN A 13 -3.652 0.521 -1.030 1.00 0.26 C ATOM 170 O GLN A 13 -4.766 0.207 -1.407 1.00 0.38 O ATOM 171 CB GLN A 13 -3.631 1.427 1.321 1.00 0.35 C ATOM 172 CG GLN A 13 -3.774 2.713 2.153 1.00 0.42 C ATOM 173 CD GLN A 13 -2.762 2.715 3.300 1.00 0.34 C ATOM 174 OE1 GLN A 13 -2.544 1.711 3.944 1.00 0.45 O ATOM 175 NE2 GLN A 13 -2.125 3.812 3.582 1.00 0.35 N ATOM 0 H GLN A 13 -5.303 2.774 0.026 1.00 0.30 H new ATOM 0 HA GLN A 13 -2.402 2.100 -0.379 1.00 0.30 H new ATOM 0 HB2 GLN A 13 -4.524 0.812 1.434 1.00 0.35 H new ATOM 0 HB3 GLN A 13 -2.790 0.840 1.690 1.00 0.35 H new ATOM 0 HG2 GLN A 13 -3.617 3.585 1.518 1.00 0.42 H new ATOM 0 HG3 GLN A 13 -4.786 2.787 2.551 1.00 0.42 H new ATOM 0 HE21 GLN A 13 -2.305 4.659 3.043 1.00 0.35 H new ATOM 0 HE22 GLN A 13 -1.445 3.826 4.342 1.00 0.35 H new ATOM 184 N ASN A 14 -2.600 -0.207 -1.322 1.00 0.24 N ATOM 185 CA ASN A 14 -2.742 -1.451 -2.139 1.00 0.24 C ATOM 186 C ASN A 14 -2.452 -2.700 -1.280 1.00 0.20 C ATOM 187 O ASN A 14 -2.548 -3.815 -1.755 1.00 0.33 O ATOM 188 CB ASN A 14 -1.698 -1.316 -3.257 1.00 0.30 C ATOM 189 CG ASN A 14 -2.390 -1.246 -4.623 1.00 0.32 C ATOM 190 OD1 ASN A 14 -3.500 -1.721 -4.793 1.00 0.40 O ATOM 191 ND2 ASN A 14 -1.773 -0.676 -5.617 1.00 0.49 N ATOM 0 H ASN A 14 -1.647 0.009 -1.028 1.00 0.24 H new ATOM 0 HA ASN A 14 -3.752 -1.567 -2.532 1.00 0.24 H new ATOM 0 HB2 ASN A 14 -1.099 -0.419 -3.099 1.00 0.30 H new ATOM 0 HB3 ASN A 14 -1.015 -2.165 -3.231 1.00 0.30 H new ATOM 0 HD21 ASN A 14 -2.218 -0.628 -6.533 1.00 0.49 H new ATOM 0 HD22 ASN A 14 -0.844 -0.277 -5.480 1.00 0.49 H new ATOM 198 N CYS A 15 -2.110 -2.528 -0.023 1.00 0.22 N ATOM 199 CA CYS A 15 -1.826 -3.716 0.849 1.00 0.22 C ATOM 200 C CYS A 15 -3.124 -4.204 1.499 1.00 0.23 C ATOM 201 O CYS A 15 -3.541 -3.690 2.521 1.00 0.33 O ATOM 202 CB CYS A 15 -0.852 -3.236 1.937 1.00 0.32 C ATOM 203 SG CYS A 15 0.178 -1.882 1.319 1.00 0.31 S ATOM 0 H CYS A 15 -2.016 -1.622 0.435 1.00 0.22 H new ATOM 0 HA CYS A 15 -1.404 -4.538 0.272 1.00 0.22 H new ATOM 0 HB2 CYS A 15 -1.411 -2.905 2.812 1.00 0.32 H new ATOM 0 HB3 CYS A 15 -0.220 -4.064 2.257 1.00 0.32 H new ATOM 208 N CYS A 16 -3.769 -5.190 0.922 1.00 0.30 N ATOM 209 CA CYS A 16 -5.051 -5.700 1.520 1.00 0.39 C ATOM 210 C CYS A 16 -4.848 -6.109 2.985 1.00 0.37 C ATOM 211 O CYS A 16 -5.776 -6.086 3.768 1.00 0.45 O ATOM 212 CB CYS A 16 -5.471 -6.914 0.681 1.00 0.57 C ATOM 213 SG CYS A 16 -6.492 -6.354 -0.707 1.00 0.69 S ATOM 0 H CYS A 16 -3.469 -5.663 0.069 1.00 0.30 H new ATOM 0 HA CYS A 16 -5.818 -4.925 1.509 1.00 0.39 H new ATOM 0 HB2 CYS A 16 -4.590 -7.438 0.311 1.00 0.57 H new ATOM 0 HB3 CYS A 16 -6.028 -7.621 1.296 1.00 0.57 H new ATOM 218 N VAL A 17 -3.650 -6.475 3.364 1.00 0.39 N ATOM 219 CA VAL A 17 -3.412 -6.871 4.793 1.00 0.51 C ATOM 220 C VAL A 17 -2.176 -6.157 5.358 1.00 0.52 C ATOM 221 O VAL A 17 -1.332 -6.762 5.993 1.00 0.61 O ATOM 222 CB VAL A 17 -3.220 -8.400 4.793 1.00 0.64 C ATOM 223 CG1 VAL A 17 -4.514 -9.090 4.355 1.00 0.75 C ATOM 224 CG2 VAL A 17 -2.092 -8.798 3.836 1.00 0.64 C ATOM 0 H VAL A 17 -2.832 -6.518 2.756 1.00 0.39 H new ATOM 0 HA VAL A 17 -4.251 -6.585 5.428 1.00 0.51 H new ATOM 0 HB VAL A 17 -2.960 -8.713 5.804 1.00 0.64 H new ATOM 0 HG11 VAL A 17 -4.369 -10.170 4.358 1.00 0.75 H new ATOM 0 HG12 VAL A 17 -5.317 -8.830 5.045 1.00 0.75 H new ATOM 0 HG13 VAL A 17 -4.779 -8.762 3.350 1.00 0.75 H new ATOM 0 HG21 VAL A 17 -1.970 -9.881 3.848 1.00 0.64 H new ATOM 0 HG22 VAL A 17 -2.340 -8.472 2.826 1.00 0.64 H new ATOM 0 HG23 VAL A 17 -1.163 -8.324 4.152 1.00 0.64 H new ATOM 234 N GLY A 18 -2.071 -4.869 5.142 1.00 0.48 N ATOM 235 CA GLY A 18 -0.892 -4.110 5.677 1.00 0.53 C ATOM 236 C GLY A 18 -1.093 -2.604 5.482 1.00 0.53 C ATOM 237 O GLY A 18 -1.942 -2.172 4.726 1.00 0.77 O ATOM 0 H GLY A 18 -2.746 -4.310 4.621 1.00 0.48 H new ATOM 0 HA2 GLY A 18 -0.759 -4.331 6.736 1.00 0.53 H new ATOM 0 HA3 GLY A 18 0.017 -4.431 5.168 1.00 0.53 H new ATOM 241 N THR A 19 -0.308 -1.800 6.156 1.00 0.59 N ATOM 242 CA THR A 19 -0.441 -0.312 6.008 1.00 0.56 C ATOM 243 C THR A 19 0.349 0.176 4.788 1.00 0.45 C ATOM 244 O THR A 19 1.132 -0.555 4.206 1.00 0.44 O ATOM 245 CB THR A 19 0.126 0.293 7.298 1.00 0.70 C ATOM 246 OG1 THR A 19 -0.049 1.704 7.269 1.00 0.76 O ATOM 247 CG2 THR A 19 1.619 -0.026 7.420 1.00 0.79 C ATOM 0 H THR A 19 0.419 -2.107 6.802 1.00 0.59 H new ATOM 0 HA THR A 19 -1.479 -0.015 5.854 1.00 0.56 H new ATOM 0 HB THR A 19 -0.401 -0.132 8.152 1.00 0.70 H new ATOM 0 HG1 THR A 19 0.310 2.095 8.093 1.00 0.76 H new ATOM 0 HG21 THR A 19 2.010 0.409 8.340 1.00 0.79 H new ATOM 0 HG22 THR A 19 1.760 -1.107 7.441 1.00 0.79 H new ATOM 0 HG23 THR A 19 2.151 0.392 6.566 1.00 0.79 H new ATOM 255 N CYS A 20 0.138 1.401 4.386 1.00 0.50 N ATOM 256 CA CYS A 20 0.864 1.929 3.188 1.00 0.43 C ATOM 257 C CYS A 20 1.251 3.409 3.339 1.00 0.44 C ATOM 258 O CYS A 20 1.421 4.084 2.349 1.00 0.41 O ATOM 259 CB CYS A 20 -0.137 1.771 2.045 1.00 0.45 C ATOM 260 SG CYS A 20 0.696 1.054 0.616 1.00 0.69 S ATOM 0 H CYS A 20 -0.502 2.058 4.831 1.00 0.50 H new ATOM 0 HA CYS A 20 1.801 1.395 3.030 1.00 0.43 H new ATOM 0 HB2 CYS A 20 -0.964 1.132 2.356 1.00 0.45 H new ATOM 0 HB3 CYS A 20 -0.563 2.740 1.783 1.00 0.45 H new ATOM 265 N ALA A 21 1.392 3.906 4.559 1.00 0.57 N ATOM 266 CA ALA A 21 1.767 5.355 4.794 1.00 0.65 C ATOM 267 C ALA A 21 2.372 6.003 3.538 1.00 0.62 C ATOM 268 O ALA A 21 1.785 6.878 2.934 1.00 0.70 O ATOM 269 CB ALA A 21 2.801 5.307 5.923 1.00 0.73 C ATOM 0 H ALA A 21 1.262 3.362 5.412 1.00 0.57 H new ATOM 0 HA ALA A 21 0.894 5.957 5.044 1.00 0.65 H new ATOM 0 HB1 ALA A 21 3.129 6.319 6.159 1.00 0.73 H new ATOM 0 HB2 ALA A 21 2.353 4.855 6.808 1.00 0.73 H new ATOM 0 HB3 ALA A 21 3.658 4.712 5.607 1.00 0.73 H new ATOM 275 N PHE A 22 3.531 5.556 3.137 1.00 0.56 N ATOM 276 CA PHE A 22 4.175 6.111 1.906 1.00 0.58 C ATOM 277 C PHE A 22 4.648 4.978 0.978 1.00 0.52 C ATOM 278 O PHE A 22 5.289 5.214 -0.029 1.00 0.66 O ATOM 279 CB PHE A 22 5.359 6.930 2.417 1.00 0.67 C ATOM 280 CG PHE A 22 5.216 8.347 1.902 1.00 0.89 C ATOM 281 CD1 PHE A 22 4.444 9.280 2.609 1.00 1.21 C ATOM 282 CD2 PHE A 22 5.840 8.727 0.706 1.00 1.23 C ATOM 283 CE1 PHE A 22 4.301 10.583 2.124 1.00 1.56 C ATOM 284 CE2 PHE A 22 5.694 10.030 0.221 1.00 1.58 C ATOM 285 CZ PHE A 22 4.926 10.959 0.930 1.00 1.66 C ATOM 0 H PHE A 22 4.064 4.826 3.610 1.00 0.56 H new ATOM 0 HA PHE A 22 3.484 6.716 1.319 1.00 0.58 H new ATOM 0 HB2 PHE A 22 5.383 6.923 3.507 1.00 0.67 H new ATOM 0 HB3 PHE A 22 6.298 6.495 2.074 1.00 0.67 H new ATOM 0 HD1 PHE A 22 3.959 8.991 3.530 1.00 1.21 H new ATOM 0 HD2 PHE A 22 6.435 8.012 0.158 1.00 1.23 H new ATOM 0 HE1 PHE A 22 3.708 11.300 2.671 1.00 1.56 H new ATOM 0 HE2 PHE A 22 6.175 10.319 -0.702 1.00 1.58 H new ATOM 0 HZ PHE A 22 4.815 11.966 0.556 1.00 1.66 H new ATOM 295 N ILE A 23 4.319 3.749 1.307 1.00 0.38 N ATOM 296 CA ILE A 23 4.723 2.577 0.462 1.00 0.33 C ATOM 297 C ILE A 23 3.953 1.342 0.934 1.00 0.25 C ATOM 298 O ILE A 23 3.573 1.248 2.088 1.00 0.33 O ATOM 299 CB ILE A 23 6.244 2.348 0.653 1.00 0.37 C ATOM 300 CG1 ILE A 23 6.867 3.368 1.618 1.00 0.50 C ATOM 301 CG2 ILE A 23 6.939 2.464 -0.706 1.00 0.48 C ATOM 302 CD1 ILE A 23 8.245 2.875 2.064 1.00 0.71 C ATOM 0 H ILE A 23 3.780 3.505 2.138 1.00 0.38 H new ATOM 0 HA ILE A 23 4.502 2.761 -0.590 1.00 0.33 H new ATOM 0 HB ILE A 23 6.380 1.355 1.081 1.00 0.37 H new ATOM 0 HG12 ILE A 23 6.957 4.338 1.130 1.00 0.50 H new ATOM 0 HG13 ILE A 23 6.221 3.506 2.485 1.00 0.50 H new ATOM 0 HG21 ILE A 23 8.010 2.304 -0.582 1.00 0.48 H new ATOM 0 HG22 ILE A 23 6.537 1.713 -1.386 1.00 0.48 H new ATOM 0 HG23 ILE A 23 6.766 3.458 -1.120 1.00 0.48 H new ATOM 0 HD11 ILE A 23 8.686 3.599 2.749 1.00 0.71 H new ATOM 0 HD12 ILE A 23 8.142 1.914 2.569 1.00 0.71 H new ATOM 0 HD13 ILE A 23 8.890 2.760 1.193 1.00 0.71 H new ATOM 314 N CYS A 24 3.713 0.396 0.068 1.00 0.24 N ATOM 315 CA CYS A 24 2.954 -0.817 0.498 1.00 0.22 C ATOM 316 C CYS A 24 3.887 -1.869 1.104 1.00 0.26 C ATOM 317 O CYS A 24 4.769 -2.384 0.446 1.00 0.45 O ATOM 318 CB CYS A 24 2.279 -1.351 -0.765 1.00 0.23 C ATOM 319 SG CYS A 24 1.103 -2.644 -0.304 1.00 0.33 S ATOM 0 H CYS A 24 4.005 0.407 -0.909 1.00 0.24 H new ATOM 0 HA CYS A 24 2.226 -0.575 1.272 1.00 0.22 H new ATOM 0 HB2 CYS A 24 1.765 -0.544 -1.287 1.00 0.23 H new ATOM 0 HB3 CYS A 24 3.026 -1.749 -1.451 1.00 0.23 H new ATOM 324 N ILE A 25 3.682 -2.191 2.356 1.00 0.32 N ATOM 325 CA ILE A 25 4.539 -3.217 3.028 1.00 0.41 C ATOM 326 C ILE A 25 3.677 -4.104 3.947 1.00 0.50 C ATOM 327 O ILE A 25 2.969 -3.620 4.811 1.00 0.68 O ATOM 328 CB ILE A 25 5.585 -2.411 3.817 1.00 0.55 C ATOM 329 CG1 ILE A 25 6.604 -3.370 4.432 1.00 0.95 C ATOM 330 CG2 ILE A 25 4.916 -1.591 4.928 1.00 0.82 C ATOM 331 CD1 ILE A 25 7.829 -3.461 3.519 1.00 1.38 C ATOM 0 H ILE A 25 2.955 -1.786 2.945 1.00 0.32 H new ATOM 0 HA ILE A 25 5.022 -3.894 2.323 1.00 0.41 H new ATOM 0 HB ILE A 25 6.085 -1.724 3.134 1.00 0.55 H new ATOM 0 HG12 ILE A 25 6.899 -3.020 5.421 1.00 0.95 H new ATOM 0 HG13 ILE A 25 6.159 -4.357 4.562 1.00 0.95 H new ATOM 0 HG21 ILE A 25 5.675 -1.029 5.473 1.00 0.82 H new ATOM 0 HG22 ILE A 25 4.198 -0.899 4.488 1.00 0.82 H new ATOM 0 HG23 ILE A 25 4.399 -2.262 5.614 1.00 0.82 H new ATOM 0 HD11 ILE A 25 8.558 -4.144 3.955 1.00 1.38 H new ATOM 0 HD12 ILE A 25 7.526 -3.830 2.539 1.00 1.38 H new ATOM 0 HD13 ILE A 25 8.277 -2.473 3.412 1.00 1.38 H new ATOM 343 N GLU A 26 3.714 -5.399 3.745 1.00 0.57 N ATOM 344 CA GLU A 26 2.886 -6.321 4.581 1.00 0.70 C ATOM 345 C GLU A 26 3.771 -7.353 5.294 1.00 0.83 C ATOM 346 O GLU A 26 4.955 -7.127 5.537 1.00 1.24 O ATOM 347 CB GLU A 26 1.957 -6.993 3.570 1.00 0.75 C ATOM 348 CG GLU A 26 0.647 -6.197 3.477 1.00 0.81 C ATOM 349 CD GLU A 26 0.049 -6.302 2.068 1.00 0.79 C ATOM 350 OE1 GLU A 26 0.777 -6.076 1.115 1.00 1.08 O ATOM 351 OE2 GLU A 26 -1.137 -6.575 1.969 1.00 0.84 O ATOM 0 H GLU A 26 4.284 -5.858 3.034 1.00 0.57 H new ATOM 0 HA GLU A 26 2.340 -5.804 5.370 1.00 0.70 H new ATOM 0 HB2 GLU A 26 2.437 -7.040 2.593 1.00 0.75 H new ATOM 0 HB3 GLU A 26 1.751 -8.019 3.874 1.00 0.75 H new ATOM 0 HG2 GLU A 26 -0.067 -6.574 4.210 1.00 0.81 H new ATOM 0 HG3 GLU A 26 0.833 -5.151 3.722 1.00 0.81 H new HETATM 358 N NH2 A 27 3.225 -8.563 5.671 1.00 0.00 N TER 361 NH2 A 27