USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -150:sc= -0.956 USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00901 USER MOD Single : A 13 ASN : amide:sc= -0.12 K(o=-0.12,f=-1.9!) USER MOD Single : A 20 TYR OH : rot 81:sc= 0.616 USER MOD Single : A 27 LYS NZ :NH3+ 160:sc= 0.0166 (180deg=-0.608!) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.624 -7.890 9.737 1.00 1.00 N ATOM 16 CA ASP A 2 0.615 -7.910 8.688 1.00 1.00 C ATOM 17 C ASP A 2 0.760 -6.698 7.772 1.00 1.00 C ATOM 18 O ASP A 2 0.521 -6.791 6.568 1.00 1.00 O ATOM 19 CB ASP A 2 -0.784 -7.940 9.309 1.00 1.00 C ATOM 20 CG ASP A 2 -1.887 -7.860 8.271 1.00 1.00 C ATOM 21 OD1 ASP A 2 -2.107 -6.761 7.721 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.532 -8.897 8.010 1.00 1.00 O ATOM 0 HA ASP A 2 0.758 -8.809 8.088 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.901 -8.857 9.887 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.886 -7.108 10.006 1.00 1.00 H new ATOM 27 N CYS A 3 1.155 -5.566 8.358 1.00 1.00 N ATOM 28 CA CYS A 3 1.343 -4.312 7.620 1.00 1.00 C ATOM 29 C CYS A 3 0.229 -4.061 6.608 1.00 1.00 C ATOM 30 O CYS A 3 -0.721 -4.835 6.497 1.00 1.00 O ATOM 31 CB CYS A 3 2.698 -4.288 6.918 1.00 1.00 C ATOM 32 SG CYS A 3 3.037 -5.730 5.858 1.00 1.00 S ATOM 0 H CYS A 3 1.354 -5.491 9.356 1.00 1.00 H new ATOM 0 HA CYS A 3 1.308 -3.510 8.357 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.760 -3.386 6.310 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.481 -4.218 7.673 1.00 1.00 H new ATOM 37 N GLY A 4 0.340 -2.947 5.890 1.00 1.00 N ATOM 38 CA GLY A 4 -0.653 -2.583 4.927 1.00 1.00 C ATOM 39 C GLY A 4 -0.978 -3.692 3.943 1.00 1.00 C ATOM 40 O GLY A 4 -0.325 -4.736 3.932 1.00 1.00 O ATOM 0 H GLY A 4 1.116 -2.290 5.969 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.565 -2.293 5.449 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.309 -1.708 4.375 1.00 1.00 H new ATOM 44 N LYS A 5 -1.985 -3.458 3.107 1.00 1.00 N ATOM 45 CA LYS A 5 -2.394 -4.431 2.102 1.00 1.00 C ATOM 46 C LYS A 5 -2.511 -3.774 0.733 1.00 1.00 C ATOM 47 O LYS A 5 -2.462 -2.554 0.620 1.00 1.00 O ATOM 48 CB LYS A 5 -3.726 -5.071 2.483 1.00 1.00 C ATOM 49 CG LYS A 5 -3.778 -5.556 3.918 1.00 1.00 C ATOM 50 CD LYS A 5 -4.265 -6.993 4.011 1.00 1.00 C ATOM 51 CE LYS A 5 -3.209 -7.972 3.523 1.00 1.00 C ATOM 52 NZ LYS A 5 -3.220 -9.237 4.308 1.00 1.00 N ATOM 0 H LYS A 5 -2.534 -2.599 3.107 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.630 -5.207 2.056 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.526 -4.348 2.324 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.919 -5.912 1.817 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.786 -5.479 4.364 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -4.439 -4.910 4.496 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.527 -7.223 5.044 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.172 -7.110 3.419 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -3.381 -8.196 2.470 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -2.225 -7.509 3.594 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -2.486 -9.878 3.944 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -3.031 -9.026 5.309 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -4.151 -9.692 4.220 1.00 1.00 H new ATOM 66 N LEU A 6 -2.663 -4.590 -0.304 1.00 1.00 N ATOM 67 CA LEU A 6 -2.779 -4.083 -1.671 1.00 1.00 C ATOM 68 C LEU A 6 -4.007 -3.189 -1.834 1.00 1.00 C ATOM 69 O LEU A 6 -5.139 -3.635 -1.643 1.00 1.00 O ATOM 70 CB LEU A 6 -2.844 -5.249 -2.662 1.00 1.00 C ATOM 71 CG LEU A 6 -1.749 -5.252 -3.730 1.00 1.00 C ATOM 72 CD1 LEU A 6 -1.482 -6.668 -4.216 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.138 -4.352 -4.893 1.00 1.00 C ATOM 0 H LEU A 6 -2.709 -5.606 -0.227 1.00 1.00 H new ATOM 0 HA LEU A 6 -1.895 -3.480 -1.880 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -2.789 -6.184 -2.104 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -3.814 -5.231 -3.158 1.00 1.00 H new ATOM 0 HG LEU A 6 -0.833 -4.863 -3.286 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -0.700 -6.651 -4.975 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -1.160 -7.286 -3.378 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -2.394 -7.084 -4.644 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.348 -4.366 -5.644 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.066 -4.712 -5.337 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.279 -3.333 -4.533 1.00 1.00 H new ATOM 85 N PHE A 7 -3.778 -1.922 -2.192 1.00 1.00 N ATOM 86 CA PHE A 7 -4.878 -0.961 -2.385 1.00 1.00 C ATOM 87 C PHE A 7 -5.502 -0.530 -1.056 1.00 1.00 C ATOM 88 O PHE A 7 -6.342 0.369 -1.023 1.00 1.00 O ATOM 89 CB PHE A 7 -5.959 -1.564 -3.287 1.00 1.00 C ATOM 90 CG PHE A 7 -5.410 -2.276 -4.490 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.674 -1.589 -5.442 1.00 1.00 C ATOM 92 CD2 PHE A 7 -5.630 -3.632 -4.669 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.167 -2.241 -6.550 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.127 -4.290 -5.776 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.394 -3.593 -6.717 1.00 1.00 C ATOM 0 H PHE A 7 -2.848 -1.536 -2.354 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.453 -0.077 -2.860 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.559 -2.263 -2.704 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.628 -0.770 -3.619 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.494 -0.531 -5.317 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.201 -4.181 -3.935 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.594 -1.694 -7.284 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -5.307 -5.347 -5.905 1.00 1.00 H new ATOM 0 HZ PHE A 7 -3.999 -4.105 -7.582 1.00 1.00 H new ATOM 105 N SER A 8 -5.094 -1.171 0.033 1.00 1.00 N ATOM 106 CA SER A 8 -5.622 -0.848 1.353 1.00 1.00 C ATOM 107 C SER A 8 -5.121 0.500 1.843 1.00 1.00 C ATOM 108 O SER A 8 -4.361 0.577 2.809 1.00 1.00 O ATOM 109 CB SER A 8 -5.251 -1.943 2.350 1.00 1.00 C ATOM 110 OG SER A 8 -6.241 -2.956 2.390 1.00 1.00 O ATOM 0 H SER A 8 -4.399 -1.918 0.028 1.00 1.00 H new ATOM 0 HA SER A 8 -6.707 -0.788 1.272 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.291 -2.380 2.074 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.130 -1.509 3.343 1.00 1.00 H new ATOM 0 HG SER A 8 -6.264 -3.355 3.285 1.00 1.00 H new ATOM 116 N GLY A 9 -5.572 1.557 1.176 1.00 1.00 N ATOM 117 CA GLY A 9 -5.188 2.918 1.542 1.00 1.00 C ATOM 118 C GLY A 9 -3.832 3.009 2.216 1.00 1.00 C ATOM 119 O GLY A 9 -2.905 2.277 1.873 1.00 1.00 O ATOM 0 H GLY A 9 -6.205 1.499 0.378 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.180 3.537 0.645 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -5.944 3.332 2.209 1.00 1.00 H new ATOM 123 N CYS A 10 -3.728 3.908 3.181 1.00 1.00 N ATOM 124 CA CYS A 10 -2.493 4.102 3.926 1.00 1.00 C ATOM 125 C CYS A 10 -2.780 4.253 5.419 1.00 1.00 C ATOM 126 O CYS A 10 -2.977 5.362 5.917 1.00 1.00 O ATOM 127 CB CYS A 10 -1.737 5.324 3.402 1.00 1.00 C ATOM 128 SG CYS A 10 -0.788 5.010 1.877 1.00 1.00 S ATOM 0 H CYS A 10 -4.491 4.520 3.469 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.868 3.220 3.785 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.450 6.127 3.215 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.055 5.676 4.176 1.00 1.00 H new ATOM 133 N ASP A 11 -2.813 3.124 6.124 1.00 1.00 N ATOM 134 CA ASP A 11 -3.088 3.112 7.560 1.00 1.00 C ATOM 135 C ASP A 11 -1.927 3.707 8.361 1.00 1.00 C ATOM 136 O ASP A 11 -1.106 4.449 7.822 1.00 1.00 O ATOM 137 CB ASP A 11 -3.371 1.679 8.024 1.00 1.00 C ATOM 138 CG ASP A 11 -4.298 0.935 7.082 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.456 1.373 6.920 1.00 1.00 O ATOM 140 OD2 ASP A 11 -3.865 -0.085 6.506 1.00 1.00 O ATOM 0 H ASP A 11 -2.652 2.201 5.722 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.966 3.732 7.740 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.430 1.135 8.107 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -3.814 1.704 9.020 1.00 1.00 H new ATOM 145 N THR A 12 -1.874 3.380 9.655 1.00 1.00 N ATOM 146 CA THR A 12 -0.824 3.879 10.542 1.00 1.00 C ATOM 147 C THR A 12 0.563 3.496 10.024 1.00 1.00 C ATOM 148 O THR A 12 0.730 3.220 8.840 1.00 1.00 O ATOM 149 CB THR A 12 -1.032 3.334 11.958 1.00 1.00 C ATOM 150 OG1 THR A 12 -0.635 1.976 12.036 1.00 1.00 O ATOM 151 CG2 THR A 12 -2.467 3.420 12.429 1.00 1.00 C ATOM 0 H THR A 12 -2.551 2.769 10.112 1.00 1.00 H new ATOM 0 HA THR A 12 -0.885 4.967 10.566 1.00 1.00 H new ATOM 0 HB THR A 12 -0.418 3.963 12.602 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.774 1.646 12.948 1.00 1.00 H new ATOM 0 HG21 THR A 12 -2.543 3.017 13.439 1.00 1.00 H new ATOM 0 HG22 THR A 12 -2.788 4.462 12.429 1.00 1.00 H new ATOM 0 HG23 THR A 12 -3.105 2.843 11.759 1.00 1.00 H new ATOM 159 N ASN A 13 1.557 3.480 10.919 1.00 1.00 N ATOM 160 CA ASN A 13 2.931 3.133 10.549 1.00 1.00 C ATOM 161 C ASN A 13 2.960 1.957 9.580 1.00 1.00 C ATOM 162 O ASN A 13 3.701 1.964 8.597 1.00 1.00 O ATOM 163 CB ASN A 13 3.747 2.798 11.799 1.00 1.00 C ATOM 164 CG ASN A 13 5.233 3.019 11.595 1.00 1.00 C ATOM 165 OD1 ASN A 13 5.646 3.757 10.700 1.00 1.00 O ATOM 166 ND2 ASN A 13 6.046 2.378 12.427 1.00 1.00 N ATOM 0 H ASN A 13 1.434 3.704 11.906 1.00 1.00 H new ATOM 0 HA ASN A 13 3.373 3.997 10.052 1.00 1.00 H new ATOM 0 HB2 ASN A 13 3.402 3.412 12.630 1.00 1.00 H new ATOM 0 HB3 ASN A 13 3.572 1.759 12.076 1.00 1.00 H new ATOM 0 HD21 ASN A 13 7.056 2.488 12.338 1.00 1.00 H new ATOM 0 HD22 ASN A 13 5.660 1.776 13.155 1.00 1.00 H new ATOM 173 N ALA A 14 2.133 0.958 9.857 1.00 1.00 N ATOM 174 CA ALA A 14 2.034 -0.225 9.011 1.00 1.00 C ATOM 175 C ALA A 14 1.343 0.097 7.685 1.00 1.00 C ATOM 176 O ALA A 14 0.706 -0.774 7.082 1.00 1.00 O ATOM 177 CB ALA A 14 1.290 -1.333 9.742 1.00 1.00 C ATOM 0 H ALA A 14 1.515 0.944 10.669 1.00 1.00 H new ATOM 0 HA ALA A 14 3.045 -0.565 8.787 1.00 1.00 H new ATOM 0 HB1 ALA A 14 1.223 -2.211 9.100 1.00 1.00 H new ATOM 0 HB2 ALA A 14 1.827 -1.591 10.655 1.00 1.00 H new ATOM 0 HB3 ALA A 14 0.287 -0.991 9.996 1.00 1.00 H new ATOM 183 N ASP A 15 1.465 1.354 7.243 1.00 1.00 N ATOM 184 CA ASP A 15 0.841 1.813 6.005 1.00 1.00 C ATOM 185 C ASP A 15 0.905 0.749 4.923 1.00 1.00 C ATOM 186 O ASP A 15 -0.078 0.511 4.223 1.00 1.00 O ATOM 187 CB ASP A 15 1.529 3.085 5.502 1.00 1.00 C ATOM 188 CG ASP A 15 1.750 4.112 6.594 1.00 1.00 C ATOM 189 OD1 ASP A 15 2.672 3.918 7.414 1.00 1.00 O ATOM 190 OD2 ASP A 15 1.000 5.110 6.631 1.00 1.00 O ATOM 0 H ASP A 15 1.996 2.074 7.732 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.206 2.023 6.225 1.00 1.00 H new ATOM 0 HB2 ASP A 15 2.490 2.821 5.060 1.00 1.00 H new ATOM 0 HB3 ASP A 15 0.925 3.529 4.711 1.00 1.00 H new ATOM 195 N CYS A 16 2.057 0.103 4.795 1.00 1.00 N ATOM 196 CA CYS A 16 2.222 -0.942 3.796 1.00 1.00 C ATOM 197 C CYS A 16 3.661 -1.407 3.698 1.00 1.00 C ATOM 198 O CYS A 16 4.575 -0.618 3.454 1.00 1.00 O ATOM 199 CB CYS A 16 1.754 -0.456 2.431 1.00 1.00 C ATOM 200 SG CYS A 16 0.162 -1.158 1.903 1.00 1.00 S ATOM 0 H CYS A 16 2.883 0.283 5.365 1.00 1.00 H new ATOM 0 HA CYS A 16 1.611 -1.787 4.113 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.671 0.631 2.452 1.00 1.00 H new ATOM 0 HB3 CYS A 16 2.513 -0.703 1.689 1.00 1.00 H new ATOM 205 N CYS A 17 3.842 -2.702 3.871 1.00 1.00 N ATOM 206 CA CYS A 17 5.168 -3.314 3.785 1.00 1.00 C ATOM 207 C CYS A 17 5.896 -2.855 2.521 1.00 1.00 C ATOM 208 O CYS A 17 5.307 -2.206 1.657 1.00 1.00 O ATOM 209 CB CYS A 17 5.054 -4.839 3.789 1.00 1.00 C ATOM 210 SG CYS A 17 5.018 -5.577 5.452 1.00 1.00 S ATOM 0 H CYS A 17 3.088 -3.359 4.073 1.00 1.00 H new ATOM 0 HA CYS A 17 5.742 -2.997 4.655 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.148 -5.126 3.256 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.895 -5.257 3.236 1.00 1.00 H new ATOM 215 N GLU A 18 7.179 -3.187 2.426 1.00 1.00 N ATOM 216 CA GLU A 18 7.987 -2.797 1.274 1.00 1.00 C ATOM 217 C GLU A 18 7.581 -3.558 0.007 1.00 1.00 C ATOM 218 O GLU A 18 7.865 -4.746 -0.139 1.00 1.00 O ATOM 219 CB GLU A 18 9.479 -3.004 1.574 1.00 1.00 C ATOM 220 CG GLU A 18 9.949 -4.452 1.496 1.00 1.00 C ATOM 221 CD GLU A 18 9.036 -5.411 2.238 1.00 1.00 C ATOM 222 OE1 GLU A 18 8.750 -5.158 3.427 1.00 1.00 O ATOM 223 OE2 GLU A 18 8.609 -6.414 1.629 1.00 1.00 O ATOM 0 H GLU A 18 7.682 -3.725 3.132 1.00 1.00 H new ATOM 0 HA GLU A 18 7.806 -1.738 1.088 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.063 -2.408 0.872 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.692 -2.620 2.572 1.00 1.00 H new ATOM 0 HG2 GLU A 18 10.010 -4.753 0.450 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.955 -4.525 1.908 1.00 1.00 H new ATOM 230 N GLY A 19 6.916 -2.856 -0.908 1.00 1.00 N ATOM 231 CA GLY A 19 6.485 -3.465 -2.153 1.00 1.00 C ATOM 232 C GLY A 19 5.623 -2.523 -2.967 1.00 1.00 C ATOM 233 O GLY A 19 5.922 -2.227 -4.124 1.00 1.00 O ATOM 0 H GLY A 19 6.668 -1.872 -0.807 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.358 -3.756 -2.737 1.00 1.00 H new ATOM 0 HA3 GLY A 19 5.926 -4.376 -1.938 1.00 1.00 H new ATOM 237 N TYR A 20 4.552 -2.051 -2.346 1.00 1.00 N ATOM 238 CA TYR A 20 3.623 -1.134 -2.979 1.00 1.00 C ATOM 239 C TYR A 20 3.853 0.295 -2.494 1.00 1.00 C ATOM 240 O TYR A 20 4.632 0.527 -1.569 1.00 1.00 O ATOM 241 CB TYR A 20 2.181 -1.571 -2.706 1.00 1.00 C ATOM 242 CG TYR A 20 2.001 -2.482 -1.509 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.538 -2.169 -0.267 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.292 -3.669 -1.635 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.375 -3.015 0.814 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.123 -4.519 -0.559 1.00 1.00 C ATOM 247 CZ TYR A 20 1.666 -4.188 0.663 1.00 1.00 C ATOM 248 OH TYR A 20 1.501 -5.031 1.738 1.00 1.00 O ATOM 0 H TYR A 20 4.305 -2.295 -1.387 1.00 1.00 H new ATOM 0 HA TYR A 20 3.797 -1.156 -4.055 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.569 -0.681 -2.561 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.798 -2.080 -3.591 1.00 1.00 H new ATOM 0 HD1 TYR A 20 3.092 -1.250 -0.144 1.00 1.00 H new ATOM 0 HD2 TYR A 20 0.865 -3.933 -2.591 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.801 -2.758 1.773 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.568 -5.438 -0.675 1.00 1.00 H new ATOM 0 HH TYR A 20 0.773 -4.700 2.304 1.00 1.00 H new ATOM 258 N VAL A 21 3.181 1.252 -3.129 1.00 1.00 N ATOM 259 CA VAL A 21 3.328 2.659 -2.762 1.00 1.00 C ATOM 260 C VAL A 21 2.224 3.109 -1.811 1.00 1.00 C ATOM 261 O VAL A 21 1.296 2.354 -1.520 1.00 1.00 O ATOM 262 CB VAL A 21 3.319 3.569 -4.005 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.644 3.474 -4.746 1.00 1.00 C ATOM 264 CG2 VAL A 21 2.160 3.211 -4.923 1.00 1.00 C ATOM 0 H VAL A 21 2.532 1.081 -3.897 1.00 1.00 H new ATOM 0 HA VAL A 21 4.291 2.748 -2.258 1.00 1.00 H new ATOM 0 HB VAL A 21 3.186 4.600 -3.676 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.619 4.124 -5.621 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.453 3.786 -4.086 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.811 2.445 -5.063 1.00 1.00 H new ATOM 0 HG21 VAL A 21 2.171 3.865 -5.795 1.00 1.00 H new ATOM 0 HG22 VAL A 21 2.258 2.174 -5.246 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.219 3.337 -4.387 1.00 1.00 H new ATOM 274 N CYS A 22 2.331 4.346 -1.329 1.00 1.00 N ATOM 275 CA CYS A 22 1.341 4.895 -0.409 1.00 1.00 C ATOM 276 C CYS A 22 0.461 5.928 -1.105 1.00 1.00 C ATOM 277 O CYS A 22 -0.027 6.873 -0.486 1.00 1.00 O ATOM 278 CB CYS A 22 2.031 5.515 0.811 1.00 1.00 C ATOM 279 SG CYS A 22 0.899 6.117 2.113 1.00 1.00 S ATOM 0 H CYS A 22 3.092 4.984 -1.561 1.00 1.00 H new ATOM 0 HA CYS A 22 0.702 4.078 -0.072 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.701 4.774 1.247 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.651 6.347 0.476 1.00 1.00 H new ATOM 284 N ARG A 23 0.254 5.726 -2.397 1.00 1.00 N ATOM 285 CA ARG A 23 -0.578 6.617 -3.191 1.00 1.00 C ATOM 286 C ARG A 23 -2.043 6.463 -2.793 1.00 1.00 C ATOM 287 O ARG A 23 -2.339 5.945 -1.716 1.00 1.00 O ATOM 288 CB ARG A 23 -0.378 6.313 -4.668 1.00 1.00 C ATOM 289 CG ARG A 23 0.499 7.324 -5.394 1.00 1.00 C ATOM 290 CD ARG A 23 1.329 8.204 -4.463 1.00 1.00 C ATOM 291 NE ARG A 23 0.612 9.415 -4.068 1.00 1.00 N ATOM 292 CZ ARG A 23 1.153 10.394 -3.346 1.00 1.00 C ATOM 293 NH1 ARG A 23 2.413 10.309 -2.937 1.00 1.00 N ATOM 294 NH2 ARG A 23 0.431 11.461 -3.030 1.00 1.00 N ATOM 0 H ARG A 23 0.654 4.947 -2.921 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.287 7.651 -3.005 1.00 1.00 H new ATOM 0 HB2 ARG A 23 0.067 5.323 -4.768 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.352 6.275 -5.156 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.170 6.791 -6.068 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.133 7.961 -6.012 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.599 7.636 -3.573 1.00 1.00 H new ATOM 0 HD3 ARG A 23 2.260 8.480 -4.959 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.359 9.516 -4.363 1.00 1.00 H new ATOM 0 HH11 ARG A 23 2.973 9.490 -3.176 1.00 1.00 H new ATOM 0 HH12 ARG A 23 2.822 11.062 -2.384 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.538 11.531 -3.340 1.00 1.00 H new ATOM 0 HH22 ARG A 23 0.845 12.211 -2.477 1.00 1.00 H new ATOM 308 N LEU A 24 -2.962 6.896 -3.659 1.00 1.00 N ATOM 309 CA LEU A 24 -4.393 6.775 -3.375 1.00 1.00 C ATOM 310 C LEU A 24 -4.704 5.394 -2.802 1.00 1.00 C ATOM 311 O LEU A 24 -5.602 5.234 -1.976 1.00 1.00 O ATOM 312 CB LEU A 24 -5.211 7.012 -4.647 1.00 1.00 C ATOM 313 CG LEU A 24 -4.978 8.363 -5.325 1.00 1.00 C ATOM 314 CD1 LEU A 24 -5.143 8.239 -6.832 1.00 1.00 C ATOM 315 CD2 LEU A 24 -5.930 9.410 -4.767 1.00 1.00 C ATOM 0 H LEU A 24 -2.743 7.330 -4.556 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.665 7.531 -2.638 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.982 6.220 -5.361 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.269 6.924 -4.402 1.00 1.00 H new ATOM 0 HG LEU A 24 -3.957 8.682 -5.117 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.974 9.210 -7.298 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.421 7.520 -7.219 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.153 7.898 -7.061 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.750 10.365 -5.261 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.959 9.098 -4.945 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.764 9.519 -3.695 1.00 1.00 H new ATOM 327 N TRP A 25 -3.928 4.406 -3.239 1.00 1.00 N ATOM 328 CA TRP A 25 -4.074 3.034 -2.772 1.00 1.00 C ATOM 329 C TRP A 25 -2.711 2.421 -2.529 1.00 1.00 C ATOM 330 O TRP A 25 -1.691 2.943 -2.978 1.00 1.00 O ATOM 331 CB TRP A 25 -4.807 2.156 -3.797 1.00 1.00 C ATOM 332 CG TRP A 25 -5.041 2.817 -5.123 1.00 1.00 C ATOM 333 CD1 TRP A 25 -4.322 2.610 -6.263 1.00 1.00 C ATOM 334 CD2 TRP A 25 -6.045 3.784 -5.452 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.808 3.384 -7.281 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.870 4.117 -6.811 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.073 4.401 -4.734 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.685 5.038 -7.462 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.882 5.315 -5.383 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.684 5.626 -6.735 1.00 1.00 C ATOM 0 H TRP A 25 -3.183 4.535 -3.924 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.656 3.073 -1.851 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.230 1.245 -3.956 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.768 1.856 -3.379 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -3.487 1.931 -6.350 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -4.442 3.412 -8.233 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.232 4.168 -3.692 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -6.534 5.280 -8.504 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.680 5.798 -4.839 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.333 6.345 -7.213 1.00 1.00 H new ATOM 351 N CYS A 26 -2.707 1.286 -1.856 1.00 1.00 N ATOM 352 CA CYS A 26 -1.483 0.568 -1.596 1.00 1.00 C ATOM 353 C CYS A 26 -1.159 -0.319 -2.793 1.00 1.00 C ATOM 354 O CYS A 26 -0.974 -1.528 -2.657 1.00 1.00 O ATOM 355 CB CYS A 26 -1.631 -0.272 -0.339 1.00 1.00 C ATOM 356 SG CYS A 26 -0.820 0.431 1.125 1.00 1.00 S ATOM 0 H CYS A 26 -3.545 0.843 -1.479 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.668 1.276 -1.443 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.692 -0.402 -0.125 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.220 -1.264 -0.528 1.00 1.00 H new ATOM 361 N LYS A 27 -1.139 0.297 -3.969 1.00 1.00 N ATOM 362 CA LYS A 27 -0.863 -0.402 -5.217 1.00 1.00 C ATOM 363 C LYS A 27 0.605 -0.775 -5.334 1.00 1.00 C ATOM 364 O LYS A 27 1.468 -0.130 -4.738 1.00 1.00 O ATOM 365 CB LYS A 27 -1.273 0.457 -6.412 1.00 1.00 C ATOM 366 CG LYS A 27 -0.434 1.716 -6.581 1.00 1.00 C ATOM 367 CD LYS A 27 -1.028 2.891 -5.820 1.00 1.00 C ATOM 368 CE LYS A 27 -1.325 4.064 -6.743 1.00 1.00 C ATOM 369 NZ LYS A 27 -1.964 3.626 -8.015 1.00 1.00 N ATOM 0 H LYS A 27 -1.314 1.295 -4.084 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.450 -1.321 -5.214 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -1.200 -0.142 -7.320 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.319 0.741 -6.301 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.580 1.528 -6.228 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.362 1.966 -7.639 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -1.946 2.577 -5.323 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -0.336 3.207 -5.040 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -1.980 4.770 -6.233 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.399 4.593 -6.966 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.450 4.433 -8.456 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.235 3.265 -8.663 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.654 2.874 -7.816 1.00 1.00 H new ATOM 383 N LEU A 28 0.888 -1.789 -6.141 1.00 1.00 N ATOM 384 CA LEU A 28 2.259 -2.217 -6.370 1.00 1.00 C ATOM 385 C LEU A 28 3.120 -1.036 -6.782 1.00 1.00 C ATOM 386 O LEU A 28 2.615 0.030 -7.131 1.00 1.00 O ATOM 387 CB LEU A 28 2.306 -3.302 -7.448 1.00 1.00 C ATOM 388 CG LEU A 28 2.118 -4.731 -6.938 1.00 1.00 C ATOM 389 CD1 LEU A 28 0.732 -4.905 -6.337 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.343 -5.731 -8.062 1.00 1.00 C ATOM 0 H LEU A 28 0.186 -2.329 -6.647 1.00 1.00 H new ATOM 0 HA LEU A 28 2.651 -2.629 -5.440 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.533 -3.092 -8.187 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.265 -3.240 -7.963 1.00 1.00 H new ATOM 0 HG LEU A 28 2.856 -4.919 -6.158 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.616 -5.928 -5.979 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.607 -4.213 -5.504 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.022 -4.699 -7.096 1.00 1.00 H new ATOM 0 HD21 LEU A 28 2.205 -6.743 -7.682 1.00 1.00 H new ATOM 0 HD22 LEU A 28 1.628 -5.544 -8.864 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.357 -5.623 -8.447 1.00 1.00 H new ATOM 402 N ASP A 29 4.419 -1.244 -6.720 1.00 1.00 N ATOM 403 CA ASP A 29 5.393 -0.213 -7.071 1.00 1.00 C ATOM 404 C ASP A 29 5.136 0.342 -8.470 1.00 1.00 C ATOM 405 O ASP A 29 5.840 0.005 -9.423 1.00 1.00 O ATOM 406 CB ASP A 29 6.813 -0.777 -6.988 1.00 1.00 C ATOM 407 CG ASP A 29 7.822 0.261 -6.534 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.511 1.019 -5.592 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.923 0.314 -7.122 1.00 1.00 O ATOM 0 H ASP A 29 4.836 -2.128 -6.427 1.00 1.00 H new ATOM 0 HA ASP A 29 5.286 0.603 -6.357 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.827 -1.620 -6.297 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.106 -1.162 -7.965 1.00 1.00 H new