USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 213 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.699 X(o=-0.7,f=-1.1) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -148:sc= -0.17 (180deg=-0.624) USER MOD Single : A 13 ASN : amide:sc= -2.86 K(o=-2.9,f=-4.9!) USER MOD Single : A 14 GLN : amide:sc= -0.301 X(o=-0.3,f=0) USER MOD Single : A 22 THR OG1 : rot 19:sc= 0.00939 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.343 -0.144 0.056 1.00 53.41 N ATOM 2 CA CYS A 1 2.071 -0.088 -1.206 1.00 73.20 C ATOM 3 C CYS A 1 1.149 -0.404 -2.380 1.00 73.32 C ATOM 4 O CYS A 1 1.432 -1.295 -3.182 1.00 53.44 O ATOM 5 CB CYS A 1 3.244 -1.070 -1.186 1.00 33.23 C ATOM 6 SG CYS A 1 4.707 -0.500 -2.109 1.00 51.10 S ATOM 0 H1 CYS A 1 1.990 0.074 0.840 1.00 53.41 H new ATOM 0 H2 CYS A 1 0.570 0.551 0.042 1.00 53.41 H new ATOM 0 H3 CYS A 1 0.949 -1.097 0.188 1.00 53.41 H new ATOM 0 HA CYS A 1 2.455 0.924 -1.331 1.00 73.20 H new ATOM 0 HB2 CYS A 1 3.531 -1.256 -0.151 1.00 33.23 H new ATOM 0 HB3 CYS A 1 2.914 -2.022 -1.601 1.00 33.23 H new ATOM 11 N ILE A 2 0.046 0.331 -2.474 1.00 1.10 N ATOM 12 CA ILE A 2 -0.916 0.130 -3.550 1.00 52.32 C ATOM 13 C ILE A 2 -1.557 -1.251 -3.464 1.00 65.04 C ATOM 14 O ILE A 2 -0.864 -2.261 -3.345 1.00 22.15 O ATOM 15 CB ILE A 2 -0.257 0.293 -4.933 1.00 10.35 C ATOM 16 CG1 ILE A 2 0.215 1.735 -5.130 1.00 13.31 C ATOM 17 CG2 ILE A 2 -1.228 -0.107 -6.033 1.00 32.41 C ATOM 18 CD1 ILE A 2 -0.918 2.729 -5.265 1.00 31.41 C ATOM 0 H ILE A 2 -0.203 1.071 -1.818 1.00 1.10 H new ATOM 0 HA ILE A 2 -1.685 0.893 -3.431 1.00 52.32 H new ATOM 0 HB ILE A 2 0.611 -0.364 -4.985 1.00 10.35 H new ATOM 0 HG12 ILE A 2 0.841 2.022 -4.285 1.00 13.31 H new ATOM 0 HG13 ILE A 2 0.840 1.786 -6.022 1.00 13.31 H new ATOM 0 HG21 ILE A 2 -0.748 0.014 -7.004 1.00 32.41 H new ATOM 0 HG22 ILE A 2 -1.520 -1.149 -5.900 1.00 32.41 H new ATOM 0 HG23 ILE A 2 -2.113 0.527 -5.985 1.00 32.41 H new ATOM 0 HD11 ILE A 2 -0.509 3.730 -5.402 1.00 31.41 H new ATOM 0 HD12 ILE A 2 -1.531 2.467 -6.127 1.00 31.41 H new ATOM 0 HD13 ILE A 2 -1.530 2.707 -4.364 1.00 31.41 H new ATOM 30 N ALA A 3 -2.883 -1.287 -3.529 1.00 35.15 N ATOM 31 CA ALA A 3 -3.618 -2.545 -3.462 1.00 44.41 C ATOM 32 C ALA A 3 -3.225 -3.471 -4.608 1.00 43.21 C ATOM 33 O ALA A 3 -2.687 -3.026 -5.623 1.00 24.15 O ATOM 34 CB ALA A 3 -5.116 -2.283 -3.483 1.00 12.41 C ATOM 0 H ALA A 3 -3.471 -0.460 -3.628 1.00 35.15 H new ATOM 0 HA ALA A 3 -3.360 -3.039 -2.525 1.00 44.41 H new ATOM 0 HB1 ALA A 3 -5.652 -3.231 -3.432 1.00 12.41 H new ATOM 0 HB2 ALA A 3 -5.389 -1.665 -2.627 1.00 12.41 H new ATOM 0 HB3 ALA A 3 -5.382 -1.765 -4.404 1.00 12.41 H new ATOM 40 N HIS A 4 -3.496 -4.761 -4.440 1.00 32.13 N ATOM 41 CA HIS A 4 -3.171 -5.751 -5.461 1.00 5.52 C ATOM 42 C HIS A 4 -3.849 -5.409 -6.784 1.00 20.10 C ATOM 43 O HIS A 4 -5.075 -5.331 -6.862 1.00 52.41 O ATOM 44 CB HIS A 4 -3.594 -7.146 -5.002 1.00 72.22 C ATOM 45 CG HIS A 4 -2.527 -7.879 -4.249 1.00 11.23 C ATOM 46 ND1 HIS A 4 -1.698 -7.267 -3.332 1.00 72.20 N ATOM 47 CD2 HIS A 4 -2.157 -9.180 -4.279 1.00 23.30 C ATOM 48 CE1 HIS A 4 -0.863 -8.161 -2.832 1.00 50.53 C ATOM 49 NE2 HIS A 4 -1.121 -9.330 -3.390 1.00 43.31 N ATOM 0 H HIS A 4 -3.940 -5.146 -3.606 1.00 32.13 H new ATOM 0 HA HIS A 4 -2.092 -5.740 -5.613 1.00 5.52 H new ATOM 0 HB2 HIS A 4 -4.478 -7.059 -4.370 1.00 72.22 H new ATOM 0 HB3 HIS A 4 -3.881 -7.734 -5.873 1.00 72.22 H new ATOM 0 HD2 HIS A 4 -2.595 -9.956 -4.889 1.00 23.30 H new ATOM 0 HE1 HIS A 4 -0.099 -7.968 -2.093 1.00 50.53 H new ATOM 0 HE2 HIS A 4 -0.631 -10.202 -3.193 1.00 43.31 H new ATOM 57 N TYR A 5 -3.044 -5.207 -7.821 1.00 1.41 N ATOM 58 CA TYR A 5 -3.566 -4.870 -9.140 1.00 33.40 C ATOM 59 C TYR A 5 -4.478 -3.649 -9.070 1.00 33.33 C ATOM 60 O TYR A 5 -5.468 -3.557 -9.795 1.00 2.32 O ATOM 61 CB TYR A 5 -4.330 -6.058 -9.727 1.00 34.40 C ATOM 62 CG TYR A 5 -3.743 -7.401 -9.353 1.00 51.50 C ATOM 63 CD1 TYR A 5 -2.457 -7.751 -9.744 1.00 4.10 C ATOM 64 CD2 TYR A 5 -4.475 -8.319 -8.610 1.00 3.51 C ATOM 65 CE1 TYR A 5 -1.916 -8.976 -9.405 1.00 61.33 C ATOM 66 CE2 TYR A 5 -3.942 -9.545 -8.265 1.00 64.54 C ATOM 67 CZ TYR A 5 -2.662 -9.870 -8.666 1.00 11.14 C ATOM 68 OH TYR A 5 -2.128 -11.092 -8.326 1.00 11.33 O ATOM 0 H TYR A 5 -2.027 -5.271 -7.774 1.00 1.41 H new ATOM 0 HA TYR A 5 -2.722 -4.633 -9.787 1.00 33.40 H new ATOM 0 HB2 TYR A 5 -5.365 -6.016 -9.388 1.00 34.40 H new ATOM 0 HB3 TYR A 5 -4.346 -5.968 -10.813 1.00 34.40 H new ATOM 0 HD1 TYR A 5 -1.870 -7.053 -10.323 1.00 4.10 H new ATOM 0 HD2 TYR A 5 -5.478 -8.069 -8.297 1.00 3.51 H new ATOM 0 HE1 TYR A 5 -0.914 -9.232 -9.717 1.00 61.33 H new ATOM 0 HE2 TYR A 5 -4.524 -10.246 -7.684 1.00 64.54 H new ATOM 0 HH TYR A 5 -2.783 -11.601 -7.804 1.00 11.33 H new ATOM 78 N GLY A 6 -4.136 -2.713 -8.190 1.00 10.20 N ATOM 79 CA GLY A 6 -4.933 -1.509 -8.040 1.00 64.13 C ATOM 80 C GLY A 6 -4.330 -0.322 -8.765 1.00 14.53 C ATOM 81 O GLY A 6 -3.127 -0.287 -9.024 1.00 73.41 O ATOM 0 H GLY A 6 -3.322 -2.767 -7.578 1.00 10.20 H new ATOM 0 HA2 GLY A 6 -5.938 -1.692 -8.421 1.00 64.13 H new ATOM 0 HA3 GLY A 6 -5.032 -1.272 -6.981 1.00 64.13 H new ATOM 85 N LYS A 7 -5.168 0.656 -9.094 1.00 74.52 N ATOM 86 CA LYS A 7 -4.713 1.851 -9.794 1.00 12.12 C ATOM 87 C LYS A 7 -3.682 2.608 -8.963 1.00 14.52 C ATOM 88 O LYS A 7 -3.683 2.532 -7.734 1.00 15.22 O ATOM 89 CB LYS A 7 -5.900 2.765 -10.110 1.00 64.53 C ATOM 90 CG LYS A 7 -5.934 3.239 -11.553 1.00 3.54 C ATOM 91 CD LYS A 7 -5.175 4.544 -11.728 1.00 52.31 C ATOM 92 CE LYS A 7 -5.832 5.679 -10.957 1.00 52.03 C ATOM 93 NZ LYS A 7 -5.331 7.011 -11.396 1.00 74.14 N ATOM 0 H LYS A 7 -6.167 0.644 -8.887 1.00 74.52 H new ATOM 0 HA LYS A 7 -4.244 1.539 -10.727 1.00 12.12 H new ATOM 0 HB2 LYS A 7 -6.826 2.234 -9.889 1.00 64.53 H new ATOM 0 HB3 LYS A 7 -5.865 3.633 -9.452 1.00 64.53 H new ATOM 0 HG2 LYS A 7 -5.500 2.475 -12.198 1.00 3.54 H new ATOM 0 HG3 LYS A 7 -6.969 3.373 -11.869 1.00 3.54 H new ATOM 0 HD2 LYS A 7 -4.148 4.417 -11.386 1.00 52.31 H new ATOM 0 HD3 LYS A 7 -5.129 4.800 -12.786 1.00 52.31 H new ATOM 0 HE2 LYS A 7 -6.912 5.634 -11.095 1.00 52.03 H new ATOM 0 HE3 LYS A 7 -5.641 5.552 -9.891 1.00 52.03 H new ATOM 0 HZ1 LYS A 7 -5.336 7.667 -10.589 1.00 74.14 H new ATOM 0 HZ2 LYS A 7 -4.361 6.915 -11.758 1.00 74.14 H new ATOM 0 HZ3 LYS A 7 -5.946 7.382 -12.148 1.00 74.14 H new ATOM 107 N CYS A 8 -2.805 3.340 -9.641 1.00 3.31 N ATOM 108 CA CYS A 8 -1.769 4.113 -8.966 1.00 21.22 C ATOM 109 C CYS A 8 -1.994 5.610 -9.159 1.00 63.31 C ATOM 110 O CYS A 8 -2.838 6.024 -9.953 1.00 74.44 O ATOM 111 CB CYS A 8 -0.387 3.721 -9.492 1.00 43.43 C ATOM 112 SG CYS A 8 -0.154 1.928 -9.710 1.00 34.33 S ATOM 0 H CYS A 8 -2.791 3.414 -10.658 1.00 3.31 H new ATOM 0 HA CYS A 8 -1.821 3.891 -7.900 1.00 21.22 H new ATOM 0 HB2 CYS A 8 -0.220 4.217 -10.448 1.00 43.43 H new ATOM 0 HB3 CYS A 8 0.371 4.094 -8.803 1.00 43.43 H new ATOM 117 N ASP A 9 -1.232 6.416 -8.428 1.00 31.22 N ATOM 118 CA ASP A 9 -1.346 7.867 -8.519 1.00 75.31 C ATOM 119 C ASP A 9 -1.061 8.346 -9.939 1.00 10.11 C ATOM 120 O ASP A 9 -1.388 9.475 -10.301 1.00 54.24 O ATOM 121 CB ASP A 9 -0.385 8.538 -7.538 1.00 4.33 C ATOM 122 CG ASP A 9 -0.784 8.316 -6.092 1.00 64.21 C ATOM 123 OD1 ASP A 9 -1.654 9.061 -5.595 1.00 72.21 O ATOM 124 OD2 ASP A 9 -0.226 7.396 -5.458 1.00 42.10 O ATOM 0 H ASP A 9 -0.529 6.089 -7.766 1.00 31.22 H new ATOM 0 HA ASP A 9 -2.368 8.144 -8.260 1.00 75.31 H new ATOM 0 HB2 ASP A 9 0.621 8.151 -7.698 1.00 4.33 H new ATOM 0 HB3 ASP A 9 -0.351 9.608 -7.742 1.00 4.33 H new ATOM 129 N GLY A 10 -0.447 7.479 -10.739 1.00 0.33 N ATOM 130 CA GLY A 10 -0.127 7.833 -12.109 1.00 65.12 C ATOM 131 C GLY A 10 1.356 8.072 -12.315 1.00 22.41 C ATOM 132 O GLY A 10 2.101 7.147 -12.641 1.00 30.21 O ATOM 0 H GLY A 10 -0.166 6.538 -10.462 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -0.459 7.036 -12.774 1.00 65.12 H new ATOM 0 HA3 GLY A 10 -0.679 8.731 -12.387 1.00 65.12 H new ATOM 136 N ILE A 11 1.786 9.315 -12.126 1.00 35.32 N ATOM 137 CA ILE A 11 3.189 9.672 -12.293 1.00 72.54 C ATOM 138 C ILE A 11 4.079 8.852 -11.366 1.00 20.52 C ATOM 139 O ILE A 11 5.280 8.717 -11.601 1.00 4.44 O ATOM 140 CB ILE A 11 3.425 11.169 -12.022 1.00 62.00 C ATOM 141 CG1 ILE A 11 3.010 11.522 -10.593 1.00 13.45 C ATOM 142 CG2 ILE A 11 2.660 12.017 -13.027 1.00 33.31 C ATOM 143 CD1 ILE A 11 4.152 12.027 -9.739 1.00 14.34 C ATOM 0 H ILE A 11 1.182 10.092 -11.857 1.00 35.32 H new ATOM 0 HA ILE A 11 3.449 9.454 -13.329 1.00 72.54 H new ATOM 0 HB ILE A 11 4.488 11.380 -12.134 1.00 62.00 H new ATOM 0 HG12 ILE A 11 2.229 12.282 -10.627 1.00 13.45 H new ATOM 0 HG13 ILE A 11 2.576 10.640 -10.121 1.00 13.45 H new ATOM 0 HG21 ILE A 11 2.837 13.073 -12.822 1.00 33.31 H new ATOM 0 HG22 ILE A 11 3.000 11.781 -14.035 1.00 33.31 H new ATOM 0 HG23 ILE A 11 1.594 11.805 -12.945 1.00 33.31 H new ATOM 0 HD11 ILE A 11 3.784 12.258 -8.739 1.00 14.34 H new ATOM 0 HD12 ILE A 11 4.924 11.260 -9.674 1.00 14.34 H new ATOM 0 HD13 ILE A 11 4.572 12.927 -10.188 1.00 14.34 H new ATOM 155 N ILE A 12 3.481 8.304 -10.313 1.00 25.20 N ATOM 156 CA ILE A 12 4.220 7.494 -9.352 1.00 12.23 C ATOM 157 C ILE A 12 4.008 6.006 -9.609 1.00 0.13 C ATOM 158 O ILE A 12 2.966 5.449 -9.268 1.00 15.34 O ATOM 159 CB ILE A 12 3.803 7.818 -7.905 1.00 13.21 C ATOM 160 CG1 ILE A 12 3.910 9.322 -7.645 1.00 4.14 C ATOM 161 CG2 ILE A 12 4.663 7.042 -6.919 1.00 70.42 C ATOM 162 CD1 ILE A 12 3.449 9.731 -6.263 1.00 60.22 C ATOM 0 H ILE A 12 2.488 8.406 -10.104 1.00 25.20 H new ATOM 0 HA ILE A 12 5.275 7.736 -9.481 1.00 12.23 H new ATOM 0 HB ILE A 12 2.765 7.517 -7.766 1.00 13.21 H new ATOM 0 HG12 ILE A 12 4.946 9.633 -7.780 1.00 4.14 H new ATOM 0 HG13 ILE A 12 3.317 9.854 -8.389 1.00 4.14 H new ATOM 0 HG21 ILE A 12 4.356 7.282 -5.901 1.00 70.42 H new ATOM 0 HG22 ILE A 12 4.541 5.973 -7.092 1.00 70.42 H new ATOM 0 HG23 ILE A 12 5.709 7.314 -7.056 1.00 70.42 H new ATOM 0 HD11 ILE A 12 3.553 10.810 -6.149 1.00 60.22 H new ATOM 0 HD12 ILE A 12 2.404 9.451 -6.130 1.00 60.22 H new ATOM 0 HD13 ILE A 12 4.058 9.227 -5.512 1.00 60.22 H new ATOM 174 N ASN A 13 5.006 5.367 -10.211 1.00 53.54 N ATOM 175 CA ASN A 13 4.930 3.943 -10.513 1.00 75.33 C ATOM 176 C ASN A 13 5.465 3.111 -9.352 1.00 4.12 C ATOM 177 O ASN A 13 6.011 2.026 -9.553 1.00 14.32 O ATOM 178 CB ASN A 13 5.717 3.627 -11.787 1.00 15.21 C ATOM 179 CG ASN A 13 5.147 4.325 -13.007 1.00 13.34 C ATOM 180 OD1 ASN A 13 4.618 3.682 -13.913 1.00 42.04 O ATOM 181 ND2 ASN A 13 5.252 5.649 -13.034 1.00 22.23 N ATOM 0 H ASN A 13 5.877 5.813 -10.499 1.00 53.54 H new ATOM 0 HA ASN A 13 3.882 3.686 -10.668 1.00 75.33 H new ATOM 0 HB2 ASN A 13 6.756 3.927 -11.653 1.00 15.21 H new ATOM 0 HB3 ASN A 13 5.715 2.550 -11.954 1.00 15.21 H new ATOM 0 HD21 ASN A 13 4.886 6.174 -13.829 1.00 22.23 H new ATOM 0 HD22 ASN A 13 5.699 6.141 -12.260 1.00 22.23 H new ATOM 188 N GLN A 14 5.305 3.628 -8.138 1.00 24.12 N ATOM 189 CA GLN A 14 5.773 2.933 -6.944 1.00 62.15 C ATOM 190 C GLN A 14 4.769 1.873 -6.503 1.00 43.00 C ATOM 191 O GLN A 14 4.118 2.013 -5.467 1.00 63.41 O ATOM 192 CB GLN A 14 6.013 3.930 -5.809 1.00 60.51 C ATOM 193 CG GLN A 14 7.041 3.459 -4.793 1.00 63.23 C ATOM 194 CD GLN A 14 8.449 3.900 -5.141 1.00 3.54 C ATOM 195 OE1 GLN A 14 8.982 4.839 -4.548 1.00 11.04 O ATOM 196 NE2 GLN A 14 9.061 3.224 -6.106 1.00 50.41 N ATOM 0 H GLN A 14 4.855 4.525 -7.955 1.00 24.12 H new ATOM 0 HA GLN A 14 6.713 2.438 -7.187 1.00 62.15 H new ATOM 0 HB2 GLN A 14 6.342 4.879 -6.233 1.00 60.51 H new ATOM 0 HB3 GLN A 14 5.069 4.120 -5.298 1.00 60.51 H new ATOM 0 HG2 GLN A 14 6.776 3.845 -3.808 1.00 63.23 H new ATOM 0 HG3 GLN A 14 7.010 2.371 -4.728 1.00 63.23 H new ATOM 0 HE21 GLN A 14 8.582 2.453 -6.571 1.00 50.41 H new ATOM 0 HE22 GLN A 14 10.010 3.476 -6.382 1.00 50.41 H new ATOM 205 N CYS A 15 4.648 0.813 -7.296 1.00 3.35 N ATOM 206 CA CYS A 15 3.723 -0.271 -6.988 1.00 2.42 C ATOM 207 C CYS A 15 4.480 -1.536 -6.593 1.00 14.30 C ATOM 208 O CYS A 15 5.037 -2.230 -7.444 1.00 32.35 O ATOM 209 CB CYS A 15 2.822 -0.557 -8.190 1.00 53.35 C ATOM 210 SG CYS A 15 1.318 -1.502 -7.785 1.00 1.55 S ATOM 0 H CYS A 15 5.179 0.682 -8.157 1.00 3.35 H new ATOM 0 HA CYS A 15 3.105 0.040 -6.145 1.00 2.42 H new ATOM 0 HB2 CYS A 15 2.532 0.389 -8.646 1.00 53.35 H new ATOM 0 HB3 CYS A 15 3.394 -1.108 -8.936 1.00 53.35 H new ATOM 215 N CYS A 16 4.495 -1.829 -5.297 1.00 73.10 N ATOM 216 CA CYS A 16 5.182 -3.010 -4.788 1.00 0.43 C ATOM 217 C CYS A 16 4.815 -4.247 -5.602 1.00 40.45 C ATOM 218 O CYS A 16 5.634 -4.771 -6.357 1.00 62.11 O ATOM 219 CB CYS A 16 4.833 -3.233 -3.315 1.00 74.31 C ATOM 220 SG CYS A 16 5.826 -2.239 -2.156 1.00 20.31 S ATOM 0 H CYS A 16 4.039 -1.265 -4.580 1.00 73.10 H new ATOM 0 HA CYS A 16 6.255 -2.843 -4.879 1.00 0.43 H new ATOM 0 HB2 CYS A 16 3.779 -3.002 -3.164 1.00 74.31 H new ATOM 0 HB3 CYS A 16 4.965 -4.288 -3.077 1.00 74.31 H new ATOM 225 N ASP A 17 3.579 -4.707 -5.444 1.00 51.23 N ATOM 226 CA ASP A 17 3.102 -5.881 -6.166 1.00 21.03 C ATOM 227 C ASP A 17 1.963 -5.513 -7.111 1.00 14.52 C ATOM 228 O ASP A 17 1.318 -4.473 -6.970 1.00 2.00 O ATOM 229 CB ASP A 17 2.638 -6.957 -5.182 1.00 50.53 C ATOM 230 CG ASP A 17 1.127 -7.043 -5.090 1.00 23.42 C ATOM 231 OD1 ASP A 17 0.505 -6.070 -4.615 1.00 24.30 O ATOM 232 OD2 ASP A 17 0.567 -8.085 -5.491 1.00 52.15 O ATOM 0 H ASP A 17 2.889 -4.285 -4.822 1.00 51.23 H new ATOM 0 HA ASP A 17 3.928 -6.273 -6.759 1.00 21.03 H new ATOM 0 HB2 ASP A 17 3.036 -7.924 -5.491 1.00 50.53 H new ATOM 0 HB3 ASP A 17 3.048 -6.744 -4.195 1.00 50.53 H new ATOM 237 N PRO A 18 1.708 -6.383 -8.099 1.00 34.34 N ATOM 238 CA PRO A 18 2.468 -7.624 -8.276 1.00 44.34 C ATOM 239 C PRO A 18 3.898 -7.366 -8.740 1.00 52.55 C ATOM 240 O PRO A 18 4.849 -7.913 -8.183 1.00 44.41 O ATOM 241 CB PRO A 18 1.682 -8.370 -9.357 1.00 20.31 C ATOM 242 CG PRO A 18 0.975 -7.302 -10.117 1.00 40.12 C ATOM 243 CD PRO A 18 0.657 -6.224 -9.118 1.00 43.23 C ATOM 0 HA PRO A 18 2.567 -8.178 -7.343 1.00 44.34 H new ATOM 0 HB2 PRO A 18 2.346 -8.943 -10.004 1.00 20.31 H new ATOM 0 HB3 PRO A 18 0.977 -9.076 -8.918 1.00 20.31 H new ATOM 0 HG2 PRO A 18 1.601 -6.916 -10.922 1.00 40.12 H new ATOM 0 HG3 PRO A 18 0.066 -7.688 -10.578 1.00 40.12 H new ATOM 0 HD2 PRO A 18 0.685 -5.234 -9.573 1.00 43.23 H new ATOM 0 HD3 PRO A 18 -0.338 -6.352 -8.692 1.00 43.23 H new ATOM 251 N TRP A 19 4.041 -6.530 -9.762 1.00 50.44 N ATOM 252 CA TRP A 19 5.356 -6.199 -10.301 1.00 14.03 C ATOM 253 C TRP A 19 5.542 -4.689 -10.393 1.00 53.54 C ATOM 254 O TRP A 19 5.972 -4.046 -9.435 1.00 25.12 O ATOM 255 CB TRP A 19 5.539 -6.833 -11.680 1.00 72.53 C ATOM 256 CG TRP A 19 6.011 -8.255 -11.623 1.00 15.15 C ATOM 257 CD1 TRP A 19 5.384 -9.348 -12.149 1.00 62.30 C ATOM 258 CD2 TRP A 19 7.208 -8.736 -11.002 1.00 13.12 C ATOM 259 NE1 TRP A 19 6.120 -10.480 -11.893 1.00 31.21 N ATOM 260 CE2 TRP A 19 7.243 -10.131 -11.191 1.00 65.33 C ATOM 261 CE3 TRP A 19 8.254 -8.124 -10.306 1.00 53.23 C ATOM 262 CZ2 TRP A 19 8.284 -10.921 -10.709 1.00 34.31 C ATOM 263 CZ3 TRP A 19 9.285 -8.909 -9.828 1.00 21.22 C ATOM 264 CH2 TRP A 19 9.295 -10.296 -10.031 1.00 55.44 C ATOM 0 H TRP A 19 3.263 -6.069 -10.234 1.00 50.44 H new ATOM 0 HA TRP A 19 6.110 -6.598 -9.623 1.00 14.03 H new ATOM 0 HB2 TRP A 19 4.592 -6.793 -12.219 1.00 72.53 H new ATOM 0 HB3 TRP A 19 6.255 -6.243 -12.251 1.00 72.53 H new ATOM 0 HD1 TRP A 19 4.448 -9.326 -12.687 1.00 62.30 H new ATOM 0 HE1 TRP A 19 5.870 -11.427 -12.179 1.00 31.21 H new ATOM 0 HE3 TRP A 19 8.256 -7.056 -10.145 1.00 53.23 H new ATOM 0 HZ2 TRP A 19 8.293 -11.990 -10.865 1.00 34.31 H new ATOM 0 HZ3 TRP A 19 10.098 -8.446 -9.288 1.00 21.22 H new ATOM 0 HH2 TRP A 19 10.116 -10.882 -9.645 1.00 55.44 H new ATOM 275 N LEU A 20 5.215 -4.127 -11.552 1.00 13.42 N ATOM 276 CA LEU A 20 5.346 -2.690 -11.769 1.00 53.02 C ATOM 277 C LEU A 20 4.020 -2.084 -12.219 1.00 61.33 C ATOM 278 O LEU A 20 3.123 -2.795 -12.675 1.00 3.33 O ATOM 279 CB LEU A 20 6.428 -2.409 -12.813 1.00 4.24 C ATOM 280 CG LEU A 20 5.994 -2.513 -14.275 1.00 64.31 C ATOM 281 CD1 LEU A 20 7.113 -2.054 -15.198 1.00 33.22 C ATOM 282 CD2 LEU A 20 5.578 -3.939 -14.607 1.00 52.22 C ATOM 0 H LEU A 20 4.858 -4.644 -12.355 1.00 13.42 H new ATOM 0 HA LEU A 20 5.633 -2.229 -10.824 1.00 53.02 H new ATOM 0 HB2 LEU A 20 6.818 -1.406 -12.641 1.00 4.24 H new ATOM 0 HB3 LEU A 20 7.252 -3.104 -12.649 1.00 4.24 H new ATOM 0 HG LEU A 20 5.135 -1.860 -14.427 1.00 64.31 H new ATOM 0 HD11 LEU A 20 6.786 -2.135 -16.235 1.00 33.22 H new ATOM 0 HD12 LEU A 20 7.365 -1.017 -14.977 1.00 33.22 H new ATOM 0 HD13 LEU A 20 7.991 -2.681 -15.045 1.00 33.22 H new ATOM 0 HD21 LEU A 20 5.272 -3.995 -15.652 1.00 52.22 H new ATOM 0 HD22 LEU A 20 6.419 -4.612 -14.439 1.00 52.22 H new ATOM 0 HD23 LEU A 20 4.745 -4.233 -13.969 1.00 52.22 H new ATOM 294 N CYS A 21 3.904 -0.767 -12.091 1.00 14.22 N ATOM 295 CA CYS A 21 2.689 -0.064 -12.486 1.00 10.14 C ATOM 296 C CYS A 21 2.794 0.438 -13.923 1.00 13.22 C ATOM 297 O CYS A 21 3.484 1.420 -14.201 1.00 75.33 O ATOM 298 CB CYS A 21 2.425 1.111 -11.541 1.00 74.54 C ATOM 299 SG CYS A 21 0.683 1.642 -11.486 1.00 2.43 S ATOM 0 H CYS A 21 4.637 -0.164 -11.717 1.00 14.22 H new ATOM 0 HA CYS A 21 1.857 -0.765 -12.425 1.00 10.14 H new ATOM 0 HB2 CYS A 21 2.741 0.833 -10.536 1.00 74.54 H new ATOM 0 HB3 CYS A 21 3.042 1.956 -11.847 1.00 74.54 H new ATOM 304 N THR A 22 2.104 -0.242 -14.833 1.00 51.03 N ATOM 305 CA THR A 22 2.119 0.133 -16.241 1.00 44.45 C ATOM 306 C THR A 22 0.742 -0.039 -16.872 1.00 22.23 C ATOM 307 O THR A 22 0.082 -1.065 -16.707 1.00 34.03 O ATOM 308 CB THR A 22 3.143 -0.702 -17.034 1.00 54.43 C ATOM 309 OG1 THR A 22 4.453 -0.145 -16.881 1.00 60.00 O ATOM 310 CG2 THR A 22 2.775 -0.749 -18.510 1.00 5.32 C ATOM 0 H THR A 22 1.527 -1.056 -14.620 1.00 51.03 H new ATOM 0 HA THR A 22 2.406 1.184 -16.284 1.00 44.45 H new ATOM 0 HB THR A 22 3.133 -1.718 -16.641 1.00 54.43 H new ATOM 0 HG1 THR A 22 4.470 0.440 -16.095 1.00 60.00 H new ATOM 0 HG21 THR A 22 3.512 -1.344 -19.050 1.00 5.32 H new ATOM 0 HG22 THR A 22 1.790 -1.200 -18.625 1.00 5.32 H new ATOM 0 HG23 THR A 22 2.760 0.263 -18.914 1.00 5.32 H new ATOM 318 N PRO A 23 0.297 0.986 -17.612 1.00 53.44 N ATOM 319 CA PRO A 23 1.074 2.213 -17.815 1.00 71.43 C ATOM 320 C PRO A 23 1.180 3.049 -16.545 1.00 20.24 C ATOM 321 O PRO A 23 0.522 2.781 -15.539 1.00 74.54 O ATOM 322 CB PRO A 23 0.278 2.964 -18.885 1.00 52.31 C ATOM 323 CG PRO A 23 -1.118 2.464 -18.740 1.00 21.11 C ATOM 324 CD PRO A 23 -1.000 1.028 -18.308 1.00 54.33 C ATOM 0 HA PRO A 23 2.104 2.000 -18.101 1.00 71.43 H new ATOM 0 HB2 PRO A 23 0.330 4.042 -18.733 1.00 52.31 H new ATOM 0 HB3 PRO A 23 0.669 2.763 -19.883 1.00 52.31 H new ATOM 0 HG2 PRO A 23 -1.668 3.049 -18.003 1.00 21.11 H new ATOM 0 HG3 PRO A 23 -1.661 2.545 -19.681 1.00 21.11 H new ATOM 0 HD2 PRO A 23 -1.819 0.738 -17.650 1.00 54.33 H new ATOM 0 HD3 PRO A 23 -1.021 0.349 -19.160 1.00 54.33 H new ATOM 332 N PRO A 24 2.028 4.087 -16.588 1.00 12.34 N ATOM 333 CA PRO A 24 2.239 4.985 -15.448 1.00 30.53 C ATOM 334 C PRO A 24 1.024 5.862 -15.168 1.00 13.02 C ATOM 335 O PRO A 24 0.162 5.506 -14.364 1.00 14.12 O ATOM 336 CB PRO A 24 3.428 5.842 -15.887 1.00 41.31 C ATOM 337 CG PRO A 24 3.383 5.819 -17.376 1.00 75.10 C ATOM 338 CD PRO A 24 2.845 4.466 -17.753 1.00 10.04 C ATOM 0 HA PRO A 24 2.411 4.435 -14.523 1.00 30.53 H new ATOM 0 HB2 PRO A 24 3.345 6.859 -15.504 1.00 41.31 H new ATOM 0 HB3 PRO A 24 4.368 5.436 -15.513 1.00 41.31 H new ATOM 0 HG2 PRO A 24 2.743 6.614 -17.759 1.00 75.10 H new ATOM 0 HG3 PRO A 24 4.375 5.976 -17.799 1.00 75.10 H new ATOM 0 HD2 PRO A 24 2.249 4.510 -18.664 1.00 10.04 H new ATOM 0 HD3 PRO A 24 3.647 3.750 -17.931 1.00 10.04 H new ATOM 346 N ILE A 25 0.961 7.009 -15.836 1.00 25.13 N ATOM 347 CA ILE A 25 -0.150 7.936 -15.659 1.00 65.22 C ATOM 348 C ILE A 25 -1.485 7.251 -15.929 1.00 70.01 C ATOM 349 O ILE A 25 -1.822 6.955 -17.076 1.00 43.31 O ATOM 350 CB ILE A 25 -0.016 9.158 -16.586 1.00 44.34 C ATOM 351 CG1 ILE A 25 1.397 9.740 -16.499 1.00 30.30 C ATOM 352 CG2 ILE A 25 -1.052 10.213 -16.226 1.00 25.52 C ATOM 353 CD1 ILE A 25 2.191 9.593 -17.778 1.00 52.43 C ATOM 0 H ILE A 25 1.666 7.319 -16.505 1.00 25.13 H new ATOM 0 HA ILE A 25 -0.120 8.272 -14.622 1.00 65.22 H new ATOM 0 HB ILE A 25 -0.194 8.837 -17.612 1.00 44.34 H new ATOM 0 HG12 ILE A 25 1.331 10.797 -16.242 1.00 30.30 H new ATOM 0 HG13 ILE A 25 1.935 9.248 -15.689 1.00 30.30 H new ATOM 0 HG21 ILE A 25 -0.944 11.070 -16.890 1.00 25.52 H new ATOM 0 HG22 ILE A 25 -2.052 9.793 -16.335 1.00 25.52 H new ATOM 0 HG23 ILE A 25 -0.903 10.532 -15.195 1.00 25.52 H new ATOM 0 HD11 ILE A 25 3.182 10.027 -17.643 1.00 52.43 H new ATOM 0 HD12 ILE A 25 2.289 8.536 -18.026 1.00 52.43 H new ATOM 0 HD13 ILE A 25 1.675 10.109 -18.588 1.00 52.43 H new ATOM 365 N ILE A 26 -2.242 7.003 -14.866 1.00 12.43 N ATOM 366 CA ILE A 26 -3.542 6.356 -14.988 1.00 55.24 C ATOM 367 C ILE A 26 -3.398 4.924 -15.492 1.00 34.15 C ATOM 368 O ILE A 26 -3.546 4.656 -16.683 1.00 64.41 O ATOM 369 CB ILE A 26 -4.470 7.132 -15.942 1.00 1.41 C ATOM 370 CG1 ILE A 26 -4.494 8.616 -15.570 1.00 4.33 C ATOM 371 CG2 ILE A 26 -5.875 6.549 -15.906 1.00 4.21 C ATOM 372 CD1 ILE A 26 -5.102 8.889 -14.212 1.00 2.12 C ATOM 0 H ILE A 26 -1.977 7.240 -13.910 1.00 12.43 H new ATOM 0 HA ILE A 26 -3.984 6.346 -13.992 1.00 55.24 H new ATOM 0 HB ILE A 26 -4.084 7.037 -16.957 1.00 1.41 H new ATOM 0 HG12 ILE A 26 -3.475 9.003 -15.587 1.00 4.33 H new ATOM 0 HG13 ILE A 26 -5.056 9.163 -16.327 1.00 4.33 H new ATOM 0 HG21 ILE A 26 -6.518 7.108 -16.585 1.00 4.21 H new ATOM 0 HG22 ILE A 26 -5.843 5.504 -16.214 1.00 4.21 H new ATOM 0 HG23 ILE A 26 -6.271 6.617 -14.893 1.00 4.21 H new ATOM 0 HD11 ILE A 26 -5.086 9.961 -14.015 1.00 2.12 H new ATOM 0 HD12 ILE A 26 -6.132 8.533 -14.196 1.00 2.12 H new ATOM 0 HD13 ILE A 26 -4.527 8.370 -13.445 1.00 2.12 H new ATOM 384 N GLY A 27 -3.111 4.006 -14.574 1.00 21.15 N ATOM 385 CA GLY A 27 -2.953 2.611 -14.943 1.00 14.31 C ATOM 386 C GLY A 27 -2.947 1.690 -13.739 1.00 72.13 C ATOM 387 O GLY A 27 -3.093 2.140 -12.603 1.00 4.33 O ATOM 0 H GLY A 27 -2.985 4.203 -13.581 1.00 21.15 H new ATOM 0 HA2 GLY A 27 -3.762 2.322 -15.614 1.00 14.31 H new ATOM 0 HA3 GLY A 27 -2.022 2.488 -15.496 1.00 14.31 H new ATOM 391 N PHE A 28 -2.780 0.395 -13.988 1.00 50.22 N ATOM 392 CA PHE A 28 -2.758 -0.593 -12.916 1.00 13.22 C ATOM 393 C PHE A 28 -1.542 -1.505 -13.042 1.00 22.34 C ATOM 394 O PHE A 28 -1.193 -1.947 -14.137 1.00 32.01 O ATOM 395 CB PHE A 28 -4.040 -1.428 -12.937 1.00 15.53 C ATOM 396 CG PHE A 28 -5.257 -0.647 -13.345 1.00 72.31 C ATOM 397 CD1 PHE A 28 -5.571 -0.478 -14.684 1.00 63.32 C ATOM 398 CD2 PHE A 28 -6.088 -0.083 -12.390 1.00 64.31 C ATOM 399 CE1 PHE A 28 -6.689 0.240 -15.063 1.00 33.15 C ATOM 400 CE2 PHE A 28 -7.208 0.636 -12.763 1.00 21.44 C ATOM 401 CZ PHE A 28 -7.510 0.796 -14.101 1.00 5.54 C ATOM 0 H PHE A 28 -2.658 0.006 -14.923 1.00 50.22 H new ATOM 0 HA PHE A 28 -2.694 -0.061 -11.967 1.00 13.22 H new ATOM 0 HB2 PHE A 28 -3.908 -2.265 -13.623 1.00 15.53 H new ATOM 0 HB3 PHE A 28 -4.205 -1.851 -11.946 1.00 15.53 H new ATOM 0 HD1 PHE A 28 -4.934 -0.913 -15.440 1.00 63.32 H new ATOM 0 HD2 PHE A 28 -5.858 -0.207 -11.342 1.00 64.31 H new ATOM 0 HE1 PHE A 28 -6.921 0.366 -16.110 1.00 33.15 H new ATOM 0 HE2 PHE A 28 -7.846 1.072 -12.009 1.00 21.44 H new ATOM 0 HZ PHE A 28 -8.386 1.355 -14.395 1.00 5.54 H new ATOM 411 N CYS A 29 -0.899 -1.783 -11.912 1.00 60.23 N ATOM 412 CA CYS A 29 0.279 -2.642 -11.894 1.00 2.31 C ATOM 413 C CYS A 29 -0.117 -4.112 -11.993 1.00 14.13 C ATOM 414 O CYS A 29 -0.974 -4.587 -11.246 1.00 52.10 O ATOM 415 CB CYS A 29 1.088 -2.405 -10.617 1.00 64.12 C ATOM 416 SG CYS A 29 0.119 -2.560 -9.083 1.00 32.12 S ATOM 0 H CYS A 29 -1.174 -1.426 -10.997 1.00 60.23 H new ATOM 0 HA CYS A 29 0.894 -2.391 -12.758 1.00 2.31 H new ATOM 0 HB2 CYS A 29 1.914 -3.116 -10.586 1.00 64.12 H new ATOM 0 HB3 CYS A 29 1.527 -1.408 -10.658 1.00 64.12 H new ATOM 421 N LEU A 30 0.511 -4.827 -12.919 1.00 24.44 N ATOM 422 CA LEU A 30 0.225 -6.244 -13.116 1.00 22.22 C ATOM 423 C LEU A 30 1.509 -7.029 -13.366 1.00 73.34 C ATOM 424 O LEU A 30 2.579 -6.448 -13.547 1.00 33.23 O ATOM 425 CB LEU A 30 -0.738 -6.432 -14.289 1.00 51.32 C ATOM 426 CG LEU A 30 -0.222 -5.987 -15.658 1.00 75.34 C ATOM 427 CD1 LEU A 30 -0.904 -6.774 -16.767 1.00 34.42 C ATOM 428 CD2 LEU A 30 -0.440 -4.494 -15.851 1.00 41.41 C ATOM 0 H LEU A 30 1.222 -4.449 -13.546 1.00 24.44 H new ATOM 0 HA LEU A 30 -0.241 -6.625 -12.207 1.00 22.22 H new ATOM 0 HB2 LEU A 30 -1.005 -7.487 -14.349 1.00 51.32 H new ATOM 0 HB3 LEU A 30 -1.655 -5.883 -14.072 1.00 51.32 H new ATOM 0 HG LEU A 30 0.849 -6.187 -15.703 1.00 75.34 H new ATOM 0 HD11 LEU A 30 -0.524 -6.444 -17.734 1.00 34.42 H new ATOM 0 HD12 LEU A 30 -0.697 -7.837 -16.639 1.00 34.42 H new ATOM 0 HD13 LEU A 30 -1.980 -6.606 -16.723 1.00 34.42 H new ATOM 0 HD21 LEU A 30 -0.067 -4.195 -16.831 1.00 41.41 H new ATOM 0 HD22 LEU A 30 -1.505 -4.270 -15.785 1.00 41.41 H new ATOM 0 HD23 LEU A 30 0.095 -3.945 -15.076 1.00 41.41 H new TER 440 LEU A 30