USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 ASP N :NH3+ -162:sc= 0 (180deg=-0.372) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -114:sc= -1.03 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0989 USER MOD Single : A 13 ASN : amide:sc= -0.126 K(o=-0.13,f=-2.3!) USER MOD Single : A 20 TYR OH : rot 82:sc= 1.18 USER MOD Single : A 27 LYS NZ :NH3+ 151:sc= -0.482 (180deg=-1.81!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.992 -6.859 10.676 1.00 1.64 N ATOM 2 CA ASP A 1 4.061 -8.040 9.777 1.00 1.45 C ATOM 3 C ASP A 1 2.980 -7.979 8.702 1.00 1.10 C ATOM 4 O ASP A 1 3.242 -8.245 7.529 1.00 1.29 O ATOM 5 CB ASP A 1 3.895 -9.305 10.621 1.00 1.52 C ATOM 6 CG ASP A 1 4.833 -9.334 11.811 1.00 1.87 C ATOM 7 OD1 ASP A 1 6.004 -8.928 11.653 1.00 2.37 O ATOM 8 OD2 ASP A 1 4.398 -9.762 12.900 1.00 2.49 O ATOM 0 H1 ASP A 1 4.891 -6.761 11.189 1.00 1.64 H new ATOM 0 H2 ASP A 1 3.820 -6.003 10.112 1.00 1.64 H new ATOM 0 H3 ASP A 1 3.217 -6.986 11.357 1.00 1.64 H new ATOM 0 HA ASP A 1 5.027 -8.049 9.271 1.00 1.45 H new ATOM 0 HB2 ASP A 1 2.865 -9.371 10.972 1.00 1.52 H new ATOM 0 HB3 ASP A 1 4.076 -10.181 9.998 1.00 1.52 H new ATOM 15 N ASP A 2 1.766 -7.627 9.110 1.00 0.88 N ATOM 16 CA ASP A 2 0.646 -7.530 8.186 1.00 0.88 C ATOM 17 C ASP A 2 0.866 -6.401 7.183 1.00 0.83 C ATOM 18 O ASP A 2 0.762 -6.608 5.974 1.00 1.38 O ATOM 19 CB ASP A 2 -0.654 -7.304 8.961 1.00 1.19 C ATOM 20 CG ASP A 2 -1.850 -7.094 8.052 1.00 1.65 C ATOM 21 OD1 ASP A 2 -1.981 -7.841 7.060 1.00 2.00 O ATOM 22 OD2 ASP A 2 -2.656 -6.181 8.333 1.00 2.22 O ATOM 0 H ASP A 2 1.534 -7.404 10.078 1.00 0.88 H new ATOM 0 HA ASP A 2 0.573 -8.467 7.633 1.00 0.88 H new ATOM 0 HB2 ASP A 2 -0.840 -8.162 9.607 1.00 1.19 H new ATOM 0 HB3 ASP A 2 -0.539 -6.435 9.609 1.00 1.19 H new ATOM 27 N CYS A 3 1.171 -5.209 7.703 1.00 0.63 N ATOM 28 CA CYS A 3 1.414 -4.017 6.882 1.00 0.58 C ATOM 29 C CYS A 3 0.388 -3.850 5.764 1.00 0.52 C ATOM 30 O CYS A 3 -0.398 -4.751 5.476 1.00 0.53 O ATOM 31 CB CYS A 3 2.822 -4.016 6.297 1.00 0.52 C ATOM 32 SG CYS A 3 3.384 -5.610 5.613 1.00 0.44 S ATOM 0 H CYS A 3 1.257 -5.042 8.706 1.00 0.63 H new ATOM 0 HA CYS A 3 1.310 -3.167 7.556 1.00 0.58 H new ATOM 0 HB2 CYS A 3 2.869 -3.264 5.509 1.00 0.52 H new ATOM 0 HB3 CYS A 3 3.520 -3.707 7.075 1.00 0.52 H new ATOM 37 N GLY A 4 0.386 -2.663 5.162 1.00 0.51 N ATOM 38 CA GLY A 4 -0.539 -2.350 4.111 1.00 0.51 C ATOM 39 C GLY A 4 -0.748 -3.480 3.121 1.00 0.43 C ATOM 40 O GLY A 4 -0.006 -4.462 3.113 1.00 0.42 O ATOM 0 H GLY A 4 1.027 -1.905 5.397 1.00 0.51 H new ATOM 0 HA2 GLY A 4 -1.499 -2.084 4.553 1.00 0.51 H new ATOM 0 HA3 GLY A 4 -0.181 -1.471 3.575 1.00 0.51 H new ATOM 44 N LYS A 5 -1.757 -3.326 2.277 1.00 0.45 N ATOM 45 CA LYS A 5 -2.072 -4.323 1.263 1.00 0.41 C ATOM 46 C LYS A 5 -2.467 -3.659 -0.048 1.00 0.39 C ATOM 47 O LYS A 5 -2.651 -2.446 -0.111 1.00 0.52 O ATOM 48 CB LYS A 5 -3.198 -5.242 1.732 1.00 0.42 C ATOM 49 CG LYS A 5 -3.105 -5.634 3.186 1.00 0.51 C ATOM 50 CD LYS A 5 -4.450 -6.086 3.731 1.00 1.05 C ATOM 51 CE LYS A 5 -4.813 -7.476 3.236 1.00 1.63 C ATOM 52 NZ LYS A 5 -5.855 -8.114 4.088 1.00 2.32 N ATOM 0 H LYS A 5 -2.376 -2.515 2.274 1.00 0.45 H new ATOM 0 HA LYS A 5 -1.175 -4.920 1.100 1.00 0.41 H new ATOM 0 HB2 LYS A 5 -4.153 -4.746 1.561 1.00 0.42 H new ATOM 0 HB3 LYS A 5 -3.194 -6.145 1.122 1.00 0.42 H new ATOM 0 HG2 LYS A 5 -2.377 -6.437 3.301 1.00 0.51 H new ATOM 0 HG3 LYS A 5 -2.741 -4.788 3.769 1.00 0.51 H new ATOM 0 HD2 LYS A 5 -4.422 -6.083 4.821 1.00 1.05 H new ATOM 0 HD3 LYS A 5 -5.222 -5.378 3.430 1.00 1.05 H new ATOM 0 HE2 LYS A 5 -5.172 -7.413 2.209 1.00 1.63 H new ATOM 0 HE3 LYS A 5 -3.921 -8.102 3.224 1.00 1.63 H new ATOM 0 HZ1 LYS A 5 -6.075 -9.060 3.717 1.00 2.32 H new ATOM 0 HZ2 LYS A 5 -5.503 -8.197 5.063 1.00 2.32 H new ATOM 0 HZ3 LYS A 5 -6.716 -7.530 4.079 1.00 2.32 H new ATOM 66 N LEU A 6 -2.598 -4.464 -1.093 1.00 0.36 N ATOM 67 CA LEU A 6 -2.969 -3.957 -2.412 1.00 0.38 C ATOM 68 C LEU A 6 -4.170 -3.015 -2.333 1.00 0.31 C ATOM 69 O LEU A 6 -5.314 -3.461 -2.254 1.00 0.35 O ATOM 70 CB LEU A 6 -3.282 -5.121 -3.356 1.00 0.42 C ATOM 71 CG LEU A 6 -2.129 -5.540 -4.270 1.00 0.58 C ATOM 72 CD1 LEU A 6 -2.522 -6.749 -5.104 1.00 1.30 C ATOM 73 CD2 LEU A 6 -1.714 -4.384 -5.166 1.00 1.57 C ATOM 0 H LEU A 6 -2.453 -5.473 -1.056 1.00 0.36 H new ATOM 0 HA LEU A 6 -2.122 -3.392 -2.801 1.00 0.38 H new ATOM 0 HB2 LEU A 6 -3.584 -5.982 -2.759 1.00 0.42 H new ATOM 0 HB3 LEU A 6 -4.136 -4.847 -3.976 1.00 0.42 H new ATOM 0 HG LEU A 6 -1.278 -5.815 -3.648 1.00 0.58 H new ATOM 0 HD11 LEU A 6 -1.690 -7.033 -5.748 1.00 1.30 H new ATOM 0 HD12 LEU A 6 -2.771 -7.581 -4.445 1.00 1.30 H new ATOM 0 HD13 LEU A 6 -3.388 -6.501 -5.718 1.00 1.30 H new ATOM 0 HD21 LEU A 6 -0.893 -4.699 -5.810 1.00 1.57 H new ATOM 0 HD22 LEU A 6 -2.560 -4.078 -5.781 1.00 1.57 H new ATOM 0 HD23 LEU A 6 -1.391 -3.544 -4.551 1.00 1.57 H new ATOM 85 N PHE A 7 -3.901 -1.708 -2.362 1.00 0.25 N ATOM 86 CA PHE A 7 -4.970 -0.698 -2.301 1.00 0.23 C ATOM 87 C PHE A 7 -5.532 -0.545 -0.888 1.00 0.23 C ATOM 88 O PHE A 7 -6.459 0.233 -0.667 1.00 0.26 O ATOM 89 CB PHE A 7 -6.103 -1.057 -3.268 1.00 0.29 C ATOM 90 CG PHE A 7 -5.623 -1.563 -4.599 1.00 0.41 C ATOM 91 CD1 PHE A 7 -4.688 -0.848 -5.330 1.00 0.40 C ATOM 92 CD2 PHE A 7 -6.108 -2.753 -5.118 1.00 0.87 C ATOM 93 CE1 PHE A 7 -4.245 -1.311 -6.554 1.00 0.49 C ATOM 94 CE2 PHE A 7 -5.668 -3.220 -6.342 1.00 1.08 C ATOM 95 CZ PHE A 7 -4.736 -2.498 -7.061 1.00 0.80 C ATOM 0 H PHE A 7 -2.959 -1.322 -2.427 1.00 0.25 H new ATOM 0 HA PHE A 7 -4.528 0.254 -2.594 1.00 0.23 H new ATOM 0 HB2 PHE A 7 -6.735 -1.816 -2.807 1.00 0.29 H new ATOM 0 HB3 PHE A 7 -6.726 -0.177 -3.427 1.00 0.29 H new ATOM 0 HD1 PHE A 7 -4.301 0.081 -4.939 1.00 0.40 H new ATOM 0 HD2 PHE A 7 -6.837 -3.321 -4.560 1.00 0.87 H new ATOM 0 HE1 PHE A 7 -3.515 -0.745 -7.114 1.00 0.49 H new ATOM 0 HE2 PHE A 7 -6.053 -4.149 -6.736 1.00 1.08 H new ATOM 0 HZ PHE A 7 -4.392 -2.861 -8.018 1.00 0.80 H new ATOM 105 N SER A 8 -4.976 -1.285 0.064 1.00 0.26 N ATOM 106 CA SER A 8 -5.438 -1.216 1.445 1.00 0.30 C ATOM 107 C SER A 8 -5.058 0.110 2.090 1.00 0.29 C ATOM 108 O SER A 8 -4.213 0.160 2.984 1.00 0.32 O ATOM 109 CB SER A 8 -4.870 -2.384 2.249 1.00 0.39 C ATOM 110 OG SER A 8 -5.848 -3.390 2.450 1.00 0.47 O ATOM 0 H SER A 8 -4.208 -1.937 -0.094 1.00 0.26 H new ATOM 0 HA SER A 8 -6.526 -1.284 1.442 1.00 0.30 H new ATOM 0 HB2 SER A 8 -4.012 -2.806 1.726 1.00 0.39 H new ATOM 0 HB3 SER A 8 -4.510 -2.025 3.213 1.00 0.39 H new ATOM 0 HG SER A 8 -6.062 -3.452 3.404 1.00 0.47 H new ATOM 116 N GLY A 9 -5.707 1.174 1.630 1.00 0.30 N ATOM 117 CA GLY A 9 -5.464 2.514 2.156 1.00 0.37 C ATOM 118 C GLY A 9 -4.042 2.735 2.642 1.00 0.36 C ATOM 119 O GLY A 9 -3.092 2.176 2.093 1.00 0.36 O ATOM 0 H GLY A 9 -6.409 1.135 0.891 1.00 0.30 H new ATOM 0 HA2 GLY A 9 -5.690 3.245 1.380 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -6.153 2.701 2.980 1.00 0.37 H new ATOM 123 N CYS A 10 -3.907 3.554 3.678 1.00 0.42 N ATOM 124 CA CYS A 10 -2.608 3.860 4.257 1.00 0.48 C ATOM 125 C CYS A 10 -2.725 4.063 5.767 1.00 0.44 C ATOM 126 O CYS A 10 -2.920 5.183 6.240 1.00 0.48 O ATOM 127 CB CYS A 10 -2.012 5.108 3.602 1.00 0.63 C ATOM 128 SG CYS A 10 -0.957 4.761 2.156 1.00 0.85 S ATOM 0 H CYS A 10 -4.690 4.021 4.136 1.00 0.42 H new ATOM 0 HA CYS A 10 -1.944 3.016 4.071 1.00 0.48 H new ATOM 0 HB2 CYS A 10 -2.824 5.767 3.295 1.00 0.63 H new ATOM 0 HB3 CYS A 10 -1.425 5.649 4.344 1.00 0.63 H new ATOM 133 N ASP A 11 -2.613 2.969 6.517 1.00 0.46 N ATOM 134 CA ASP A 11 -2.714 3.020 7.974 1.00 0.48 C ATOM 135 C ASP A 11 -1.503 3.712 8.594 1.00 0.43 C ATOM 136 O ASP A 11 -0.617 4.188 7.886 1.00 0.49 O ATOM 137 CB ASP A 11 -2.852 1.607 8.543 1.00 0.60 C ATOM 138 CG ASP A 11 -4.282 1.104 8.501 1.00 1.06 C ATOM 139 OD1 ASP A 11 -5.204 1.914 8.733 1.00 1.42 O ATOM 140 OD2 ASP A 11 -4.480 -0.101 8.237 1.00 1.44 O ATOM 0 H ASP A 11 -2.452 2.035 6.139 1.00 0.46 H new ATOM 0 HA ASP A 11 -3.601 3.601 8.225 1.00 0.48 H new ATOM 0 HB2 ASP A 11 -2.214 0.927 7.979 1.00 0.60 H new ATOM 0 HB3 ASP A 11 -2.496 1.597 9.573 1.00 0.60 H new ATOM 145 N THR A 12 -1.478 3.767 9.924 1.00 0.47 N ATOM 146 CA THR A 12 -0.383 4.401 10.649 1.00 0.50 C ATOM 147 C THR A 12 0.900 3.581 10.545 1.00 0.52 C ATOM 148 O THR A 12 1.735 3.822 9.674 1.00 0.71 O ATOM 149 CB THR A 12 -0.769 4.606 12.118 1.00 0.72 C ATOM 150 OG1 THR A 12 -1.800 3.712 12.495 1.00 1.09 O ATOM 151 CG2 THR A 12 -1.245 6.010 12.421 1.00 1.34 C ATOM 0 H THR A 12 -2.207 3.378 10.522 1.00 0.47 H new ATOM 0 HA THR A 12 -0.195 5.373 10.193 1.00 0.50 H new ATOM 0 HB THR A 12 0.143 4.419 12.685 1.00 0.72 H new ATOM 0 HG1 THR A 12 -2.031 3.857 13.436 1.00 1.09 H new ATOM 0 HG21 THR A 12 -1.502 6.087 13.477 1.00 1.34 H new ATOM 0 HG22 THR A 12 -0.453 6.721 12.188 1.00 1.34 H new ATOM 0 HG23 THR A 12 -2.124 6.235 11.816 1.00 1.34 H new ATOM 159 N ASN A 13 1.049 2.614 11.440 1.00 0.75 N ATOM 160 CA ASN A 13 2.229 1.755 11.456 1.00 1.03 C ATOM 161 C ASN A 13 2.260 0.856 10.225 1.00 0.81 C ATOM 162 O ASN A 13 3.141 0.978 9.375 1.00 0.91 O ATOM 163 CB ASN A 13 2.249 0.902 12.726 1.00 1.43 C ATOM 164 CG ASN A 13 3.658 0.570 13.177 1.00 1.82 C ATOM 165 OD1 ASN A 13 4.635 1.062 12.614 1.00 2.00 O ATOM 166 ND2 ASN A 13 3.769 -0.271 14.199 1.00 2.15 N ATOM 0 H ASN A 13 0.366 2.403 12.167 1.00 0.75 H new ATOM 0 HA ASN A 13 3.113 2.392 11.443 1.00 1.03 H new ATOM 0 HB2 ASN A 13 1.730 1.432 13.525 1.00 1.43 H new ATOM 0 HB3 ASN A 13 1.700 -0.023 12.548 1.00 1.43 H new ATOM 0 HD21 ASN A 13 4.692 -0.532 14.546 1.00 2.15 H new ATOM 0 HD22 ASN A 13 2.932 -0.655 14.636 1.00 2.15 H new ATOM 173 N ALA A 14 1.283 -0.041 10.133 1.00 0.71 N ATOM 174 CA ALA A 14 1.178 -0.961 9.005 1.00 0.63 C ATOM 175 C ALA A 14 0.763 -0.238 7.720 1.00 0.42 C ATOM 176 O ALA A 14 0.209 -0.855 6.806 1.00 0.58 O ATOM 177 CB ALA A 14 0.185 -2.067 9.331 1.00 0.97 C ATOM 0 H ALA A 14 0.548 -0.151 10.831 1.00 0.71 H new ATOM 0 HA ALA A 14 2.163 -1.395 8.834 1.00 0.63 H new ATOM 0 HB1 ALA A 14 0.111 -2.750 8.485 1.00 0.97 H new ATOM 0 HB2 ALA A 14 0.525 -2.614 10.211 1.00 0.97 H new ATOM 0 HB3 ALA A 14 -0.793 -1.630 9.531 1.00 0.97 H new ATOM 183 N ASP A 15 1.028 1.069 7.661 1.00 0.48 N ATOM 184 CA ASP A 15 0.671 1.891 6.506 1.00 0.83 C ATOM 185 C ASP A 15 0.887 1.156 5.189 1.00 1.00 C ATOM 186 O ASP A 15 -0.030 1.049 4.375 1.00 1.98 O ATOM 187 CB ASP A 15 1.494 3.180 6.510 1.00 1.11 C ATOM 188 CG ASP A 15 0.946 4.217 5.551 1.00 1.46 C ATOM 189 OD1 ASP A 15 0.137 3.844 4.677 1.00 1.89 O ATOM 190 OD2 ASP A 15 1.325 5.400 5.674 1.00 2.14 O ATOM 0 H ASP A 15 1.493 1.584 8.409 1.00 0.48 H new ATOM 0 HA ASP A 15 -0.391 2.123 6.588 1.00 0.83 H new ATOM 0 HB2 ASP A 15 1.511 3.594 7.518 1.00 1.11 H new ATOM 0 HB3 ASP A 15 2.525 2.950 6.242 1.00 1.11 H new ATOM 195 N CYS A 16 2.094 0.653 4.978 1.00 0.53 N ATOM 196 CA CYS A 16 2.397 -0.064 3.750 1.00 0.55 C ATOM 197 C CYS A 16 3.794 -0.659 3.779 1.00 0.45 C ATOM 198 O CYS A 16 4.788 0.047 3.955 1.00 0.47 O ATOM 199 CB CYS A 16 2.249 0.864 2.552 1.00 0.73 C ATOM 200 SG CYS A 16 1.342 0.144 1.147 1.00 1.13 S ATOM 0 H CYS A 16 2.872 0.727 5.634 1.00 0.53 H new ATOM 0 HA CYS A 16 1.687 -0.886 3.661 1.00 0.55 H new ATOM 0 HB2 CYS A 16 1.737 1.771 2.872 1.00 0.73 H new ATOM 0 HB3 CYS A 16 3.242 1.161 2.214 1.00 0.73 H new ATOM 205 N CYS A 17 3.850 -1.965 3.600 1.00 0.49 N ATOM 206 CA CYS A 17 5.117 -2.692 3.596 1.00 0.48 C ATOM 207 C CYS A 17 6.051 -2.172 2.508 1.00 0.42 C ATOM 208 O CYS A 17 5.656 -1.375 1.657 1.00 0.44 O ATOM 209 CB CYS A 17 4.882 -4.190 3.399 1.00 0.61 C ATOM 210 SG CYS A 17 5.228 -5.197 4.876 1.00 1.19 S ATOM 0 H CYS A 17 3.029 -2.553 3.454 1.00 0.49 H new ATOM 0 HA CYS A 17 5.589 -2.529 4.565 1.00 0.48 H new ATOM 0 HB2 CYS A 17 3.846 -4.348 3.099 1.00 0.61 H new ATOM 0 HB3 CYS A 17 5.508 -4.540 2.579 1.00 0.61 H new ATOM 215 N GLU A 18 7.296 -2.631 2.555 1.00 0.49 N ATOM 216 CA GLU A 18 8.314 -2.226 1.593 1.00 0.56 C ATOM 217 C GLU A 18 8.063 -2.814 0.201 1.00 0.54 C ATOM 218 O GLU A 18 8.911 -3.524 -0.340 1.00 0.80 O ATOM 219 CB GLU A 18 9.699 -2.642 2.093 1.00 0.75 C ATOM 220 CG GLU A 18 9.906 -4.148 2.132 1.00 0.83 C ATOM 221 CD GLU A 18 9.956 -4.694 3.546 1.00 1.32 C ATOM 222 OE1 GLU A 18 9.011 -4.430 4.318 1.00 1.98 O ATOM 223 OE2 GLU A 18 10.941 -5.386 3.880 1.00 1.93 O ATOM 0 H GLU A 18 7.627 -3.292 3.258 1.00 0.49 H new ATOM 0 HA GLU A 18 8.264 -1.141 1.503 1.00 0.56 H new ATOM 0 HB2 GLU A 18 10.457 -2.196 1.449 1.00 0.75 H new ATOM 0 HB3 GLU A 18 9.852 -2.237 3.093 1.00 0.75 H new ATOM 0 HG2 GLU A 18 9.098 -4.636 1.586 1.00 0.83 H new ATOM 0 HG3 GLU A 18 10.834 -4.397 1.617 1.00 0.83 H new ATOM 230 N GLY A 19 6.909 -2.508 -0.384 1.00 0.58 N ATOM 231 CA GLY A 19 6.597 -3.011 -1.709 1.00 0.58 C ATOM 232 C GLY A 19 5.708 -2.057 -2.473 1.00 0.51 C ATOM 233 O GLY A 19 6.127 -1.451 -3.459 1.00 0.54 O ATOM 0 H GLY A 19 6.186 -1.922 0.035 1.00 0.58 H new ATOM 0 HA2 GLY A 19 7.521 -3.171 -2.264 1.00 0.58 H new ATOM 0 HA3 GLY A 19 6.104 -3.979 -1.624 1.00 0.58 H new ATOM 237 N TYR A 20 4.478 -1.919 -2.002 1.00 0.49 N ATOM 238 CA TYR A 20 3.511 -1.031 -2.620 1.00 0.43 C ATOM 239 C TYR A 20 3.672 0.393 -2.095 1.00 0.44 C ATOM 240 O TYR A 20 4.225 0.609 -1.016 1.00 0.58 O ATOM 241 CB TYR A 20 2.078 -1.529 -2.388 1.00 0.45 C ATOM 242 CG TYR A 20 1.914 -2.624 -1.349 1.00 0.71 C ATOM 243 CD1 TYR A 20 2.446 -2.505 -0.072 1.00 0.91 C ATOM 244 CD2 TYR A 20 1.212 -3.781 -1.661 1.00 0.98 C ATOM 245 CE1 TYR A 20 2.285 -3.510 0.863 1.00 1.20 C ATOM 246 CE2 TYR A 20 1.045 -4.789 -0.731 1.00 1.28 C ATOM 247 CZ TYR A 20 1.583 -4.649 0.530 1.00 1.35 C ATOM 248 OH TYR A 20 1.420 -5.650 1.459 1.00 1.68 O ATOM 0 H TYR A 20 4.125 -2.417 -1.185 1.00 0.49 H new ATOM 0 HA TYR A 20 3.700 -1.027 -3.694 1.00 0.43 H new ATOM 0 HB2 TYR A 20 1.463 -0.679 -2.092 1.00 0.45 H new ATOM 0 HB3 TYR A 20 1.683 -1.893 -3.336 1.00 0.45 H new ATOM 0 HD1 TYR A 20 2.994 -1.613 0.195 1.00 0.91 H new ATOM 0 HD2 TYR A 20 0.789 -3.895 -2.648 1.00 0.98 H new ATOM 0 HE1 TYR A 20 2.708 -3.404 1.851 1.00 1.20 H new ATOM 0 HE2 TYR A 20 0.496 -5.682 -0.991 1.00 1.28 H new ATOM 0 HH TYR A 20 0.675 -5.426 2.054 1.00 1.68 H new ATOM 258 N VAL A 21 3.192 1.364 -2.868 1.00 0.36 N ATOM 259 CA VAL A 21 3.290 2.769 -2.484 1.00 0.39 C ATOM 260 C VAL A 21 2.226 3.135 -1.455 1.00 0.38 C ATOM 261 O VAL A 21 1.457 2.281 -1.017 1.00 0.42 O ATOM 262 CB VAL A 21 3.146 3.695 -3.707 1.00 0.40 C ATOM 263 CG1 VAL A 21 4.337 3.536 -4.640 1.00 0.79 C ATOM 264 CG2 VAL A 21 1.844 3.412 -4.440 1.00 0.67 C ATOM 0 H VAL A 21 2.731 1.203 -3.764 1.00 0.36 H new ATOM 0 HA VAL A 21 4.278 2.909 -2.045 1.00 0.39 H new ATOM 0 HB VAL A 21 3.123 4.727 -3.358 1.00 0.40 H new ATOM 0 HG11 VAL A 21 4.218 4.198 -5.498 1.00 0.79 H new ATOM 0 HG12 VAL A 21 5.253 3.793 -4.108 1.00 0.79 H new ATOM 0 HG13 VAL A 21 4.395 2.503 -4.984 1.00 0.79 H new ATOM 0 HG21 VAL A 21 1.759 4.075 -5.301 1.00 0.67 H new ATOM 0 HG22 VAL A 21 1.835 2.376 -4.778 1.00 0.67 H new ATOM 0 HG23 VAL A 21 1.003 3.582 -3.767 1.00 0.67 H new ATOM 274 N CYS A 22 2.186 4.409 -1.071 1.00 0.41 N ATOM 275 CA CYS A 22 1.209 4.876 -0.093 1.00 0.41 C ATOM 276 C CYS A 22 0.395 6.040 -0.645 1.00 0.39 C ATOM 277 O CYS A 22 -0.056 6.911 0.097 1.00 0.46 O ATOM 278 CB CYS A 22 1.904 5.280 1.211 1.00 0.55 C ATOM 279 SG CYS A 22 0.772 5.747 2.567 1.00 0.81 S ATOM 0 H CYS A 22 2.815 5.132 -1.420 1.00 0.41 H new ATOM 0 HA CYS A 22 0.525 4.054 0.118 1.00 0.41 H new ATOM 0 HB2 CYS A 22 2.528 4.451 1.546 1.00 0.55 H new ATOM 0 HB3 CYS A 22 2.570 6.118 1.007 1.00 0.55 H new ATOM 284 N ARG A 23 0.196 6.034 -1.954 1.00 0.36 N ATOM 285 CA ARG A 23 -0.583 7.073 -2.613 1.00 0.44 C ATOM 286 C ARG A 23 -2.060 6.918 -2.241 1.00 0.40 C ATOM 287 O ARG A 23 -2.371 6.519 -1.119 1.00 0.52 O ATOM 288 CB ARG A 23 -0.376 6.999 -4.125 1.00 0.54 C ATOM 289 CG ARG A 23 1.037 7.354 -4.545 1.00 0.70 C ATOM 290 CD ARG A 23 1.175 7.380 -6.055 1.00 1.39 C ATOM 291 NE ARG A 23 2.410 8.033 -6.483 1.00 1.56 N ATOM 292 CZ ARG A 23 2.625 8.475 -7.720 1.00 2.30 C ATOM 293 NH1 ARG A 23 1.691 8.335 -8.653 1.00 3.12 N ATOM 294 NH2 ARG A 23 3.776 9.058 -8.025 1.00 2.63 N ATOM 0 H ARG A 23 0.564 5.320 -2.583 1.00 0.36 H new ATOM 0 HA ARG A 23 -0.248 8.055 -2.278 1.00 0.44 H new ATOM 0 HB2 ARG A 23 -0.610 5.992 -4.470 1.00 0.54 H new ATOM 0 HB3 ARG A 23 -1.076 7.675 -4.616 1.00 0.54 H new ATOM 0 HG2 ARG A 23 1.306 8.328 -4.137 1.00 0.70 H new ATOM 0 HG3 ARG A 23 1.736 6.629 -4.127 1.00 0.70 H new ATOM 0 HD2 ARG A 23 1.153 6.360 -6.438 1.00 1.39 H new ATOM 0 HD3 ARG A 23 0.321 7.901 -6.488 1.00 1.39 H new ATOM 0 HE ARG A 23 3.151 8.157 -5.793 1.00 1.56 H new ATOM 0 HH11 ARG A 23 0.804 7.887 -8.423 1.00 3.12 H new ATOM 0 HH12 ARG A 23 1.861 8.675 -9.599 1.00 3.12 H new ATOM 0 HH21 ARG A 23 4.497 9.168 -7.312 1.00 2.63 H new ATOM 0 HH22 ARG A 23 3.941 9.397 -8.973 1.00 2.63 H new ATOM 308 N LEU A 24 -2.972 7.205 -3.171 1.00 0.34 N ATOM 309 CA LEU A 24 -4.398 7.056 -2.895 1.00 0.33 C ATOM 310 C LEU A 24 -4.681 5.668 -2.322 1.00 0.29 C ATOM 311 O LEU A 24 -5.639 5.470 -1.576 1.00 0.31 O ATOM 312 CB LEU A 24 -5.215 7.274 -4.170 1.00 0.38 C ATOM 313 CG LEU A 24 -4.951 8.598 -4.890 1.00 0.47 C ATOM 314 CD1 LEU A 24 -4.976 8.402 -6.398 1.00 0.77 C ATOM 315 CD2 LEU A 24 -5.972 9.645 -4.470 1.00 0.84 C ATOM 0 H LEU A 24 -2.751 7.538 -4.110 1.00 0.34 H new ATOM 0 HA LEU A 24 -4.690 7.808 -2.162 1.00 0.33 H new ATOM 0 HB2 LEU A 24 -5.009 6.456 -4.860 1.00 0.38 H new ATOM 0 HB3 LEU A 24 -6.274 7.220 -3.918 1.00 0.38 H new ATOM 0 HG LEU A 24 -3.959 8.951 -4.608 1.00 0.47 H new ATOM 0 HD11 LEU A 24 -4.786 9.355 -6.892 1.00 0.77 H new ATOM 0 HD12 LEU A 24 -4.207 7.685 -6.685 1.00 0.77 H new ATOM 0 HD13 LEU A 24 -5.953 8.025 -6.700 1.00 0.77 H new ATOM 0 HD21 LEU A 24 -5.769 10.580 -4.992 1.00 0.84 H new ATOM 0 HD22 LEU A 24 -6.974 9.298 -4.723 1.00 0.84 H new ATOM 0 HD23 LEU A 24 -5.905 9.808 -3.394 1.00 0.84 H new ATOM 327 N TRP A 25 -3.822 4.714 -2.676 1.00 0.27 N ATOM 328 CA TRP A 25 -3.943 3.340 -2.206 1.00 0.24 C ATOM 329 C TRP A 25 -2.579 2.735 -1.967 1.00 0.23 C ATOM 330 O TRP A 25 -1.550 3.314 -2.314 1.00 0.26 O ATOM 331 CB TRP A 25 -4.657 2.453 -3.231 1.00 0.24 C ATOM 332 CG TRP A 25 -4.628 2.980 -4.634 1.00 0.26 C ATOM 333 CD1 TRP A 25 -3.528 3.072 -5.436 1.00 0.46 C ATOM 334 CD2 TRP A 25 -5.730 3.471 -5.404 1.00 0.37 C ATOM 335 NE1 TRP A 25 -3.876 3.577 -6.663 1.00 0.47 N ATOM 336 CE2 TRP A 25 -5.223 3.838 -6.668 1.00 0.42 C ATOM 337 CE3 TRP A 25 -7.095 3.635 -5.152 1.00 0.64 C ATOM 338 CZ2 TRP A 25 -6.035 4.357 -7.673 1.00 0.60 C ATOM 339 CZ3 TRP A 25 -7.899 4.152 -6.151 1.00 0.86 C ATOM 340 CH2 TRP A 25 -7.367 4.507 -7.398 1.00 0.81 C ATOM 0 H TRP A 25 -3.026 4.873 -3.294 1.00 0.27 H new ATOM 0 HA TRP A 25 -4.519 3.380 -1.282 1.00 0.24 H new ATOM 0 HB2 TRP A 25 -4.200 1.464 -3.218 1.00 0.24 H new ATOM 0 HB3 TRP A 25 -5.695 2.328 -2.924 1.00 0.24 H new ATOM 0 HD1 TRP A 25 -2.527 2.788 -5.146 1.00 0.46 H new ATOM 0 HE1 TRP A 25 -3.238 3.733 -7.444 1.00 0.47 H new ATOM 0 HE3 TRP A 25 -7.514 3.363 -4.195 1.00 0.64 H new ATOM 0 HZ2 TRP A 25 -5.628 4.631 -8.635 1.00 0.60 H new ATOM 0 HZ3 TRP A 25 -8.955 4.285 -5.967 1.00 0.86 H new ATOM 0 HH2 TRP A 25 -8.022 4.907 -8.158 1.00 0.81 H new ATOM 351 N CYS A 26 -2.591 1.530 -1.428 1.00 0.21 N ATOM 352 CA CYS A 26 -1.372 0.791 -1.203 1.00 0.22 C ATOM 353 C CYS A 26 -1.119 -0.073 -2.430 1.00 0.25 C ATOM 354 O CYS A 26 -1.065 -1.301 -2.355 1.00 0.32 O ATOM 355 CB CYS A 26 -1.471 -0.061 0.056 1.00 0.28 C ATOM 356 SG CYS A 26 -0.596 0.634 1.496 1.00 0.76 S ATOM 0 H CYS A 26 -3.439 1.044 -1.138 1.00 0.21 H new ATOM 0 HA CYS A 26 -0.540 1.479 -1.051 1.00 0.22 H new ATOM 0 HB2 CYS A 26 -2.523 -0.191 0.312 1.00 0.28 H new ATOM 0 HB3 CYS A 26 -1.069 -1.052 -0.156 1.00 0.28 H new ATOM 361 N LYS A 27 -1.026 0.603 -3.569 1.00 0.32 N ATOM 362 CA LYS A 27 -0.818 -0.036 -4.863 1.00 0.42 C ATOM 363 C LYS A 27 0.604 -0.574 -5.000 1.00 0.32 C ATOM 364 O LYS A 27 1.560 0.037 -4.521 1.00 0.33 O ATOM 365 CB LYS A 27 -1.137 0.966 -5.980 1.00 0.60 C ATOM 366 CG LYS A 27 -0.639 0.563 -7.360 1.00 0.87 C ATOM 367 CD LYS A 27 0.297 1.614 -7.944 1.00 1.54 C ATOM 368 CE LYS A 27 -0.071 1.969 -9.378 1.00 1.91 C ATOM 369 NZ LYS A 27 -1.542 2.118 -9.561 1.00 1.92 N ATOM 0 H LYS A 27 -1.093 1.619 -3.621 1.00 0.32 H new ATOM 0 HA LYS A 27 -1.490 -0.891 -4.943 1.00 0.42 H new ATOM 0 HB2 LYS A 27 -2.217 1.106 -6.026 1.00 0.60 H new ATOM 0 HB3 LYS A 27 -0.701 1.930 -5.719 1.00 0.60 H new ATOM 0 HG2 LYS A 27 -0.120 -0.393 -7.296 1.00 0.87 H new ATOM 0 HG3 LYS A 27 -1.489 0.420 -8.027 1.00 0.87 H new ATOM 0 HD2 LYS A 27 0.263 2.512 -7.328 1.00 1.54 H new ATOM 0 HD3 LYS A 27 1.322 1.244 -7.913 1.00 1.54 H new ATOM 0 HE2 LYS A 27 0.424 2.898 -9.659 1.00 1.91 H new ATOM 0 HE3 LYS A 27 0.300 1.194 -10.049 1.00 1.91 H new ATOM 0 HZ1 LYS A 27 -1.730 2.796 -10.327 1.00 1.92 H new ATOM 0 HZ2 LYS A 27 -1.957 1.196 -9.805 1.00 1.92 H new ATOM 0 HZ3 LYS A 27 -1.968 2.466 -8.679 1.00 1.92 H new ATOM 383 N LEU A 28 0.735 -1.711 -5.677 1.00 0.38 N ATOM 384 CA LEU A 28 2.037 -2.327 -5.903 1.00 0.42 C ATOM 385 C LEU A 28 2.958 -1.386 -6.663 1.00 0.38 C ATOM 386 O LEU A 28 2.511 -0.464 -7.342 1.00 0.46 O ATOM 387 CB LEU A 28 1.875 -3.642 -6.671 1.00 0.68 C ATOM 388 CG LEU A 28 2.317 -4.894 -5.911 1.00 0.86 C ATOM 389 CD1 LEU A 28 1.153 -5.483 -5.131 1.00 1.19 C ATOM 390 CD2 LEU A 28 2.894 -5.923 -6.871 1.00 1.16 C ATOM 0 H LEU A 28 -0.048 -2.226 -6.080 1.00 0.38 H new ATOM 0 HA LEU A 28 2.487 -2.537 -4.933 1.00 0.42 H new ATOM 0 HB2 LEU A 28 0.827 -3.756 -6.950 1.00 0.68 H new ATOM 0 HB3 LEU A 28 2.446 -3.577 -7.597 1.00 0.68 H new ATOM 0 HG LEU A 28 3.095 -4.611 -5.202 1.00 0.86 H new ATOM 0 HD11 LEU A 28 1.486 -6.373 -4.597 1.00 1.19 H new ATOM 0 HD12 LEU A 28 0.785 -4.747 -4.416 1.00 1.19 H new ATOM 0 HD13 LEU A 28 0.352 -5.752 -5.820 1.00 1.19 H new ATOM 0 HD21 LEU A 28 3.203 -6.807 -6.314 1.00 1.16 H new ATOM 0 HD22 LEU A 28 2.137 -6.202 -7.603 1.00 1.16 H new ATOM 0 HD23 LEU A 28 3.756 -5.498 -7.385 1.00 1.16 H new ATOM 402 N ASP A 29 4.249 -1.630 -6.532 1.00 0.44 N ATOM 403 CA ASP A 29 5.261 -0.814 -7.194 1.00 0.60 C ATOM 404 C ASP A 29 5.162 -0.943 -8.711 1.00 0.89 C ATOM 405 O ASP A 29 5.996 -1.588 -9.347 1.00 1.07 O ATOM 406 CB ASP A 29 6.659 -1.222 -6.726 1.00 0.63 C ATOM 407 CG ASP A 29 7.641 -0.066 -6.761 1.00 0.77 C ATOM 408 OD1 ASP A 29 7.188 1.097 -6.751 1.00 1.06 O ATOM 409 OD2 ASP A 29 8.862 -0.326 -6.799 1.00 1.23 O ATOM 0 H ASP A 29 4.628 -2.392 -5.969 1.00 0.44 H new ATOM 0 HA ASP A 29 5.083 0.227 -6.926 1.00 0.60 H new ATOM 0 HB2 ASP A 29 6.599 -1.614 -5.711 1.00 0.63 H new ATOM 0 HB3 ASP A 29 7.030 -2.029 -7.358 1.00 0.63 H new ATOM 414 N TRP A 30 4.135 -0.324 -9.286 1.00 1.00 N ATOM 415 CA TRP A 30 3.925 -0.367 -10.729 1.00 1.31 C ATOM 416 C TRP A 30 5.144 0.171 -11.474 1.00 1.62 C ATOM 417 O TRP A 30 5.887 -0.645 -12.059 1.00 1.85 O ATOM 418 CB TRP A 30 2.680 0.440 -11.108 1.00 1.36 C ATOM 419 CG TRP A 30 1.569 -0.404 -11.653 1.00 1.38 C ATOM 420 CD1 TRP A 30 1.303 -0.659 -12.968 1.00 1.72 C ATOM 421 CD2 TRP A 30 0.573 -1.103 -10.899 1.00 1.14 C ATOM 422 NE1 TRP A 30 0.203 -1.475 -13.076 1.00 1.73 N ATOM 423 CE2 TRP A 30 -0.263 -1.762 -11.820 1.00 1.39 C ATOM 424 CE3 TRP A 30 0.308 -1.238 -9.533 1.00 0.79 C ATOM 425 CZ2 TRP A 30 -1.344 -2.542 -11.419 1.00 1.36 C ATOM 426 CZ3 TRP A 30 -0.766 -2.012 -9.136 1.00 0.79 C ATOM 427 CH2 TRP A 30 -1.580 -2.657 -10.076 1.00 1.09 C ATOM 428 OXT TRP A 30 5.344 1.404 -11.466 1.00 1.74 O ATOM 0 H TRP A 30 3.435 0.213 -8.774 1.00 1.00 H new ATOM 0 HA TRP A 30 3.777 -1.407 -11.019 1.00 1.31 H new ATOM 0 HB2 TRP A 30 2.322 0.976 -10.229 1.00 1.36 H new ATOM 0 HB3 TRP A 30 2.954 1.190 -11.850 1.00 1.36 H new ATOM 0 HD1 TRP A 30 1.874 -0.275 -13.801 1.00 1.72 H new ATOM 0 HE1 TRP A 30 -0.201 -1.812 -13.950 1.00 1.73 H new ATOM 0 HE3 TRP A 30 0.931 -0.746 -8.801 1.00 0.79 H new ATOM 0 HZ2 TRP A 30 -1.974 -3.039 -12.142 1.00 1.36 H new ATOM 0 HZ3 TRP A 30 -0.981 -2.121 -8.083 1.00 0.79 H new ATOM 0 HH2 TRP A 30 -2.410 -3.257 -9.734 1.00 1.09 H new TER 439 TRP A 30