USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -146:sc= 0.0394 (180deg=0) USER MOD Single : A 4 SER OG : rot 150:sc= -0.868 USER MOD Single : A 7 LYS NZ :NH3+ 160:sc= -0.0907 (180deg=-0.74) USER MOD Single : A 8 HIS : no HD1:sc= -0.533 X(o=-0.53,f=-0.13) USER MOD Single : A 11 HIS : no HD1:sc= -3.31! C(o=-3.3!,f=-4.4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.686 X(o=-0.69,f=-1.1) USER MOD Single : A 18 HIS : no HD1:sc= -2.05 X(o=-2,f=-2.2) USER MOD Single : A 22 ASN : amide:sc= -0.135 X(o=-0.13,f=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 57.899 14.568 6.137 1.00 0.00 N ATOM 2 CA GLY A 1 58.319 14.856 4.779 1.00 0.00 C ATOM 3 C GLY A 1 59.818 14.715 4.608 1.00 0.00 C ATOM 4 O GLY A 1 60.466 13.957 5.329 1.00 0.00 O ATOM 0 H1 GLY A 1 56.962 14.117 6.122 1.00 0.00 H new ATOM 0 H2 GLY A 1 58.585 13.926 6.584 1.00 0.00 H new ATOM 0 H3 GLY A 1 57.849 15.454 6.680 1.00 0.00 H new ATOM 0 HA2 GLY A 1 57.810 14.181 4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 1 58.017 15.869 4.513 1.00 0.00 H new ATOM 10 N TRP A 2 60.371 15.448 3.646 1.00 0.00 N ATOM 11 CA TRP A 2 61.807 15.395 3.388 1.00 0.00 C ATOM 12 C TRP A 2 62.234 16.562 2.504 1.00 0.00 C ATOM 13 O TRP A 2 62.861 17.512 2.973 1.00 0.00 O ATOM 14 CB TRP A 2 62.167 14.074 2.704 1.00 0.00 C ATOM 15 CG TRP A 2 63.654 13.947 2.611 1.00 0.00 C ATOM 16 CD1 TRP A 2 64.502 13.949 3.668 1.00 0.00 C ATOM 17 CD2 TRP A 2 64.482 13.797 1.422 1.00 0.00 C ATOM 18 NE1 TRP A 2 65.800 13.811 3.204 1.00 0.00 N ATOM 19 CE2 TRP A 2 65.844 13.713 1.829 1.00 0.00 C ATOM 20 CE3 TRP A 2 64.189 13.725 0.035 1.00 0.00 C ATOM 21 CZ2 TRP A 2 66.882 13.564 0.892 1.00 0.00 C ATOM 22 CZ3 TRP A 2 65.231 13.576 -0.911 1.00 0.00 C ATOM 23 CH2 TRP A 2 66.575 13.495 -0.482 1.00 0.00 C ATOM 0 H TRP A 2 59.852 16.081 3.037 1.00 0.00 H new ATOM 0 HA TRP A 2 62.332 15.464 4.341 1.00 0.00 H new ATOM 0 HB2 TRP A 2 61.755 13.237 3.267 1.00 0.00 H new ATOM 0 HB3 TRP A 2 61.726 14.036 1.708 1.00 0.00 H new ATOM 0 HD1 TRP A 2 64.213 14.043 4.704 1.00 0.00 H new ATOM 0 HE1 TRP A 2 66.623 13.785 3.806 1.00 0.00 H new ATOM 0 HE3 TRP A 2 63.164 13.784 -0.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 67.908 13.503 1.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 64.998 13.524 -1.964 1.00 0.00 H new ATOM 0 HH2 TRP A 2 67.367 13.380 -1.207 1.00 0.00 H new ATOM 34 N GLY A 3 61.891 16.485 1.222 1.00 0.00 N ATOM 35 CA GLY A 3 62.243 17.537 0.287 1.00 0.00 C ATOM 36 C GLY A 3 61.828 17.198 -1.131 1.00 0.00 C ATOM 37 O GLY A 3 61.992 18.004 -2.047 1.00 0.00 O ATOM 0 H GLY A 3 61.373 15.708 0.813 1.00 0.00 H new ATOM 0 HA2 GLY A 3 61.765 18.468 0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 3 63.319 17.706 0.319 1.00 0.00 H new ATOM 41 N SER A 4 61.287 15.998 -1.313 1.00 0.00 N ATOM 42 CA SER A 4 60.850 15.560 -2.634 1.00 0.00 C ATOM 43 C SER A 4 59.874 16.567 -3.238 1.00 0.00 C ATOM 44 O SER A 4 59.437 17.501 -2.565 1.00 0.00 O ATOM 45 CB SER A 4 60.178 14.191 -2.536 1.00 0.00 C ATOM 46 OG SER A 4 59.820 13.750 -3.840 1.00 0.00 O ATOM 0 H SER A 4 61.141 15.316 -0.569 1.00 0.00 H new ATOM 0 HA SER A 4 61.726 15.488 -3.279 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.853 13.474 -2.070 1.00 0.00 H new ATOM 0 HB3 SER A 4 59.292 14.252 -1.904 1.00 0.00 H new ATOM 0 HG SER A 4 59.849 12.771 -3.874 1.00 0.00 H new ATOM 52 N ILE A 5 59.538 16.368 -4.509 1.00 0.00 N ATOM 53 CA ILE A 5 58.612 17.265 -5.197 1.00 0.00 C ATOM 54 C ILE A 5 57.176 16.990 -4.755 1.00 0.00 C ATOM 55 O ILE A 5 56.382 16.428 -5.509 1.00 0.00 O ATOM 56 CB ILE A 5 58.703 17.076 -6.730 1.00 0.00 C ATOM 57 CG1 ILE A 5 60.185 17.069 -7.177 1.00 0.00 C ATOM 58 CG2 ILE A 5 57.916 18.190 -7.449 1.00 0.00 C ATOM 59 CD1 ILE A 5 60.965 18.233 -6.547 1.00 0.00 C ATOM 0 H ILE A 5 59.889 15.600 -5.081 1.00 0.00 H new ATOM 0 HA ILE A 5 58.888 18.287 -4.940 1.00 0.00 H new ATOM 0 HB ILE A 5 58.260 16.117 -6.999 1.00 0.00 H new ATOM 0 HG12 ILE A 5 60.648 16.123 -6.894 1.00 0.00 H new ATOM 0 HG13 ILE A 5 60.239 17.138 -8.263 1.00 0.00 H new ATOM 0 HG21 ILE A 5 57.987 18.048 -8.527 1.00 0.00 H new ATOM 0 HG22 ILE A 5 56.870 18.150 -7.145 1.00 0.00 H new ATOM 0 HG23 ILE A 5 58.334 19.161 -7.183 1.00 0.00 H new ATOM 0 HD11 ILE A 5 62.002 18.199 -6.881 1.00 0.00 H new ATOM 0 HD12 ILE A 5 60.516 19.179 -6.851 1.00 0.00 H new ATOM 0 HD13 ILE A 5 60.931 18.148 -5.461 1.00 0.00 H new ATOM 71 N PHE A 6 56.851 17.389 -3.530 1.00 0.00 N ATOM 72 CA PHE A 6 55.509 17.180 -3.000 1.00 0.00 C ATOM 73 C PHE A 6 55.093 15.720 -3.161 1.00 0.00 C ATOM 74 O PHE A 6 53.911 15.388 -3.074 1.00 0.00 O ATOM 75 CB PHE A 6 54.509 18.079 -3.730 1.00 0.00 C ATOM 76 CG PHE A 6 54.931 19.523 -3.585 1.00 0.00 C ATOM 77 CD1 PHE A 6 55.693 20.145 -4.599 1.00 0.00 C ATOM 78 CD2 PHE A 6 54.564 20.252 -2.433 1.00 0.00 C ATOM 79 CE1 PHE A 6 56.086 21.494 -4.461 1.00 0.00 C ATOM 80 CE2 PHE A 6 54.957 21.601 -2.294 1.00 0.00 C ATOM 81 CZ PHE A 6 55.718 22.222 -3.308 1.00 0.00 C ATOM 0 H PHE A 6 57.493 17.856 -2.890 1.00 0.00 H new ATOM 0 HA PHE A 6 55.515 17.433 -1.940 1.00 0.00 H new ATOM 0 HB2 PHE A 6 54.461 17.807 -4.784 1.00 0.00 H new ATOM 0 HB3 PHE A 6 53.509 17.938 -3.319 1.00 0.00 H new ATOM 0 HD1 PHE A 6 55.975 19.588 -5.480 1.00 0.00 H new ATOM 0 HD2 PHE A 6 53.982 19.777 -1.657 1.00 0.00 H new ATOM 0 HE1 PHE A 6 56.668 21.969 -5.237 1.00 0.00 H new ATOM 0 HE2 PHE A 6 54.676 22.158 -1.412 1.00 0.00 H new ATOM 0 HZ PHE A 6 56.019 23.254 -3.202 1.00 0.00 H new ATOM 91 N LYS A 7 56.074 14.855 -3.398 1.00 0.00 N ATOM 92 CA LYS A 7 55.801 13.434 -3.573 1.00 0.00 C ATOM 93 C LYS A 7 55.334 12.814 -2.260 1.00 0.00 C ATOM 94 O LYS A 7 54.178 12.412 -2.127 1.00 0.00 O ATOM 95 CB LYS A 7 57.069 12.718 -4.063 1.00 0.00 C ATOM 96 CG LYS A 7 56.731 11.292 -4.560 1.00 0.00 C ATOM 97 CD LYS A 7 56.234 11.323 -6.016 1.00 0.00 C ATOM 98 CE LYS A 7 56.158 9.893 -6.556 1.00 0.00 C ATOM 99 NZ LYS A 7 55.539 9.006 -5.531 1.00 0.00 N ATOM 0 H LYS A 7 57.058 15.111 -3.473 1.00 0.00 H new ATOM 0 HA LYS A 7 55.010 13.319 -4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.528 13.291 -4.869 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.798 12.664 -3.255 1.00 0.00 H new ATOM 0 HG2 LYS A 7 57.614 10.658 -4.486 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.967 10.851 -3.920 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.253 11.796 -6.067 1.00 0.00 H new ATOM 0 HD3 LYS A 7 56.908 11.920 -6.630 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.571 9.871 -7.474 1.00 0.00 H new ATOM 0 HE3 LYS A 7 57.156 9.534 -6.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.179 8.145 -5.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 56.252 8.747 -4.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.754 9.506 -5.068 1.00 0.00 H new ATOM 113 N HIS A 8 56.242 12.740 -1.290 1.00 0.00 N ATOM 114 CA HIS A 8 55.917 12.167 0.014 1.00 0.00 C ATOM 115 C HIS A 8 55.150 13.172 0.867 1.00 0.00 C ATOM 116 O HIS A 8 55.697 13.743 1.812 1.00 0.00 O ATOM 117 CB HIS A 8 57.205 11.761 0.735 1.00 0.00 C ATOM 118 CG HIS A 8 56.866 10.969 1.969 1.00 0.00 C ATOM 119 ND1 HIS A 8 57.843 10.474 2.819 1.00 0.00 N ATOM 120 CD2 HIS A 8 55.666 10.578 2.508 1.00 0.00 C ATOM 121 CE1 HIS A 8 57.218 9.818 3.814 1.00 0.00 C ATOM 122 NE2 HIS A 8 55.891 9.851 3.674 1.00 0.00 N ATOM 0 H HIS A 8 57.204 13.068 -1.381 1.00 0.00 H new ATOM 0 HA HIS A 8 55.290 11.289 -0.140 1.00 0.00 H new ATOM 0 HB2 HIS A 8 57.833 11.167 0.071 1.00 0.00 H new ATOM 0 HB3 HIS A 8 57.777 12.648 1.006 1.00 0.00 H new ATOM 0 HD2 HIS A 8 54.695 10.800 2.091 1.00 0.00 H new ATOM 0 HE1 HIS A 8 57.729 9.324 4.628 1.00 0.00 H new ATOM 0 HE2 HIS A 8 55.192 9.434 4.289 1.00 0.00 H new ATOM 130 N GLY A 9 53.882 13.388 0.528 1.00 0.00 N ATOM 131 CA GLY A 9 53.059 14.324 1.270 1.00 0.00 C ATOM 132 C GLY A 9 51.628 14.353 0.766 1.00 0.00 C ATOM 133 O GLY A 9 50.684 14.215 1.543 1.00 0.00 O ATOM 0 H GLY A 9 53.409 12.929 -0.251 1.00 0.00 H new ATOM 0 HA2 GLY A 9 53.065 14.053 2.326 1.00 0.00 H new ATOM 0 HA3 GLY A 9 53.489 15.323 1.195 1.00 0.00 H new ATOM 137 N ARG A 10 51.468 14.531 -0.546 1.00 0.00 N ATOM 138 CA ARG A 10 50.138 14.577 -1.165 1.00 0.00 C ATOM 139 C ARG A 10 49.805 13.236 -1.798 1.00 0.00 C ATOM 140 O ARG A 10 48.715 13.043 -2.337 1.00 0.00 O ATOM 141 CB ARG A 10 50.096 15.670 -2.236 1.00 0.00 C ATOM 142 CG ARG A 10 50.660 16.972 -1.664 1.00 0.00 C ATOM 143 CD ARG A 10 50.536 18.081 -2.710 1.00 0.00 C ATOM 144 NE ARG A 10 51.031 19.365 -2.137 1.00 0.00 N ATOM 145 CZ ARG A 10 51.210 20.400 -2.912 1.00 0.00 C ATOM 146 NH1 ARG A 10 50.682 21.550 -2.597 1.00 0.00 N ATOM 147 NH2 ARG A 10 51.916 20.282 -4.003 1.00 0.00 N ATOM 0 H ARG A 10 52.241 14.646 -1.202 1.00 0.00 H new ATOM 0 HA ARG A 10 49.403 14.799 -0.391 1.00 0.00 H new ATOM 0 HB2 ARG A 10 50.675 15.362 -3.107 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.071 15.823 -2.573 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.120 17.249 -0.759 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.704 16.837 -1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.111 17.822 -3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.497 18.187 -3.022 1.00 0.00 H new ATOM 0 HE ARG A 10 51.230 19.435 -1.139 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.129 21.641 -1.745 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.822 22.359 -3.203 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.327 19.382 -4.249 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.057 21.090 -4.609 1.00 0.00 H new ATOM 161 N HIS A 11 50.751 12.308 -1.720 1.00 0.00 N ATOM 162 CA HIS A 11 50.558 10.974 -2.278 1.00 0.00 C ATOM 163 C HIS A 11 51.376 9.971 -1.522 1.00 0.00 C ATOM 164 O HIS A 11 52.470 10.274 -1.052 1.00 0.00 O ATOM 165 CB HIS A 11 50.914 10.951 -3.765 1.00 0.00 C ATOM 166 CG HIS A 11 50.170 12.049 -4.473 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.699 13.321 -4.627 1.00 0.00 N ATOM 168 CD2 HIS A 11 48.934 12.083 -5.072 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.793 14.060 -5.292 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.699 13.354 -5.587 1.00 0.00 N ATOM 0 H HIS A 11 51.658 12.454 -1.277 1.00 0.00 H new ATOM 0 HA HIS A 11 49.506 10.708 -2.179 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.988 11.082 -3.895 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.656 9.984 -4.197 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.249 11.250 -5.134 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.933 15.098 -5.555 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.869 13.677 -6.084 1.00 0.00 H new ATOM 178 N ALA A 12 50.773 8.788 -1.390 1.00 0.00 N ATOM 179 CA ALA A 12 51.327 7.653 -0.657 1.00 0.00 C ATOM 180 C ALA A 12 51.273 7.933 0.813 1.00 0.00 C ATOM 181 O ALA A 12 50.902 7.080 1.615 1.00 0.00 O ATOM 182 CB ALA A 12 52.688 7.498 -0.962 1.00 0.00 C ATOM 0 H ALA A 12 49.861 8.590 -1.802 1.00 0.00 H new ATOM 0 HA ALA A 12 50.752 6.768 -0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.090 6.649 -0.410 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.804 7.323 -2.032 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.229 8.402 -0.682 1.00 0.00 H new ATOM 188 N ALA A 13 51.404 9.239 1.130 1.00 0.00 N ATOM 189 CA ALA A 13 51.040 9.615 2.442 1.00 0.00 C ATOM 190 C ALA A 13 49.570 9.214 2.306 1.00 0.00 C ATOM 191 O ALA A 13 48.740 9.319 3.208 1.00 0.00 O ATOM 192 CB ALA A 13 51.211 11.111 2.678 1.00 0.00 C ATOM 0 H ALA A 13 51.740 9.981 0.516 1.00 0.00 H new ATOM 0 HA ALA A 13 51.605 9.182 3.267 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.919 11.354 3.700 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.254 11.387 2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.582 11.664 1.980 1.00 0.00 H new ATOM 198 N LYS A 14 49.355 8.659 1.046 1.00 0.00 N ATOM 199 CA LYS A 14 48.077 8.109 0.598 1.00 0.00 C ATOM 200 C LYS A 14 48.174 6.616 0.324 1.00 0.00 C ATOM 201 O LYS A 14 49.166 5.990 0.626 1.00 0.00 O ATOM 202 CB LYS A 14 47.786 8.764 -0.737 1.00 0.00 C ATOM 203 CG LYS A 14 46.306 8.596 -1.190 1.00 0.00 C ATOM 204 CD LYS A 14 45.803 9.881 -1.864 1.00 0.00 C ATOM 205 CE LYS A 14 44.405 9.643 -2.436 1.00 0.00 C ATOM 206 NZ LYS A 14 43.966 10.850 -3.192 1.00 0.00 N ATOM 0 H LYS A 14 50.088 8.598 0.339 1.00 0.00 H new ATOM 0 HA LYS A 14 47.321 8.284 1.363 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.022 9.826 -0.673 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.442 8.337 -1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.224 7.758 -1.883 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.680 8.360 -0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.778 10.697 -1.142 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.487 10.179 -2.659 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.412 8.772 -3.092 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.702 9.430 -1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.015 10.689 -3.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.944 11.671 -2.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.632 11.034 -3.969 1.00 0.00 H new ATOM 220 N HIS A 15 47.117 6.085 -0.305 1.00 0.00 N ATOM 221 CA HIS A 15 47.036 4.672 -0.694 1.00 0.00 C ATOM 222 C HIS A 15 47.742 3.770 0.303 1.00 0.00 C ATOM 223 O HIS A 15 48.091 2.635 -0.018 1.00 0.00 O ATOM 224 CB HIS A 15 47.657 4.480 -2.078 1.00 0.00 C ATOM 225 CG HIS A 15 47.038 5.452 -3.044 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.674 5.483 -3.290 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.585 6.435 -3.833 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.448 6.454 -4.193 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.578 7.065 -4.558 1.00 0.00 N ATOM 0 H HIS A 15 46.291 6.626 -0.559 1.00 0.00 H new ATOM 0 HA HIS A 15 45.982 4.395 -0.713 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.735 4.635 -2.030 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.497 3.458 -2.421 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.635 6.681 -3.883 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.471 6.709 -4.576 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.681 7.830 -5.225 1.00 0.00 H new ATOM 237 N ILE A 16 47.941 4.289 1.503 1.00 0.00 N ATOM 238 CA ILE A 16 48.596 3.564 2.556 1.00 0.00 C ATOM 239 C ILE A 16 48.780 4.455 3.726 1.00 0.00 C ATOM 240 O ILE A 16 48.425 4.132 4.859 1.00 0.00 O ATOM 241 CB ILE A 16 49.944 2.910 2.107 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.774 2.471 3.351 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.783 3.902 1.252 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.676 1.275 3.007 1.00 0.00 C ATOM 0 H ILE A 16 47.648 5.230 1.766 1.00 0.00 H new ATOM 0 HA ILE A 16 47.953 2.730 2.836 1.00 0.00 H new ATOM 0 HB ILE A 16 49.707 2.035 1.502 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.384 3.304 3.700 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.102 2.204 4.167 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.716 3.425 0.952 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.218 4.185 0.364 1.00 0.00 H new ATOM 0 HG23 ILE A 16 51.004 4.792 1.840 1.00 0.00 H new ATOM 0 HD11 ILE A 16 52.247 0.984 3.889 1.00 0.00 H new ATOM 0 HD12 ILE A 16 51.060 0.437 2.681 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.362 1.555 2.207 1.00 0.00 H new ATOM 256 N GLY A 17 49.229 5.604 3.414 1.00 0.00 N ATOM 257 CA GLY A 17 49.353 6.624 4.407 1.00 0.00 C ATOM 258 C GLY A 17 47.949 7.095 4.677 1.00 0.00 C ATOM 259 O GLY A 17 47.671 7.762 5.673 1.00 0.00 O ATOM 0 H GLY A 17 49.522 5.877 2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.818 6.235 5.313 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.980 7.442 4.053 1.00 0.00 H new ATOM 263 N HIS A 18 47.036 6.693 3.761 1.00 0.00 N ATOM 264 CA HIS A 18 45.618 7.034 3.895 1.00 0.00 C ATOM 265 C HIS A 18 44.888 5.927 4.664 1.00 0.00 C ATOM 266 O HIS A 18 44.070 6.219 5.537 1.00 0.00 O ATOM 267 CB HIS A 18 44.970 7.223 2.493 1.00 0.00 C ATOM 268 CG HIS A 18 44.849 8.691 2.146 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.922 9.156 1.226 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.530 9.802 2.585 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.068 10.490 1.140 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.034 10.936 1.947 1.00 0.00 N ATOM 0 H HIS A 18 47.262 6.139 2.935 1.00 0.00 H new ATOM 0 HA HIS A 18 45.533 7.970 4.446 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.572 6.716 1.739 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.984 6.760 2.479 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.328 9.796 3.313 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.476 11.124 0.496 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.342 11.900 2.070 1.00 0.00 H new ATOM 280 N ALA A 19 45.170 4.658 4.339 1.00 0.00 N ATOM 281 CA ALA A 19 44.487 3.560 5.034 1.00 0.00 C ATOM 282 C ALA A 19 45.082 2.201 4.690 1.00 0.00 C ATOM 283 O ALA A 19 44.342 1.241 4.477 1.00 0.00 O ATOM 284 CB ALA A 19 43.014 3.553 4.646 1.00 0.00 C ATOM 0 H ALA A 19 45.841 4.373 3.626 1.00 0.00 H new ATOM 0 HA ALA A 19 44.612 3.727 6.104 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.506 2.738 5.161 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.559 4.502 4.930 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.922 3.414 3.569 1.00 0.00 H new ATOM 290 N ALA A 20 46.400 2.113 4.620 1.00 0.00 N ATOM 291 CA ALA A 20 47.042 0.848 4.283 1.00 0.00 C ATOM 292 C ALA A 20 46.768 0.480 2.821 1.00 0.00 C ATOM 293 O ALA A 20 47.487 -0.331 2.237 1.00 0.00 O ATOM 294 CB ALA A 20 46.551 -0.260 5.219 1.00 0.00 C ATOM 0 H ALA A 20 47.041 2.889 4.789 1.00 0.00 H new ATOM 0 HA ALA A 20 48.119 0.958 4.411 1.00 0.00 H new ATOM 0 HB1 ALA A 20 47.038 -1.200 4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.794 -0.000 6.249 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.471 -0.370 5.118 1.00 0.00 H new ATOM 300 N VAL A 21 45.727 1.084 2.227 1.00 0.00 N ATOM 301 CA VAL A 21 45.378 0.807 0.831 1.00 0.00 C ATOM 302 C VAL A 21 44.762 2.041 0.177 1.00 0.00 C ATOM 303 O VAL A 21 44.938 2.261 -1.019 1.00 0.00 O ATOM 304 CB VAL A 21 44.364 -0.349 0.733 1.00 0.00 C ATOM 305 CG1 VAL A 21 44.189 -0.749 -0.734 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.874 -1.553 1.528 1.00 0.00 C ATOM 0 H VAL A 21 45.119 1.761 2.689 1.00 0.00 H new ATOM 0 HA VAL A 21 46.298 0.531 0.316 1.00 0.00 H new ATOM 0 HB VAL A 21 43.407 -0.024 1.142 1.00 0.00 H new ATOM 0 HG11 VAL A 21 43.472 -1.567 -0.805 1.00 0.00 H new ATOM 0 HG12 VAL A 21 43.822 0.105 -1.303 1.00 0.00 H new ATOM 0 HG13 VAL A 21 45.148 -1.071 -1.140 1.00 0.00 H new ATOM 0 HG21 VAL A 21 44.154 -2.368 1.456 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.832 -1.878 1.122 1.00 0.00 H new ATOM 0 HG23 VAL A 21 45.000 -1.272 2.573 1.00 0.00 H new ATOM 316 N ASN A 22 44.039 2.832 0.981 1.00 0.00 N ATOM 317 CA ASN A 22 43.371 4.059 0.512 1.00 0.00 C ATOM 318 C ASN A 22 42.191 4.371 1.438 1.00 0.00 C ATOM 319 O ASN A 22 42.022 5.503 1.887 1.00 0.00 O ATOM 320 CB ASN A 22 42.883 3.911 -0.953 1.00 0.00 C ATOM 321 CG ASN A 22 41.753 4.906 -1.265 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.006 6.031 -1.646 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.511 4.532 -1.115 1.00 0.00 N ATOM 0 H ASN A 22 43.899 2.642 1.973 1.00 0.00 H new ATOM 0 HA ASN A 22 44.087 4.880 0.537 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.716 4.077 -1.635 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.532 2.893 -1.121 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.754 5.185 -1.318 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.298 3.587 -0.795 1.00 0.00 H new ATOM 330 N HIS A 23 41.381 3.352 1.712 1.00 0.00 N ATOM 331 CA HIS A 23 40.219 3.517 2.579 1.00 0.00 C ATOM 332 C HIS A 23 39.580 2.162 2.870 1.00 0.00 C ATOM 333 O HIS A 23 38.786 1.656 2.077 1.00 0.00 O ATOM 334 CB HIS A 23 39.195 4.440 1.909 1.00 0.00 C ATOM 335 CG HIS A 23 37.982 4.579 2.789 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.077 4.837 4.146 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.639 4.497 2.516 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.826 4.900 4.636 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.911 4.700 3.685 1.00 0.00 N ATOM 0 H HIS A 23 41.507 2.408 1.348 1.00 0.00 H new ATOM 0 HA HIS A 23 40.544 3.963 3.519 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.638 5.419 1.728 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.907 4.036 0.939 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.212 4.304 1.543 1.00 0.00 H new ATOM 0 HE1 HIS A 23 36.590 5.089 5.673 1.00 0.00 H new ATOM 0 HE2 HIS A 23 34.897 4.697 3.792 1.00 0.00 H new ATOM 347 N TYR A 24 39.933 1.581 4.012 1.00 0.00 N ATOM 348 CA TYR A 24 39.392 0.283 4.401 1.00 0.00 C ATOM 349 C TYR A 24 39.634 0.032 5.885 1.00 0.00 C ATOM 350 O TYR A 24 39.275 -1.021 6.413 1.00 0.00 O ATOM 351 CB TYR A 24 40.050 -0.827 3.577 1.00 0.00 C ATOM 352 CG TYR A 24 39.327 -2.132 3.814 1.00 0.00 C ATOM 353 CD1 TYR A 24 39.819 -3.054 4.765 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.157 -2.432 3.081 1.00 0.00 C ATOM 355 CE1 TYR A 24 39.142 -4.273 4.983 1.00 0.00 C ATOM 356 CE2 TYR A 24 37.480 -3.652 3.299 1.00 0.00 C ATOM 357 CZ TYR A 24 37.972 -4.573 4.250 1.00 0.00 C ATOM 358 OH TYR A 24 37.400 -5.824 4.352 1.00 0.00 O ATOM 0 H TYR A 24 40.588 1.986 4.681 1.00 0.00 H new ATOM 0 HA TYR A 24 38.318 0.283 4.212 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.023 -0.572 2.518 1.00 0.00 H new ATOM 0 HB3 TYR A 24 41.100 -0.926 3.854 1.00 0.00 H new ATOM 0 HD1 TYR A 24 40.714 -2.826 5.325 1.00 0.00 H new ATOM 0 HD2 TYR A 24 37.780 -1.728 2.354 1.00 0.00 H new ATOM 0 HE1 TYR A 24 39.518 -4.977 5.710 1.00 0.00 H new ATOM 0 HE2 TYR A 24 36.586 -3.881 2.738 1.00 0.00 H new ATOM 0 HH TYR A 24 36.602 -5.866 3.785 1.00 0.00 H new ATOM 368 N LEU A 25 40.244 1.007 6.552 1.00 0.00 N ATOM 369 CA LEU A 25 40.530 0.882 7.976 1.00 0.00 C ATOM 370 C LEU A 25 39.233 0.955 8.783 1.00 0.00 C ATOM 371 O LEU A 25 38.298 1.664 8.410 1.00 0.00 O ATOM 372 CB LEU A 25 41.496 2.002 8.410 1.00 0.00 C ATOM 373 CG LEU A 25 42.289 1.586 9.660 1.00 0.00 C ATOM 374 CD1 LEU A 25 43.253 2.713 10.040 1.00 0.00 C ATOM 375 CD2 LEU A 25 41.327 1.308 10.829 1.00 0.00 C ATOM 0 H LEU A 25 40.548 1.886 6.133 1.00 0.00 H new ATOM 0 HA LEU A 25 40.999 -0.084 8.164 1.00 0.00 H new ATOM 0 HB2 LEU A 25 42.185 2.230 7.596 1.00 0.00 H new ATOM 0 HB3 LEU A 25 40.934 2.913 8.617 1.00 0.00 H new ATOM 0 HG LEU A 25 42.851 0.677 9.446 1.00 0.00 H new ATOM 0 HD11 LEU A 25 43.819 2.425 10.926 1.00 0.00 H new ATOM 0 HD12 LEU A 25 43.941 2.897 9.215 1.00 0.00 H new ATOM 0 HD13 LEU A 25 42.687 3.620 10.250 1.00 0.00 H new ATOM 0 HD21 LEU A 25 41.899 1.014 11.709 1.00 0.00 H new ATOM 0 HD22 LEU A 25 40.755 2.209 11.052 1.00 0.00 H new ATOM 0 HD23 LEU A 25 40.644 0.504 10.555 1.00 0.00 H new TER 387 LEU A 25