USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 353 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 149:sc= 0.00617 (180deg=-0.207) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.0196 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0471 K(o=-0.047,f=-1) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -3.57! C(o=-3.6!,f=-11!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -150:sc= -0.125 (180deg=-1.78!) USER MOD ----------------------------------------------------------------- ATOM 12 N ALA A 2 2.665 -1.710 -2.944 1.00 63.31 N ATOM 13 CA ALA A 2 3.217 -2.977 -3.409 1.00 53.11 C ATOM 14 C ALA A 2 4.741 -2.945 -3.408 1.00 63.41 C ATOM 15 O ALA A 2 5.351 -1.883 -3.286 1.00 12.41 O ATOM 16 CB ALA A 2 2.695 -3.301 -4.801 1.00 55.41 C ATOM 0 HA ALA A 2 2.896 -3.759 -2.721 1.00 53.11 H new ATOM 0 HB1 ALA A 2 3.115 -4.249 -5.136 1.00 55.41 H new ATOM 0 HB2 ALA A 2 1.608 -3.375 -4.774 1.00 55.41 H new ATOM 0 HB3 ALA A 2 2.987 -2.511 -5.492 1.00 55.41 H new ATOM 22 N LYS A 3 5.353 -4.117 -3.544 1.00 72.12 N ATOM 23 CA LYS A 3 6.807 -4.225 -3.560 1.00 12.33 C ATOM 24 C LYS A 3 7.264 -5.280 -4.562 1.00 33.24 C ATOM 25 O LYS A 3 6.443 -5.950 -5.189 1.00 23.41 O ATOM 26 CB LYS A 3 7.328 -4.572 -2.163 1.00 71.24 C ATOM 27 CG LYS A 3 7.057 -6.009 -1.753 1.00 61.54 C ATOM 28 CD LYS A 3 6.987 -6.155 -0.242 1.00 42.35 C ATOM 29 CE LYS A 3 5.662 -5.648 0.305 1.00 33.44 C ATOM 30 NZ LYS A 3 5.766 -5.262 1.740 1.00 51.43 N ATOM 0 H LYS A 3 4.864 -5.006 -3.645 1.00 72.12 H new ATOM 0 HA LYS A 3 7.215 -3.261 -3.864 1.00 12.33 H new ATOM 0 HB2 LYS A 3 8.402 -4.390 -2.129 1.00 71.24 H new ATOM 0 HB3 LYS A 3 6.868 -3.903 -1.436 1.00 71.24 H new ATOM 0 HG2 LYS A 3 6.119 -6.344 -2.195 1.00 61.54 H new ATOM 0 HG3 LYS A 3 7.843 -6.655 -2.146 1.00 61.54 H new ATOM 0 HD2 LYS A 3 7.117 -7.202 0.030 1.00 42.35 H new ATOM 0 HD3 LYS A 3 7.807 -5.602 0.217 1.00 42.35 H new ATOM 0 HE2 LYS A 3 5.333 -4.789 -0.279 1.00 33.44 H new ATOM 0 HE3 LYS A 3 4.902 -6.421 0.191 1.00 33.44 H new ATOM 0 HZ1 LYS A 3 4.842 -4.922 2.076 1.00 51.43 H new ATOM 0 HZ2 LYS A 3 6.056 -6.088 2.302 1.00 51.43 H new ATOM 0 HZ3 LYS A 3 6.473 -4.506 1.846 1.00 51.43 H new ATOM 44 N ASP A 4 8.576 -5.424 -4.706 1.00 4.54 N ATOM 45 CA ASP A 4 9.142 -6.400 -5.630 1.00 2.34 C ATOM 46 C ASP A 4 8.863 -7.822 -5.155 1.00 23.41 C ATOM 47 O ASP A 4 9.248 -8.206 -4.051 1.00 53.10 O ATOM 48 CB ASP A 4 10.649 -6.183 -5.774 1.00 24.11 C ATOM 49 CG ASP A 4 11.315 -7.272 -6.592 1.00 51.15 C ATOM 50 OD1 ASP A 4 10.736 -7.678 -7.621 1.00 75.12 O ATOM 51 OD2 ASP A 4 12.415 -7.718 -6.204 1.00 32.41 O ATOM 0 H ASP A 4 9.268 -4.877 -4.194 1.00 4.54 H new ATOM 0 HA ASP A 4 8.669 -6.261 -6.602 1.00 2.34 H new ATOM 0 HB2 ASP A 4 10.831 -5.217 -6.244 1.00 24.11 H new ATOM 0 HB3 ASP A 4 11.104 -6.146 -4.784 1.00 24.11 H new ATOM 56 N GLY A 5 8.191 -8.601 -5.997 1.00 54.23 N ATOM 57 CA GLY A 5 7.870 -9.972 -5.645 1.00 44.15 C ATOM 58 C GLY A 5 6.419 -10.144 -5.244 1.00 52.25 C ATOM 59 O GLY A 5 6.057 -11.131 -4.605 1.00 22.53 O ATOM 0 H GLY A 5 7.863 -8.307 -6.917 1.00 54.23 H new ATOM 0 HA2 GLY A 5 8.089 -10.622 -6.492 1.00 44.15 H new ATOM 0 HA3 GLY A 5 8.511 -10.292 -4.824 1.00 44.15 H new ATOM 63 N ASP A 6 5.585 -9.180 -5.619 1.00 41.24 N ATOM 64 CA ASP A 6 4.164 -9.228 -5.294 1.00 64.43 C ATOM 65 C ASP A 6 3.363 -9.822 -6.449 1.00 13.52 C ATOM 66 O ASP A 6 3.649 -9.558 -7.617 1.00 31.41 O ATOM 67 CB ASP A 6 3.647 -7.828 -4.964 1.00 53.43 C ATOM 68 CG ASP A 6 2.562 -7.846 -3.906 1.00 13.24 C ATOM 69 OD1 ASP A 6 1.862 -8.873 -3.792 1.00 34.41 O ATOM 70 OD2 ASP A 6 2.412 -6.832 -3.191 1.00 61.23 O ATOM 0 H ASP A 6 5.869 -8.356 -6.148 1.00 41.24 H new ATOM 0 HA ASP A 6 4.037 -9.868 -4.421 1.00 64.43 H new ATOM 0 HB2 ASP A 6 4.476 -7.210 -4.620 1.00 53.43 H new ATOM 0 HB3 ASP A 6 3.259 -7.364 -5.871 1.00 53.43 H new ATOM 75 N VAL A 7 2.358 -10.624 -6.114 1.00 33.43 N ATOM 76 CA VAL A 7 1.514 -11.255 -7.122 1.00 63.30 C ATOM 77 C VAL A 7 0.069 -11.354 -6.646 1.00 43.24 C ATOM 78 O VAL A 7 -0.208 -11.259 -5.451 1.00 75.34 O ATOM 79 CB VAL A 7 2.023 -12.665 -7.478 1.00 4.24 C ATOM 80 CG1 VAL A 7 3.351 -12.583 -8.216 1.00 10.24 C ATOM 81 CG2 VAL A 7 2.153 -13.516 -6.224 1.00 32.14 C ATOM 0 H VAL A 7 2.108 -10.852 -5.152 1.00 33.43 H new ATOM 0 HA VAL A 7 1.558 -10.625 -8.011 1.00 63.30 H new ATOM 0 HB VAL A 7 1.296 -13.139 -8.138 1.00 4.24 H new ATOM 0 HG11 VAL A 7 3.695 -13.588 -8.459 1.00 10.24 H new ATOM 0 HG12 VAL A 7 3.222 -12.011 -9.135 1.00 10.24 H new ATOM 0 HG13 VAL A 7 4.089 -12.090 -7.583 1.00 10.24 H new ATOM 0 HG21 VAL A 7 2.514 -14.509 -6.494 1.00 32.14 H new ATOM 0 HG22 VAL A 7 2.859 -13.048 -5.538 1.00 32.14 H new ATOM 0 HG23 VAL A 7 1.180 -13.602 -5.740 1.00 32.14 H new ATOM 91 N GLU A 8 -0.847 -11.545 -7.590 1.00 51.34 N ATOM 92 CA GLU A 8 -2.265 -11.656 -7.267 1.00 4.22 C ATOM 93 C GLU A 8 -2.775 -13.068 -7.538 1.00 15.04 C ATOM 94 O GLU A 8 -2.409 -13.692 -8.532 1.00 71.34 O ATOM 95 CB GLU A 8 -3.076 -10.644 -8.078 1.00 14.41 C ATOM 96 CG GLU A 8 -3.124 -9.260 -7.452 1.00 31.02 C ATOM 97 CD GLU A 8 -4.197 -8.380 -8.063 1.00 13.05 C ATOM 98 OE1 GLU A 8 -5.362 -8.826 -8.130 1.00 61.24 O ATOM 99 OE2 GLU A 8 -3.873 -7.246 -8.473 1.00 32.03 O ATOM 0 H GLU A 8 -0.633 -11.626 -8.584 1.00 51.34 H new ATOM 0 HA GLU A 8 -2.388 -11.441 -6.205 1.00 4.22 H new ATOM 0 HB2 GLU A 8 -2.649 -10.567 -9.078 1.00 14.41 H new ATOM 0 HB3 GLU A 8 -4.094 -11.016 -8.194 1.00 14.41 H new ATOM 0 HG2 GLU A 8 -3.304 -9.356 -6.381 1.00 31.02 H new ATOM 0 HG3 GLU A 8 -2.153 -8.778 -7.570 1.00 31.02 H new ATOM 106 N GLY A 9 -3.624 -13.566 -6.643 1.00 55.44 N ATOM 107 CA GLY A 9 -4.172 -14.900 -6.803 1.00 24.34 C ATOM 108 C GLY A 9 -4.067 -15.725 -5.535 1.00 1.20 C ATOM 109 O GLY A 9 -3.846 -15.199 -4.444 1.00 24.43 O ATOM 0 H GLY A 9 -3.941 -13.069 -5.811 1.00 55.44 H new ATOM 0 HA2 GLY A 9 -5.218 -14.827 -7.100 1.00 24.34 H new ATOM 0 HA3 GLY A 9 -3.647 -15.411 -7.610 1.00 24.34 H new ATOM 113 N PRO A 10 -4.230 -17.049 -5.671 1.00 22.23 N ATOM 114 CA PRO A 10 -4.158 -17.976 -4.537 1.00 43.02 C ATOM 115 C PRO A 10 -2.742 -18.108 -3.985 1.00 53.24 C ATOM 116 O PRO A 10 -1.772 -18.138 -4.741 1.00 43.12 O ATOM 117 CB PRO A 10 -4.624 -19.305 -5.136 1.00 33.43 C ATOM 118 CG PRO A 10 -4.317 -19.195 -6.589 1.00 51.03 C ATOM 119 CD PRO A 10 -4.496 -17.744 -6.941 1.00 74.14 C ATOM 0 HA PRO A 10 -4.761 -17.637 -3.695 1.00 43.02 H new ATOM 0 HB2 PRO A 10 -4.101 -20.148 -4.684 1.00 33.43 H new ATOM 0 HB3 PRO A 10 -5.689 -19.463 -4.967 1.00 33.43 H new ATOM 0 HG2 PRO A 10 -3.300 -19.525 -6.799 1.00 51.03 H new ATOM 0 HG3 PRO A 10 -4.984 -19.825 -7.178 1.00 51.03 H new ATOM 0 HD2 PRO A 10 -3.803 -17.432 -7.723 1.00 74.14 H new ATOM 0 HD3 PRO A 10 -5.502 -17.541 -7.307 1.00 74.14 H new ATOM 127 N ALA A 11 -2.633 -18.187 -2.663 1.00 44.43 N ATOM 128 CA ALA A 11 -1.336 -18.318 -2.011 1.00 2.12 C ATOM 129 C ALA A 11 -0.630 -19.598 -2.444 1.00 73.45 C ATOM 130 O ALA A 11 -1.165 -20.696 -2.291 1.00 41.32 O ATOM 131 CB ALA A 11 -1.501 -18.290 -0.499 1.00 24.15 C ATOM 0 H ALA A 11 -3.427 -18.163 -2.023 1.00 44.43 H new ATOM 0 HA ALA A 11 -0.718 -17.473 -2.314 1.00 2.12 H new ATOM 0 HB1 ALA A 11 -0.525 -18.389 -0.025 1.00 24.15 H new ATOM 0 HB2 ALA A 11 -1.956 -17.346 -0.200 1.00 24.15 H new ATOM 0 HB3 ALA A 11 -2.141 -19.116 -0.187 1.00 24.15 H new ATOM 137 N GLY A 12 0.574 -19.450 -2.988 1.00 23.23 N ATOM 138 CA GLY A 12 1.333 -20.603 -3.436 1.00 73.41 C ATOM 139 C GLY A 12 1.356 -20.730 -4.946 1.00 65.15 C ATOM 140 O GLY A 12 1.738 -21.770 -5.484 1.00 31.42 O ATOM 0 H GLY A 12 1.037 -18.552 -3.126 1.00 23.23 H new ATOM 0 HA2 GLY A 12 2.355 -20.528 -3.065 1.00 73.41 H new ATOM 0 HA3 GLY A 12 0.903 -21.507 -3.005 1.00 73.41 H new ATOM 144 N CYS A 13 0.946 -19.670 -5.634 1.00 44.41 N ATOM 145 CA CYS A 13 0.920 -19.666 -7.092 1.00 33.33 C ATOM 146 C CYS A 13 2.329 -19.529 -7.661 1.00 73.33 C ATOM 147 O CYS A 13 3.317 -19.622 -6.933 1.00 11.52 O ATOM 148 CB CYS A 13 0.038 -18.526 -7.604 1.00 35.01 C ATOM 149 SG CYS A 13 0.755 -16.868 -7.369 1.00 32.01 S ATOM 0 H CYS A 13 0.627 -18.802 -5.205 1.00 44.41 H new ATOM 0 HA CYS A 13 0.504 -20.616 -7.426 1.00 33.33 H new ATOM 0 HB2 CYS A 13 -0.155 -18.679 -8.666 1.00 35.01 H new ATOM 0 HB3 CYS A 13 -0.925 -18.569 -7.095 1.00 35.01 H new ATOM 154 N LYS A 14 2.413 -19.308 -8.969 1.00 23.32 N ATOM 155 CA LYS A 14 3.700 -19.157 -9.638 1.00 11.41 C ATOM 156 C LYS A 14 4.124 -17.692 -9.677 1.00 13.24 C ATOM 157 O LYS A 14 3.320 -16.795 -9.420 1.00 60.11 O ATOM 158 CB LYS A 14 3.627 -19.715 -11.061 1.00 31.11 C ATOM 159 CG LYS A 14 4.620 -20.834 -11.327 1.00 15.50 C ATOM 160 CD LYS A 14 4.286 -22.078 -10.521 1.00 64.14 C ATOM 161 CE LYS A 14 5.251 -22.265 -9.361 1.00 22.45 C ATOM 162 NZ LYS A 14 6.244 -23.341 -9.633 1.00 20.45 N ATOM 0 H LYS A 14 1.605 -19.230 -9.587 1.00 23.32 H new ATOM 0 HA LYS A 14 4.444 -19.718 -9.072 1.00 11.41 H new ATOM 0 HB2 LYS A 14 2.618 -20.084 -11.246 1.00 31.11 H new ATOM 0 HB3 LYS A 14 3.806 -18.906 -11.769 1.00 31.11 H new ATOM 0 HG2 LYS A 14 4.620 -21.077 -12.390 1.00 15.50 H new ATOM 0 HG3 LYS A 14 5.626 -20.496 -11.077 1.00 15.50 H new ATOM 0 HD2 LYS A 14 3.267 -22.004 -10.140 1.00 64.14 H new ATOM 0 HD3 LYS A 14 4.321 -22.953 -11.170 1.00 64.14 H new ATOM 0 HE2 LYS A 14 5.774 -21.328 -9.169 1.00 22.45 H new ATOM 0 HE3 LYS A 14 4.691 -22.508 -8.458 1.00 22.45 H new ATOM 0 HZ1 LYS A 14 7.137 -23.119 -9.149 1.00 20.45 H new ATOM 0 HZ2 LYS A 14 5.877 -24.249 -9.283 1.00 20.45 H new ATOM 0 HZ3 LYS A 14 6.413 -23.407 -10.657 1.00 20.45 H new ATOM 176 N LYS A 15 5.391 -17.456 -10.000 1.00 54.41 N ATOM 177 CA LYS A 15 5.921 -16.100 -10.076 1.00 4.34 C ATOM 178 C LYS A 15 6.779 -15.920 -11.324 1.00 24.01 C ATOM 179 O LYS A 15 7.009 -16.870 -12.073 1.00 3.12 O ATOM 180 CB LYS A 15 6.747 -15.783 -8.826 1.00 51.25 C ATOM 181 CG LYS A 15 5.907 -15.369 -7.631 1.00 55.40 C ATOM 182 CD LYS A 15 6.499 -15.881 -6.329 1.00 11.42 C ATOM 183 CE LYS A 15 5.571 -15.616 -5.153 1.00 24.24 C ATOM 184 NZ LYS A 15 6.023 -16.321 -3.921 1.00 33.11 N ATOM 0 H LYS A 15 6.070 -18.187 -10.213 1.00 54.41 H new ATOM 0 HA LYS A 15 5.079 -15.410 -10.133 1.00 4.34 H new ATOM 0 HB2 LYS A 15 7.337 -16.660 -8.559 1.00 51.25 H new ATOM 0 HB3 LYS A 15 7.451 -14.984 -9.059 1.00 51.25 H new ATOM 0 HG2 LYS A 15 5.834 -14.282 -7.596 1.00 55.40 H new ATOM 0 HG3 LYS A 15 4.894 -15.753 -7.747 1.00 55.40 H new ATOM 0 HD2 LYS A 15 6.689 -16.951 -6.410 1.00 11.42 H new ATOM 0 HD3 LYS A 15 7.461 -15.399 -6.151 1.00 11.42 H new ATOM 0 HE2 LYS A 15 5.524 -14.544 -4.962 1.00 24.24 H new ATOM 0 HE3 LYS A 15 4.561 -15.939 -5.407 1.00 24.24 H new ATOM 0 HZ1 LYS A 15 5.365 -16.116 -3.142 1.00 33.11 H new ATOM 0 HZ2 LYS A 15 6.044 -17.346 -4.095 1.00 33.11 H new ATOM 0 HZ3 LYS A 15 6.976 -15.994 -3.664 1.00 33.11 H new ATOM 198 N TYR A 16 7.251 -14.697 -11.541 1.00 22.42 N ATOM 199 CA TYR A 16 8.083 -14.394 -12.699 1.00 41.41 C ATOM 200 C TYR A 16 9.301 -15.311 -12.751 1.00 74.52 C ATOM 201 O TYR A 16 9.901 -15.623 -11.723 1.00 25.31 O ATOM 202 CB TYR A 16 8.533 -12.932 -12.661 1.00 24.34 C ATOM 203 CG TYR A 16 9.441 -12.548 -13.807 1.00 40.03 C ATOM 204 CD1 TYR A 16 8.931 -12.340 -15.083 1.00 70.40 C ATOM 205 CD2 TYR A 16 10.808 -12.393 -13.615 1.00 63.44 C ATOM 206 CE1 TYR A 16 9.756 -11.990 -16.134 1.00 3.10 C ATOM 207 CE2 TYR A 16 11.641 -12.042 -14.660 1.00 51.40 C ATOM 208 CZ TYR A 16 11.110 -11.841 -15.917 1.00 63.24 C ATOM 209 OH TYR A 16 11.937 -11.492 -16.961 1.00 34.11 O ATOM 0 H TYR A 16 7.072 -13.900 -10.930 1.00 22.42 H new ATOM 0 HA TYR A 16 7.487 -14.561 -13.596 1.00 41.41 H new ATOM 0 HB2 TYR A 16 7.653 -12.289 -12.675 1.00 24.34 H new ATOM 0 HB3 TYR A 16 9.050 -12.744 -11.720 1.00 24.34 H new ATOM 0 HD1 TYR A 16 7.871 -12.454 -15.256 1.00 70.40 H new ATOM 0 HD2 TYR A 16 11.227 -12.550 -12.632 1.00 63.44 H new ATOM 0 HE1 TYR A 16 9.343 -11.834 -17.120 1.00 3.10 H new ATOM 0 HE2 TYR A 16 12.702 -11.926 -14.494 1.00 51.40 H new ATOM 0 HH TYR A 16 12.860 -11.427 -16.639 1.00 34.11 H new ATOM 219 N ASP A 17 9.659 -15.740 -13.956 1.00 72.14 N ATOM 220 CA ASP A 17 10.806 -16.621 -14.145 1.00 54.11 C ATOM 221 C ASP A 17 10.624 -17.923 -13.372 1.00 33.14 C ATOM 222 O ASP A 17 11.490 -18.321 -12.592 1.00 52.23 O ATOM 223 CB ASP A 17 12.091 -15.923 -13.698 1.00 11.11 C ATOM 224 CG ASP A 17 12.663 -15.019 -14.772 1.00 53.21 C ATOM 225 OD1 ASP A 17 11.940 -14.727 -15.748 1.00 23.31 O ATOM 226 OD2 ASP A 17 13.833 -14.603 -14.638 1.00 31.35 O ATOM 0 H ASP A 17 9.172 -15.492 -14.817 1.00 72.14 H new ATOM 0 HA ASP A 17 10.881 -16.857 -15.206 1.00 54.11 H new ATOM 0 HB2 ASP A 17 11.889 -15.335 -12.802 1.00 11.11 H new ATOM 0 HB3 ASP A 17 12.833 -16.674 -13.426 1.00 11.11 H new ATOM 231 N VAL A 18 9.491 -18.583 -13.592 1.00 12.15 N ATOM 232 CA VAL A 18 9.195 -19.840 -12.915 1.00 72.35 C ATOM 233 C VAL A 18 8.310 -20.733 -13.778 1.00 62.23 C ATOM 234 O VAL A 18 7.386 -20.257 -14.437 1.00 21.14 O ATOM 235 CB VAL A 18 8.499 -19.600 -11.563 1.00 15.12 C ATOM 236 CG1 VAL A 18 8.167 -20.923 -10.890 1.00 74.22 C ATOM 237 CG2 VAL A 18 9.370 -18.738 -10.661 1.00 74.04 C ATOM 0 H VAL A 18 8.763 -18.268 -14.234 1.00 12.15 H new ATOM 0 HA VAL A 18 10.149 -20.337 -12.740 1.00 72.35 H new ATOM 0 HB VAL A 18 7.565 -19.068 -11.745 1.00 15.12 H new ATOM 0 HG11 VAL A 18 7.676 -20.733 -9.936 1.00 74.22 H new ATOM 0 HG12 VAL A 18 7.502 -21.501 -11.532 1.00 74.22 H new ATOM 0 HG13 VAL A 18 9.085 -21.485 -10.719 1.00 74.22 H new ATOM 0 HG21 VAL A 18 8.862 -18.578 -9.710 1.00 74.04 H new ATOM 0 HG22 VAL A 18 10.321 -19.241 -10.485 1.00 74.04 H new ATOM 0 HG23 VAL A 18 9.551 -17.776 -11.141 1.00 74.04 H new ATOM 247 N GLU A 19 8.600 -22.031 -13.769 1.00 42.52 N ATOM 248 CA GLU A 19 7.830 -22.990 -14.552 1.00 23.21 C ATOM 249 C GLU A 19 6.390 -23.068 -14.054 1.00 0.34 C ATOM 250 O GLU A 19 6.104 -22.761 -12.896 1.00 22.22 O ATOM 251 CB GLU A 19 8.480 -24.374 -14.485 1.00 72.03 C ATOM 252 CG GLU A 19 8.265 -25.208 -15.737 1.00 43.13 C ATOM 253 CD GLU A 19 7.101 -26.170 -15.605 1.00 21.42 C ATOM 254 OE1 GLU A 19 6.896 -26.703 -14.494 1.00 13.43 O ATOM 255 OE2 GLU A 19 6.396 -26.392 -16.611 1.00 51.42 O ATOM 0 H GLU A 19 9.362 -22.442 -13.229 1.00 42.52 H new ATOM 0 HA GLU A 19 7.820 -22.650 -15.588 1.00 23.21 H new ATOM 0 HB2 GLU A 19 9.550 -24.256 -14.317 1.00 72.03 H new ATOM 0 HB3 GLU A 19 8.080 -24.913 -13.626 1.00 72.03 H new ATOM 0 HG2 GLU A 19 8.089 -24.545 -16.584 1.00 43.13 H new ATOM 0 HG3 GLU A 19 9.173 -25.770 -15.955 1.00 43.13 H new ATOM 262 N CYS A 20 5.486 -23.479 -14.937 1.00 22.15 N ATOM 263 CA CYS A 20 4.075 -23.597 -14.589 1.00 43.30 C ATOM 264 C CYS A 20 3.392 -24.663 -15.441 1.00 23.04 C ATOM 265 O CYS A 20 3.964 -25.156 -16.413 1.00 3.10 O ATOM 266 CB CYS A 20 3.369 -22.252 -14.773 1.00 43.13 C ATOM 267 SG CYS A 20 3.304 -21.677 -16.501 1.00 31.13 S ATOM 0 H CYS A 20 5.706 -23.736 -15.899 1.00 22.15 H new ATOM 0 HA CYS A 20 4.008 -23.895 -13.543 1.00 43.30 H new ATOM 0 HB2 CYS A 20 2.352 -22.332 -14.389 1.00 43.13 H new ATOM 0 HB3 CYS A 20 3.879 -21.501 -14.170 1.00 43.13 H new ATOM 272 N ASP A 21 2.166 -25.014 -15.068 1.00 43.32 N ATOM 273 CA ASP A 21 1.404 -26.020 -15.798 1.00 21.21 C ATOM 274 C ASP A 21 0.472 -25.366 -16.813 1.00 45.13 C ATOM 275 O ASP A 21 -0.085 -24.298 -16.561 1.00 44.52 O ATOM 276 CB ASP A 21 0.596 -26.882 -14.827 1.00 13.24 C ATOM 277 CG ASP A 21 1.392 -27.269 -13.596 1.00 14.23 C ATOM 278 OD1 ASP A 21 2.389 -28.007 -13.741 1.00 53.13 O ATOM 279 OD2 ASP A 21 1.018 -26.833 -12.487 1.00 0.11 O ATOM 0 H ASP A 21 1.679 -24.617 -14.265 1.00 43.32 H new ATOM 0 HA ASP A 21 2.109 -26.654 -16.335 1.00 21.21 H new ATOM 0 HB2 ASP A 21 -0.298 -26.339 -14.522 1.00 13.24 H new ATOM 0 HB3 ASP A 21 0.262 -27.785 -15.339 1.00 13.24 H new ATOM 284 N SER A 22 0.309 -26.014 -17.962 1.00 50.23 N ATOM 285 CA SER A 22 -0.551 -25.493 -19.018 1.00 53.41 C ATOM 286 C SER A 22 -0.138 -24.076 -19.406 1.00 30.12 C ATOM 287 O SER A 22 -0.949 -23.293 -19.898 1.00 75.52 O ATOM 288 CB SER A 22 -2.013 -25.504 -18.566 1.00 61.03 C ATOM 289 OG SER A 22 -2.339 -26.725 -17.924 1.00 43.44 O ATOM 0 H SER A 22 0.761 -26.901 -18.185 1.00 50.23 H new ATOM 0 HA SER A 22 -0.443 -26.136 -19.891 1.00 53.41 H new ATOM 0 HB2 SER A 22 -2.193 -24.672 -17.885 1.00 61.03 H new ATOM 0 HB3 SER A 22 -2.664 -25.357 -19.427 1.00 61.03 H new ATOM 0 HG SER A 22 -3.278 -26.706 -17.643 1.00 43.44 H new ATOM 295 N GLY A 23 1.132 -23.754 -19.179 1.00 50.23 N ATOM 296 CA GLY A 23 1.632 -22.432 -19.510 1.00 62.30 C ATOM 297 C GLY A 23 0.814 -21.326 -18.874 1.00 33.53 C ATOM 298 O GLY A 23 0.777 -20.205 -19.378 1.00 54.23 O ATOM 0 H GLY A 23 1.823 -24.384 -18.772 1.00 50.23 H new ATOM 0 HA2 GLY A 23 2.668 -22.347 -19.183 1.00 62.30 H new ATOM 0 HA3 GLY A 23 1.628 -22.306 -20.593 1.00 62.30 H new ATOM 302 N GLU A 24 0.155 -21.644 -17.764 1.00 13.24 N ATOM 303 CA GLU A 24 -0.669 -20.668 -17.060 1.00 32.02 C ATOM 304 C GLU A 24 0.101 -20.040 -15.901 1.00 73.35 C ATOM 305 O GLU A 24 0.655 -20.743 -15.056 1.00 62.31 O ATOM 306 CB GLU A 24 -1.948 -21.328 -16.539 1.00 25.13 C ATOM 307 CG GLU A 24 -2.960 -21.638 -17.628 1.00 72.13 C ATOM 308 CD GLU A 24 -4.339 -21.941 -17.074 1.00 63.43 C ATOM 309 OE1 GLU A 24 -4.431 -22.729 -16.110 1.00 11.13 O ATOM 310 OE2 GLU A 24 -5.325 -21.390 -17.606 1.00 35.41 O ATOM 0 H GLU A 24 0.176 -22.568 -17.333 1.00 13.24 H new ATOM 0 HA GLU A 24 -0.936 -19.881 -17.765 1.00 32.02 H new ATOM 0 HB2 GLU A 24 -1.686 -22.252 -16.024 1.00 25.13 H new ATOM 0 HB3 GLU A 24 -2.410 -20.672 -15.801 1.00 25.13 H new ATOM 0 HG2 GLU A 24 -3.025 -20.791 -18.310 1.00 72.13 H new ATOM 0 HG3 GLU A 24 -2.611 -22.491 -18.211 1.00 72.13 H new ATOM 317 N CYS A 25 0.131 -18.712 -15.870 1.00 31.23 N ATOM 318 CA CYS A 25 0.833 -17.988 -14.817 1.00 52.31 C ATOM 319 C CYS A 25 -0.155 -17.355 -13.841 1.00 4.21 C ATOM 320 O CYS A 25 -1.358 -17.312 -14.098 1.00 40.53 O ATOM 321 CB CYS A 25 1.730 -16.908 -15.424 1.00 4.50 C ATOM 322 SG CYS A 25 3.121 -17.560 -16.404 1.00 32.14 S ATOM 0 H CYS A 25 -0.323 -18.115 -16.562 1.00 31.23 H new ATOM 0 HA CYS A 25 1.451 -18.700 -14.270 1.00 52.31 H new ATOM 0 HB2 CYS A 25 1.124 -16.262 -16.059 1.00 4.50 H new ATOM 0 HB3 CYS A 25 2.125 -16.286 -14.621 1.00 4.50 H new ATOM 327 N CYS A 26 0.363 -16.864 -12.719 1.00 72.45 N ATOM 328 CA CYS A 26 -0.471 -16.234 -11.704 1.00 14.23 C ATOM 329 C CYS A 26 -1.351 -15.149 -12.319 1.00 33.41 C ATOM 330 O CYS A 26 -1.168 -14.771 -13.475 1.00 53.54 O ATOM 331 CB CYS A 26 0.400 -15.633 -10.599 1.00 42.01 C ATOM 332 SG CYS A 26 -0.254 -15.883 -8.917 1.00 42.13 S ATOM 0 H CYS A 26 1.357 -16.891 -12.491 1.00 72.45 H new ATOM 0 HA CYS A 26 -1.116 -17.000 -11.273 1.00 14.23 H new ATOM 0 HB2 CYS A 26 1.397 -16.071 -10.658 1.00 42.01 H new ATOM 0 HB3 CYS A 26 0.510 -14.564 -10.779 1.00 42.01 H new ATOM 337 N GLN A 27 -2.305 -14.655 -11.537 1.00 35.02 N ATOM 338 CA GLN A 27 -3.214 -13.615 -12.005 1.00 43.10 C ATOM 339 C GLN A 27 -2.440 -12.384 -12.465 1.00 53.34 C ATOM 340 O GLN A 27 -2.459 -12.030 -13.645 1.00 22.43 O ATOM 341 CB GLN A 27 -4.196 -13.230 -10.898 1.00 13.03 C ATOM 342 CG GLN A 27 -4.849 -14.425 -10.221 1.00 50.32 C ATOM 343 CD GLN A 27 -5.461 -15.395 -11.213 1.00 3.42 C ATOM 344 OE1 GLN A 27 -4.777 -16.268 -11.747 1.00 23.32 O ATOM 345 NE2 GLN A 27 -6.756 -15.246 -11.465 1.00 0.04 N ATOM 0 H GLN A 27 -2.469 -14.958 -10.577 1.00 35.02 H new ATOM 0 HA GLN A 27 -3.772 -14.010 -12.854 1.00 43.10 H new ATOM 0 HB2 GLN A 27 -3.671 -12.640 -10.147 1.00 13.03 H new ATOM 0 HB3 GLN A 27 -4.973 -12.592 -11.319 1.00 13.03 H new ATOM 0 HG2 GLN A 27 -4.106 -14.948 -9.619 1.00 50.32 H new ATOM 0 HG3 GLN A 27 -5.622 -14.073 -9.538 1.00 50.32 H new ATOM 0 HE21 GLN A 27 -7.285 -14.508 -10.999 1.00 0.04 H new ATOM 0 HE22 GLN A 27 -7.222 -15.869 -12.124 1.00 0.04 H new ATOM 354 N LYS A 28 -1.761 -11.733 -11.527 1.00 42.01 N ATOM 355 CA LYS A 28 -0.980 -10.541 -11.835 1.00 65.12 C ATOM 356 C LYS A 28 0.302 -10.502 -11.009 1.00 64.35 C ATOM 357 O LYS A 28 0.478 -11.293 -10.083 1.00 31.01 O ATOM 358 CB LYS A 28 -1.807 -9.281 -11.571 1.00 72.31 C ATOM 359 CG LYS A 28 -2.972 -9.107 -12.530 1.00 41.52 C ATOM 360 CD LYS A 28 -4.099 -8.306 -11.899 1.00 62.10 C ATOM 361 CE LYS A 28 -5.461 -8.815 -12.344 1.00 32.42 C ATOM 362 NZ LYS A 28 -6.043 -7.972 -13.425 1.00 24.40 N ATOM 0 H LYS A 28 -1.736 -12.011 -10.546 1.00 42.01 H new ATOM 0 HA LYS A 28 -0.711 -10.577 -12.891 1.00 65.12 H new ATOM 0 HB2 LYS A 28 -2.189 -9.314 -10.551 1.00 72.31 H new ATOM 0 HB3 LYS A 28 -1.157 -8.409 -11.640 1.00 72.31 H new ATOM 0 HG2 LYS A 28 -2.628 -8.604 -13.434 1.00 41.52 H new ATOM 0 HG3 LYS A 28 -3.345 -10.086 -12.832 1.00 41.52 H new ATOM 0 HD2 LYS A 28 -4.025 -8.364 -10.813 1.00 62.10 H new ATOM 0 HD3 LYS A 28 -3.996 -7.255 -12.170 1.00 62.10 H new ATOM 0 HE2 LYS A 28 -5.367 -9.842 -12.696 1.00 32.42 H new ATOM 0 HE3 LYS A 28 -6.139 -8.831 -11.491 1.00 32.42 H new ATOM 0 HZ1 LYS A 28 -6.971 -8.352 -13.700 1.00 24.40 H new ATOM 0 HZ2 LYS A 28 -6.156 -6.997 -13.082 1.00 24.40 H new ATOM 0 HZ3 LYS A 28 -5.409 -7.977 -14.249 1.00 24.40 H new ATOM 376 N GLN A 29 1.193 -9.577 -11.351 1.00 64.23 N ATOM 377 CA GLN A 29 2.458 -9.436 -10.640 1.00 3.10 C ATOM 378 C GLN A 29 2.987 -8.009 -10.747 1.00 72.33 C ATOM 379 O GLN A 29 2.841 -7.359 -11.782 1.00 54.24 O ATOM 380 CB GLN A 29 3.492 -10.418 -11.194 1.00 33.20 C ATOM 381 CG GLN A 29 4.890 -10.210 -10.635 1.00 31.01 C ATOM 382 CD GLN A 29 5.679 -11.501 -10.540 1.00 72.12 C ATOM 383 OE1 GLN A 29 5.165 -12.580 -10.838 1.00 14.42 O ATOM 384 NE2 GLN A 29 6.936 -11.398 -10.124 1.00 53.03 N ATOM 0 H GLN A 29 1.062 -8.915 -12.115 1.00 64.23 H new ATOM 0 HA GLN A 29 2.281 -9.661 -9.588 1.00 3.10 H new ATOM 0 HB2 GLN A 29 3.169 -11.435 -10.973 1.00 33.20 H new ATOM 0 HB3 GLN A 29 3.526 -10.323 -12.279 1.00 33.20 H new ATOM 0 HG2 GLN A 29 5.429 -9.505 -11.268 1.00 31.01 H new ATOM 0 HG3 GLN A 29 4.818 -9.759 -9.645 1.00 31.01 H new ATOM 0 HE21 GLN A 29 7.322 -10.484 -9.888 1.00 53.03 H new ATOM 0 HE22 GLN A 29 7.516 -12.233 -10.041 1.00 53.03 H new ATOM 393 N TYR A 30 3.601 -7.529 -9.672 1.00 13.22 N ATOM 394 CA TYR A 30 4.149 -6.178 -9.644 1.00 55.21 C ATOM 395 C TYR A 30 5.413 -6.085 -10.493 1.00 74.02 C ATOM 396 O TYR A 30 6.477 -6.562 -10.098 1.00 22.14 O ATOM 397 CB TYR A 30 4.455 -5.759 -8.205 1.00 42.34 C ATOM 398 CG TYR A 30 4.526 -4.261 -8.013 1.00 52.31 C ATOM 399 CD1 TYR A 30 3.495 -3.436 -8.447 1.00 43.30 C ATOM 400 CD2 TYR A 30 5.623 -3.670 -7.399 1.00 30.14 C ATOM 401 CE1 TYR A 30 3.556 -2.066 -8.274 1.00 74.32 C ATOM 402 CE2 TYR A 30 5.691 -2.302 -7.220 1.00 42.02 C ATOM 403 CZ TYR A 30 4.655 -1.504 -7.660 1.00 23.42 C ATOM 404 OH TYR A 30 4.720 -0.141 -7.485 1.00 41.13 O ATOM 0 H TYR A 30 3.732 -8.055 -8.808 1.00 13.22 H new ATOM 0 HA TYR A 30 3.403 -5.502 -10.061 1.00 55.21 H new ATOM 0 HB2 TYR A 30 3.688 -6.165 -7.546 1.00 42.34 H new ATOM 0 HB3 TYR A 30 5.404 -6.201 -7.900 1.00 42.34 H new ATOM 0 HD1 TYR A 30 2.632 -3.873 -8.927 1.00 43.30 H new ATOM 0 HD2 TYR A 30 6.437 -4.291 -7.056 1.00 30.14 H new ATOM 0 HE1 TYR A 30 2.747 -1.439 -8.618 1.00 74.32 H new ATOM 0 HE2 TYR A 30 6.550 -1.859 -6.738 1.00 42.02 H new ATOM 0 HH TYR A 30 5.559 0.091 -7.035 1.00 41.13 H new ATOM 414 N LEU A 31 5.288 -5.467 -11.662 1.00 72.04 N ATOM 415 CA LEU A 31 6.420 -5.310 -12.569 1.00 55.44 C ATOM 416 C LEU A 31 6.455 -3.902 -13.157 1.00 22.35 C ATOM 417 O LEU A 31 5.426 -3.362 -13.562 1.00 30.21 O ATOM 418 CB LEU A 31 6.344 -6.342 -13.695 1.00 73.52 C ATOM 419 CG LEU A 31 6.557 -7.800 -13.285 1.00 4.25 C ATOM 420 CD1 LEU A 31 5.872 -8.737 -14.267 1.00 22.12 C ATOM 421 CD2 LEU A 31 8.043 -8.115 -13.191 1.00 61.33 C ATOM 0 H LEU A 31 4.415 -5.066 -12.004 1.00 72.04 H new ATOM 0 HA LEU A 31 7.335 -5.470 -11.999 1.00 55.44 H new ATOM 0 HB2 LEU A 31 5.367 -6.259 -14.172 1.00 73.52 H new ATOM 0 HB3 LEU A 31 7.089 -6.085 -14.448 1.00 73.52 H new ATOM 0 HG LEU A 31 6.111 -7.950 -12.302 1.00 4.25 H new ATOM 0 HD11 LEU A 31 6.035 -9.770 -13.959 1.00 22.12 H new ATOM 0 HD12 LEU A 31 4.802 -8.528 -14.284 1.00 22.12 H new ATOM 0 HD13 LEU A 31 6.287 -8.586 -15.264 1.00 22.12 H new ATOM 0 HD21 LEU A 31 8.176 -9.156 -12.898 1.00 61.33 H new ATOM 0 HD22 LEU A 31 8.512 -7.948 -14.160 1.00 61.33 H new ATOM 0 HD23 LEU A 31 8.506 -7.467 -12.447 1.00 61.33 H new ATOM 433 N TRP A 32 7.646 -3.316 -13.201 1.00 13.44 N ATOM 434 CA TRP A 32 7.816 -1.971 -13.741 1.00 34.44 C ATOM 435 C TRP A 32 6.958 -0.967 -12.979 1.00 40.55 C ATOM 436 O TRP A 32 6.437 -0.015 -13.561 1.00 41.51 O ATOM 437 CB TRP A 32 7.454 -1.947 -15.227 1.00 31.14 C ATOM 438 CG TRP A 32 8.517 -2.532 -16.106 1.00 71.24 C ATOM 439 CD1 TRP A 32 9.260 -3.651 -15.860 1.00 62.13 C ATOM 440 CD2 TRP A 32 8.956 -2.027 -17.372 1.00 11.31 C ATOM 441 NE1 TRP A 32 10.135 -3.872 -16.897 1.00 11.32 N ATOM 442 CE2 TRP A 32 9.967 -2.890 -17.837 1.00 4.20 C ATOM 443 CE3 TRP A 32 8.592 -0.931 -18.158 1.00 53.45 C ATOM 444 CZ2 TRP A 32 10.617 -2.688 -19.052 1.00 4.14 C ATOM 445 CZ3 TRP A 32 9.238 -0.731 -19.364 1.00 30.54 C ATOM 446 CH2 TRP A 32 10.241 -1.607 -19.801 1.00 51.22 C ATOM 0 H TRP A 32 8.508 -3.750 -12.870 1.00 13.44 H new ATOM 0 HA TRP A 32 8.862 -1.688 -13.625 1.00 34.44 H new ATOM 0 HB2 TRP A 32 6.525 -2.498 -15.376 1.00 31.14 H new ATOM 0 HB3 TRP A 32 7.267 -0.917 -15.532 1.00 31.14 H new ATOM 0 HD1 TRP A 32 9.173 -4.271 -14.980 1.00 62.13 H new ATOM 0 HE1 TRP A 32 10.801 -4.642 -16.957 1.00 11.32 H new ATOM 0 HE3 TRP A 32 7.819 -0.252 -17.829 1.00 53.45 H new ATOM 0 HZ2 TRP A 32 11.391 -3.361 -19.391 1.00 4.14 H new ATOM 0 HZ3 TRP A 32 8.965 0.114 -19.979 1.00 30.54 H new ATOM 0 HH2 TRP A 32 10.727 -1.425 -20.748 1.00 51.22 H new ATOM 457 N TYR A 33 6.815 -1.184 -11.677 1.00 5.01 N ATOM 458 CA TYR A 33 6.019 -0.298 -10.837 1.00 13.23 C ATOM 459 C TYR A 33 4.555 -0.311 -11.266 1.00 34.34 C ATOM 460 O TYR A 33 3.852 0.693 -11.151 1.00 11.23 O ATOM 461 CB TYR A 33 6.567 1.129 -10.900 1.00 21.30 C ATOM 462 CG TYR A 33 8.064 1.212 -10.700 1.00 35.40 C ATOM 463 CD1 TYR A 33 8.660 0.705 -9.552 1.00 41.20 C ATOM 464 CD2 TYR A 33 8.881 1.796 -11.660 1.00 31.31 C ATOM 465 CE1 TYR A 33 10.027 0.780 -9.365 1.00 72.40 C ATOM 466 CE2 TYR A 33 10.249 1.873 -11.482 1.00 52.10 C ATOM 467 CZ TYR A 33 10.817 1.364 -10.333 1.00 12.12 C ATOM 468 OH TYR A 33 12.179 1.439 -10.151 1.00 33.21 O ATOM 0 H TYR A 33 7.240 -1.967 -11.180 1.00 5.01 H new ATOM 0 HA TYR A 33 6.082 -0.659 -9.811 1.00 13.23 H new ATOM 0 HB2 TYR A 33 6.313 1.564 -11.867 1.00 21.30 H new ATOM 0 HB3 TYR A 33 6.073 1.733 -10.139 1.00 21.30 H new ATOM 0 HD1 TYR A 33 8.045 0.245 -8.793 1.00 41.20 H new ATOM 0 HD2 TYR A 33 8.439 2.197 -12.561 1.00 31.31 H new ATOM 0 HE1 TYR A 33 10.474 0.383 -8.466 1.00 72.40 H new ATOM 0 HE2 TYR A 33 10.870 2.329 -12.239 1.00 52.10 H new ATOM 0 HH TYR A 33 12.589 1.878 -10.925 1.00 33.21 H new ATOM 478 N LYS A 34 4.101 -1.458 -11.760 1.00 55.34 N ATOM 479 CA LYS A 34 2.720 -1.606 -12.206 1.00 20.13 C ATOM 480 C LYS A 34 2.313 -3.076 -12.235 1.00 13.33 C ATOM 481 O LYS A 34 3.141 -3.954 -12.475 1.00 30.25 O ATOM 482 CB LYS A 34 2.541 -0.989 -13.595 1.00 3.24 C ATOM 483 CG LYS A 34 1.183 -0.342 -13.802 1.00 40.34 C ATOM 484 CD LYS A 34 0.905 -0.089 -15.275 1.00 1.03 C ATOM 485 CE LYS A 34 1.623 1.157 -15.772 1.00 20.54 C ATOM 486 NZ LYS A 34 1.541 1.291 -17.252 1.00 74.55 N ATOM 0 H LYS A 34 4.669 -2.299 -11.862 1.00 55.34 H new ATOM 0 HA LYS A 34 2.078 -1.082 -11.498 1.00 20.13 H new ATOM 0 HB2 LYS A 34 3.318 -0.242 -13.754 1.00 3.24 H new ATOM 0 HB3 LYS A 34 2.684 -1.763 -14.349 1.00 3.24 H new ATOM 0 HG2 LYS A 34 0.406 -0.985 -13.389 1.00 40.34 H new ATOM 0 HG3 LYS A 34 1.141 0.600 -13.256 1.00 40.34 H new ATOM 0 HD2 LYS A 34 1.224 -0.952 -15.860 1.00 1.03 H new ATOM 0 HD3 LYS A 34 -0.168 0.022 -15.430 1.00 1.03 H new ATOM 0 HE2 LYS A 34 1.187 2.039 -15.303 1.00 20.54 H new ATOM 0 HE3 LYS A 34 2.669 1.119 -15.468 1.00 20.54 H new ATOM 0 HZ1 LYS A 34 2.042 2.152 -17.551 1.00 74.55 H new ATOM 0 HZ2 LYS A 34 1.980 0.462 -17.701 1.00 74.55 H new ATOM 0 HZ3 LYS A 34 0.544 1.353 -17.540 1.00 74.55 H new ATOM 500 N TRP A 35 1.033 -3.335 -11.991 1.00 3.14 N ATOM 501 CA TRP A 35 0.516 -4.699 -11.991 1.00 5.25 C ATOM 502 C TRP A 35 0.303 -5.200 -13.415 1.00 20.25 C ATOM 503 O TRP A 35 -0.631 -4.779 -14.097 1.00 41.11 O ATOM 504 CB TRP A 35 -0.797 -4.768 -11.210 1.00 30.41 C ATOM 505 CG TRP A 35 -0.615 -4.639 -9.728 1.00 22.01 C ATOM 506 CD1 TRP A 35 -0.783 -3.511 -8.977 1.00 2.22 C ATOM 507 CD2 TRP A 35 -0.228 -5.675 -8.818 1.00 43.14 C ATOM 508 NE1 TRP A 35 -0.523 -3.783 -7.655 1.00 54.12 N ATOM 509 CE2 TRP A 35 -0.182 -5.104 -7.532 1.00 4.44 C ATOM 510 CE3 TRP A 35 0.082 -7.029 -8.965 1.00 64.54 C ATOM 511 CZ2 TRP A 35 0.163 -5.841 -6.402 1.00 62.11 C ATOM 512 CZ3 TRP A 35 0.425 -7.760 -7.843 1.00 53.14 C ATOM 513 CH2 TRP A 35 0.462 -7.165 -6.575 1.00 62.22 C ATOM 0 H TRP A 35 0.335 -2.619 -11.791 1.00 3.14 H new ATOM 0 HA TRP A 35 1.252 -5.341 -11.507 1.00 5.25 H new ATOM 0 HB2 TRP A 35 -1.460 -3.976 -11.558 1.00 30.41 H new ATOM 0 HB3 TRP A 35 -1.291 -5.715 -11.427 1.00 30.41 H new ATOM 0 HD1 TRP A 35 -1.077 -2.547 -9.365 1.00 2.22 H new ATOM 0 HE1 TRP A 35 -0.575 -3.110 -6.890 1.00 54.12 H new ATOM 0 HE3 TRP A 35 0.054 -7.497 -9.938 1.00 64.54 H new ATOM 0 HZ2 TRP A 35 0.193 -5.384 -5.424 1.00 62.11 H new ATOM 0 HZ3 TRP A 35 0.669 -8.807 -7.945 1.00 53.14 H new ATOM 0 HH2 TRP A 35 0.732 -7.763 -5.717 1.00 62.22 H new ATOM 524 N ARG A 36 1.174 -6.102 -13.857 1.00 13.33 N ATOM 525 CA ARG A 36 1.080 -6.659 -15.200 1.00 61.25 C ATOM 526 C ARG A 36 0.857 -8.168 -15.149 1.00 4.12 C ATOM 527 O ARG A 36 1.230 -8.843 -14.189 1.00 2.31 O ATOM 528 CB ARG A 36 2.350 -6.347 -15.995 1.00 31.33 C ATOM 529 CG ARG A 36 2.862 -4.931 -15.792 1.00 44.21 C ATOM 530 CD ARG A 36 4.035 -4.626 -16.711 1.00 51.21 C ATOM 531 NE ARG A 36 4.418 -3.217 -16.660 1.00 62.54 N ATOM 532 CZ ARG A 36 5.117 -2.611 -17.614 1.00 32.23 C ATOM 533 NH1 ARG A 36 5.506 -3.286 -18.686 1.00 70.53 N ATOM 534 NH2 ARG A 36 5.427 -1.326 -17.495 1.00 60.55 N ATOM 0 H ARG A 36 1.952 -6.462 -13.304 1.00 13.33 H new ATOM 0 HA ARG A 36 0.226 -6.199 -15.697 1.00 61.25 H new ATOM 0 HB2 ARG A 36 3.131 -7.051 -15.708 1.00 31.33 H new ATOM 0 HB3 ARG A 36 2.153 -6.505 -17.055 1.00 31.33 H new ATOM 0 HG2 ARG A 36 2.057 -4.221 -15.980 1.00 44.21 H new ATOM 0 HG3 ARG A 36 3.167 -4.799 -14.754 1.00 44.21 H new ATOM 0 HD2 ARG A 36 4.887 -5.244 -16.428 1.00 51.21 H new ATOM 0 HD3 ARG A 36 3.773 -4.894 -17.735 1.00 51.21 H new ATOM 0 HE ARG A 36 4.133 -2.669 -15.848 1.00 62.54 H new ATOM 0 HH11 ARG A 36 5.269 -4.274 -18.781 1.00 70.53 H new ATOM 0 HH12 ARG A 36 6.042 -2.818 -19.417 1.00 70.53 H new ATOM 0 HH21 ARG A 36 5.129 -0.804 -16.671 1.00 60.55 H new ATOM 0 HH22 ARG A 36 5.964 -0.861 -18.227 1.00 60.55 H new ATOM 548 N PRO A 37 0.234 -8.711 -16.205 1.00 45.13 N ATOM 549 CA PRO A 37 -0.052 -10.145 -16.304 1.00 71.12 C ATOM 550 C PRO A 37 1.211 -10.977 -16.498 1.00 2.32 C ATOM 551 O PRO A 37 2.307 -10.434 -16.645 1.00 64.41 O ATOM 552 CB PRO A 37 -0.951 -10.243 -17.539 1.00 51.23 C ATOM 553 CG PRO A 37 -0.596 -9.052 -18.362 1.00 21.45 C ATOM 554 CD PRO A 37 -0.238 -7.967 -17.385 1.00 5.40 C ATOM 0 HA PRO A 37 -0.510 -10.532 -15.394 1.00 71.12 H new ATOM 0 HB2 PRO A 37 -0.773 -11.169 -18.086 1.00 51.23 H new ATOM 0 HB3 PRO A 37 -2.005 -10.233 -17.263 1.00 51.23 H new ATOM 0 HG2 PRO A 37 0.240 -9.271 -19.026 1.00 21.45 H new ATOM 0 HG3 PRO A 37 -1.432 -8.750 -18.992 1.00 21.45 H new ATOM 0 HD2 PRO A 37 0.536 -7.309 -17.781 1.00 5.40 H new ATOM 0 HD3 PRO A 37 -1.098 -7.341 -17.147 1.00 5.40 H new ATOM 562 N LEU A 38 1.052 -12.296 -16.497 1.00 54.51 N ATOM 563 CA LEU A 38 2.180 -13.203 -16.673 1.00 41.14 C ATOM 564 C LEU A 38 1.843 -14.302 -17.676 1.00 25.44 C ATOM 565 O LEU A 38 0.701 -14.755 -17.755 1.00 42.24 O ATOM 566 CB LEU A 38 2.576 -13.823 -15.332 1.00 75.22 C ATOM 567 CG LEU A 38 3.185 -12.869 -14.305 1.00 12.42 C ATOM 568 CD1 LEU A 38 3.566 -13.620 -13.039 1.00 0.45 C ATOM 569 CD2 LEU A 38 4.396 -12.157 -14.890 1.00 60.33 C ATOM 0 H LEU A 38 0.152 -12.761 -16.376 1.00 54.51 H new ATOM 0 HA LEU A 38 3.020 -12.628 -17.061 1.00 41.14 H new ATOM 0 HB2 LEU A 38 1.691 -14.282 -14.891 1.00 75.22 H new ATOM 0 HB3 LEU A 38 3.290 -14.624 -15.522 1.00 75.22 H new ATOM 0 HG LEU A 38 2.438 -12.119 -14.047 1.00 12.42 H new ATOM 0 HD11 LEU A 38 3.998 -12.924 -12.319 1.00 0.45 H new ATOM 0 HD12 LEU A 38 2.677 -14.082 -12.609 1.00 0.45 H new ATOM 0 HD13 LEU A 38 4.296 -14.393 -13.280 1.00 0.45 H new ATOM 0 HD21 LEU A 38 4.816 -11.482 -14.145 1.00 60.33 H new ATOM 0 HD22 LEU A 38 5.147 -12.893 -15.178 1.00 60.33 H new ATOM 0 HD23 LEU A 38 4.093 -11.585 -15.767 1.00 60.33 H new ATOM 581 N ASP A 39 2.845 -14.729 -18.436 1.00 63.05 N ATOM 582 CA ASP A 39 2.657 -15.778 -19.431 1.00 74.35 C ATOM 583 C ASP A 39 3.919 -16.621 -19.578 1.00 64.53 C ATOM 584 O ASP A 39 5.023 -16.090 -19.699 1.00 5.54 O ATOM 585 CB ASP A 39 2.276 -15.168 -20.781 1.00 60.24 C ATOM 586 CG ASP A 39 2.101 -16.217 -21.862 1.00 40.10 C ATOM 587 OD1 ASP A 39 1.514 -17.280 -21.569 1.00 11.44 O ATOM 588 OD2 ASP A 39 2.550 -15.975 -23.002 1.00 3.35 O ATOM 0 H ASP A 39 3.796 -14.365 -18.382 1.00 63.05 H new ATOM 0 HA ASP A 39 1.848 -16.425 -19.092 1.00 74.35 H new ATOM 0 HB2 ASP A 39 1.350 -14.604 -20.673 1.00 60.24 H new ATOM 0 HB3 ASP A 39 3.046 -14.460 -21.087 1.00 60.24 H new ATOM 593 N CYS A 40 3.750 -17.939 -19.567 1.00 35.34 N ATOM 594 CA CYS A 40 4.875 -18.857 -19.697 1.00 33.14 C ATOM 595 C CYS A 40 5.438 -18.830 -21.115 1.00 12.23 C ATOM 596 O CYS A 40 4.914 -19.486 -22.014 1.00 74.54 O ATOM 597 CB CYS A 40 4.444 -20.280 -19.334 1.00 51.25 C ATOM 598 SG CYS A 40 4.757 -20.732 -17.598 1.00 25.30 S ATOM 0 H CYS A 40 2.843 -18.396 -19.469 1.00 35.34 H new ATOM 0 HA CYS A 40 5.656 -18.535 -19.009 1.00 33.14 H new ATOM 0 HB2 CYS A 40 3.379 -20.389 -19.540 1.00 51.25 H new ATOM 0 HB3 CYS A 40 4.968 -20.983 -19.981 1.00 51.25 H new ATOM 603 N ARG A 41 6.508 -18.066 -21.306 1.00 4.14 N ATOM 604 CA ARG A 41 7.142 -17.952 -22.614 1.00 24.15 C ATOM 605 C ARG A 41 8.360 -18.866 -22.709 1.00 24.23 C ATOM 606 O ARG A 41 9.006 -19.165 -21.704 1.00 32.24 O ATOM 607 CB ARG A 41 7.557 -16.504 -22.879 1.00 14.52 C ATOM 608 CG ARG A 41 6.485 -15.681 -23.576 1.00 33.45 C ATOM 609 CD ARG A 41 6.613 -15.766 -25.088 1.00 45.34 C ATOM 610 NE ARG A 41 7.482 -14.720 -25.623 1.00 31.21 N ATOM 611 CZ ARG A 41 7.123 -13.445 -25.718 1.00 44.33 C ATOM 612 NH1 ARG A 41 5.920 -13.059 -25.317 1.00 0.01 N ATOM 613 NH2 ARG A 41 7.970 -12.552 -26.216 1.00 14.22 N ATOM 0 H ARG A 41 6.954 -17.517 -20.572 1.00 4.14 H new ATOM 0 HA ARG A 41 6.418 -18.259 -23.369 1.00 24.15 H new ATOM 0 HB2 ARG A 41 7.810 -16.028 -21.931 1.00 14.52 H new ATOM 0 HB3 ARG A 41 8.460 -16.500 -23.489 1.00 14.52 H new ATOM 0 HG2 ARG A 41 5.499 -16.034 -23.273 1.00 33.45 H new ATOM 0 HG3 ARG A 41 6.562 -14.640 -23.261 1.00 33.45 H new ATOM 0 HD2 ARG A 41 7.009 -16.743 -25.364 1.00 45.34 H new ATOM 0 HD3 ARG A 41 5.625 -15.683 -25.541 1.00 45.34 H new ATOM 0 HE ARG A 41 8.415 -14.983 -25.941 1.00 31.21 H new ATOM 0 HH11 ARG A 41 5.267 -13.742 -24.934 1.00 0.01 H new ATOM 0 HH12 ARG A 41 5.648 -12.079 -25.391 1.00 0.01 H new ATOM 0 HH21 ARG A 41 8.897 -12.845 -26.526 1.00 14.22 H new ATOM 0 HH22 ARG A 41 7.694 -11.573 -26.289 1.00 14.22 H new ATOM 627 N CYS A 42 8.669 -19.308 -23.924 1.00 12.45 N ATOM 628 CA CYS A 42 9.808 -20.188 -24.151 1.00 60.43 C ATOM 629 C CYS A 42 10.912 -19.463 -24.915 1.00 25.05 C ATOM 630 O CYS A 42 10.792 -19.213 -26.115 1.00 11.45 O ATOM 631 CB CYS A 42 9.370 -21.433 -24.926 1.00 42.01 C ATOM 632 SG CYS A 42 7.878 -22.237 -24.260 1.00 15.14 S ATOM 0 H CYS A 42 8.146 -19.070 -24.767 1.00 12.45 H new ATOM 0 HA CYS A 42 10.201 -20.491 -23.180 1.00 60.43 H new ATOM 0 HB2 CYS A 42 9.188 -21.156 -25.964 1.00 42.01 H new ATOM 0 HB3 CYS A 42 10.188 -22.153 -24.927 1.00 42.01 H new ATOM 758 N LYS A 51 14.048 -23.385 -21.850 1.00 22.22 N ATOM 759 CA LYS A 51 13.049 -23.634 -20.818 1.00 12.54 C ATOM 760 C LYS A 51 11.938 -22.590 -20.874 1.00 12.04 C ATOM 761 O LYS A 51 12.187 -21.418 -21.157 1.00 53.22 O ATOM 762 CB LYS A 51 13.702 -23.625 -19.434 1.00 1.43 C ATOM 763 CG LYS A 51 12.719 -23.839 -18.296 1.00 21.13 C ATOM 764 CD LYS A 51 13.413 -24.369 -17.052 1.00 11.20 C ATOM 765 CE LYS A 51 13.913 -23.237 -16.168 1.00 44.30 C ATOM 766 NZ LYS A 51 12.880 -22.798 -15.190 1.00 34.21 N ATOM 0 HA LYS A 51 12.612 -24.616 -21.000 1.00 12.54 H new ATOM 0 HB2 LYS A 51 14.464 -24.404 -19.396 1.00 1.43 H new ATOM 0 HB3 LYS A 51 14.212 -22.673 -19.288 1.00 1.43 H new ATOM 0 HG2 LYS A 51 12.221 -22.898 -18.063 1.00 21.13 H new ATOM 0 HG3 LYS A 51 11.946 -24.540 -18.609 1.00 21.13 H new ATOM 0 HD2 LYS A 51 12.722 -24.995 -16.487 1.00 11.20 H new ATOM 0 HD3 LYS A 51 14.251 -25.002 -17.343 1.00 11.20 H new ATOM 0 HE2 LYS A 51 14.805 -23.562 -15.632 1.00 44.30 H new ATOM 0 HE3 LYS A 51 14.205 -22.392 -16.791 1.00 44.30 H new ATOM 0 HZ1 LYS A 51 13.009 -21.788 -14.979 1.00 34.21 H new ATOM 0 HZ2 LYS A 51 11.933 -22.949 -15.594 1.00 34.21 H new ATOM 0 HZ3 LYS A 51 12.975 -23.350 -14.314 1.00 34.21 H new ATOM 780 N CYS A 52 10.712 -23.023 -20.600 1.00 55.33 N ATOM 781 CA CYS A 52 9.562 -22.126 -20.618 1.00 70.23 C ATOM 782 C CYS A 52 9.197 -21.681 -19.205 1.00 43.21 C ATOM 783 O CYS A 52 8.975 -22.507 -18.320 1.00 31.11 O ATOM 784 CB CYS A 52 8.363 -22.814 -21.274 1.00 33.05 C ATOM 785 SG CYS A 52 8.724 -23.547 -22.902 1.00 11.41 S ATOM 0 H CYS A 52 10.489 -23.990 -20.363 1.00 55.33 H new ATOM 0 HA CYS A 52 9.829 -21.244 -21.200 1.00 70.23 H new ATOM 0 HB2 CYS A 52 7.998 -23.596 -20.608 1.00 33.05 H new ATOM 0 HB3 CYS A 52 7.557 -22.088 -21.385 1.00 33.05 H new ATOM 790 N VAL A 53 9.137 -20.369 -19.001 1.00 5.30 N ATOM 791 CA VAL A 53 8.799 -19.812 -17.697 1.00 34.55 C ATOM 792 C VAL A 53 7.945 -18.557 -17.839 1.00 63.22 C ATOM 793 O VAL A 53 7.875 -17.960 -18.914 1.00 12.24 O ATOM 794 CB VAL A 53 10.063 -19.471 -16.886 1.00 62.03 C ATOM 795 CG1 VAL A 53 10.789 -20.741 -16.468 1.00 53.21 C ATOM 796 CG2 VAL A 53 10.981 -18.563 -17.690 1.00 43.31 C ATOM 0 H VAL A 53 9.318 -19.672 -19.723 1.00 5.30 H new ATOM 0 HA VAL A 53 8.231 -20.576 -17.165 1.00 34.55 H new ATOM 0 HB VAL A 53 9.762 -18.940 -15.983 1.00 62.03 H new ATOM 0 HG11 VAL A 53 11.679 -20.480 -15.896 1.00 53.21 H new ATOM 0 HG12 VAL A 53 10.129 -21.352 -15.852 1.00 53.21 H new ATOM 0 HG13 VAL A 53 11.080 -21.303 -17.356 1.00 53.21 H new ATOM 0 HG21 VAL A 53 11.869 -18.332 -17.103 1.00 43.31 H new ATOM 0 HG22 VAL A 53 11.276 -19.067 -18.611 1.00 43.31 H new ATOM 0 HG23 VAL A 53 10.456 -17.639 -17.934 1.00 43.31 H new ATOM 806 N CYS A 54 7.298 -18.161 -16.748 1.00 62.22 N ATOM 807 CA CYS A 54 6.449 -16.977 -16.750 1.00 53.51 C ATOM 808 C CYS A 54 7.254 -15.730 -17.107 1.00 31.33 C ATOM 809 O CYS A 54 8.410 -15.590 -16.706 1.00 54.14 O ATOM 810 CB CYS A 54 5.787 -16.796 -15.382 1.00 41.54 C ATOM 811 SG CYS A 54 4.502 -18.032 -15.008 1.00 44.35 S ATOM 0 H CYS A 54 7.346 -18.644 -15.851 1.00 62.22 H new ATOM 0 HA CYS A 54 5.675 -17.117 -17.505 1.00 53.51 H new ATOM 0 HB2 CYS A 54 6.555 -16.841 -14.610 1.00 41.54 H new ATOM 0 HB3 CYS A 54 5.344 -15.801 -15.333 1.00 41.54 H new ATOM 816 N ARG A 55 6.635 -14.829 -17.862 1.00 12.44 N ATOM 817 CA ARG A 55 7.294 -13.595 -18.273 1.00 54.21 C ATOM 818 C ARG A 55 6.308 -12.430 -18.283 1.00 4.44 C ATOM 819 O ARG A 55 5.094 -12.631 -18.306 1.00 40.42 O ATOM 820 CB ARG A 55 7.916 -13.762 -19.661 1.00 14.03 C ATOM 821 CG ARG A 55 9.002 -14.824 -19.717 1.00 50.52 C ATOM 822 CD ARG A 55 10.254 -14.380 -18.977 1.00 13.43 C ATOM 823 NE ARG A 55 11.190 -13.681 -19.854 1.00 32.44 N ATOM 824 CZ ARG A 55 12.455 -13.437 -19.532 1.00 63.12 C ATOM 825 NH1 ARG A 55 12.933 -13.833 -18.361 1.00 25.04 N ATOM 826 NH2 ARG A 55 13.246 -12.796 -20.384 1.00 34.02 N ATOM 0 H ARG A 55 5.678 -14.930 -18.202 1.00 12.44 H new ATOM 0 HA ARG A 55 8.082 -13.376 -17.553 1.00 54.21 H new ATOM 0 HB2 ARG A 55 7.132 -14.018 -20.373 1.00 14.03 H new ATOM 0 HB3 ARG A 55 8.336 -12.808 -19.979 1.00 14.03 H new ATOM 0 HG2 ARG A 55 8.629 -15.751 -19.280 1.00 50.52 H new ATOM 0 HG3 ARG A 55 9.249 -15.039 -20.757 1.00 50.52 H new ATOM 0 HD2 ARG A 55 9.974 -13.726 -18.151 1.00 13.43 H new ATOM 0 HD3 ARG A 55 10.746 -15.250 -18.542 1.00 13.43 H new ATOM 0 HE ARG A 55 10.854 -13.363 -20.763 1.00 32.44 H new ATOM 0 HH11 ARG A 55 12.329 -14.327 -17.704 1.00 25.04 H new ATOM 0 HH12 ARG A 55 13.905 -13.644 -18.117 1.00 25.04 H new ATOM 0 HH21 ARG A 55 12.882 -12.491 -21.287 1.00 34.02 H new ATOM 0 HH22 ARG A 55 14.218 -12.609 -20.136 1.00 34.02 H new ATOM 840 N ASP A 56 6.840 -11.212 -18.264 1.00 31.35 N ATOM 841 CA ASP A 56 6.008 -10.015 -18.270 1.00 50.54 C ATOM 842 C ASP A 56 5.638 -9.618 -19.696 1.00 43.13 C ATOM 843 O ASP A 56 6.508 -9.459 -20.553 1.00 1.41 O ATOM 844 CB ASP A 56 6.734 -8.860 -17.578 1.00 54.34 C ATOM 845 CG ASP A 56 7.899 -8.337 -18.394 1.00 44.53 C ATOM 846 OD1 ASP A 56 8.987 -8.946 -18.332 1.00 64.01 O ATOM 847 OD2 ASP A 56 7.724 -7.317 -19.094 1.00 61.14 O ATOM 0 H ASP A 56 7.843 -11.028 -18.244 1.00 31.35 H new ATOM 0 HA ASP A 56 5.091 -10.237 -17.724 1.00 50.54 H new ATOM 0 HB2 ASP A 56 6.029 -8.049 -17.395 1.00 54.34 H new ATOM 0 HB3 ASP A 56 7.096 -9.193 -16.605 1.00 54.34 H new ATOM 852 N VAL A 57 4.342 -9.461 -19.944 1.00 52.23 N ATOM 853 CA VAL A 57 3.857 -9.083 -21.266 1.00 54.12 C ATOM 854 C VAL A 57 3.018 -7.812 -21.201 1.00 13.40 C ATOM 855 O VAL A 57 3.005 -7.015 -22.139 1.00 42.11 O ATOM 856 CB VAL A 57 3.016 -10.208 -21.898 1.00 53.13 C ATOM 857 CG1 VAL A 57 3.831 -11.488 -22.007 1.00 12.43 C ATOM 858 CG2 VAL A 57 1.747 -10.441 -21.092 1.00 73.03 C ATOM 0 H VAL A 57 3.609 -9.590 -19.247 1.00 52.23 H new ATOM 0 HA VAL A 57 4.735 -8.904 -21.886 1.00 54.12 H new ATOM 0 HB VAL A 57 2.729 -9.902 -22.904 1.00 53.13 H new ATOM 0 HG11 VAL A 57 3.220 -12.271 -22.456 1.00 12.43 H new ATOM 0 HG12 VAL A 57 4.707 -11.309 -22.630 1.00 12.43 H new ATOM 0 HG13 VAL A 57 4.150 -11.802 -21.013 1.00 12.43 H new ATOM 0 HG21 VAL A 57 1.165 -11.239 -21.553 1.00 73.03 H new ATOM 0 HG22 VAL A 57 2.010 -10.725 -20.073 1.00 73.03 H new ATOM 0 HG23 VAL A 57 1.156 -9.526 -21.072 1.00 73.03 H new