USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 250 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 5 GLN : amide:sc= 1.04 K(o=2.5,f=0.44) USER MOD Set 1.2: A 15 GLN : amide:sc= 1.51 K(o=2.5,f=-0.59) USER MOD Single : A 8 THR OG1 : rot 170:sc= 0.0224 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 176:sc= 0.466 USER MOD Single : B 105 HIS : no HE2:sc= 1.06 K(o=1.1,f=-3.2!) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HE2:sc= 0.276 K(o=0.28,f=-1.5) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 15.699 21.735 8.058 1.00 0.00 N ATOM 11 CA ILE A 2 16.360 20.880 7.058 1.00 0.00 C ATOM 12 C ILE A 2 17.327 21.707 6.200 1.00 0.00 C ATOM 13 O ILE A 2 18.534 21.472 6.236 1.00 0.00 O ATOM 14 CB ILE A 2 15.321 20.065 6.233 1.00 0.00 C ATOM 15 CG1 ILE A 2 15.980 19.418 4.995 1.00 0.00 C ATOM 16 CG2 ILE A 2 14.063 20.854 5.810 1.00 0.00 C ATOM 17 CD1 ILE A 2 15.121 18.382 4.265 1.00 0.00 C ATOM 0 HA ILE A 2 16.968 20.134 7.570 1.00 0.00 H new ATOM 0 HB ILE A 2 14.971 19.293 6.918 1.00 0.00 H new ATOM 0 HG12 ILE A 2 16.246 20.207 4.291 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.910 18.941 5.306 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.400 20.203 5.241 1.00 0.00 H new ATOM 0 HG22 ILE A 2 13.544 21.214 6.698 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.356 21.703 5.192 1.00 0.00 H new ATOM 0 HD11 ILE A 2 15.673 17.988 3.412 1.00 0.00 H new ATOM 0 HD12 ILE A 2 14.876 17.567 4.947 1.00 0.00 H new ATOM 0 HD13 ILE A 2 14.202 18.852 3.916 1.00 0.00 H new ATOM 29 N VAL A 3 16.840 22.722 5.477 1.00 0.00 N ATOM 30 CA VAL A 3 17.691 23.612 4.660 1.00 0.00 C ATOM 31 C VAL A 3 18.549 24.482 5.580 1.00 0.00 C ATOM 32 O VAL A 3 19.760 24.578 5.416 1.00 0.00 O ATOM 33 CB VAL A 3 16.849 24.476 3.701 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.731 25.373 2.827 1.00 0.00 C ATOM 35 CG2 VAL A 3 16.011 23.614 2.747 1.00 0.00 C ATOM 0 H VAL A 3 15.848 22.954 5.438 1.00 0.00 H new ATOM 0 HA VAL A 3 18.345 22.998 4.040 1.00 0.00 H new ATOM 0 HB VAL A 3 16.203 25.078 4.340 1.00 0.00 H new ATOM 0 HG11 VAL A 3 17.102 25.967 2.164 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.317 26.037 3.462 1.00 0.00 H new ATOM 0 HG13 VAL A 3 18.402 24.754 2.232 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.432 24.260 2.087 1.00 0.00 H new ATOM 0 HG22 VAL A 3 16.671 22.984 2.151 1.00 0.00 H new ATOM 0 HG23 VAL A 3 15.334 22.985 3.325 1.00 0.00 H new ATOM 45 N GLU A 4 17.951 25.011 6.638 1.00 0.00 N ATOM 46 CA GLU A 4 18.624 25.780 7.693 1.00 0.00 C ATOM 47 C GLU A 4 19.425 24.915 8.696 1.00 0.00 C ATOM 48 O GLU A 4 19.756 25.366 9.794 1.00 0.00 O ATOM 49 CB GLU A 4 17.645 26.774 8.336 1.00 0.00 C ATOM 50 CG GLU A 4 16.483 26.140 9.116 1.00 0.00 C ATOM 51 CD GLU A 4 15.336 25.675 8.198 1.00 0.00 C ATOM 52 OE1 GLU A 4 15.396 24.519 7.709 1.00 0.00 O ATOM 53 OE2 GLU A 4 14.379 26.453 7.965 1.00 0.00 O ATOM 0 H GLU A 4 16.948 24.917 6.798 1.00 0.00 H new ATOM 0 HA GLU A 4 19.409 26.371 7.220 1.00 0.00 H new ATOM 0 HB2 GLU A 4 18.203 27.423 9.011 1.00 0.00 H new ATOM 0 HB3 GLU A 4 17.231 27.409 7.553 1.00 0.00 H new ATOM 0 HG2 GLU A 4 16.855 25.289 9.686 1.00 0.00 H new ATOM 0 HG3 GLU A 4 16.097 26.862 9.836 1.00 0.00 H new ATOM 60 N GLN A 5 19.751 23.675 8.307 1.00 0.00 N ATOM 61 CA GLN A 5 20.677 22.775 8.981 1.00 0.00 C ATOM 62 C GLN A 5 21.772 22.275 8.014 1.00 0.00 C ATOM 63 O GLN A 5 22.957 22.428 8.306 1.00 0.00 O ATOM 64 CB GLN A 5 19.844 21.641 9.599 1.00 0.00 C ATOM 65 CG GLN A 5 20.683 20.562 10.286 1.00 0.00 C ATOM 66 CD GLN A 5 21.520 21.069 11.462 1.00 0.00 C ATOM 67 OE1 GLN A 5 21.148 21.976 12.200 1.00 0.00 O ATOM 68 NE2 GLN A 5 22.680 20.497 11.691 1.00 0.00 N ATOM 0 H GLN A 5 19.350 23.257 7.467 1.00 0.00 H new ATOM 0 HA GLN A 5 21.219 23.288 9.775 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.151 22.066 10.325 1.00 0.00 H new ATOM 0 HB3 GLN A 5 19.242 21.177 8.817 1.00 0.00 H new ATOM 0 HG2 GLN A 5 20.019 19.773 10.641 1.00 0.00 H new ATOM 0 HG3 GLN A 5 21.348 20.112 9.549 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.004 19.742 11.087 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.257 20.808 12.473 1.00 0.00 H new ATOM 77 N CYS A 6 21.392 21.712 6.859 1.00 0.00 N ATOM 78 CA CYS A 6 22.329 21.129 5.882 1.00 0.00 C ATOM 79 C CYS A 6 22.829 22.099 4.791 1.00 0.00 C ATOM 80 O CYS A 6 23.766 21.748 4.071 1.00 0.00 O ATOM 81 CB CYS A 6 21.718 19.855 5.273 1.00 0.00 C ATOM 82 SG CYS A 6 22.118 18.334 6.170 1.00 0.00 S ATOM 0 H CYS A 6 20.416 21.647 6.571 1.00 0.00 H new ATOM 0 HA CYS A 6 23.231 20.880 6.442 1.00 0.00 H new ATOM 0 HB2 CYS A 6 20.634 19.967 5.237 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.063 19.757 4.244 1.00 0.00 H new ATOM 87 N CYS A 7 22.255 23.305 4.666 1.00 0.00 N ATOM 88 CA CYS A 7 22.756 24.360 3.763 1.00 0.00 C ATOM 89 C CYS A 7 23.535 25.458 4.515 1.00 0.00 C ATOM 90 O CYS A 7 24.507 26.000 3.985 1.00 0.00 O ATOM 91 CB CYS A 7 21.583 24.944 2.963 1.00 0.00 C ATOM 92 SG CYS A 7 22.093 25.923 1.526 1.00 0.00 S ATOM 0 H CYS A 7 21.425 23.580 5.191 1.00 0.00 H new ATOM 0 HA CYS A 7 23.470 23.909 3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.943 24.128 2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.982 25.570 3.622 1.00 0.00 H new ATOM 97 N THR A 8 23.159 25.755 5.761 1.00 0.00 N ATOM 98 CA THR A 8 23.842 26.723 6.649 1.00 0.00 C ATOM 99 C THR A 8 25.120 26.160 7.285 1.00 0.00 C ATOM 100 O THR A 8 26.045 26.919 7.585 1.00 0.00 O ATOM 101 CB THR A 8 22.898 27.178 7.768 1.00 0.00 C ATOM 102 OG1 THR A 8 22.319 26.038 8.366 1.00 0.00 O ATOM 103 CG2 THR A 8 21.771 28.059 7.229 1.00 0.00 C ATOM 0 H THR A 8 22.348 25.320 6.201 1.00 0.00 H new ATOM 0 HA THR A 8 24.126 27.564 6.016 1.00 0.00 H new ATOM 0 HB THR A 8 23.479 27.755 8.488 1.00 0.00 H new ATOM 0 HG1 THR A 8 21.843 26.302 9.181 1.00 0.00 H new ATOM 0 HG21 THR A 8 21.122 28.362 8.050 1.00 0.00 H new ATOM 0 HG22 THR A 8 22.196 28.944 6.756 1.00 0.00 H new ATOM 0 HG23 THR A 8 21.191 27.499 6.496 1.00 0.00 H new ATOM 111 N SER A 9 25.204 24.839 7.454 1.00 0.00 N ATOM 112 CA SER A 9 26.383 24.086 7.904 1.00 0.00 C ATOM 113 C SER A 9 26.570 22.826 7.046 1.00 0.00 C ATOM 114 O SER A 9 25.735 22.537 6.185 1.00 0.00 O ATOM 115 CB SER A 9 26.227 23.740 9.391 1.00 0.00 C ATOM 116 OG SER A 9 27.466 23.302 9.927 1.00 0.00 O ATOM 0 H SER A 9 24.407 24.229 7.271 1.00 0.00 H new ATOM 0 HA SER A 9 27.278 24.696 7.785 1.00 0.00 H new ATOM 0 HB2 SER A 9 25.874 24.613 9.940 1.00 0.00 H new ATOM 0 HB3 SER A 9 25.474 22.961 9.513 1.00 0.00 H new ATOM 0 HG SER A 9 27.354 23.086 10.876 1.00 0.00 H new ATOM 122 N ILE A 10 27.651 22.067 7.247 1.00 0.00 N ATOM 123 CA ILE A 10 27.904 20.828 6.502 1.00 0.00 C ATOM 124 C ILE A 10 26.872 19.729 6.821 1.00 0.00 C ATOM 125 O ILE A 10 26.419 19.556 7.955 1.00 0.00 O ATOM 126 CB ILE A 10 29.366 20.328 6.629 1.00 0.00 C ATOM 127 CG1 ILE A 10 30.020 20.373 8.031 1.00 0.00 C ATOM 128 CG2 ILE A 10 30.261 21.142 5.683 1.00 0.00 C ATOM 129 CD1 ILE A 10 29.327 19.541 9.111 1.00 0.00 C ATOM 0 H ILE A 10 28.375 22.293 7.929 1.00 0.00 H new ATOM 0 HA ILE A 10 27.771 21.081 5.450 1.00 0.00 H new ATOM 0 HB ILE A 10 29.291 19.270 6.379 1.00 0.00 H new ATOM 0 HG12 ILE A 10 31.052 20.033 7.942 1.00 0.00 H new ATOM 0 HG13 ILE A 10 30.054 21.411 8.363 1.00 0.00 H new ATOM 0 HG21 ILE A 10 31.291 20.795 5.768 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.918 21.013 4.657 1.00 0.00 H new ATOM 0 HG23 ILE A 10 30.210 22.197 5.952 1.00 0.00 H new ATOM 0 HD11 ILE A 10 29.867 19.644 10.052 1.00 0.00 H new ATOM 0 HD12 ILE A 10 28.303 19.892 9.240 1.00 0.00 H new ATOM 0 HD13 ILE A 10 29.316 18.493 8.812 1.00 0.00 H new ATOM 141 N CYS A 11 26.504 18.971 5.794 1.00 0.00 N ATOM 142 CA CYS A 11 25.544 17.874 5.859 1.00 0.00 C ATOM 143 C CYS A 11 26.233 16.511 6.067 1.00 0.00 C ATOM 144 O CYS A 11 27.439 16.367 5.851 1.00 0.00 O ATOM 145 CB CYS A 11 24.685 17.929 4.592 1.00 0.00 C ATOM 146 SG CYS A 11 23.045 17.187 4.752 1.00 0.00 S ATOM 0 H CYS A 11 26.881 19.109 4.856 1.00 0.00 H new ATOM 0 HA CYS A 11 24.900 17.988 6.731 1.00 0.00 H new ATOM 0 HB2 CYS A 11 24.569 18.971 4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 11 25.219 17.425 3.786 1.00 0.00 H new ATOM 151 N SER A 12 25.463 15.502 6.481 1.00 0.00 N ATOM 152 CA SER A 12 25.904 14.115 6.713 1.00 0.00 C ATOM 153 C SER A 12 24.756 13.146 6.447 1.00 0.00 C ATOM 154 O SER A 12 23.594 13.504 6.643 1.00 0.00 O ATOM 155 CB SER A 12 26.404 13.952 8.153 1.00 0.00 C ATOM 156 OG SER A 12 26.763 12.606 8.414 1.00 0.00 O ATOM 0 H SER A 12 24.470 15.630 6.674 1.00 0.00 H new ATOM 0 HA SER A 12 26.722 13.890 6.028 1.00 0.00 H new ATOM 0 HB2 SER A 12 27.264 14.601 8.319 1.00 0.00 H new ATOM 0 HB3 SER A 12 25.627 14.267 8.850 1.00 0.00 H new ATOM 0 HG SER A 12 27.081 12.525 9.338 1.00 0.00 H new ATOM 162 N LEU A 13 25.068 11.897 6.096 1.00 0.00 N ATOM 163 CA LEU A 13 24.096 10.797 6.024 1.00 0.00 C ATOM 164 C LEU A 13 23.242 10.685 7.304 1.00 0.00 C ATOM 165 O LEU A 13 22.032 10.483 7.219 1.00 0.00 O ATOM 166 CB LEU A 13 24.824 9.476 5.700 1.00 0.00 C ATOM 167 CG LEU A 13 26.046 9.137 6.586 1.00 0.00 C ATOM 168 CD1 LEU A 13 26.049 7.655 6.962 1.00 0.00 C ATOM 169 CD2 LEU A 13 27.362 9.442 5.864 1.00 0.00 C ATOM 0 H LEU A 13 26.016 11.614 5.850 1.00 0.00 H new ATOM 0 HA LEU A 13 23.396 11.015 5.217 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.106 8.660 5.780 1.00 0.00 H new ATOM 0 HB3 LEU A 13 25.153 9.511 4.661 1.00 0.00 H new ATOM 0 HG LEU A 13 25.966 9.755 7.481 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.917 7.439 7.585 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.139 7.418 7.513 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.093 7.050 6.056 1.00 0.00 H new ATOM 0 HD21 LEU A 13 28.200 9.192 6.515 1.00 0.00 H new ATOM 0 HD22 LEU A 13 27.422 8.849 4.951 1.00 0.00 H new ATOM 0 HD23 LEU A 13 27.402 10.502 5.612 1.00 0.00 H new ATOM 181 N TYR A 14 23.841 10.924 8.475 1.00 0.00 N ATOM 182 CA TYR A 14 23.152 10.916 9.775 1.00 0.00 C ATOM 183 C TYR A 14 22.124 12.058 9.922 1.00 0.00 C ATOM 184 O TYR A 14 21.104 11.899 10.600 1.00 0.00 O ATOM 185 CB TYR A 14 24.219 10.982 10.876 1.00 0.00 C ATOM 186 CG TYR A 14 23.667 10.913 12.289 1.00 0.00 C ATOM 187 CD1 TYR A 14 23.248 9.677 12.818 1.00 0.00 C ATOM 188 CD2 TYR A 14 23.567 12.085 13.068 1.00 0.00 C ATOM 189 CE1 TYR A 14 22.726 9.609 14.125 1.00 0.00 C ATOM 190 CE2 TYR A 14 23.047 12.020 14.376 1.00 0.00 C ATOM 191 CZ TYR A 14 22.625 10.782 14.906 1.00 0.00 C ATOM 192 OH TYR A 14 22.115 10.728 16.169 1.00 0.00 O ATOM 0 H TYR A 14 24.837 11.133 8.550 1.00 0.00 H new ATOM 0 HA TYR A 14 22.572 9.997 9.858 1.00 0.00 H new ATOM 0 HB2 TYR A 14 24.922 10.162 10.733 1.00 0.00 H new ATOM 0 HB3 TYR A 14 24.783 11.908 10.764 1.00 0.00 H new ATOM 0 HD1 TYR A 14 23.327 8.780 12.221 1.00 0.00 H new ATOM 0 HD2 TYR A 14 23.889 13.032 12.662 1.00 0.00 H new ATOM 0 HE1 TYR A 14 22.403 8.661 14.529 1.00 0.00 H new ATOM 0 HE2 TYR A 14 22.971 12.917 14.973 1.00 0.00 H new ATOM 0 HH TYR A 14 22.120 11.626 16.562 1.00 0.00 H new ATOM 202 N GLN A 15 22.357 13.192 9.252 1.00 0.00 N ATOM 203 CA GLN A 15 21.426 14.330 9.207 1.00 0.00 C ATOM 204 C GLN A 15 20.335 14.101 8.149 1.00 0.00 C ATOM 205 O GLN A 15 19.162 14.368 8.400 1.00 0.00 O ATOM 206 CB GLN A 15 22.188 15.643 8.935 1.00 0.00 C ATOM 207 CG GLN A 15 23.178 16.017 10.052 1.00 0.00 C ATOM 208 CD GLN A 15 23.886 17.338 9.750 1.00 0.00 C ATOM 209 OE1 GLN A 15 23.324 18.412 9.873 1.00 0.00 O ATOM 210 NE2 GLN A 15 25.139 17.320 9.343 1.00 0.00 N ATOM 0 H GLN A 15 23.211 13.349 8.717 1.00 0.00 H new ATOM 0 HA GLN A 15 20.940 14.413 10.179 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.731 15.551 7.994 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.469 16.453 8.811 1.00 0.00 H new ATOM 0 HG2 GLN A 15 22.646 16.096 11.000 1.00 0.00 H new ATOM 0 HG3 GLN A 15 23.917 15.224 10.166 1.00 0.00 H new ATOM 0 HE21 GLN A 15 25.627 16.431 9.234 1.00 0.00 H new ATOM 0 HE22 GLN A 15 25.621 18.195 9.137 1.00 0.00 H new ATOM 219 N LEU A 16 20.702 13.542 6.992 1.00 0.00 N ATOM 220 CA LEU A 16 19.793 13.247 5.883 1.00 0.00 C ATOM 221 C LEU A 16 18.741 12.179 6.251 1.00 0.00 C ATOM 222 O LEU A 16 17.573 12.329 5.900 1.00 0.00 O ATOM 223 CB LEU A 16 20.639 12.832 4.668 1.00 0.00 C ATOM 224 CG LEU A 16 21.507 13.946 4.057 1.00 0.00 C ATOM 225 CD1 LEU A 16 22.511 13.347 3.074 1.00 0.00 C ATOM 226 CD2 LEU A 16 20.670 14.965 3.293 1.00 0.00 C ATOM 0 H LEU A 16 21.667 13.275 6.797 1.00 0.00 H new ATOM 0 HA LEU A 16 19.218 14.141 5.641 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.289 12.009 4.964 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.972 12.450 3.896 1.00 0.00 H new ATOM 0 HG LEU A 16 22.012 14.442 4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.121 14.143 2.647 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.153 12.638 3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 16 21.976 12.832 2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.322 15.734 2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.138 14.465 2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 16 19.951 15.426 3.970 1.00 0.00 H new ATOM 238 N GLU A 17 19.118 11.143 7.015 1.00 0.00 N ATOM 239 CA GLU A 17 18.182 10.122 7.508 1.00 0.00 C ATOM 240 C GLU A 17 17.149 10.680 8.503 1.00 0.00 C ATOM 241 O GLU A 17 16.023 10.176 8.560 1.00 0.00 O ATOM 242 CB GLU A 17 18.953 8.969 8.172 1.00 0.00 C ATOM 243 CG GLU A 17 19.619 8.035 7.153 1.00 0.00 C ATOM 244 CD GLU A 17 20.309 6.853 7.863 1.00 0.00 C ATOM 245 OE1 GLU A 17 21.493 6.973 8.258 1.00 0.00 O ATOM 246 OE2 GLU A 17 19.668 5.786 8.034 1.00 0.00 O ATOM 0 H GLU A 17 20.083 10.989 7.309 1.00 0.00 H new ATOM 0 HA GLU A 17 17.635 9.762 6.637 1.00 0.00 H new ATOM 0 HB2 GLU A 17 19.715 9.381 8.833 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.269 8.392 8.795 1.00 0.00 H new ATOM 0 HG2 GLU A 17 18.871 7.659 6.454 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.351 8.591 6.568 1.00 0.00 H new ATOM 253 N ASN A 18 17.477 11.740 9.250 1.00 0.00 N ATOM 254 CA ASN A 18 16.545 12.373 10.193 1.00 0.00 C ATOM 255 C ASN A 18 15.322 12.983 9.480 1.00 0.00 C ATOM 256 O ASN A 18 14.211 12.934 10.009 1.00 0.00 O ATOM 257 CB ASN A 18 17.303 13.426 11.020 1.00 0.00 C ATOM 258 CG ASN A 18 16.445 14.005 12.130 1.00 0.00 C ATOM 259 OD1 ASN A 18 16.164 13.355 13.128 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.989 15.229 11.999 1.00 0.00 N ATOM 0 H ASN A 18 18.395 12.184 9.219 1.00 0.00 H new ATOM 0 HA ASN A 18 16.152 11.607 10.862 1.00 0.00 H new ATOM 0 HB2 ASN A 18 18.196 12.974 11.451 1.00 0.00 H new ATOM 0 HB3 ASN A 18 17.637 14.230 10.364 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.402 15.635 12.728 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.221 15.774 11.168 1.00 0.00 H new ATOM 267 N TYR A 19 15.494 13.489 8.257 1.00 0.00 N ATOM 268 CA TYR A 19 14.402 14.056 7.452 1.00 0.00 C ATOM 269 C TYR A 19 13.425 12.980 6.929 1.00 0.00 C ATOM 270 O TYR A 19 12.259 13.276 6.675 1.00 0.00 O ATOM 271 CB TYR A 19 14.999 14.912 6.328 1.00 0.00 C ATOM 272 CG TYR A 19 16.111 15.865 6.759 1.00 0.00 C ATOM 273 CD1 TYR A 19 15.999 16.600 7.957 1.00 0.00 C ATOM 274 CD2 TYR A 19 17.278 15.984 5.975 1.00 0.00 C ATOM 275 CE1 TYR A 19 17.052 17.430 8.382 1.00 0.00 C ATOM 276 CE2 TYR A 19 18.333 16.815 6.397 1.00 0.00 C ATOM 277 CZ TYR A 19 18.225 17.530 7.607 1.00 0.00 C ATOM 278 OH TYR A 19 19.247 18.329 8.017 1.00 0.00 O ATOM 0 H TYR A 19 16.401 13.519 7.791 1.00 0.00 H new ATOM 0 HA TYR A 19 13.793 14.695 8.091 1.00 0.00 H new ATOM 0 HB2 TYR A 19 15.389 14.249 5.556 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.199 15.495 5.873 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.100 16.525 8.551 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.362 15.436 5.048 1.00 0.00 H new ATOM 0 HE1 TYR A 19 16.962 17.990 9.301 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.225 16.905 5.794 1.00 0.00 H new ATOM 0 HH TYR A 19 20.004 18.233 7.402 1.00 0.00 H new ATOM 288 N CYS A 20 13.871 11.721 6.858 1.00 0.00 N ATOM 289 CA CYS A 20 13.033 10.536 6.613 1.00 0.00 C ATOM 290 C CYS A 20 12.446 9.927 7.913 1.00 0.00 C ATOM 291 O CYS A 20 11.715 8.939 7.856 1.00 0.00 O ATOM 292 CB CYS A 20 13.869 9.471 5.893 1.00 0.00 C ATOM 293 SG CYS A 20 14.841 10.041 4.479 1.00 0.00 S ATOM 0 H CYS A 20 14.857 11.488 6.973 1.00 0.00 H new ATOM 0 HA CYS A 20 12.191 10.859 6.001 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.549 9.022 6.617 1.00 0.00 H new ATOM 0 HB3 CYS A 20 13.199 8.682 5.552 1.00 0.00 H new ATOM 390 N HIS B 105 28.021 21.396 2.178 1.00 0.00 N ATOM 391 CA HIS B 105 26.766 22.157 2.218 1.00 0.00 C ATOM 392 C HIS B 105 25.849 21.739 1.055 1.00 0.00 C ATOM 393 O HIS B 105 26.296 21.655 -0.092 1.00 0.00 O ATOM 394 CB HIS B 105 27.060 23.664 2.166 1.00 0.00 C ATOM 395 CG HIS B 105 27.742 24.228 3.394 1.00 0.00 C ATOM 396 ND1 HIS B 105 27.212 25.174 4.244 1.00 0.00 N ATOM 397 CD2 HIS B 105 29.016 23.974 3.834 1.00 0.00 C ATOM 398 CE1 HIS B 105 28.138 25.489 5.165 1.00 0.00 C ATOM 399 NE2 HIS B 105 29.256 24.769 4.962 1.00 0.00 N ATOM 0 HA HIS B 105 26.251 21.938 3.153 1.00 0.00 H new ATOM 0 HB2 HIS B 105 27.686 23.867 1.297 1.00 0.00 H new ATOM 0 HB3 HIS B 105 26.121 24.197 2.014 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.274 25.569 4.184 1.00 0.00 H new ATOM 0 HD2 HIS B 105 29.714 23.281 3.388 1.00 0.00 H new ATOM 0 HE1 HIS B 105 28.004 26.215 5.954 1.00 0.00 H new ATOM 407 N LEU B 106 24.568 21.485 1.340 1.00 0.00 N ATOM 408 CA LEU B 106 23.543 21.053 0.379 1.00 0.00 C ATOM 409 C LEU B 106 22.248 21.852 0.578 1.00 0.00 C ATOM 410 O LEU B 106 21.781 22.002 1.704 1.00 0.00 O ATOM 411 CB LEU B 106 23.267 19.550 0.566 1.00 0.00 C ATOM 412 CG LEU B 106 24.429 18.605 0.210 1.00 0.00 C ATOM 413 CD1 LEU B 106 24.020 17.170 0.541 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.791 18.667 -1.272 1.00 0.00 C ATOM 0 H LEU B 106 24.199 21.578 2.286 1.00 0.00 H new ATOM 0 HA LEU B 106 23.907 21.234 -0.632 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.989 19.378 1.606 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.404 19.280 -0.043 1.00 0.00 H new ATOM 0 HG LEU B 106 25.298 18.920 0.788 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.837 16.492 0.292 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.795 17.092 1.605 1.00 0.00 H new ATOM 0 HD13 LEU B 106 23.136 16.901 -0.038 1.00 0.00 H new ATOM 0 HD21 LEU B 106 25.616 17.983 -1.474 1.00 0.00 H new ATOM 0 HD22 LEU B 106 23.926 18.379 -1.870 1.00 0.00 H new ATOM 0 HD23 LEU B 106 25.090 19.683 -1.531 1.00 0.00 H new ATOM 426 N CYS B 107 21.648 22.325 -0.518 1.00 0.00 N ATOM 427 CA CYS B 107 20.447 23.175 -0.515 1.00 0.00 C ATOM 428 C CYS B 107 19.362 22.635 -1.469 1.00 0.00 C ATOM 429 O CYS B 107 19.675 21.965 -2.456 1.00 0.00 O ATOM 430 CB CYS B 107 20.846 24.612 -0.914 1.00 0.00 C ATOM 431 SG CYS B 107 20.475 25.919 0.288 1.00 0.00 S ATOM 0 H CYS B 107 21.990 22.124 -1.458 1.00 0.00 H new ATOM 0 HA CYS B 107 20.023 23.172 0.489 1.00 0.00 H new ATOM 0 HB2 CYS B 107 21.918 24.626 -1.113 1.00 0.00 H new ATOM 0 HB3 CYS B 107 20.345 24.858 -1.850 1.00 0.00 H new ATOM 436 N GLY B 108 18.096 22.964 -1.193 1.00 0.00 N ATOM 437 CA GLY B 108 16.949 22.756 -2.091 1.00 0.00 C ATOM 438 C GLY B 108 16.865 21.360 -2.720 1.00 0.00 C ATOM 439 O GLY B 108 16.880 20.345 -2.021 1.00 0.00 O ATOM 0 H GLY B 108 17.830 23.397 -0.309 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.031 22.943 -1.533 1.00 0.00 H new ATOM 0 HA3 GLY B 108 16.993 23.496 -2.890 1.00 0.00 H new ATOM 443 N SER B 109 16.788 21.307 -4.052 1.00 0.00 N ATOM 444 CA SER B 109 16.681 20.062 -4.831 1.00 0.00 C ATOM 445 C SER B 109 17.841 19.087 -4.572 1.00 0.00 C ATOM 446 O SER B 109 17.619 17.879 -4.477 1.00 0.00 O ATOM 447 CB SER B 109 16.642 20.399 -6.325 1.00 0.00 C ATOM 448 OG SER B 109 16.261 19.267 -7.092 1.00 0.00 O ATOM 0 H SER B 109 16.798 22.144 -4.635 1.00 0.00 H new ATOM 0 HA SER B 109 15.763 19.568 -4.513 1.00 0.00 H new ATOM 0 HB2 SER B 109 15.940 21.214 -6.499 1.00 0.00 H new ATOM 0 HB3 SER B 109 17.622 20.749 -6.648 1.00 0.00 H new ATOM 0 HG SER B 109 16.242 19.507 -8.042 1.00 0.00 H new ATOM 454 N HIS B 110 19.070 19.586 -4.386 1.00 0.00 N ATOM 455 CA HIS B 110 20.231 18.735 -4.109 1.00 0.00 C ATOM 456 C HIS B 110 20.167 18.101 -2.712 1.00 0.00 C ATOM 457 O HIS B 110 20.593 16.959 -2.530 1.00 0.00 O ATOM 458 CB HIS B 110 21.518 19.553 -4.279 1.00 0.00 C ATOM 459 CG HIS B 110 22.708 18.706 -4.641 1.00 0.00 C ATOM 460 ND1 HIS B 110 22.995 17.433 -4.195 1.00 0.00 N ATOM 461 CD2 HIS B 110 23.697 19.058 -5.515 1.00 0.00 C ATOM 462 CE1 HIS B 110 24.141 17.036 -4.775 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.612 17.994 -5.596 1.00 0.00 N ATOM 0 H HIS B 110 19.285 20.582 -4.423 1.00 0.00 H new ATOM 0 HA HIS B 110 20.225 17.913 -4.825 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.365 20.305 -5.053 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.728 20.088 -3.353 1.00 0.00 H new ATOM 0 HD1 HIS B 110 22.435 16.888 -3.539 1.00 0.00 H new ATOM 0 HD2 HIS B 110 23.764 19.993 -6.051 1.00 0.00 H new ATOM 0 HE1 HIS B 110 24.618 16.082 -4.606 1.00 0.00 H new ATOM 471 N LEU B 111 19.603 18.815 -1.733 1.00 0.00 N ATOM 472 CA LEU B 111 19.345 18.303 -0.387 1.00 0.00 C ATOM 473 C LEU B 111 18.206 17.267 -0.389 1.00 0.00 C ATOM 474 O LEU B 111 18.322 16.229 0.263 1.00 0.00 O ATOM 475 CB LEU B 111 19.068 19.506 0.539 1.00 0.00 C ATOM 476 CG LEU B 111 18.812 19.152 2.015 1.00 0.00 C ATOM 477 CD1 LEU B 111 19.953 18.343 2.622 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.678 20.439 2.822 1.00 0.00 C ATOM 0 H LEU B 111 19.308 19.783 -1.858 1.00 0.00 H new ATOM 0 HA LEU B 111 20.216 17.767 -0.010 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.918 20.187 0.487 1.00 0.00 H new ATOM 0 HB3 LEU B 111 18.202 20.047 0.156 1.00 0.00 H new ATOM 0 HG LEU B 111 17.902 18.554 2.050 1.00 0.00 H new ATOM 0 HD11 LEU B 111 19.725 18.118 3.664 1.00 0.00 H new ATOM 0 HD12 LEU B 111 20.074 17.412 2.068 1.00 0.00 H new ATOM 0 HD13 LEU B 111 20.876 18.920 2.569 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.496 20.195 3.869 1.00 0.00 H new ATOM 0 HD22 LEU B 111 19.598 21.018 2.739 1.00 0.00 H new ATOM 0 HD23 LEU B 111 17.844 21.025 2.436 1.00 0.00 H new ATOM 490 N VAL B 112 17.150 17.492 -1.185 1.00 0.00 N ATOM 491 CA VAL B 112 16.077 16.506 -1.401 1.00 0.00 C ATOM 492 C VAL B 112 16.622 15.245 -2.076 1.00 0.00 C ATOM 493 O VAL B 112 16.362 14.143 -1.603 1.00 0.00 O ATOM 494 CB VAL B 112 14.906 17.114 -2.201 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.890 16.059 -2.667 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.157 18.141 -1.341 1.00 0.00 C ATOM 0 H VAL B 112 17.015 18.363 -1.698 1.00 0.00 H new ATOM 0 HA VAL B 112 15.686 16.218 -0.425 1.00 0.00 H new ATOM 0 HB VAL B 112 15.349 17.581 -3.081 1.00 0.00 H new ATOM 0 HG11 VAL B 112 13.090 16.546 -3.224 1.00 0.00 H new ATOM 0 HG12 VAL B 112 14.388 15.332 -3.308 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.470 15.550 -1.799 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.333 18.564 -1.915 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.765 17.652 -0.449 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.841 18.937 -1.047 1.00 0.00 H new ATOM 506 N GLU B 113 17.434 15.376 -3.126 1.00 0.00 N ATOM 507 CA GLU B 113 18.054 14.237 -3.813 1.00 0.00 C ATOM 508 C GLU B 113 18.976 13.443 -2.876 1.00 0.00 C ATOM 509 O GLU B 113 18.898 12.216 -2.839 1.00 0.00 O ATOM 510 CB GLU B 113 18.799 14.737 -5.060 1.00 0.00 C ATOM 511 CG GLU B 113 19.355 13.591 -5.911 1.00 0.00 C ATOM 512 CD GLU B 113 19.961 14.117 -7.225 1.00 0.00 C ATOM 513 OE1 GLU B 113 21.158 14.493 -7.242 1.00 0.00 O ATOM 514 OE2 GLU B 113 19.244 14.154 -8.255 1.00 0.00 O ATOM 0 H GLU B 113 17.683 16.280 -3.528 1.00 0.00 H new ATOM 0 HA GLU B 113 17.271 13.547 -4.128 1.00 0.00 H new ATOM 0 HB2 GLU B 113 18.123 15.340 -5.666 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.618 15.388 -4.753 1.00 0.00 H new ATOM 0 HG2 GLU B 113 20.116 13.051 -5.347 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.559 12.880 -6.133 1.00 0.00 H new ATOM 521 N ALA B 114 19.790 14.116 -2.058 1.00 0.00 N ATOM 522 CA ALA B 114 20.667 13.455 -1.095 1.00 0.00 C ATOM 523 C ALA B 114 19.894 12.684 -0.008 1.00 0.00 C ATOM 524 O ALA B 114 20.288 11.567 0.339 1.00 0.00 O ATOM 525 CB ALA B 114 21.600 14.507 -0.489 1.00 0.00 C ATOM 0 H ALA B 114 19.858 15.134 -2.047 1.00 0.00 H new ATOM 0 HA ALA B 114 21.251 12.698 -1.619 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.263 14.032 0.234 1.00 0.00 H new ATOM 0 HB2 ALA B 114 22.194 14.966 -1.280 1.00 0.00 H new ATOM 0 HB3 ALA B 114 21.008 15.273 0.011 1.00 0.00 H new ATOM 531 N LEU B 115 18.774 13.228 0.494 1.00 0.00 N ATOM 532 CA LEU B 115 17.941 12.532 1.486 1.00 0.00 C ATOM 533 C LEU B 115 17.125 11.382 0.856 1.00 0.00 C ATOM 534 O LEU B 115 16.904 10.355 1.498 1.00 0.00 O ATOM 535 CB LEU B 115 17.168 13.550 2.354 1.00 0.00 C ATOM 536 CG LEU B 115 15.743 13.924 1.908 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.707 13.014 2.563 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.418 15.355 2.330 1.00 0.00 C ATOM 0 H LEU B 115 18.425 14.149 0.228 1.00 0.00 H new ATOM 0 HA LEU B 115 18.573 12.002 2.198 1.00 0.00 H new ATOM 0 HB2 LEU B 115 17.110 13.153 3.368 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.757 14.466 2.403 1.00 0.00 H new ATOM 0 HG LEU B 115 15.706 13.817 0.824 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.709 13.300 2.231 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.901 11.979 2.280 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.770 13.112 3.647 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.408 15.608 2.009 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.486 15.439 3.415 1.00 0.00 H new ATOM 0 HD23 LEU B 115 16.128 16.041 1.868 1.00 0.00 H new ATOM 550 N TYR B 116 16.771 11.485 -0.428 1.00 0.00 N ATOM 551 CA TYR B 116 16.203 10.376 -1.203 1.00 0.00 C ATOM 552 C TYR B 116 17.226 9.241 -1.376 1.00 0.00 C ATOM 553 O TYR B 116 16.905 8.074 -1.152 1.00 0.00 O ATOM 554 CB TYR B 116 15.698 10.881 -2.570 1.00 0.00 C ATOM 555 CG TYR B 116 14.332 10.357 -2.979 1.00 0.00 C ATOM 556 CD1 TYR B 116 14.106 8.970 -3.113 1.00 0.00 C ATOM 557 CD2 TYR B 116 13.274 11.262 -3.204 1.00 0.00 C ATOM 558 CE1 TYR B 116 12.823 8.492 -3.448 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.991 10.786 -3.533 1.00 0.00 C ATOM 560 CZ TYR B 116 11.760 9.397 -3.650 1.00 0.00 C ATOM 561 OH TYR B 116 10.518 8.925 -3.945 1.00 0.00 O ATOM 0 H TYR B 116 16.871 12.347 -0.964 1.00 0.00 H new ATOM 0 HA TYR B 116 15.354 9.972 -0.652 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.662 11.970 -2.548 1.00 0.00 H new ATOM 0 HB3 TYR B 116 16.423 10.601 -3.335 1.00 0.00 H new ATOM 0 HD1 TYR B 116 14.917 8.274 -2.959 1.00 0.00 H new ATOM 0 HD2 TYR B 116 13.449 12.325 -3.124 1.00 0.00 H new ATOM 0 HE1 TYR B 116 12.653 7.430 -3.550 1.00 0.00 H new ATOM 0 HE2 TYR B 116 11.182 11.483 -3.696 1.00 0.00 H new ATOM 0 HH TYR B 116 9.899 9.677 -4.053 1.00 0.00 H new ATOM 571 N LEU B 117 18.478 9.574 -1.710 1.00 0.00 N ATOM 572 CA LEU B 117 19.564 8.608 -1.910 1.00 0.00 C ATOM 573 C LEU B 117 19.986 7.894 -0.617 1.00 0.00 C ATOM 574 O LEU B 117 20.273 6.696 -0.665 1.00 0.00 O ATOM 575 CB LEU B 117 20.765 9.314 -2.565 1.00 0.00 C ATOM 576 CG LEU B 117 20.576 9.643 -4.059 1.00 0.00 C ATOM 577 CD1 LEU B 117 21.708 10.563 -4.521 1.00 0.00 C ATOM 578 CD2 LEU B 117 20.605 8.390 -4.939 1.00 0.00 C ATOM 0 H LEU B 117 18.770 10.541 -1.852 1.00 0.00 H new ATOM 0 HA LEU B 117 19.187 7.828 -2.571 1.00 0.00 H new ATOM 0 HB2 LEU B 117 20.965 10.239 -2.025 1.00 0.00 H new ATOM 0 HB3 LEU B 117 21.646 8.683 -2.454 1.00 0.00 H new ATOM 0 HG LEU B 117 19.601 10.119 -4.162 1.00 0.00 H new ATOM 0 HD11 LEU B 117 21.578 10.798 -5.577 1.00 0.00 H new ATOM 0 HD12 LEU B 117 21.688 11.485 -3.939 1.00 0.00 H new ATOM 0 HD13 LEU B 117 22.666 10.063 -4.376 1.00 0.00 H new ATOM 0 HD21 LEU B 117 20.468 8.675 -5.982 1.00 0.00 H new ATOM 0 HD22 LEU B 117 21.565 7.886 -4.824 1.00 0.00 H new ATOM 0 HD23 LEU B 117 19.803 7.716 -4.638 1.00 0.00 H new ATOM 590 N VAL B 118 19.993 8.575 0.542 1.00 0.00 N ATOM 591 CA VAL B 118 20.353 7.931 1.821 1.00 0.00 C ATOM 592 C VAL B 118 19.260 6.973 2.323 1.00 0.00 C ATOM 593 O VAL B 118 19.578 5.937 2.910 1.00 0.00 O ATOM 594 CB VAL B 118 20.777 8.961 2.894 1.00 0.00 C ATOM 595 CG1 VAL B 118 19.623 9.510 3.730 1.00 0.00 C ATOM 596 CG2 VAL B 118 21.796 8.341 3.855 1.00 0.00 C ATOM 0 H VAL B 118 19.756 9.564 0.622 1.00 0.00 H new ATOM 0 HA VAL B 118 21.229 7.314 1.623 1.00 0.00 H new ATOM 0 HB VAL B 118 21.203 9.792 2.332 1.00 0.00 H new ATOM 0 HG11 VAL B 118 20.008 10.225 4.457 1.00 0.00 H new ATOM 0 HG12 VAL B 118 18.905 10.007 3.077 1.00 0.00 H new ATOM 0 HG13 VAL B 118 19.130 8.690 4.253 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.085 9.078 4.604 1.00 0.00 H new ATOM 0 HG22 VAL B 118 21.352 7.477 4.349 1.00 0.00 H new ATOM 0 HG23 VAL B 118 22.678 8.026 3.297 1.00 0.00 H new ATOM 606 N CYS B 119 17.979 7.291 2.082 1.00 0.00 N ATOM 607 CA CYS B 119 16.841 6.512 2.595 1.00 0.00 C ATOM 608 C CYS B 119 16.356 5.422 1.620 1.00 0.00 C ATOM 609 O CYS B 119 15.842 4.389 2.056 1.00 0.00 O ATOM 610 CB CYS B 119 15.735 7.491 3.010 1.00 0.00 C ATOM 611 SG CYS B 119 16.281 8.628 4.314 1.00 0.00 S ATOM 0 H CYS B 119 17.702 8.099 1.524 1.00 0.00 H new ATOM 0 HA CYS B 119 17.163 5.946 3.469 1.00 0.00 H new ATOM 0 HB2 CYS B 119 15.415 8.065 2.140 1.00 0.00 H new ATOM 0 HB3 CYS B 119 14.868 6.930 3.359 1.00 0.00 H new