USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 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 Set 1.1: A 12 HIS : no HD1:sc= 0.891 K(o=2.2,f=-3.9!) USER MOD Set 1.2: A 15 THR OG1 : rot -78:sc= 1.33 USER MOD Single : A 8 HIS : no HE2:sc= 0.597 K(o=0.6,f=-3.7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 1.05 K(o=1,f=0) USER MOD Single : A 27 ASN : amide:sc= 0.802 K(o=0.8,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= 0.818 K(o=0.82,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 7 -13.096 -2.006 -2.917 1.00 0.00 N ATOM 82 CA VAL A 7 -13.866 -1.009 -3.670 1.00 0.00 C ATOM 83 C VAL A 7 -14.392 0.082 -2.730 1.00 0.00 C ATOM 84 O VAL A 7 -15.146 -0.222 -1.802 1.00 0.00 O ATOM 85 CB VAL A 7 -15.076 -1.666 -4.356 1.00 0.00 C ATOM 86 CG1 VAL A 7 -15.888 -0.657 -5.131 1.00 0.00 C ATOM 87 CG2 VAL A 7 -14.632 -2.773 -5.314 1.00 0.00 C ATOM 0 HA VAL A 7 -13.201 -0.575 -4.417 1.00 0.00 H new ATOM 0 HB VAL A 7 -15.692 -2.091 -3.563 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -16.735 -1.156 -5.602 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -16.253 0.114 -4.453 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -15.263 -0.199 -5.898 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -15.508 -3.220 -5.785 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -13.983 -2.351 -6.082 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -14.088 -3.538 -4.759 1.00 0.00 H new ATOM 97 N HIS A 8 -14.002 1.349 -2.932 1.00 0.00 N ATOM 98 CA HIS A 8 -14.519 2.485 -2.165 1.00 0.00 C ATOM 99 C HIS A 8 -15.024 3.623 -3.076 1.00 0.00 C ATOM 100 O HIS A 8 -14.299 4.598 -3.313 1.00 0.00 O ATOM 101 CB HIS A 8 -13.476 2.985 -1.138 1.00 0.00 C ATOM 102 CG HIS A 8 -12.941 1.988 -0.147 1.00 0.00 C ATOM 103 ND1 HIS A 8 -13.463 0.743 0.130 1.00 0.00 N ATOM 104 CD2 HIS A 8 -11.780 2.134 0.576 1.00 0.00 C ATOM 105 CE1 HIS A 8 -12.613 0.101 0.945 1.00 0.00 C ATOM 106 NE2 HIS A 8 -11.591 0.933 1.254 1.00 0.00 N ATOM 0 H HIS A 8 -13.314 1.613 -3.638 1.00 0.00 H new ATOM 0 HA HIS A 8 -15.386 2.131 -1.607 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.631 3.396 -1.690 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -13.922 3.808 -0.579 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -14.345 0.373 -0.224 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -11.143 3.005 0.611 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -12.726 -0.914 1.297 1.00 0.00 H new ATOM 113 N CYS A 9 -16.243 3.505 -3.597 1.00 0.00 N ATOM 114 CA CYS A 9 -16.937 4.616 -4.276 1.00 0.00 C ATOM 115 C CYS A 9 -17.361 5.674 -3.255 1.00 0.00 C ATOM 116 O CYS A 9 -18.404 5.549 -2.606 1.00 0.00 O ATOM 117 CB CYS A 9 -18.117 4.061 -5.082 1.00 0.00 C ATOM 118 SG CYS A 9 -17.643 3.090 -6.520 1.00 0.00 S ATOM 0 H CYS A 9 -16.784 2.641 -3.565 1.00 0.00 H new ATOM 0 HA CYS A 9 -16.265 5.110 -4.978 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -18.730 3.442 -4.427 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -18.741 4.893 -5.410 1.00 0.00 H new ATOM 121 N GLY A 10 -16.494 6.676 -3.092 1.00 0.00 N ATOM 122 CA GLY A 10 -16.646 7.788 -2.154 1.00 0.00 C ATOM 123 C GLY A 10 -15.335 8.135 -1.474 1.00 0.00 C ATOM 124 O GLY A 10 -14.706 9.136 -1.830 1.00 0.00 O ATOM 0 H GLY A 10 -15.631 6.736 -3.633 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -17.023 8.662 -2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -17.389 7.528 -1.400 1.00 0.00 H new ATOM 128 N LYS A 11 -14.870 7.293 -0.534 1.00 0.00 N ATOM 129 CA LYS A 11 -13.608 7.462 0.211 1.00 0.00 C ATOM 130 C LYS A 11 -12.354 7.479 -0.682 1.00 0.00 C ATOM 131 O LYS A 11 -11.398 8.170 -0.355 1.00 0.00 O ATOM 132 CB LYS A 11 -13.468 6.358 1.285 1.00 0.00 C ATOM 133 CG LYS A 11 -14.624 6.270 2.298 1.00 0.00 C ATOM 134 CD LYS A 11 -14.532 5.066 3.258 1.00 0.00 C ATOM 135 CE LYS A 11 -13.276 5.042 4.149 1.00 0.00 C ATOM 136 NZ LYS A 11 -13.217 6.192 5.090 1.00 0.00 N ATOM 0 H LYS A 11 -15.377 6.450 -0.263 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.668 8.444 0.680 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.375 5.396 0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.540 6.523 1.832 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.648 7.188 2.885 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.566 6.215 1.753 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.414 5.062 3.898 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.561 4.148 2.670 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.256 4.112 4.717 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.388 5.049 3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.353 6.126 5.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.208 7.081 4.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.049 6.174 5.713 1.00 0.00 H new ATOM 142 N HIS A 12 -12.362 6.727 -1.791 1.00 0.00 N ATOM 143 CA HIS A 12 -11.258 6.611 -2.774 1.00 0.00 C ATOM 144 C HIS A 12 -11.765 6.493 -4.229 1.00 0.00 C ATOM 145 O HIS A 12 -11.197 5.777 -5.055 1.00 0.00 O ATOM 146 CB HIS A 12 -10.347 5.444 -2.335 1.00 0.00 C ATOM 147 CG HIS A 12 -9.040 5.359 -3.077 1.00 0.00 C ATOM 148 ND1 HIS A 12 -8.691 4.329 -3.936 1.00 0.00 N ATOM 149 CD2 HIS A 12 -7.984 6.224 -3.014 1.00 0.00 C ATOM 150 CE1 HIS A 12 -7.452 4.574 -4.392 1.00 0.00 C ATOM 151 NE2 HIS A 12 -7.007 5.711 -3.834 1.00 0.00 N ATOM 0 H HIS A 12 -13.168 6.156 -2.045 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.670 7.529 -2.781 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.140 5.543 -1.269 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.888 4.507 -2.469 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.928 7.133 -2.433 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.905 3.959 -5.091 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.090 6.128 -3.993 1.00 0.00 H new ATOM 158 N SER A 13 -12.840 7.218 -4.558 1.00 0.00 N ATOM 159 CA SER A 13 -13.428 7.387 -5.906 1.00 0.00 C ATOM 160 C SER A 13 -13.488 6.132 -6.786 1.00 0.00 C ATOM 161 O SER A 13 -13.126 6.167 -7.965 1.00 0.00 O ATOM 162 CB SER A 13 -12.734 8.563 -6.618 1.00 0.00 C ATOM 163 OG SER A 13 -12.861 9.739 -5.846 1.00 0.00 O ATOM 0 H SER A 13 -13.360 7.738 -3.851 1.00 0.00 H new ATOM 0 HA SER A 13 -14.483 7.607 -5.742 1.00 0.00 H new ATOM 0 HB2 SER A 13 -11.680 8.333 -6.774 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.177 8.715 -7.602 1.00 0.00 H new ATOM 0 HG SER A 13 -12.416 10.481 -6.305 1.00 0.00 H new ATOM 167 N CYS A 14 -13.961 5.027 -6.212 1.00 0.00 N ATOM 168 CA CYS A 14 -14.160 3.701 -6.809 1.00 0.00 C ATOM 169 C CYS A 14 -12.829 2.968 -7.089 1.00 0.00 C ATOM 170 O CYS A 14 -12.431 2.758 -8.239 1.00 0.00 O ATOM 171 CB CYS A 14 -15.108 3.760 -8.026 1.00 0.00 C ATOM 172 SG CYS A 14 -16.781 4.443 -7.764 1.00 0.00 S ATOM 0 H CYS A 14 -14.240 5.034 -5.231 1.00 0.00 H new ATOM 0 HA CYS A 14 -14.666 3.084 -6.066 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.622 4.351 -8.802 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -15.216 2.748 -8.417 1.00 0.00 H new ATOM 175 N THR A 15 -12.182 2.465 -6.030 1.00 0.00 N ATOM 176 CA THR A 15 -11.142 1.410 -6.061 1.00 0.00 C ATOM 177 C THR A 15 -11.662 0.094 -6.681 1.00 0.00 C ATOM 178 O THR A 15 -12.861 -0.071 -6.911 1.00 0.00 O ATOM 179 CB THR A 15 -10.640 1.117 -4.626 1.00 0.00 C ATOM 180 OG1 THR A 15 -10.708 2.254 -3.778 1.00 0.00 O ATOM 181 CG2 THR A 15 -9.196 0.639 -4.554 1.00 0.00 C ATOM 0 H THR A 15 -12.372 2.792 -5.083 1.00 0.00 H new ATOM 0 HA THR A 15 -10.329 1.785 -6.683 1.00 0.00 H new ATOM 0 HB THR A 15 -11.314 0.326 -4.296 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.960 2.855 -3.976 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.924 0.457 -3.514 1.00 0.00 H new ATOM 0 HG22 THR A 15 -9.089 -0.284 -5.124 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.539 1.402 -4.972 1.00 0.00 H new ATOM 189 N VAL A 16 -10.756 -0.858 -6.871 1.00 0.00 N ATOM 190 CA VAL A 16 -11.003 -2.264 -7.237 1.00 0.00 C ATOM 191 C VAL A 16 -10.803 -3.228 -6.040 1.00 0.00 C ATOM 192 O VAL A 16 -10.528 -2.806 -4.912 1.00 0.00 O ATOM 193 CB VAL A 16 -10.061 -2.668 -8.385 1.00 0.00 C ATOM 194 CG1 VAL A 16 -10.430 -1.996 -9.684 1.00 0.00 C ATOM 195 CG2 VAL A 16 -8.596 -2.315 -8.095 1.00 0.00 C ATOM 0 H VAL A 16 -9.760 -0.664 -6.769 1.00 0.00 H new ATOM 0 HA VAL A 16 -12.044 -2.344 -7.552 1.00 0.00 H new ATOM 0 HB VAL A 16 -10.174 -3.749 -8.470 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.738 -2.311 -10.466 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -11.445 -2.277 -9.963 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.373 -0.914 -9.563 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.975 -2.621 -8.936 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.503 -1.239 -7.948 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.268 -2.834 -7.194 1.00 0.00 H new ATOM 205 N ASP A 17 -10.919 -4.538 -6.278 1.00 0.00 N ATOM 206 CA ASP A 17 -10.463 -5.632 -5.412 1.00 0.00 C ATOM 207 C ASP A 17 -8.966 -5.547 -5.020 1.00 0.00 C ATOM 208 O ASP A 17 -8.572 -6.063 -3.973 1.00 0.00 O ATOM 209 CB ASP A 17 -10.776 -6.950 -6.127 1.00 0.00 C ATOM 210 CG ASP A 17 -10.319 -8.199 -5.358 1.00 0.00 C ATOM 211 OD1 ASP A 17 -11.019 -8.611 -4.400 1.00 0.00 O ATOM 212 OD2 ASP A 17 -9.299 -8.804 -5.732 1.00 0.00 O ATOM 0 H ASP A 17 -11.359 -4.885 -7.130 1.00 0.00 H new ATOM 0 HA ASP A 17 -10.995 -5.561 -4.463 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -11.851 -7.013 -6.297 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -10.298 -6.943 -7.106 1.00 0.00 H new ATOM 215 N TRP A 18 -8.139 -4.870 -5.820 1.00 0.00 N ATOM 216 CA TRP A 18 -6.665 -4.940 -5.771 1.00 0.00 C ATOM 217 C TRP A 18 -5.943 -4.180 -4.637 1.00 0.00 C ATOM 218 O TRP A 18 -4.714 -4.032 -4.659 1.00 0.00 O ATOM 219 CB TRP A 18 -6.083 -4.705 -7.187 1.00 0.00 C ATOM 220 CG TRP A 18 -5.511 -3.414 -7.692 1.00 0.00 C ATOM 221 CD1 TRP A 18 -4.718 -3.295 -8.789 1.00 0.00 C ATOM 222 CD2 TRP A 18 -5.594 -2.078 -7.126 1.00 0.00 C ATOM 223 NE1 TRP A 18 -4.305 -1.978 -8.925 1.00 0.00 N ATOM 224 CE2 TRP A 18 -4.751 -1.210 -7.880 1.00 0.00 C ATOM 225 CE3 TRP A 18 -6.302 -1.526 -6.046 1.00 0.00 C ATOM 226 CZ2 TRP A 18 -4.529 0.116 -7.488 1.00 0.00 C ATOM 227 CZ3 TRP A 18 -6.044 -0.230 -5.622 1.00 0.00 C ATOM 228 CH2 TRP A 18 -5.143 0.578 -6.316 1.00 0.00 C ATOM 0 H TRP A 18 -8.480 -4.237 -6.544 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.437 -5.959 -5.457 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -5.294 -5.447 -7.310 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -6.880 -4.968 -7.883 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.450 -4.103 -9.454 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.743 -1.627 -9.701 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.053 -2.115 -5.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.899 0.768 -8.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.545 0.157 -4.747 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.917 1.568 -5.947 1.00 0.00 H new ATOM 237 N GLY A 19 -6.673 -3.698 -3.624 1.00 0.00 N ATOM 238 CA GLY A 19 -6.055 -3.008 -2.484 1.00 0.00 C ATOM 239 C GLY A 19 -5.127 -3.915 -1.659 1.00 0.00 C ATOM 240 O GLY A 19 -4.260 -3.411 -0.943 1.00 0.00 O ATOM 0 H GLY A 19 -7.689 -3.772 -3.570 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.486 -2.153 -2.850 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.839 -2.616 -1.836 1.00 0.00 H new ATOM 244 N THR A 20 -5.203 -5.232 -1.835 1.00 0.00 N ATOM 245 CA THR A 20 -4.185 -6.218 -1.416 1.00 0.00 C ATOM 246 C THR A 20 -2.842 -6.070 -2.153 1.00 0.00 C ATOM 247 O THR A 20 -1.789 -6.111 -1.514 1.00 0.00 O ATOM 248 CB THR A 20 -4.713 -7.652 -1.652 1.00 0.00 C ATOM 249 OG1 THR A 20 -5.157 -7.816 -2.984 1.00 0.00 O ATOM 250 CG2 THR A 20 -5.862 -7.973 -0.706 1.00 0.00 C ATOM 0 H THR A 20 -6.004 -5.669 -2.291 1.00 0.00 H new ATOM 0 HA THR A 20 -4.003 -6.028 -0.358 1.00 0.00 H new ATOM 0 HB THR A 20 -3.886 -8.335 -1.461 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.485 -8.731 -3.109 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.215 -8.987 -0.893 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.518 -7.893 0.325 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.677 -7.269 -0.872 1.00 0.00 H new ATOM 258 N ALA A 21 -2.872 -5.857 -3.471 1.00 0.00 N ATOM 259 CA ALA A 21 -1.708 -5.651 -4.338 1.00 0.00 C ATOM 260 C ALA A 21 -0.918 -4.411 -3.906 1.00 0.00 C ATOM 261 O ALA A 21 0.228 -4.518 -3.470 1.00 0.00 O ATOM 262 CB ALA A 21 -2.181 -5.571 -5.809 1.00 0.00 C ATOM 0 H ALA A 21 -3.751 -5.822 -3.988 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.024 -6.495 -4.247 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.320 -5.418 -6.460 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.681 -6.500 -6.081 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.875 -4.738 -5.923 1.00 0.00 H new ATOM 268 N ILE A 22 -1.547 -3.230 -4.018 1.00 0.00 N ATOM 269 CA ILE A 22 -0.922 -1.962 -3.587 1.00 0.00 C ATOM 270 C ILE A 22 -0.546 -1.967 -2.110 1.00 0.00 C ATOM 271 O ILE A 22 0.537 -1.501 -1.762 1.00 0.00 O ATOM 272 CB ILE A 22 -1.793 -0.738 -3.894 1.00 0.00 C ATOM 273 CG1 ILE A 22 -3.253 -0.880 -3.418 1.00 0.00 C ATOM 274 CG2 ILE A 22 -1.748 -0.438 -5.400 1.00 0.00 C ATOM 275 CD1 ILE A 22 -3.919 0.448 -3.040 1.00 0.00 C ATOM 0 H ILE A 22 -2.486 -3.123 -4.402 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.007 -1.885 -4.174 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.374 0.095 -3.329 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.836 -1.355 -4.206 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.280 -1.546 -2.556 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.368 0.432 -5.616 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.720 -0.235 -5.700 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.124 -1.298 -5.954 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.943 0.262 -2.716 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.361 0.917 -2.229 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.927 1.110 -3.906 1.00 0.00 H new ATOM 285 N GLY A 23 -1.376 -2.571 -1.263 1.00 0.00 N ATOM 286 CA GLY A 23 -1.117 -2.839 0.164 1.00 0.00 C ATOM 287 C GLY A 23 0.236 -3.514 0.403 1.00 0.00 C ATOM 288 O GLY A 23 1.117 -2.952 1.068 1.00 0.00 O ATOM 0 H GLY A 23 -2.293 -2.906 -1.559 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.153 -1.901 0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.910 -3.474 0.560 1.00 0.00 H new ATOM 292 N ASN A 24 0.400 -4.728 -0.147 1.00 0.00 N ATOM 293 CA ASN A 24 1.627 -5.519 -0.044 1.00 0.00 C ATOM 294 C ASN A 24 2.841 -4.823 -0.675 1.00 0.00 C ATOM 295 O ASN A 24 3.882 -4.730 -0.021 1.00 0.00 O ATOM 296 CB ASN A 24 1.396 -6.912 -0.676 1.00 0.00 C ATOM 297 CG ASN A 24 0.711 -7.870 0.287 1.00 0.00 C ATOM 298 OD1 ASN A 24 1.330 -8.535 1.109 1.00 0.00 O ATOM 299 ND2 ASN A 24 -0.593 -8.010 0.207 1.00 0.00 N ATOM 0 H ASN A 24 -0.333 -5.192 -0.685 1.00 0.00 H new ATOM 0 HA ASN A 24 1.861 -5.630 1.015 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.788 -6.806 -1.575 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.353 -7.332 -0.986 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.074 -8.665 0.824 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.124 -7.464 -0.472 1.00 0.00 H new ATOM 304 N ILE A 25 2.743 -4.308 -1.908 1.00 0.00 N ATOM 305 CA ILE A 25 3.798 -3.541 -2.601 1.00 0.00 C ATOM 306 C ILE A 25 4.272 -2.356 -1.749 1.00 0.00 C ATOM 307 O ILE A 25 5.466 -2.254 -1.457 1.00 0.00 O ATOM 308 CB ILE A 25 3.325 -3.114 -4.024 1.00 0.00 C ATOM 309 CG1 ILE A 25 3.085 -4.346 -4.944 1.00 0.00 C ATOM 310 CG2 ILE A 25 4.372 -2.193 -4.685 1.00 0.00 C ATOM 311 CD1 ILE A 25 2.227 -4.057 -6.175 1.00 0.00 C ATOM 0 H ILE A 25 1.901 -4.415 -2.473 1.00 0.00 H new ATOM 0 HA ILE A 25 4.666 -4.186 -2.738 1.00 0.00 H new ATOM 0 HB ILE A 25 2.382 -2.580 -3.902 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.050 -4.733 -5.271 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.608 -5.133 -4.360 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.027 -1.904 -5.678 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.509 -1.301 -4.074 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.321 -2.723 -4.771 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.110 -4.970 -6.760 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.246 -3.700 -5.860 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.711 -3.295 -6.785 1.00 0.00 H new ATOM 321 N GLY A 26 3.347 -1.513 -1.280 1.00 0.00 N ATOM 322 CA GLY A 26 3.637 -0.347 -0.455 1.00 0.00 C ATOM 323 C GLY A 26 4.220 -0.636 0.926 1.00 0.00 C ATOM 324 O GLY A 26 4.906 0.218 1.485 1.00 0.00 O ATOM 0 H GLY A 26 2.352 -1.630 -1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.335 0.292 -0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.716 0.222 -0.328 1.00 0.00 H new ATOM 328 N ASN A 27 4.000 -1.827 1.495 1.00 0.00 N ATOM 329 CA ASN A 27 4.512 -2.199 2.822 1.00 0.00 C ATOM 330 C ASN A 27 5.793 -3.067 2.765 1.00 0.00 C ATOM 331 O ASN A 27 6.592 -3.007 3.703 1.00 0.00 O ATOM 332 CB ASN A 27 3.374 -2.786 3.673 1.00 0.00 C ATOM 333 CG ASN A 27 2.445 -1.678 4.142 1.00 0.00 C ATOM 334 OD1 ASN A 27 2.553 -1.192 5.256 1.00 0.00 O ATOM 335 ND2 ASN A 27 1.577 -1.198 3.288 1.00 0.00 N ATOM 0 H ASN A 27 3.458 -2.565 1.046 1.00 0.00 H new ATOM 0 HA ASN A 27 4.854 -1.296 3.328 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.814 -3.518 3.090 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.787 -3.313 4.533 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.984 -0.411 3.552 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.494 -1.611 2.359 1.00 0.00 H new ATOM 340 N ASN A 28 6.099 -3.725 1.642 1.00 0.00 N ATOM 341 CA ASN A 28 7.455 -4.137 1.276 1.00 0.00 C ATOM 342 C ASN A 28 8.351 -2.909 0.991 1.00 0.00 C ATOM 343 O ASN A 28 9.460 -2.786 1.523 1.00 0.00 O ATOM 344 CB ASN A 28 7.396 -5.088 0.087 1.00 0.00 C ATOM 345 CG ASN A 28 8.759 -5.718 -0.175 1.00 0.00 C ATOM 346 OD1 ASN A 28 9.520 -5.297 -1.024 1.00 0.00 O ATOM 347 ND2 ASN A 28 9.118 -6.749 0.560 1.00 0.00 N ATOM 0 H ASN A 28 5.398 -3.990 0.951 1.00 0.00 H new ATOM 0 HA ASN A 28 7.908 -4.667 2.114 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.660 -5.870 0.278 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.064 -4.548 -0.800 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.028 -7.187 0.414 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.487 -7.110 1.275 1.00 0.00 H new ATOM 352 N ALA A 29 7.816 -1.924 0.254 1.00 0.00 N ATOM 353 CA ALA A 29 8.461 -0.625 0.077 1.00 0.00 C ATOM 354 C ALA A 29 8.729 0.041 1.426 1.00 0.00 C ATOM 355 O ALA A 29 9.806 0.609 1.601 1.00 0.00 O ATOM 356 CB ALA A 29 7.637 0.275 -0.852 1.00 0.00 C ATOM 0 H ALA A 29 6.924 -2.011 -0.234 1.00 0.00 H new ATOM 0 HA ALA A 29 9.427 -0.786 -0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.139 1.236 -0.967 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.538 -0.202 -1.827 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.647 0.432 -0.423 1.00 0.00 H new ATOM 362 N ALA A 30 7.848 -0.088 2.430 1.00 0.00 N ATOM 363 CA ALA A 30 8.070 0.448 3.777 1.00 0.00 C ATOM 364 C ALA A 30 8.889 -0.437 4.743 1.00 0.00 C ATOM 365 O ALA A 30 9.349 0.067 5.771 1.00 0.00 O ATOM 366 CB ALA A 30 6.729 0.835 4.395 1.00 0.00 C ATOM 0 H ALA A 30 6.956 -0.571 2.327 1.00 0.00 H new ATOM 0 HA ALA A 30 8.707 1.321 3.635 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.891 1.234 5.396 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.248 1.593 3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.088 -0.045 4.454 1.00 0.00 H new ATOM 372 N ALA A 31 9.199 -1.697 4.405 1.00 0.00 N ATOM 373 CA ALA A 31 10.396 -2.332 4.979 1.00 0.00 C ATOM 374 C ALA A 31 11.694 -1.696 4.439 1.00 0.00 C ATOM 375 O ALA A 31 12.725 -1.695 5.126 1.00 0.00 O ATOM 376 CB ALA A 31 10.330 -3.823 4.669 1.00 0.00 C ATOM 0 H ALA A 31 8.662 -2.279 3.762 1.00 0.00 H new ATOM 0 HA ALA A 31 10.414 -2.178 6.058 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.207 -4.320 5.084 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.429 -4.247 5.112 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.307 -3.969 3.589 1.00 0.00 H new ATOM 382 N ASN A 32 11.623 -1.109 3.248 1.00 0.00 N ATOM 383 CA ASN A 32 12.674 -0.339 2.577 1.00 0.00 C ATOM 384 C ASN A 32 12.482 1.195 2.685 1.00 0.00 C ATOM 385 O ASN A 32 13.281 1.938 2.109 1.00 0.00 O ATOM 386 CB ASN A 32 12.762 -0.841 1.130 1.00 0.00 C ATOM 387 CG ASN A 32 13.196 -2.293 1.033 1.00 0.00 C ATOM 388 OD1 ASN A 32 14.378 -2.594 0.962 1.00 0.00 O ATOM 389 ND2 ASN A 32 12.280 -3.234 1.002 1.00 0.00 N ATOM 0 H ASN A 32 10.774 -1.160 2.685 1.00 0.00 H new ATOM 0 HA ASN A 32 13.626 -0.506 3.082 1.00 0.00 H new ATOM 0 HB2 ASN A 32 11.790 -0.725 0.651 1.00 0.00 H new ATOM 0 HB3 ASN A 32 13.466 -0.219 0.577 1.00 0.00 H new ATOM 0 HD21 ASN A 32 12.556 -4.212 0.919 1.00 0.00 H new ATOM 0 HD22 ASN A 32 11.292 -2.986 1.061 1.00 0.00 H new ATOM 394 N TRP A 33 11.503 1.723 3.450 1.00 0.00 N ATOM 395 CA TRP A 33 11.206 3.164 3.678 1.00 0.00 C ATOM 396 C TRP A 33 12.454 3.990 3.988 1.00 0.00 C ATOM 397 O TRP A 33 12.651 5.099 3.481 1.00 0.00 O ATOM 398 CB TRP A 33 10.245 3.308 4.874 1.00 0.00 C ATOM 399 CG TRP A 33 8.913 3.982 4.649 1.00 0.00 C ATOM 400 CD1 TRP A 33 8.250 4.669 5.598 1.00 0.00 C ATOM 401 CD2 TRP A 33 8.024 3.948 3.483 1.00 0.00 C ATOM 402 NE1 TRP A 33 7.008 5.030 5.121 1.00 0.00 N ATOM 403 CE2 TRP A 33 6.784 4.537 3.859 1.00 0.00 C ATOM 404 CE3 TRP A 33 8.090 3.404 2.183 1.00 0.00 C ATOM 405 CZ2 TRP A 33 5.645 4.507 3.044 1.00 0.00 C ATOM 406 CZ3 TRP A 33 6.964 3.367 1.345 1.00 0.00 C ATOM 407 CH2 TRP A 33 5.737 3.878 1.793 1.00 0.00 C ATOM 0 H TRP A 33 10.855 1.122 3.959 1.00 0.00 H new ATOM 0 HA TRP A 33 10.767 3.538 2.753 1.00 0.00 H new ATOM 0 HB2 TRP A 33 10.050 2.309 5.265 1.00 0.00 H new ATOM 0 HB3 TRP A 33 10.768 3.859 5.655 1.00 0.00 H new ATOM 0 HD1 TRP A 33 8.632 4.901 6.581 1.00 0.00 H new ATOM 0 HE1 TRP A 33 6.337 5.595 5.642 1.00 0.00 H new ATOM 0 HE3 TRP A 33 9.028 3.007 1.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 4.719 4.957 3.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 7.043 2.945 0.354 1.00 0.00 H new ATOM 0 HH2 TRP A 33 4.858 3.787 1.172 1.00 0.00 H new ATOM 416 N ALA A 34 13.317 3.409 4.825 1.00 0.00 N ATOM 417 CA ALA A 34 14.563 4.004 5.312 1.00 0.00 C ATOM 418 C ALA A 34 15.768 3.757 4.393 1.00 0.00 C ATOM 419 O ALA A 34 16.857 4.272 4.669 1.00 0.00 O ATOM 420 CB ALA A 34 14.811 3.387 6.680 1.00 0.00 C ATOM 0 H ALA A 34 13.160 2.472 5.197 1.00 0.00 H new ATOM 0 HA ALA A 34 14.455 5.088 5.347 1.00 0.00 H new ATOM 0 HB1 ALA A 34 15.732 3.792 7.100 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.977 3.621 7.341 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.903 2.305 6.580 1.00 0.00 H new