USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 194 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 37 LYS NZ :NH3+ -148:sc= 0 (180deg=0) USER MOD Set 1.2: A 38 ASN :FLIP amide:sc= -2.23 F(o=-5.5!,f=-2.2) USER MOD Single : A 6 TYR OH : rot 180:sc= -0.557 USER MOD Single : A 9 THR OG1 : rot -18:sc= 0.152 USER MOD Single : A 10 ASN : amide:sc= -0.0135 X(o=-0.014,f=-0.014) USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= -0.31 (180deg=-1) USER MOD Single : A 16 LYS NZ :NH3+ 163:sc= -0.194 (180deg=-0.59) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.219 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -1.66! C(o=-1.7!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.841 -5.474 -2.930 1.00 0.00 N ATOM 54 CA CYS A 5 10.732 -5.961 -3.826 1.00 0.00 C ATOM 55 C CYS A 5 11.160 -7.241 -4.540 1.00 0.00 C ATOM 56 O CYS A 5 12.272 -7.365 -5.013 1.00 0.00 O ATOM 57 CB CYS A 5 10.454 -4.847 -4.843 1.00 0.00 C ATOM 58 SG CYS A 5 8.860 -5.160 -5.655 1.00 0.00 S ATOM 0 HA CYS A 5 9.835 -6.188 -3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.437 -3.879 -4.343 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.252 -4.809 -5.585 1.00 0.00 H new ATOM 63 N TYR A 6 10.269 -8.187 -4.625 1.00 0.00 N ATOM 64 CA TYR A 6 10.589 -9.470 -5.316 1.00 0.00 C ATOM 65 C TYR A 6 9.384 -9.871 -6.165 1.00 0.00 C ATOM 66 O TYR A 6 8.311 -9.314 -6.015 1.00 0.00 O ATOM 67 CB TYR A 6 10.906 -10.485 -4.201 1.00 0.00 C ATOM 68 CG TYR A 6 9.674 -10.888 -3.440 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.894 -11.947 -3.900 1.00 0.00 C ATOM 70 CD2 TYR A 6 9.332 -10.221 -2.263 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.762 -12.344 -3.185 1.00 0.00 C ATOM 72 CE2 TYR A 6 8.196 -10.613 -1.543 1.00 0.00 C ATOM 73 CZ TYR A 6 7.410 -11.676 -2.005 1.00 0.00 C ATOM 74 OH TYR A 6 6.292 -12.066 -1.298 1.00 0.00 O ATOM 0 H TYR A 6 9.325 -8.128 -4.243 1.00 0.00 H new ATOM 0 HA TYR A 6 11.442 -9.404 -5.991 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.368 -11.370 -4.637 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.632 -10.053 -3.513 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.165 -12.461 -4.810 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.942 -9.404 -1.908 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.158 -13.165 -3.542 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.927 -10.096 -0.633 1.00 0.00 H new ATOM 0 HH TYR A 6 6.192 -11.499 -0.505 1.00 0.00 H new ATOM 84 N GLU A 7 9.538 -10.789 -7.078 1.00 0.00 N ATOM 85 CA GLU A 7 8.374 -11.145 -7.938 1.00 0.00 C ATOM 86 C GLU A 7 8.048 -12.632 -7.848 1.00 0.00 C ATOM 87 O GLU A 7 8.903 -13.462 -7.603 1.00 0.00 O ATOM 88 CB GLU A 7 8.825 -10.766 -9.355 1.00 0.00 C ATOM 89 CG GLU A 7 9.746 -11.820 -9.952 1.00 0.00 C ATOM 90 CD GLU A 7 10.483 -11.231 -11.156 1.00 0.00 C ATOM 91 OE1 GLU A 7 10.901 -10.088 -11.069 1.00 0.00 O ATOM 92 OE2 GLU A 7 10.615 -11.932 -12.146 1.00 0.00 O ATOM 0 H GLU A 7 10.401 -11.300 -7.265 1.00 0.00 H new ATOM 0 HA GLU A 7 7.464 -10.628 -7.634 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.951 -10.642 -9.994 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.340 -9.805 -9.329 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.463 -12.158 -9.203 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.168 -12.692 -10.257 1.00 0.00 H new ATOM 99 N GLY A 8 6.805 -12.964 -8.062 1.00 0.00 N ATOM 100 CA GLY A 8 6.394 -14.393 -8.012 1.00 0.00 C ATOM 101 C GLY A 8 4.905 -14.535 -7.671 1.00 0.00 C ATOM 102 O GLY A 8 4.048 -14.071 -8.396 1.00 0.00 O ATOM 0 H GLY A 8 6.055 -12.305 -8.270 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.595 -14.865 -8.974 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.991 -14.919 -7.267 1.00 0.00 H new ATOM 106 N THR A 9 4.593 -15.214 -6.593 1.00 0.00 N ATOM 107 CA THR A 9 3.168 -15.434 -6.229 1.00 0.00 C ATOM 108 C THR A 9 3.014 -15.677 -4.706 1.00 0.00 C ATOM 109 O THR A 9 2.078 -16.323 -4.277 1.00 0.00 O ATOM 110 CB THR A 9 2.837 -16.718 -6.971 1.00 0.00 C ATOM 111 OG1 THR A 9 3.030 -16.521 -8.365 1.00 0.00 O ATOM 112 CG2 THR A 9 1.387 -17.151 -6.708 1.00 0.00 C ATOM 0 H THR A 9 5.271 -15.625 -5.951 1.00 0.00 H new ATOM 0 HA THR A 9 2.531 -14.585 -6.477 1.00 0.00 H new ATOM 0 HB THR A 9 3.499 -17.505 -6.610 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.050 -15.561 -8.560 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.178 -18.072 -7.252 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.246 -17.319 -5.640 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.707 -16.369 -7.045 1.00 0.00 H new ATOM 120 N ASN A 10 3.941 -15.227 -3.886 1.00 0.00 N ATOM 121 CA ASN A 10 3.836 -15.520 -2.410 1.00 0.00 C ATOM 122 C ASN A 10 2.760 -14.700 -1.704 1.00 0.00 C ATOM 123 O ASN A 10 2.377 -14.994 -0.589 1.00 0.00 O ATOM 124 CB ASN A 10 5.215 -15.204 -1.851 1.00 0.00 C ATOM 125 CG ASN A 10 5.315 -15.724 -0.408 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.467 -16.911 -0.197 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.216 -14.895 0.606 1.00 0.00 N ATOM 0 H ASN A 10 4.754 -14.678 -4.166 1.00 0.00 H new ATOM 0 HA ASN A 10 3.537 -16.555 -2.246 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.984 -15.666 -2.469 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.391 -14.129 -1.874 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.267 -15.249 1.561 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.088 -13.897 0.438 1.00 0.00 H new ATOM 134 N CYS A 11 2.249 -13.714 -2.347 1.00 0.00 N ATOM 135 CA CYS A 11 1.160 -12.896 -1.728 1.00 0.00 C ATOM 136 C CYS A 11 -0.042 -12.900 -2.626 1.00 0.00 C ATOM 137 O CYS A 11 -0.857 -11.997 -2.607 1.00 0.00 O ATOM 138 CB CYS A 11 1.724 -11.485 -1.557 1.00 0.00 C ATOM 139 SG CYS A 11 2.804 -11.418 -0.101 1.00 0.00 S ATOM 0 H CYS A 11 2.530 -13.423 -3.284 1.00 0.00 H new ATOM 0 HA CYS A 11 0.844 -13.295 -0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.283 -11.198 -2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.909 -10.770 -1.448 1.00 0.00 H new ATOM 144 N GLY A 12 -0.162 -13.914 -3.416 1.00 0.00 N ATOM 145 CA GLY A 12 -1.320 -13.972 -4.318 1.00 0.00 C ATOM 146 C GLY A 12 -1.136 -12.944 -5.434 1.00 0.00 C ATOM 147 O GLY A 12 -2.072 -12.567 -6.111 1.00 0.00 O ATOM 0 H GLY A 12 0.487 -14.699 -3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.418 -14.972 -4.740 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.237 -13.768 -3.766 1.00 0.00 H new ATOM 151 N LYS A 13 0.070 -12.472 -5.609 1.00 0.00 N ATOM 152 CA LYS A 13 0.339 -11.452 -6.651 1.00 0.00 C ATOM 153 C LYS A 13 0.654 -12.111 -7.982 1.00 0.00 C ATOM 154 O LYS A 13 1.652 -11.851 -8.620 1.00 0.00 O ATOM 155 CB LYS A 13 1.518 -10.675 -6.108 1.00 0.00 C ATOM 156 CG LYS A 13 2.816 -11.472 -6.269 1.00 0.00 C ATOM 157 CD LYS A 13 3.885 -10.902 -5.348 1.00 0.00 C ATOM 158 CE LYS A 13 5.264 -11.132 -5.960 1.00 0.00 C ATOM 159 NZ LYS A 13 5.773 -12.363 -5.296 1.00 0.00 N ATOM 0 H LYS A 13 0.885 -12.756 -5.066 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.517 -10.806 -6.848 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.604 -9.723 -6.631 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.355 -10.447 -5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.641 -12.522 -6.033 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.154 -11.430 -7.304 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.717 -9.836 -5.195 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.827 -11.377 -4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.201 -11.262 -7.040 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.924 -10.283 -5.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.607 -12.714 -5.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.036 -12.144 -4.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.031 -13.092 -5.301 1.00 0.00 H new ATOM 173 N VAL A 14 -0.226 -12.949 -8.403 1.00 0.00 N ATOM 174 CA VAL A 14 -0.045 -13.637 -9.714 1.00 0.00 C ATOM 175 C VAL A 14 -0.142 -12.590 -10.832 1.00 0.00 C ATOM 176 O VAL A 14 -1.206 -12.076 -11.114 1.00 0.00 O ATOM 177 CB VAL A 14 -1.200 -14.648 -9.794 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.345 -15.176 -11.228 1.00 0.00 C ATOM 179 CG2 VAL A 14 -0.932 -15.829 -8.849 1.00 0.00 C ATOM 0 H VAL A 14 -1.077 -13.198 -7.899 1.00 0.00 H new ATOM 0 HA VAL A 14 0.918 -14.137 -9.815 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.120 -14.144 -9.498 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.166 -15.891 -11.271 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.552 -14.345 -11.903 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.420 -15.667 -11.530 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.756 -16.540 -8.913 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.004 -16.322 -9.137 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.846 -15.464 -7.826 1.00 0.00 H new ATOM 189 N GLY A 15 0.958 -12.261 -11.466 1.00 0.00 N ATOM 190 CA GLY A 15 0.901 -11.234 -12.556 1.00 0.00 C ATOM 191 C GLY A 15 1.393 -9.876 -12.029 1.00 0.00 C ATOM 192 O GLY A 15 1.824 -9.034 -12.792 1.00 0.00 O ATOM 0 H GLY A 15 1.881 -12.652 -11.280 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.517 -11.551 -13.398 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.120 -11.141 -12.926 1.00 0.00 H new ATOM 196 N LYS A 16 1.355 -9.657 -10.733 1.00 0.00 N ATOM 197 CA LYS A 16 1.847 -8.354 -10.188 1.00 0.00 C ATOM 198 C LYS A 16 3.108 -8.616 -9.337 1.00 0.00 C ATOM 199 O LYS A 16 3.866 -9.514 -9.649 1.00 0.00 O ATOM 200 CB LYS A 16 0.702 -7.773 -9.367 1.00 0.00 C ATOM 201 CG LYS A 16 -0.580 -7.683 -10.215 1.00 0.00 C ATOM 202 CD LYS A 16 -1.720 -7.088 -9.376 1.00 0.00 C ATOM 203 CE LYS A 16 -2.726 -8.187 -9.023 1.00 0.00 C ATOM 204 NZ LYS A 16 -2.013 -9.070 -8.058 1.00 0.00 N ATOM 0 H LYS A 16 1.008 -10.318 -10.038 1.00 0.00 H new ATOM 0 HA LYS A 16 2.130 -7.646 -10.967 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.522 -8.396 -8.491 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.974 -6.782 -9.003 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.402 -7.064 -11.094 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.859 -8.674 -10.574 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.320 -6.641 -8.466 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.216 -6.292 -9.931 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.629 -7.767 -8.580 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.033 -8.740 -9.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.703 -9.664 -7.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.343 -9.677 -8.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.494 -8.486 -7.372 1.00 0.00 H new ATOM 218 N TYR A 17 3.376 -7.867 -8.277 1.00 0.00 N ATOM 219 CA TYR A 17 4.621 -8.155 -7.491 1.00 0.00 C ATOM 220 C TYR A 17 4.393 -7.861 -5.988 1.00 0.00 C ATOM 221 O TYR A 17 3.322 -7.420 -5.605 1.00 0.00 O ATOM 222 CB TYR A 17 5.697 -7.256 -8.087 1.00 0.00 C ATOM 223 CG TYR A 17 5.685 -7.362 -9.596 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.849 -6.558 -10.382 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.527 -8.286 -10.202 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.867 -6.693 -11.778 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.550 -8.423 -11.585 1.00 0.00 C ATOM 228 CZ TYR A 17 5.720 -7.626 -12.379 1.00 0.00 C ATOM 229 OH TYR A 17 5.740 -7.761 -13.753 1.00 0.00 O ATOM 0 H TYR A 17 2.803 -7.095 -7.936 1.00 0.00 H new ATOM 0 HA TYR A 17 4.913 -9.203 -7.551 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.526 -6.222 -7.786 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.676 -7.543 -7.702 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.194 -5.838 -9.915 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.170 -8.904 -9.593 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.223 -6.078 -12.389 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.208 -9.144 -12.046 1.00 0.00 H new ATOM 0 HH TYR A 17 6.388 -8.452 -14.004 1.00 0.00 H new ATOM 239 N CYS A 18 5.368 -8.118 -5.118 1.00 0.00 N ATOM 240 CA CYS A 18 5.140 -7.871 -3.659 1.00 0.00 C ATOM 241 C CYS A 18 6.360 -7.211 -3.016 1.00 0.00 C ATOM 242 O CYS A 18 7.449 -7.243 -3.546 1.00 0.00 O ATOM 243 CB CYS A 18 4.925 -9.270 -3.055 1.00 0.00 C ATOM 244 SG CYS A 18 3.285 -9.880 -3.493 1.00 0.00 S ATOM 0 H CYS A 18 6.290 -8.481 -5.362 1.00 0.00 H new ATOM 0 HA CYS A 18 4.296 -7.202 -3.491 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.688 -9.956 -3.423 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.030 -9.228 -1.971 1.00 0.00 H new ATOM 249 N CYS A 19 6.176 -6.623 -1.867 1.00 0.00 N ATOM 250 CA CYS A 19 7.304 -5.969 -1.161 1.00 0.00 C ATOM 251 C CYS A 19 7.274 -6.316 0.335 1.00 0.00 C ATOM 252 O CYS A 19 6.413 -5.861 1.079 1.00 0.00 O ATOM 253 CB CYS A 19 7.118 -4.467 -1.396 1.00 0.00 C ATOM 254 SG CYS A 19 5.376 -4.021 -1.218 1.00 0.00 S ATOM 0 H CYS A 19 5.279 -6.569 -1.384 1.00 0.00 H new ATOM 0 HA CYS A 19 8.272 -6.306 -1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.720 -3.902 -0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.469 -4.201 -2.393 1.00 0.00 H new ATOM 353 N CYS A 26 4.179 -8.594 3.637 1.00 0.00 N ATOM 354 CA CYS A 26 3.511 -9.031 2.361 1.00 0.00 C ATOM 355 C CYS A 26 2.625 -7.907 1.791 1.00 0.00 C ATOM 356 O CYS A 26 1.414 -7.970 1.876 1.00 0.00 O ATOM 357 CB CYS A 26 2.638 -10.247 2.741 1.00 0.00 C ATOM 358 SG CYS A 26 1.575 -10.693 1.340 1.00 0.00 S ATOM 0 HA CYS A 26 4.247 -9.277 1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.271 -11.091 3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.028 -10.011 3.613 1.00 0.00 H new ATOM 363 N VAL A 27 3.208 -6.884 1.197 1.00 0.00 N ATOM 364 CA VAL A 27 2.355 -5.792 0.623 1.00 0.00 C ATOM 365 C VAL A 27 2.535 -5.794 -0.892 1.00 0.00 C ATOM 366 O VAL A 27 3.595 -5.509 -1.394 1.00 0.00 O ATOM 367 CB VAL A 27 2.886 -4.495 1.225 1.00 0.00 C ATOM 368 CG1 VAL A 27 2.068 -3.326 0.678 1.00 0.00 C ATOM 369 CG2 VAL A 27 2.750 -4.549 2.747 1.00 0.00 C ATOM 0 H VAL A 27 4.215 -6.761 1.088 1.00 0.00 H new ATOM 0 HA VAL A 27 1.295 -5.916 0.844 1.00 0.00 H new ATOM 0 HB VAL A 27 3.936 -4.365 0.963 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.439 -2.393 1.102 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.160 -3.294 -0.408 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.020 -3.457 0.949 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.129 -3.623 3.179 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.700 -4.671 3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.324 -5.391 3.134 1.00 0.00 H new ATOM 379 N CYS A 28 1.518 -6.161 -1.623 1.00 0.00 N ATOM 380 CA CYS A 28 1.678 -6.250 -3.104 1.00 0.00 C ATOM 381 C CYS A 28 0.802 -5.266 -3.866 1.00 0.00 C ATOM 382 O CYS A 28 -0.159 -4.726 -3.358 1.00 0.00 O ATOM 383 CB CYS A 28 1.248 -7.682 -3.426 1.00 0.00 C ATOM 384 SG CYS A 28 2.060 -8.828 -2.294 1.00 0.00 S ATOM 0 H CYS A 28 0.593 -6.401 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 28 2.698 -6.007 -3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.165 -7.775 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.508 -7.927 -4.456 1.00 0.00 H new ATOM 389 N TYR A 29 1.154 -5.044 -5.107 1.00 0.00 N ATOM 390 CA TYR A 29 0.389 -4.114 -5.962 1.00 0.00 C ATOM 391 C TYR A 29 0.499 -4.559 -7.413 1.00 0.00 C ATOM 392 O TYR A 29 1.231 -5.473 -7.724 1.00 0.00 O ATOM 393 CB TYR A 29 1.086 -2.789 -5.849 1.00 0.00 C ATOM 394 CG TYR A 29 1.087 -2.291 -4.448 1.00 0.00 C ATOM 395 CD1 TYR A 29 2.059 -2.736 -3.568 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.145 -1.349 -4.054 1.00 0.00 C ATOM 397 CE1 TYR A 29 2.097 -2.238 -2.270 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.169 -0.847 -2.757 1.00 0.00 C ATOM 399 CZ TYR A 29 1.150 -1.289 -1.857 1.00 0.00 C ATOM 400 OH TYR A 29 1.183 -0.793 -0.570 1.00 0.00 O ATOM 0 H TYR A 29 1.955 -5.481 -5.563 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.659 -4.075 -5.665 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.113 -2.886 -6.203 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.594 -2.062 -6.494 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.786 -3.468 -3.889 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.604 -1.007 -4.753 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.854 -2.581 -1.581 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.565 -0.119 -2.444 1.00 0.00 H new ATOM 0 HH TYR A 29 0.458 -0.145 -0.451 1.00 0.00 H new ATOM 410 N ASP A 30 -0.192 -3.909 -8.307 1.00 0.00 N ATOM 411 CA ASP A 30 -0.087 -4.299 -9.735 1.00 0.00 C ATOM 412 C ASP A 30 1.148 -3.687 -10.405 1.00 0.00 C ATOM 413 O ASP A 30 1.828 -4.342 -11.172 1.00 0.00 O ATOM 414 CB ASP A 30 -1.378 -3.815 -10.381 1.00 0.00 C ATOM 415 CG ASP A 30 -1.315 -2.307 -10.648 1.00 0.00 C ATOM 416 OD1 ASP A 30 -1.196 -1.561 -9.691 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.386 -1.927 -11.805 1.00 0.00 O ATOM 0 H ASP A 30 -0.820 -3.130 -8.110 1.00 0.00 H new ATOM 0 HA ASP A 30 0.037 -5.376 -9.846 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.545 -4.349 -11.317 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.223 -4.040 -9.730 1.00 0.00 H new ATOM 422 N SER A 31 1.450 -2.450 -10.126 1.00 0.00 N ATOM 423 CA SER A 31 2.657 -1.828 -10.763 1.00 0.00 C ATOM 424 C SER A 31 3.904 -2.242 -9.982 1.00 0.00 C ATOM 425 O SER A 31 4.035 -1.884 -8.834 1.00 0.00 O ATOM 426 CB SER A 31 2.432 -0.325 -10.693 1.00 0.00 C ATOM 427 OG SER A 31 1.071 -0.039 -10.987 1.00 0.00 O ATOM 0 H SER A 31 0.925 -1.845 -9.494 1.00 0.00 H new ATOM 0 HA SER A 31 2.801 -2.146 -11.796 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.687 0.047 -9.701 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.084 0.185 -11.402 1.00 0.00 H new ATOM 0 HG SER A 31 0.923 0.929 -10.941 1.00 0.00 H new ATOM 433 N LYS A 32 4.834 -2.987 -10.557 1.00 0.00 N ATOM 434 CA LYS A 32 6.046 -3.360 -9.755 1.00 0.00 C ATOM 435 C LYS A 32 6.577 -2.052 -9.142 1.00 0.00 C ATOM 436 O LYS A 32 7.031 -2.002 -8.015 1.00 0.00 O ATOM 437 CB LYS A 32 7.046 -4.021 -10.748 1.00 0.00 C ATOM 438 CG LYS A 32 7.785 -2.972 -11.593 1.00 0.00 C ATOM 439 CD LYS A 32 9.043 -3.613 -12.214 1.00 0.00 C ATOM 440 CE LYS A 32 8.630 -4.439 -13.447 1.00 0.00 C ATOM 441 NZ LYS A 32 9.887 -4.614 -14.226 1.00 0.00 N ATOM 0 H LYS A 32 4.806 -3.340 -11.514 1.00 0.00 H new ATOM 0 HA LYS A 32 5.858 -4.065 -8.945 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.770 -4.617 -10.192 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.508 -4.704 -11.405 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.130 -2.594 -12.378 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.065 -2.120 -10.973 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.757 -2.840 -12.501 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.540 -4.251 -11.483 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.208 -5.401 -13.156 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.870 -3.922 -14.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.690 -5.168 -15.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.262 -3.682 -14.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.589 -5.115 -13.644 1.00 0.00 H new ATOM 455 N ALA A 33 6.455 -0.972 -9.877 1.00 0.00 N ATOM 456 CA ALA A 33 6.860 0.340 -9.351 1.00 0.00 C ATOM 457 C ALA A 33 6.068 0.632 -8.085 1.00 0.00 C ATOM 458 O ALA A 33 6.626 1.036 -7.104 1.00 0.00 O ATOM 459 CB ALA A 33 6.491 1.344 -10.443 1.00 0.00 C ATOM 0 H ALA A 33 6.086 -0.959 -10.828 1.00 0.00 H new ATOM 0 HA ALA A 33 7.921 0.385 -9.105 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.764 2.349 -10.121 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.027 1.098 -11.360 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.418 1.302 -10.628 1.00 0.00 H new ATOM 465 N ILE A 34 4.764 0.416 -8.077 1.00 0.00 N ATOM 466 CA ILE A 34 4.005 0.681 -6.845 1.00 0.00 C ATOM 467 C ILE A 34 4.584 -0.144 -5.711 1.00 0.00 C ATOM 468 O ILE A 34 4.513 0.206 -4.555 1.00 0.00 O ATOM 469 CB ILE A 34 2.596 0.311 -7.194 1.00 0.00 C ATOM 470 CG1 ILE A 34 1.983 1.455 -8.000 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.785 0.101 -5.918 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.471 1.318 -7.972 1.00 0.00 C ATOM 0 H ILE A 34 4.218 0.073 -8.867 1.00 0.00 H new ATOM 0 HA ILE A 34 4.051 1.714 -6.501 1.00 0.00 H new ATOM 0 HB ILE A 34 2.587 -0.611 -7.776 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.283 2.415 -7.580 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.345 1.429 -9.028 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.761 -0.168 -6.178 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.233 -0.700 -5.330 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.781 1.021 -5.334 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.021 2.129 -8.544 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.184 0.362 -8.411 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.121 1.364 -6.941 1.00 0.00 H new ATOM 484 N CYS A 35 5.195 -1.221 -6.057 1.00 0.00 N ATOM 485 CA CYS A 35 5.843 -2.065 -5.007 1.00 0.00 C ATOM 486 C CYS A 35 6.910 -1.199 -4.354 1.00 0.00 C ATOM 487 O CYS A 35 6.778 -0.798 -3.229 1.00 0.00 O ATOM 488 CB CYS A 35 6.492 -3.265 -5.714 1.00 0.00 C ATOM 489 SG CYS A 35 7.489 -4.198 -4.518 1.00 0.00 S ATOM 0 H CYS A 35 5.282 -1.565 -7.013 1.00 0.00 H new ATOM 0 HA CYS A 35 5.138 -2.425 -4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.724 -3.907 -6.144 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.118 -2.922 -6.538 1.00 0.00 H new ATOM 494 N ASN A 36 7.949 -0.862 -5.064 1.00 0.00 N ATOM 495 CA ASN A 36 8.994 0.030 -4.450 1.00 0.00 C ATOM 496 C ASN A 36 8.355 1.336 -3.919 1.00 0.00 C ATOM 497 O ASN A 36 8.556 1.732 -2.788 1.00 0.00 O ATOM 498 CB ASN A 36 9.979 0.340 -5.598 1.00 0.00 C ATOM 499 CG ASN A 36 11.087 1.275 -5.096 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.835 2.179 -4.324 1.00 0.00 O ATOM 501 ND2 ASN A 36 12.313 1.097 -5.507 1.00 0.00 N ATOM 0 H ASN A 36 8.126 -1.154 -6.025 1.00 0.00 H new ATOM 0 HA ASN A 36 9.487 -0.444 -3.601 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.415 -0.585 -5.975 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.448 0.804 -6.429 1.00 0.00 H new ATOM 0 HD21 ASN A 36 13.055 1.715 -5.180 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.529 0.339 -6.155 1.00 0.00 H new ATOM 508 N LYS A 37 7.625 2.013 -4.759 1.00 0.00 N ATOM 509 CA LYS A 37 6.982 3.319 -4.403 1.00 0.00 C ATOM 510 C LYS A 37 5.958 3.246 -3.255 1.00 0.00 C ATOM 511 O LYS A 37 6.234 3.640 -2.141 1.00 0.00 O ATOM 512 CB LYS A 37 6.283 3.738 -5.696 1.00 0.00 C ATOM 513 CG LYS A 37 5.883 5.220 -5.639 1.00 0.00 C ATOM 514 CD LYS A 37 4.641 5.399 -4.758 1.00 0.00 C ATOM 515 CE LYS A 37 3.695 6.426 -5.393 1.00 0.00 C ATOM 516 NZ LYS A 37 2.879 6.945 -4.260 1.00 0.00 N ATOM 0 H LYS A 37 7.438 1.707 -5.714 1.00 0.00 H new ATOM 0 HA LYS A 37 7.734 4.018 -4.036 1.00 0.00 H new ATOM 0 HB2 LYS A 37 6.944 3.567 -6.545 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.397 3.122 -5.853 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.708 5.812 -5.242 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.681 5.589 -6.645 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.128 4.444 -4.638 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.935 5.730 -3.762 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.251 7.227 -5.880 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.066 5.966 -6.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.928 7.191 -4.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.804 6.215 -3.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.334 7.792 -3.864 1.00 0.00 H new ATOM 530 N ASN A 38 4.757 2.804 -3.543 1.00 0.00 N ATOM 531 CA ASN A 38 3.687 2.763 -2.533 1.00 0.00 C ATOM 532 C ASN A 38 4.016 1.865 -1.366 1.00 0.00 C ATOM 533 O ASN A 38 3.597 2.106 -0.250 1.00 0.00 O ATOM 534 CB ASN A 38 2.518 2.239 -3.317 1.00 0.00 C ATOM 535 CG ASN A 38 1.915 3.367 -4.144 1.00 0.00 C ATOM 536 OD1 ASN A 38 2.211 3.442 -5.405 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 1.209 4.212 -3.629 1.00 0.00 N flip ATOM 0 H ASN A 38 4.481 2.464 -4.464 1.00 0.00 H new ATOM 0 HA ASN A 38 3.510 3.735 -2.072 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.839 1.427 -3.969 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.768 1.828 -2.641 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.979 4.149 -2.637 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.847 4.984 -4.189 1.00 0.00 H new ATOM 544 N CYS A 39 4.735 0.825 -1.608 1.00 0.00 N ATOM 545 CA CYS A 39 5.058 -0.102 -0.470 1.00 0.00 C ATOM 546 C CYS A 39 5.658 0.661 0.717 1.00 0.00 C ATOM 547 O CYS A 39 5.503 0.266 1.857 1.00 0.00 O ATOM 548 CB CYS A 39 6.076 -1.098 -0.995 1.00 0.00 C ATOM 549 SG CYS A 39 5.261 -2.231 -2.146 1.00 0.00 S ATOM 0 H CYS A 39 5.115 0.564 -2.518 1.00 0.00 H new ATOM 0 HA CYS A 39 4.151 -0.593 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.890 -0.574 -1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.517 -1.655 -0.169 1.00 0.00 H new