USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 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 ALA N :NH3+ -108:sc= 0.0743 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 20:sc= 0.29 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00452 X(o=-0.0045,f=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.441 F(o=-5!,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 26.729 12.263 4.994 1.00 0.00 N ATOM 2 CA ALA A 1 26.208 11.526 3.808 1.00 0.00 C ATOM 3 C ALA A 1 24.847 10.889 4.179 1.00 0.00 C ATOM 4 O ALA A 1 24.643 10.562 5.331 1.00 0.00 O ATOM 5 CB ALA A 1 27.214 10.426 3.432 1.00 0.00 C ATOM 0 H1 ALA A 1 26.657 13.287 4.826 1.00 0.00 H new ATOM 0 H2 ALA A 1 26.170 12.010 5.833 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.725 12.008 5.152 1.00 0.00 H new ATOM 0 HA ALA A 1 26.075 12.202 2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 1 26.846 9.877 2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 1 28.176 10.879 3.193 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.334 9.740 4.271 1.00 0.00 H new ATOM 13 N PRO A 2 23.944 10.713 3.220 1.00 0.00 N ATOM 14 CA PRO A 2 22.635 10.101 3.526 1.00 0.00 C ATOM 15 C PRO A 2 22.849 8.718 4.165 1.00 0.00 C ATOM 16 O PRO A 2 22.349 8.435 5.236 1.00 0.00 O ATOM 17 CB PRO A 2 21.902 10.001 2.155 1.00 0.00 C ATOM 18 CG PRO A 2 22.902 10.496 1.061 1.00 0.00 C ATOM 19 CD PRO A 2 24.132 11.089 1.796 1.00 0.00 C ATOM 0 HA PRO A 2 22.048 10.682 4.237 1.00 0.00 H new ATOM 0 HB2 PRO A 2 21.593 8.975 1.958 1.00 0.00 H new ATOM 0 HB3 PRO A 2 20.999 10.611 2.156 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.202 9.672 0.413 1.00 0.00 H new ATOM 0 HG3 PRO A 2 22.435 11.248 0.425 1.00 0.00 H new ATOM 0 HD2 PRO A 2 25.063 10.683 1.400 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.180 12.171 1.676 1.00 0.00 H new ATOM 27 N GLY A 3 23.589 7.861 3.515 1.00 0.00 N ATOM 28 CA GLY A 3 23.832 6.505 4.083 1.00 0.00 C ATOM 29 C GLY A 3 22.495 5.788 4.282 1.00 0.00 C ATOM 30 O GLY A 3 22.358 4.936 5.137 1.00 0.00 O ATOM 0 H GLY A 3 24.035 8.042 2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 3 24.470 5.928 3.414 1.00 0.00 H new ATOM 0 HA3 GLY A 3 24.358 6.586 5.034 1.00 0.00 H new ATOM 34 N ALA A 4 21.508 6.128 3.500 1.00 0.00 N ATOM 35 CA ALA A 4 20.180 5.468 3.645 1.00 0.00 C ATOM 36 C ALA A 4 20.291 4.001 3.228 1.00 0.00 C ATOM 37 O ALA A 4 21.081 3.647 2.376 1.00 0.00 O ATOM 38 CB ALA A 4 19.160 6.176 2.752 1.00 0.00 C ATOM 0 H ALA A 4 21.564 6.835 2.767 1.00 0.00 H new ATOM 0 HA ALA A 4 19.857 5.526 4.684 1.00 0.00 H new ATOM 0 HB1 ALA A 4 18.188 5.694 2.857 1.00 0.00 H new ATOM 0 HB2 ALA A 4 19.081 7.222 3.049 1.00 0.00 H new ATOM 0 HB3 ALA A 4 19.484 6.117 1.713 1.00 0.00 H new ATOM 44 N LEU A 5 19.493 3.142 3.827 1.00 0.00 N ATOM 45 CA LEU A 5 19.518 1.677 3.489 1.00 0.00 C ATOM 46 C LEU A 5 18.068 1.168 3.347 1.00 0.00 C ATOM 47 O LEU A 5 17.594 0.454 4.210 1.00 0.00 O ATOM 48 CB LEU A 5 20.199 0.896 4.630 1.00 0.00 C ATOM 49 CG LEU A 5 21.615 1.444 4.912 1.00 0.00 C ATOM 50 CD1 LEU A 5 22.140 0.839 6.224 1.00 0.00 C ATOM 51 CD2 LEU A 5 22.579 1.076 3.764 1.00 0.00 C ATOM 0 H LEU A 5 18.816 3.398 4.546 1.00 0.00 H new ATOM 0 HA LEU A 5 20.066 1.530 2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.593 0.964 5.533 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.260 -0.160 4.366 1.00 0.00 H new ATOM 0 HG LEU A 5 21.561 2.530 4.992 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.140 1.223 6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.473 1.111 7.042 1.00 0.00 H new ATOM 0 HD13 LEU A 5 22.180 -0.247 6.134 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.571 1.471 3.981 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.633 -0.008 3.668 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.214 1.505 2.831 1.00 0.00 H new ATOM 63 N PRO A 6 17.388 1.543 2.275 1.00 0.00 N ATOM 64 CA PRO A 6 15.994 1.102 2.072 1.00 0.00 C ATOM 65 C PRO A 6 15.945 -0.431 1.951 1.00 0.00 C ATOM 66 O PRO A 6 16.518 -1.009 1.051 1.00 0.00 O ATOM 67 CB PRO A 6 15.531 1.808 0.764 1.00 0.00 C ATOM 68 CG PRO A 6 16.730 2.672 0.252 1.00 0.00 C ATOM 69 CD PRO A 6 17.929 2.413 1.205 1.00 0.00 C ATOM 0 HA PRO A 6 15.339 1.362 2.904 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.239 1.073 0.014 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.659 2.434 0.953 1.00 0.00 H new ATOM 0 HG2 PRO A 6 16.988 2.402 -0.772 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.466 3.730 0.246 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.752 1.928 0.681 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.317 3.346 1.614 1.00 0.00 H new ATOM 77 N THR A 7 15.257 -1.083 2.858 1.00 0.00 N ATOM 78 CA THR A 7 15.146 -2.581 2.823 1.00 0.00 C ATOM 79 C THR A 7 13.720 -2.981 3.204 1.00 0.00 C ATOM 80 O THR A 7 13.460 -4.100 3.599 1.00 0.00 O ATOM 81 CB THR A 7 16.129 -3.186 3.828 1.00 0.00 C ATOM 82 OG1 THR A 7 15.900 -2.620 5.112 1.00 0.00 O ATOM 83 CG2 THR A 7 17.564 -2.890 3.387 1.00 0.00 C ATOM 0 H THR A 7 14.761 -0.638 3.631 1.00 0.00 H new ATOM 0 HA THR A 7 15.379 -2.947 1.823 1.00 0.00 H new ATOM 0 HB THR A 7 15.982 -4.265 3.874 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.001 -2.230 5.142 1.00 0.00 H new ATOM 0 HG21 THR A 7 18.262 -3.322 4.105 1.00 0.00 H new ATOM 0 HG22 THR A 7 17.739 -3.325 2.403 1.00 0.00 H new ATOM 0 HG23 THR A 7 17.715 -1.812 3.339 1.00 0.00 H new ATOM 91 N TYR A 8 12.793 -2.065 3.090 1.00 0.00 N ATOM 92 CA TYR A 8 11.370 -2.366 3.445 1.00 0.00 C ATOM 93 C TYR A 8 10.460 -1.379 2.695 1.00 0.00 C ATOM 94 O TYR A 8 9.377 -1.051 3.133 1.00 0.00 O ATOM 95 CB TYR A 8 11.186 -2.226 4.976 1.00 0.00 C ATOM 96 CG TYR A 8 12.084 -1.115 5.509 1.00 0.00 C ATOM 97 CD1 TYR A 8 11.841 0.216 5.140 1.00 0.00 C ATOM 98 CD2 TYR A 8 13.160 -1.412 6.365 1.00 0.00 C ATOM 99 CE1 TYR A 8 12.664 1.242 5.622 1.00 0.00 C ATOM 100 CE2 TYR A 8 13.980 -0.384 6.846 1.00 0.00 C ATOM 101 CZ TYR A 8 13.732 0.942 6.474 1.00 0.00 C ATOM 102 OH TYR A 8 14.542 1.954 6.947 1.00 0.00 O ATOM 0 H TYR A 8 12.961 -1.113 2.764 1.00 0.00 H new ATOM 0 HA TYR A 8 11.108 -3.384 3.157 1.00 0.00 H new ATOM 0 HB2 TYR A 8 10.144 -2.005 5.207 1.00 0.00 H new ATOM 0 HB3 TYR A 8 11.428 -3.168 5.468 1.00 0.00 H new ATOM 0 HD1 TYR A 8 11.017 0.451 4.482 1.00 0.00 H new ATOM 0 HD2 TYR A 8 13.354 -2.435 6.652 1.00 0.00 H new ATOM 0 HE1 TYR A 8 12.474 2.266 5.335 1.00 0.00 H new ATOM 0 HE2 TYR A 8 14.804 -0.615 7.505 1.00 0.00 H new ATOM 0 HH TYR A 8 15.235 1.574 7.527 1.00 0.00 H new ATOM 112 N TRP A 9 10.906 -0.901 1.567 1.00 0.00 N ATOM 113 CA TRP A 9 10.097 0.065 0.765 1.00 0.00 C ATOM 114 C TRP A 9 9.002 -0.667 -0.057 1.00 0.00 C ATOM 115 O TRP A 9 7.894 -0.184 -0.124 1.00 0.00 O ATOM 116 CB TRP A 9 11.056 0.856 -0.182 1.00 0.00 C ATOM 117 CG TRP A 9 10.987 2.329 0.097 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.625 2.956 1.107 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.245 3.355 -0.616 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.329 4.307 1.051 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.485 4.600 0.008 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.400 3.327 -1.735 1.00 0.00 C ATOM 123 CZ2 TRP A 9 9.909 5.775 -0.458 1.00 0.00 C ATOM 124 CZ3 TRP A 9 8.814 4.512 -2.211 1.00 0.00 C ATOM 125 CH2 TRP A 9 9.073 5.734 -1.570 1.00 0.00 C ATOM 0 H TRP A 9 11.810 -1.141 1.159 1.00 0.00 H new ATOM 0 HA TRP A 9 9.590 0.755 1.440 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.079 0.504 -0.048 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.787 0.665 -1.221 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.262 2.482 1.839 1.00 0.00 H new ATOM 0 HE1 TRP A 9 11.693 5.000 1.705 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.199 2.390 -2.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.108 6.713 0.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.163 4.483 -3.072 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.623 6.643 -1.940 1.00 0.00 H new ATOM 136 N PRO A 10 9.327 -1.781 -0.692 1.00 0.00 N ATOM 137 CA PRO A 10 8.336 -2.495 -1.528 1.00 0.00 C ATOM 138 C PRO A 10 7.031 -2.758 -0.757 1.00 0.00 C ATOM 139 O PRO A 10 5.955 -2.570 -1.292 1.00 0.00 O ATOM 140 CB PRO A 10 9.058 -3.802 -1.957 1.00 0.00 C ATOM 141 CG PRO A 10 10.573 -3.568 -1.688 1.00 0.00 C ATOM 142 CD PRO A 10 10.664 -2.424 -0.647 1.00 0.00 C ATOM 0 HA PRO A 10 8.022 -1.913 -2.395 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.689 -4.656 -1.388 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.878 -4.019 -3.010 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.044 -4.475 -1.310 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.093 -3.298 -2.607 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.887 -2.808 0.348 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.454 -1.717 -0.900 1.00 0.00 H new ATOM 150 N TRP A 11 7.093 -3.178 0.485 1.00 0.00 N ATOM 151 CA TRP A 11 5.824 -3.421 1.233 1.00 0.00 C ATOM 152 C TRP A 11 5.168 -2.060 1.524 1.00 0.00 C ATOM 153 O TRP A 11 3.963 -1.921 1.512 1.00 0.00 O ATOM 154 CB TRP A 11 6.124 -4.195 2.546 1.00 0.00 C ATOM 155 CG TRP A 11 6.481 -3.242 3.637 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.730 -2.935 4.039 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.578 -2.451 4.445 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.648 -1.990 5.044 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.335 -1.664 5.334 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.180 -2.344 4.488 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.721 -0.794 6.236 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.565 -1.475 5.395 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.333 -0.701 6.266 1.00 0.00 C ATOM 0 H TRP A 11 7.953 -3.360 1.003 1.00 0.00 H new ATOM 0 HA TRP A 11 5.140 -4.030 0.642 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.253 -4.783 2.837 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.942 -4.897 2.384 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.642 -3.357 3.642 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.456 -1.583 5.514 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.575 -2.936 3.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.320 -0.196 6.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.488 -1.402 5.422 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.851 -0.031 6.962 1.00 0.00 H new ATOM 174 N LEU A 12 5.973 -1.062 1.798 1.00 0.00 N ATOM 175 CA LEU A 12 5.427 0.294 2.104 1.00 0.00 C ATOM 176 C LEU A 12 4.801 0.878 0.838 1.00 0.00 C ATOM 177 O LEU A 12 3.671 1.327 0.845 1.00 0.00 O ATOM 178 CB LEU A 12 6.568 1.201 2.600 1.00 0.00 C ATOM 179 CG LEU A 12 6.035 2.590 3.031 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.164 2.483 4.304 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.232 3.517 3.301 1.00 0.00 C ATOM 0 H LEU A 12 6.990 -1.131 1.822 1.00 0.00 H new ATOM 0 HA LEU A 12 4.666 0.225 2.881 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.074 0.726 3.441 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.309 1.322 1.810 1.00 0.00 H new ATOM 0 HG LEU A 12 5.414 2.993 2.231 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.804 3.473 4.583 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.314 1.829 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.759 2.071 5.119 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.870 4.499 3.606 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.847 3.095 4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.828 3.615 2.394 1.00 0.00 H new ATOM 193 N CYS A 13 5.517 0.866 -0.258 1.00 0.00 N ATOM 194 CA CYS A 13 4.950 1.408 -1.530 1.00 0.00 C ATOM 195 C CYS A 13 3.615 0.718 -1.793 1.00 0.00 C ATOM 196 O CYS A 13 2.642 1.338 -2.176 1.00 0.00 O ATOM 197 CB CYS A 13 5.914 1.124 -2.685 1.00 0.00 C ATOM 198 SG CYS A 13 5.256 1.846 -4.209 1.00 0.00 S ATOM 0 H CYS A 13 6.468 0.505 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 13 4.806 2.485 -1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.896 1.543 -2.465 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.047 0.049 -2.807 1.00 0.00 H new ATOM 0 HG CYS A 13 6.074 1.608 -5.191 1.00 0.00 H new ATOM 204 N ALA A 14 3.559 -0.564 -1.558 1.00 0.00 N ATOM 205 CA ALA A 14 2.287 -1.301 -1.756 1.00 0.00 C ATOM 206 C ALA A 14 1.294 -0.839 -0.689 1.00 0.00 C ATOM 207 O ALA A 14 0.125 -0.675 -0.944 1.00 0.00 O ATOM 208 CB ALA A 14 2.537 -2.804 -1.604 1.00 0.00 C ATOM 0 H ALA A 14 4.343 -1.131 -1.237 1.00 0.00 H new ATOM 0 HA ALA A 14 1.890 -1.106 -2.752 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.602 -3.345 -1.750 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.264 -3.129 -2.348 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.923 -3.009 -0.606 1.00 0.00 H new ATOM 214 N ALA A 15 1.762 -0.625 0.509 1.00 0.00 N ATOM 215 CA ALA A 15 0.856 -0.172 1.601 1.00 0.00 C ATOM 216 C ALA A 15 0.228 1.172 1.219 1.00 0.00 C ATOM 217 O ALA A 15 -0.868 1.497 1.630 1.00 0.00 O ATOM 218 CB ALA A 15 1.661 -0.019 2.896 1.00 0.00 C ATOM 0 H ALA A 15 2.738 -0.745 0.780 1.00 0.00 H new ATOM 0 HA ALA A 15 0.065 -0.907 1.751 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.001 0.313 3.698 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.104 -0.978 3.164 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.451 0.717 2.749 1.00 0.00 H new ATOM 224 N ALA A 16 0.922 1.959 0.443 1.00 0.00 N ATOM 225 CA ALA A 16 0.380 3.290 0.038 1.00 0.00 C ATOM 226 C ALA A 16 -0.781 3.108 -0.945 1.00 0.00 C ATOM 227 O ALA A 16 -1.867 3.609 -0.732 1.00 0.00 O ATOM 228 CB ALA A 16 1.489 4.105 -0.631 1.00 0.00 C ATOM 0 H ALA A 16 1.845 1.738 0.070 1.00 0.00 H new ATOM 0 HA ALA A 16 0.018 3.813 0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.097 5.078 -0.928 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.312 4.244 0.070 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.849 3.574 -1.512 1.00 0.00 H new ATOM 234 N GLN A 17 -0.563 2.400 -2.020 1.00 0.00 N ATOM 235 CA GLN A 17 -1.662 2.196 -3.010 1.00 0.00 C ATOM 236 C GLN A 17 -2.743 1.320 -2.383 1.00 0.00 C ATOM 237 O GLN A 17 -3.918 1.607 -2.473 1.00 0.00 O ATOM 238 CB GLN A 17 -1.108 1.511 -4.260 1.00 0.00 C ATOM 239 CG GLN A 17 -0.018 2.386 -4.880 1.00 0.00 C ATOM 240 CD GLN A 17 0.622 1.647 -6.058 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.553 2.099 -7.183 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.245 0.521 -5.843 1.00 0.00 N ATOM 0 H GLN A 17 0.324 1.955 -2.256 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.087 3.160 -3.289 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.701 0.533 -4.002 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.908 1.343 -4.981 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.444 3.331 -5.218 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.739 2.626 -4.133 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.302 0.142 -4.898 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.675 0.019 -6.620 1.00 0.00 H new ATOM 251 N VAL A 18 -2.352 0.260 -1.732 1.00 0.00 N ATOM 252 CA VAL A 18 -3.351 -0.635 -1.079 1.00 0.00 C ATOM 253 C VAL A 18 -4.227 0.210 -0.143 1.00 0.00 C ATOM 254 O VAL A 18 -5.390 -0.076 0.061 1.00 0.00 O ATOM 255 CB VAL A 18 -2.602 -1.738 -0.295 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.575 -2.510 0.617 1.00 0.00 C ATOM 257 CG2 VAL A 18 -1.952 -2.716 -1.291 1.00 0.00 C ATOM 0 H VAL A 18 -1.379 -0.027 -1.623 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.989 -1.113 -1.822 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.837 -1.271 0.325 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.030 -3.282 1.160 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.033 -1.821 1.327 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.352 -2.974 0.010 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.423 -3.495 -0.743 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.724 -3.170 -1.912 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.248 -2.176 -1.924 1.00 0.00 H new ATOM 267 N ALA A 19 -3.680 1.259 0.413 1.00 0.00 N ATOM 268 CA ALA A 19 -4.483 2.131 1.315 1.00 0.00 C ATOM 269 C ALA A 19 -5.475 2.938 0.474 1.00 0.00 C ATOM 270 O ALA A 19 -6.595 3.178 0.878 1.00 0.00 O ATOM 271 CB ALA A 19 -3.554 3.088 2.067 1.00 0.00 C ATOM 0 H ALA A 19 -2.711 1.548 0.280 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.023 1.516 2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.144 3.725 2.726 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.842 2.513 2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.014 3.708 1.352 1.00 0.00 H new ATOM 277 N ALA A 20 -5.070 3.358 -0.699 1.00 0.00 N ATOM 278 CA ALA A 20 -5.991 4.149 -1.568 1.00 0.00 C ATOM 279 C ALA A 20 -7.074 3.227 -2.132 1.00 0.00 C ATOM 280 O ALA A 20 -8.253 3.507 -2.039 1.00 0.00 O ATOM 281 CB ALA A 20 -5.199 4.766 -2.721 1.00 0.00 C ATOM 0 H ALA A 20 -4.144 3.187 -1.090 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.455 4.941 -0.980 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.871 5.344 -3.356 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.425 5.421 -2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.736 3.974 -3.309 1.00 0.00 H new ATOM 287 N LEU A 21 -6.684 2.126 -2.715 1.00 0.00 N ATOM 288 CA LEU A 21 -7.688 1.184 -3.283 1.00 0.00 C ATOM 289 C LEU A 21 -8.589 0.680 -2.145 1.00 0.00 C ATOM 290 O LEU A 21 -9.795 0.743 -2.221 1.00 0.00 O ATOM 291 CB LEU A 21 -6.938 0.008 -3.957 1.00 0.00 C ATOM 292 CG LEU A 21 -7.764 -0.593 -5.110 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.022 -1.806 -5.680 1.00 0.00 C ATOM 294 CD2 LEU A 21 -9.149 -1.026 -4.601 1.00 0.00 C ATOM 0 H LEU A 21 -5.711 1.838 -2.822 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.310 1.678 -4.030 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.978 0.356 -4.337 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.727 -0.764 -3.217 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.896 0.159 -5.888 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.602 -2.236 -6.497 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.046 -1.494 -6.052 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.889 -2.552 -4.897 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.724 -1.449 -5.425 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.031 -1.775 -3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.676 -0.161 -4.198 1.00 0.00 H new ATOM 306 N ALA A 22 -8.006 0.192 -1.085 1.00 0.00 N ATOM 307 CA ALA A 22 -8.825 -0.305 0.056 1.00 0.00 C ATOM 308 C ALA A 22 -9.750 0.813 0.555 1.00 0.00 C ATOM 309 O ALA A 22 -10.859 0.565 0.983 1.00 0.00 O ATOM 310 CB ALA A 22 -7.898 -0.743 1.193 1.00 0.00 C ATOM 0 H ALA A 22 -6.997 0.116 -0.960 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.428 -1.152 -0.273 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.495 -1.107 2.029 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.242 -1.539 0.841 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.296 0.105 1.519 1.00 0.00 H new ATOM 316 N ALA A 23 -9.303 2.039 0.504 1.00 0.00 N ATOM 317 CA ALA A 23 -10.156 3.170 0.980 1.00 0.00 C ATOM 318 C ALA A 23 -11.365 3.331 0.055 1.00 0.00 C ATOM 319 O ALA A 23 -12.494 3.400 0.498 1.00 0.00 O ATOM 320 CB ALA A 23 -9.337 4.462 0.977 1.00 0.00 C ATOM 0 H ALA A 23 -8.384 2.308 0.153 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.502 2.959 1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.958 5.288 1.324 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.479 4.350 1.640 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.989 4.670 -0.035 1.00 0.00 H new ATOM 326 N TRP A 24 -11.139 3.392 -1.227 1.00 0.00 N ATOM 327 CA TRP A 24 -12.266 3.544 -2.181 1.00 0.00 C ATOM 328 C TRP A 24 -13.139 2.292 -2.117 1.00 0.00 C ATOM 329 O TRP A 24 -14.335 2.351 -1.909 1.00 0.00 O ATOM 330 CB TRP A 24 -11.686 3.695 -3.585 1.00 0.00 C ATOM 331 CG TRP A 24 -12.790 3.900 -4.558 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.289 5.092 -4.892 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.534 2.915 -5.314 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.295 4.919 -5.826 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.483 3.583 -6.119 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.467 1.523 -5.378 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.342 2.884 -6.965 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.330 0.808 -6.227 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.266 1.489 -7.021 1.00 0.00 C ATOM 0 H TRP A 24 -10.215 3.343 -1.655 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.868 4.417 -1.931 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.998 4.540 -3.617 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.113 2.807 -3.851 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.960 6.041 -4.496 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.829 5.681 -6.244 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.748 0.992 -4.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.060 3.415 -7.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.273 -0.270 -6.268 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.926 0.937 -7.674 1.00 0.00 H new ATOM 350 N LEU A 25 -12.527 1.162 -2.290 1.00 0.00 N ATOM 351 CA LEU A 25 -13.259 -0.135 -2.244 1.00 0.00 C ATOM 352 C LEU A 25 -14.050 -0.236 -0.938 1.00 0.00 C ATOM 353 O LEU A 25 -15.146 -0.760 -0.907 1.00 0.00 O ATOM 354 CB LEU A 25 -12.224 -1.268 -2.334 1.00 0.00 C ATOM 355 CG LEU A 25 -12.893 -2.671 -2.126 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.301 -3.693 -3.109 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.647 -3.186 -0.694 1.00 0.00 C ATOM 0 H LEU A 25 -11.526 1.076 -2.466 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.962 -0.208 -3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.733 -1.238 -3.307 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.450 -1.117 -1.581 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.963 -2.556 -2.298 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.774 -4.663 -2.954 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.481 -3.361 -4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.228 -3.781 -2.940 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.120 -4.161 -0.572 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.575 -3.278 -0.520 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.072 -2.484 0.023 1.00 0.00 H new ATOM 369 N LEU A 26 -13.512 0.270 0.139 1.00 0.00 N ATOM 370 CA LEU A 26 -14.248 0.209 1.433 1.00 0.00 C ATOM 371 C LEU A 26 -15.565 0.974 1.277 1.00 0.00 C ATOM 372 O LEU A 26 -16.525 0.735 1.983 1.00 0.00 O ATOM 373 CB LEU A 26 -13.384 0.845 2.537 1.00 0.00 C ATOM 374 CG LEU A 26 -14.159 0.965 3.866 1.00 0.00 C ATOM 375 CD1 LEU A 26 -14.714 -0.407 4.302 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.205 1.501 4.942 1.00 0.00 C ATOM 0 H LEU A 26 -12.598 0.721 0.178 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.459 -0.825 1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.488 0.243 2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.053 1.833 2.217 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.000 1.645 3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.257 -0.298 5.241 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.389 -0.787 3.535 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.889 -1.106 4.438 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.738 1.592 5.888 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.368 0.813 5.061 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.830 2.479 4.641 1.00 0.00 H new ATOM 388 N GLY A 27 -15.617 1.892 0.351 1.00 0.00 N ATOM 389 CA GLY A 27 -16.872 2.670 0.143 1.00 0.00 C ATOM 390 C GLY A 27 -17.971 1.731 -0.354 1.00 0.00 C ATOM 391 O GLY A 27 -19.113 1.823 0.051 1.00 0.00 O ATOM 0 H GLY A 27 -14.846 2.137 -0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.178 3.145 1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.704 3.467 -0.581 1.00 0.00 H new ATOM 395 N ARG A 28 -17.633 0.823 -1.228 1.00 0.00 N ATOM 396 CA ARG A 28 -18.653 -0.127 -1.753 1.00 0.00 C ATOM 397 C ARG A 28 -19.157 -1.016 -0.613 1.00 0.00 C ATOM 398 O ARG A 28 -19.814 -0.563 0.302 1.00 0.00 O ATOM 399 CB ARG A 28 -18.025 -1.005 -2.840 1.00 0.00 C ATOM 400 CG ARG A 28 -17.604 -0.152 -4.043 1.00 0.00 C ATOM 401 CD ARG A 28 -17.259 -1.071 -5.232 1.00 0.00 C ATOM 402 NE ARG A 28 -16.530 -2.277 -4.735 1.00 0.00 N ATOM 403 CZ ARG A 28 -16.034 -3.160 -5.575 1.00 0.00 C ATOM 404 NH1 ARG A 28 -16.184 -3.016 -6.867 1.00 0.00 N ATOM 405 NH2 ARG A 28 -15.389 -4.202 -5.118 1.00 0.00 N ATOM 0 H ARG A 28 -16.692 0.698 -1.602 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.486 0.435 -2.175 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.158 -1.529 -2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.738 -1.766 -3.158 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.409 0.529 -4.318 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.742 0.462 -3.783 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -18.170 -1.371 -5.749 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.645 -0.534 -5.954 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.415 -2.418 -3.731 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.691 -2.211 -7.235 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.794 -3.709 -7.506 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.272 -4.329 -4.113 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.003 -4.888 -5.767 1.00 0.00 H new ATOM 419 N ARG A 29 -18.854 -2.281 -0.682 1.00 0.00 N ATOM 420 CA ARG A 29 -19.301 -3.233 0.370 1.00 0.00 C ATOM 421 C ARG A 29 -20.826 -3.189 0.467 1.00 0.00 C ATOM 422 O ARG A 29 -21.395 -3.246 1.539 1.00 0.00 O ATOM 423 CB ARG A 29 -18.668 -2.857 1.717 1.00 0.00 C ATOM 424 CG ARG A 29 -17.169 -2.577 1.526 1.00 0.00 C ATOM 425 CD ARG A 29 -16.459 -3.796 0.897 1.00 0.00 C ATOM 426 NE ARG A 29 -16.670 -3.798 -0.584 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.204 -4.772 -1.330 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.528 -5.761 -0.803 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.409 -4.748 -2.619 1.00 0.00 N ATOM 0 H ARG A 29 -18.308 -2.701 -1.434 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.986 -4.244 0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.162 -1.977 2.129 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -18.808 -3.666 2.434 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.036 -1.704 0.887 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.713 -2.341 2.488 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.393 -3.763 1.121 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.847 -4.718 1.330 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.183 -3.032 -1.020 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.356 -5.783 0.202 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.173 -6.510 -1.397 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.928 -3.976 -3.039 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.050 -5.501 -3.207 1.00 0.00 H new ATOM 443 N ASN A 30 -21.489 -3.089 -0.659 1.00 0.00 N ATOM 444 CA ASN A 30 -22.986 -3.041 -0.673 1.00 0.00 C ATOM 445 C ASN A 30 -23.499 -3.778 -1.913 1.00 0.00 C ATOM 446 O ASN A 30 -24.634 -3.626 -2.315 1.00 0.00 O ATOM 447 CB ASN A 30 -23.452 -1.578 -0.706 1.00 0.00 C ATOM 448 CG ASN A 30 -22.988 -0.906 -2.003 1.00 0.00 C ATOM 449 OD1 ASN A 30 -21.782 -1.129 -2.448 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -23.733 -0.169 -2.617 1.00 0.00 N flip ATOM 0 H ASN A 30 -21.053 -3.038 -1.579 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.380 -3.520 0.224 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -24.539 -1.533 -0.632 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -23.052 -1.041 0.154 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -24.676 0.007 -2.271 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -23.415 0.274 -3.479 1.00 0.00 H new ATOM 457 N LEU A 31 -22.664 -4.578 -2.518 1.00 0.00 N ATOM 458 CA LEU A 31 -23.092 -5.334 -3.730 1.00 0.00 C ATOM 459 C LEU A 31 -24.089 -6.424 -3.322 1.00 0.00 C ATOM 460 O LEU A 31 -24.055 -6.915 -2.212 1.00 0.00 O ATOM 461 CB LEU A 31 -21.864 -5.976 -4.392 1.00 0.00 C ATOM 462 CG LEU A 31 -20.744 -4.938 -4.569 1.00 0.00 C ATOM 463 CD1 LEU A 31 -19.547 -5.610 -5.253 1.00 0.00 C ATOM 464 CD2 LEU A 31 -21.235 -3.754 -5.429 1.00 0.00 C ATOM 0 H LEU A 31 -21.701 -4.741 -2.224 1.00 0.00 H new ATOM 0 HA LEU A 31 -23.568 -4.655 -4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -21.506 -6.805 -3.782 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -22.141 -6.390 -5.362 1.00 0.00 H new ATOM 0 HG LEU A 31 -20.451 -4.557 -3.591 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.746 -4.882 -5.383 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -19.191 -6.434 -4.635 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.852 -5.992 -6.227 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -20.429 -3.029 -5.544 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -21.538 -4.118 -6.411 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -22.085 -3.277 -4.941 1.00 0.00 H new HETATM 476 N NH2 A 32 -24.982 -6.826 -4.184 1.00 0.00 N TER 479 NH2 A 32