USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 232 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 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0728 K(o=-0.073,f=-1.5!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -48:sc= 0.0817 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -24:sc= 0.281 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 105:sc= 1.21 USER MOD Single : A 34 GLN : amide:sc= -0.244 K(o=-0.24,f=-1.5!) USER MOD Single : A 35 ASN : amide:sc= -0.138 K(o=-0.14,f=-2.2!) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.08 K(o=-0.08,f=-1.9!) USER MOD Single : A 73 SER OG : rot 83:sc= 0.512 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 103.774 -8.710 17.399 1.00 0.00 N ATOM 36 CA LEU A 15 104.315 -8.603 16.051 1.00 0.00 C ATOM 37 C LEU A 15 103.248 -8.954 15.020 1.00 0.00 C ATOM 38 O LEU A 15 103.281 -8.470 13.888 1.00 0.00 O ATOM 39 CB LEU A 15 105.526 -9.524 15.886 1.00 0.00 C ATOM 40 CG LEU A 15 105.238 -11.013 16.082 1.00 0.00 C ATOM 41 CD1 LEU A 15 104.853 -11.661 14.762 1.00 0.00 C ATOM 42 CD2 LEU A 15 106.445 -11.714 16.690 1.00 0.00 C ATOM 0 HA LEU A 15 104.633 -7.573 15.890 1.00 0.00 H new ATOM 0 HB2 LEU A 15 105.941 -9.378 14.889 1.00 0.00 H new ATOM 0 HB3 LEU A 15 106.293 -9.221 16.598 1.00 0.00 H new ATOM 0 HG LEU A 15 104.399 -11.113 16.770 1.00 0.00 H new ATOM 0 HD11 LEU A 15 104.652 -12.720 14.922 1.00 0.00 H new ATOM 0 HD12 LEU A 15 103.960 -11.178 14.366 1.00 0.00 H new ATOM 0 HD13 LEU A 15 105.671 -11.550 14.050 1.00 0.00 H new ATOM 0 HD21 LEU A 15 106.222 -12.773 16.823 1.00 0.00 H new ATOM 0 HD22 LEU A 15 107.302 -11.604 16.026 1.00 0.00 H new ATOM 0 HD23 LEU A 15 106.676 -11.268 17.657 1.00 0.00 H new ATOM 54 N THR A 16 102.299 -9.796 15.422 1.00 0.00 N ATOM 55 CA THR A 16 101.219 -10.205 14.535 1.00 0.00 C ATOM 56 C THR A 16 100.173 -9.106 14.420 1.00 0.00 C ATOM 57 O THR A 16 99.523 -8.961 13.384 1.00 0.00 O ATOM 58 CB THR A 16 100.572 -11.494 15.043 1.00 0.00 C ATOM 59 OG1 THR A 16 101.554 -12.386 15.541 1.00 0.00 O ATOM 60 CG2 THR A 16 99.784 -12.227 13.979 1.00 0.00 C ATOM 0 H THR A 16 102.258 -10.206 16.355 1.00 0.00 H new ATOM 0 HA THR A 16 101.640 -10.388 13.546 1.00 0.00 H new ATOM 0 HB THR A 16 99.886 -11.182 15.831 1.00 0.00 H new ATOM 0 HG1 THR A 16 101.120 -13.204 15.863 1.00 0.00 H new ATOM 0 HG21 THR A 16 99.351 -13.132 14.405 1.00 0.00 H new ATOM 0 HG22 THR A 16 98.986 -11.583 13.609 1.00 0.00 H new ATOM 0 HG23 THR A 16 100.446 -12.495 13.155 1.00 0.00 H new ATOM 68 N GLN A 17 100.017 -8.326 15.486 1.00 0.00 N ATOM 69 CA GLN A 17 99.052 -7.237 15.485 1.00 0.00 C ATOM 70 C GLN A 17 99.452 -6.183 14.457 1.00 0.00 C ATOM 71 O GLN A 17 98.642 -5.772 13.628 1.00 0.00 O ATOM 72 CB GLN A 17 98.935 -6.622 16.890 1.00 0.00 C ATOM 73 CG GLN A 17 99.637 -5.281 17.052 1.00 0.00 C ATOM 74 CD GLN A 17 99.149 -4.508 18.262 1.00 0.00 C ATOM 75 OE1 GLN A 17 98.016 -4.682 18.708 1.00 0.00 O ATOM 76 NE2 GLN A 17 100.007 -3.650 18.800 1.00 0.00 N ATOM 0 H GLN A 17 100.543 -8.428 16.354 1.00 0.00 H new ATOM 0 HA GLN A 17 98.074 -7.631 15.208 1.00 0.00 H new ATOM 0 HB2 GLN A 17 97.879 -6.497 17.131 1.00 0.00 H new ATOM 0 HB3 GLN A 17 99.347 -7.324 17.615 1.00 0.00 H new ATOM 0 HG2 GLN A 17 100.711 -5.446 17.140 1.00 0.00 H new ATOM 0 HG3 GLN A 17 99.479 -4.682 16.155 1.00 0.00 H new ATOM 0 HE21 GLN A 17 100.937 -3.538 18.397 1.00 0.00 H new ATOM 0 HE22 GLN A 17 99.736 -3.103 19.617 1.00 0.00 H new ATOM 85 N VAL A 18 100.712 -5.753 14.515 1.00 0.00 N ATOM 86 CA VAL A 18 101.210 -4.756 13.579 1.00 0.00 C ATOM 87 C VAL A 18 101.152 -5.305 12.167 1.00 0.00 C ATOM 88 O VAL A 18 100.866 -4.580 11.217 1.00 0.00 O ATOM 89 CB VAL A 18 102.659 -4.323 13.881 1.00 0.00 C ATOM 90 CG1 VAL A 18 102.914 -2.920 13.352 1.00 0.00 C ATOM 91 CG2 VAL A 18 102.958 -4.397 15.373 1.00 0.00 C ATOM 0 H VAL A 18 101.399 -6.078 15.196 1.00 0.00 H new ATOM 0 HA VAL A 18 100.571 -3.880 13.685 1.00 0.00 H new ATOM 0 HB VAL A 18 103.331 -5.015 13.373 1.00 0.00 H new ATOM 0 HG11 VAL A 18 103.941 -2.629 13.573 1.00 0.00 H new ATOM 0 HG12 VAL A 18 102.756 -2.903 12.274 1.00 0.00 H new ATOM 0 HG13 VAL A 18 102.228 -2.221 13.830 1.00 0.00 H new ATOM 0 HG21 VAL A 18 103.987 -4.086 15.554 1.00 0.00 H new ATOM 0 HG22 VAL A 18 102.279 -3.737 15.913 1.00 0.00 H new ATOM 0 HG23 VAL A 18 102.822 -5.421 15.721 1.00 0.00 H new ATOM 101 N LYS A 19 101.408 -6.603 12.038 1.00 0.00 N ATOM 102 CA LYS A 19 101.366 -7.257 10.741 1.00 0.00 C ATOM 103 C LYS A 19 100.001 -7.055 10.099 1.00 0.00 C ATOM 104 O LYS A 19 99.870 -7.075 8.875 1.00 0.00 O ATOM 105 CB LYS A 19 101.669 -8.751 10.883 1.00 0.00 C ATOM 106 CG LYS A 19 103.138 -9.094 10.694 1.00 0.00 C ATOM 107 CD LYS A 19 103.375 -10.592 10.788 1.00 0.00 C ATOM 108 CE LYS A 19 102.825 -11.321 9.573 1.00 0.00 C ATOM 109 NZ LYS A 19 103.890 -11.617 8.574 1.00 0.00 N ATOM 0 H LYS A 19 101.646 -7.219 12.816 1.00 0.00 H new ATOM 0 HA LYS A 19 102.127 -6.811 10.101 1.00 0.00 H new ATOM 0 HB2 LYS A 19 101.350 -9.086 11.870 1.00 0.00 H new ATOM 0 HB3 LYS A 19 101.078 -9.304 10.153 1.00 0.00 H new ATOM 0 HG2 LYS A 19 103.476 -8.731 9.723 1.00 0.00 H new ATOM 0 HG3 LYS A 19 103.733 -8.582 11.450 1.00 0.00 H new ATOM 0 HD2 LYS A 19 104.444 -10.787 10.878 1.00 0.00 H new ATOM 0 HD3 LYS A 19 102.903 -10.980 11.691 1.00 0.00 H new ATOM 0 HE2 LYS A 19 102.356 -12.252 9.890 1.00 0.00 H new ATOM 0 HE3 LYS A 19 102.048 -10.715 9.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 103.474 -12.114 7.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 104.321 -10.727 8.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 104.619 -12.217 9.011 1.00 0.00 H new ATOM 123 N GLU A 20 98.987 -6.836 10.934 1.00 0.00 N ATOM 124 CA GLU A 20 97.637 -6.605 10.440 1.00 0.00 C ATOM 125 C GLU A 20 97.480 -5.157 9.983 1.00 0.00 C ATOM 126 O GLU A 20 96.530 -4.816 9.278 1.00 0.00 O ATOM 127 CB GLU A 20 96.605 -6.928 11.522 1.00 0.00 C ATOM 128 CG GLU A 20 96.040 -8.335 11.424 1.00 0.00 C ATOM 129 CD GLU A 20 96.709 -9.299 12.385 1.00 0.00 C ATOM 130 OE1 GLU A 20 96.238 -9.414 13.536 1.00 0.00 O ATOM 131 OE2 GLU A 20 97.704 -9.940 11.986 1.00 0.00 O ATOM 0 H GLU A 20 99.077 -6.814 11.950 1.00 0.00 H new ATOM 0 HA GLU A 20 97.466 -7.264 9.589 1.00 0.00 H new ATOM 0 HB2 GLU A 20 97.065 -6.798 12.501 1.00 0.00 H new ATOM 0 HB3 GLU A 20 95.786 -6.211 11.457 1.00 0.00 H new ATOM 0 HG2 GLU A 20 94.970 -8.308 11.628 1.00 0.00 H new ATOM 0 HG3 GLU A 20 96.161 -8.701 10.404 1.00 0.00 H new ATOM 138 N SER A 21 98.423 -4.309 10.391 1.00 0.00 N ATOM 139 CA SER A 21 98.404 -2.901 10.033 1.00 0.00 C ATOM 140 C SER A 21 99.453 -2.597 8.971 1.00 0.00 C ATOM 141 O SER A 21 99.139 -2.036 7.921 1.00 0.00 O ATOM 142 CB SER A 21 98.666 -2.051 11.268 1.00 0.00 C ATOM 143 OG SER A 21 97.558 -1.220 11.566 1.00 0.00 O ATOM 0 H SER A 21 99.214 -4.581 10.975 1.00 0.00 H new ATOM 0 HA SER A 21 97.421 -2.664 9.627 1.00 0.00 H new ATOM 0 HB2 SER A 21 98.877 -2.698 12.119 1.00 0.00 H new ATOM 0 HB3 SER A 21 99.552 -1.436 11.108 1.00 0.00 H new ATOM 0 HG SER A 21 97.263 -0.763 10.751 1.00 0.00 H new ATOM 149 N LEU A 22 100.703 -2.977 9.242 1.00 0.00 N ATOM 150 CA LEU A 22 101.783 -2.744 8.292 1.00 0.00 C ATOM 151 C LEU A 22 101.464 -3.409 6.959 1.00 0.00 C ATOM 152 O LEU A 22 102.014 -3.045 5.920 1.00 0.00 O ATOM 153 CB LEU A 22 103.108 -3.274 8.842 1.00 0.00 C ATOM 154 CG LEU A 22 103.193 -4.795 8.970 1.00 0.00 C ATOM 155 CD1 LEU A 22 103.807 -5.402 7.718 1.00 0.00 C ATOM 156 CD2 LEU A 22 103.998 -5.182 10.202 1.00 0.00 C ATOM 0 H LEU A 22 100.987 -3.443 10.104 1.00 0.00 H new ATOM 0 HA LEU A 22 101.879 -1.669 8.136 1.00 0.00 H new ATOM 0 HB2 LEU A 22 103.915 -2.933 8.194 1.00 0.00 H new ATOM 0 HB3 LEU A 22 103.279 -2.832 9.823 1.00 0.00 H new ATOM 0 HG LEU A 22 102.183 -5.188 9.082 1.00 0.00 H new ATOM 0 HD11 LEU A 22 103.860 -6.485 7.827 1.00 0.00 H new ATOM 0 HD12 LEU A 22 103.191 -5.154 6.854 1.00 0.00 H new ATOM 0 HD13 LEU A 22 104.811 -5.003 7.575 1.00 0.00 H new ATOM 0 HD21 LEU A 22 104.048 -6.268 10.277 1.00 0.00 H new ATOM 0 HD22 LEU A 22 105.007 -4.777 10.120 1.00 0.00 H new ATOM 0 HD23 LEU A 22 103.517 -4.778 11.093 1.00 0.00 H new ATOM 168 N SER A 23 100.558 -4.380 7.000 1.00 0.00 N ATOM 169 CA SER A 23 100.144 -5.096 5.802 1.00 0.00 C ATOM 170 C SER A 23 98.794 -4.585 5.308 1.00 0.00 C ATOM 171 O SER A 23 98.444 -4.767 4.142 1.00 0.00 O ATOM 172 CB SER A 23 100.066 -6.598 6.079 1.00 0.00 C ATOM 173 OG SER A 23 100.266 -7.347 4.893 1.00 0.00 O ATOM 0 H SER A 23 100.095 -4.689 7.855 1.00 0.00 H new ATOM 0 HA SER A 23 100.888 -4.919 5.025 1.00 0.00 H new ATOM 0 HB2 SER A 23 100.818 -6.874 6.818 1.00 0.00 H new ATOM 0 HB3 SER A 23 99.094 -6.842 6.507 1.00 0.00 H new ATOM 0 HG SER A 23 100.213 -8.304 5.098 1.00 0.00 H new ATOM 179 N SER A 24 98.036 -3.943 6.197 1.00 0.00 N ATOM 180 CA SER A 24 96.728 -3.409 5.830 1.00 0.00 C ATOM 181 C SER A 24 96.808 -1.920 5.507 1.00 0.00 C ATOM 182 O SER A 24 95.831 -1.321 5.054 1.00 0.00 O ATOM 183 CB SER A 24 95.717 -3.651 6.951 1.00 0.00 C ATOM 184 OG SER A 24 94.415 -3.250 6.558 1.00 0.00 O ATOM 0 H SER A 24 98.304 -3.782 7.168 1.00 0.00 H new ATOM 0 HA SER A 24 96.395 -3.933 4.934 1.00 0.00 H new ATOM 0 HB2 SER A 24 95.711 -4.708 7.218 1.00 0.00 H new ATOM 0 HB3 SER A 24 96.018 -3.099 7.842 1.00 0.00 H new ATOM 0 HG SER A 24 94.480 -2.578 5.848 1.00 0.00 H new ATOM 190 N TYR A 25 97.976 -1.330 5.727 1.00 0.00 N ATOM 191 CA TYR A 25 98.187 0.082 5.444 1.00 0.00 C ATOM 192 C TYR A 25 99.267 0.256 4.383 1.00 0.00 C ATOM 193 O TYR A 25 99.524 1.367 3.920 1.00 0.00 O ATOM 194 CB TYR A 25 98.574 0.834 6.719 1.00 0.00 C ATOM 195 CG TYR A 25 97.388 1.279 7.545 1.00 0.00 C ATOM 196 CD1 TYR A 25 96.805 0.426 8.474 1.00 0.00 C ATOM 197 CD2 TYR A 25 96.851 2.551 7.394 1.00 0.00 C ATOM 198 CE1 TYR A 25 95.721 0.830 9.231 1.00 0.00 C ATOM 199 CE2 TYR A 25 95.766 2.962 8.146 1.00 0.00 C ATOM 200 CZ TYR A 25 95.206 2.098 9.062 1.00 0.00 C ATOM 201 OH TYR A 25 94.126 2.502 9.813 1.00 0.00 O ATOM 0 H TYR A 25 98.794 -1.810 6.102 1.00 0.00 H new ATOM 0 HA TYR A 25 97.254 0.499 5.065 1.00 0.00 H new ATOM 0 HB2 TYR A 25 99.211 0.193 7.329 1.00 0.00 H new ATOM 0 HB3 TYR A 25 99.166 1.708 6.449 1.00 0.00 H new ATOM 0 HD1 TYR A 25 97.205 -0.568 8.607 1.00 0.00 H new ATOM 0 HD2 TYR A 25 97.288 3.230 6.677 1.00 0.00 H new ATOM 0 HE1 TYR A 25 95.280 0.156 9.951 1.00 0.00 H new ATOM 0 HE2 TYR A 25 95.360 3.954 8.016 1.00 0.00 H new ATOM 0 HH TYR A 25 93.887 3.422 9.574 1.00 0.00 H new ATOM 211 N TRP A 26 99.882 -0.855 3.987 1.00 0.00 N ATOM 212 CA TRP A 26 100.916 -0.831 2.965 1.00 0.00 C ATOM 213 C TRP A 26 100.299 -1.153 1.613 1.00 0.00 C ATOM 214 O TRP A 26 100.753 -0.667 0.577 1.00 0.00 O ATOM 215 CB TRP A 26 102.023 -1.833 3.295 1.00 0.00 C ATOM 216 CG TRP A 26 103.139 -1.836 2.295 1.00 0.00 C ATOM 217 CD1 TRP A 26 103.052 -2.155 0.971 1.00 0.00 C ATOM 218 CD2 TRP A 26 104.510 -1.504 2.539 1.00 0.00 C ATOM 219 NE1 TRP A 26 104.285 -2.042 0.377 1.00 0.00 N ATOM 220 CE2 TRP A 26 105.197 -1.644 1.318 1.00 0.00 C ATOM 221 CE3 TRP A 26 105.224 -1.101 3.671 1.00 0.00 C ATOM 222 CZ2 TRP A 26 106.562 -1.396 1.199 1.00 0.00 C ATOM 223 CZ3 TRP A 26 106.580 -0.856 3.551 1.00 0.00 C ATOM 224 CH2 TRP A 26 107.236 -1.003 2.323 1.00 0.00 C ATOM 0 H TRP A 26 99.680 -1.782 4.361 1.00 0.00 H new ATOM 0 HA TRP A 26 101.359 0.164 2.932 1.00 0.00 H new ATOM 0 HB2 TRP A 26 102.428 -1.604 4.281 1.00 0.00 H new ATOM 0 HB3 TRP A 26 101.593 -2.833 3.352 1.00 0.00 H new ATOM 0 HD1 TRP A 26 102.146 -2.453 0.464 1.00 0.00 H new ATOM 0 HE1 TRP A 26 104.489 -2.225 -0.606 1.00 0.00 H new ATOM 0 HE3 TRP A 26 104.726 -0.983 4.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 107.071 -1.510 0.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 107.142 -0.546 4.419 1.00 0.00 H new ATOM 0 HH2 TRP A 26 108.295 -0.802 2.262 1.00 0.00 H new ATOM 235 N GLU A 27 99.246 -1.964 1.638 1.00 0.00 N ATOM 236 CA GLU A 27 98.546 -2.341 0.421 1.00 0.00 C ATOM 237 C GLU A 27 97.493 -1.297 0.068 1.00 0.00 C ATOM 238 O GLU A 27 97.079 -1.183 -1.085 1.00 0.00 O ATOM 239 CB GLU A 27 97.895 -3.715 0.578 1.00 0.00 C ATOM 240 CG GLU A 27 97.819 -4.505 -0.718 1.00 0.00 C ATOM 241 CD GLU A 27 97.402 -5.946 -0.499 1.00 0.00 C ATOM 242 OE1 GLU A 27 96.190 -6.194 -0.319 1.00 0.00 O ATOM 243 OE2 GLU A 27 98.287 -6.828 -0.507 1.00 0.00 O ATOM 0 H GLU A 27 98.861 -2.372 2.490 1.00 0.00 H new ATOM 0 HA GLU A 27 99.273 -2.393 -0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 27 98.457 -4.292 1.313 1.00 0.00 H new ATOM 0 HB3 GLU A 27 96.888 -3.587 0.975 1.00 0.00 H new ATOM 0 HG2 GLU A 27 97.110 -4.024 -1.391 1.00 0.00 H new ATOM 0 HG3 GLU A 27 98.791 -4.483 -1.210 1.00 0.00 H new ATOM 250 N SER A 28 97.075 -0.528 1.068 1.00 0.00 N ATOM 251 CA SER A 28 96.085 0.516 0.863 1.00 0.00 C ATOM 252 C SER A 28 96.759 1.780 0.364 1.00 0.00 C ATOM 253 O SER A 28 96.277 2.437 -0.558 1.00 0.00 O ATOM 254 CB SER A 28 95.345 0.798 2.168 1.00 0.00 C ATOM 255 OG SER A 28 94.054 1.329 1.923 1.00 0.00 O ATOM 0 H SER A 28 97.409 -0.611 2.028 1.00 0.00 H new ATOM 0 HA SER A 28 95.367 0.180 0.115 1.00 0.00 H new ATOM 0 HB2 SER A 28 95.259 -0.122 2.746 1.00 0.00 H new ATOM 0 HB3 SER A 28 95.921 1.500 2.771 1.00 0.00 H new ATOM 0 HG SER A 28 93.603 1.498 2.776 1.00 0.00 H new ATOM 261 N ALA A 29 97.891 2.103 0.973 1.00 0.00 N ATOM 262 CA ALA A 29 98.654 3.280 0.584 1.00 0.00 C ATOM 263 C ALA A 29 98.954 3.244 -0.909 1.00 0.00 C ATOM 264 O ALA A 29 99.114 4.284 -1.547 1.00 0.00 O ATOM 265 CB ALA A 29 99.943 3.369 1.388 1.00 0.00 C ATOM 0 H ALA A 29 98.301 1.567 1.738 1.00 0.00 H new ATOM 0 HA ALA A 29 98.058 4.168 0.796 1.00 0.00 H new ATOM 0 HB1 ALA A 29 100.501 4.255 1.084 1.00 0.00 H new ATOM 0 HB2 ALA A 29 99.706 3.436 2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 29 100.547 2.480 1.207 1.00 0.00 H new ATOM 271 N LYS A 30 99.015 2.034 -1.460 1.00 0.00 N ATOM 272 CA LYS A 30 99.278 1.854 -2.880 1.00 0.00 C ATOM 273 C LYS A 30 97.969 1.801 -3.662 1.00 0.00 C ATOM 274 O LYS A 30 97.933 2.121 -4.851 1.00 0.00 O ATOM 275 CB LYS A 30 100.081 0.574 -3.116 1.00 0.00 C ATOM 276 CG LYS A 30 100.917 0.605 -4.384 1.00 0.00 C ATOM 277 CD LYS A 30 100.117 0.145 -5.591 1.00 0.00 C ATOM 278 CE LYS A 30 100.406 -1.309 -5.929 1.00 0.00 C ATOM 279 NZ LYS A 30 99.526 -1.811 -7.021 1.00 0.00 N ATOM 0 H LYS A 30 98.885 1.165 -0.942 1.00 0.00 H new ATOM 0 HA LYS A 30 99.862 2.705 -3.231 1.00 0.00 H new ATOM 0 HB2 LYS A 30 100.737 0.404 -2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 30 99.395 -0.272 -3.164 1.00 0.00 H new ATOM 0 HG2 LYS A 30 101.284 1.617 -4.554 1.00 0.00 H new ATOM 0 HG3 LYS A 30 101.791 -0.035 -4.260 1.00 0.00 H new ATOM 0 HD2 LYS A 30 99.052 0.269 -5.392 1.00 0.00 H new ATOM 0 HD3 LYS A 30 100.356 0.774 -6.449 1.00 0.00 H new ATOM 0 HE2 LYS A 30 101.449 -1.412 -6.227 1.00 0.00 H new ATOM 0 HE3 LYS A 30 100.267 -1.923 -5.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 99.755 -2.806 -7.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 98.531 -1.737 -6.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 99.677 -1.242 -7.878 1.00 0.00 H new ATOM 293 N THR A 31 96.892 1.397 -2.989 1.00 0.00 N ATOM 294 CA THR A 31 95.584 1.307 -3.627 1.00 0.00 C ATOM 295 C THR A 31 94.954 2.689 -3.775 1.00 0.00 C ATOM 296 O THR A 31 94.156 2.921 -4.683 1.00 0.00 O ATOM 297 CB THR A 31 94.659 0.396 -2.816 1.00 0.00 C ATOM 298 OG1 THR A 31 95.215 -0.902 -2.698 1.00 0.00 O ATOM 299 CG2 THR A 31 93.280 0.250 -3.422 1.00 0.00 C ATOM 0 H THR A 31 96.902 1.128 -2.005 1.00 0.00 H new ATOM 0 HA THR A 31 95.721 0.882 -4.621 1.00 0.00 H new ATOM 0 HB THR A 31 94.561 0.876 -1.842 1.00 0.00 H new ATOM 0 HG1 THR A 31 95.570 -1.025 -1.793 1.00 0.00 H new ATOM 0 HG21 THR A 31 92.676 -0.408 -2.798 1.00 0.00 H new ATOM 0 HG22 THR A 31 92.804 1.229 -3.484 1.00 0.00 H new ATOM 0 HG23 THR A 31 93.365 -0.176 -4.422 1.00 0.00 H new ATOM 307 N ALA A 32 95.315 3.605 -2.879 1.00 0.00 N ATOM 308 CA ALA A 32 94.779 4.961 -2.918 1.00 0.00 C ATOM 309 C ALA A 32 95.840 5.975 -3.340 1.00 0.00 C ATOM 310 O ALA A 32 95.614 7.183 -3.270 1.00 0.00 O ATOM 311 CB ALA A 32 94.197 5.336 -1.564 1.00 0.00 C ATOM 0 H ALA A 32 95.974 3.433 -2.120 1.00 0.00 H new ATOM 0 HA ALA A 32 93.986 4.983 -3.666 1.00 0.00 H new ATOM 0 HB1 ALA A 32 93.800 6.350 -1.607 1.00 0.00 H new ATOM 0 HB2 ALA A 32 93.395 4.643 -1.308 1.00 0.00 H new ATOM 0 HB3 ALA A 32 94.978 5.283 -0.805 1.00 0.00 H new ATOM 317 N ALA A 33 96.993 5.483 -3.783 1.00 0.00 N ATOM 318 CA ALA A 33 98.074 6.357 -4.219 1.00 0.00 C ATOM 319 C ALA A 33 98.018 6.569 -5.726 1.00 0.00 C ATOM 320 O ALA A 33 98.000 7.702 -6.204 1.00 0.00 O ATOM 321 CB ALA A 33 99.421 5.782 -3.811 1.00 0.00 C ATOM 0 H ALA A 33 97.201 4.487 -3.849 1.00 0.00 H new ATOM 0 HA ALA A 33 97.950 7.324 -3.732 1.00 0.00 H new ATOM 0 HB1 ALA A 33 100.217 6.448 -4.145 1.00 0.00 H new ATOM 0 HB2 ALA A 33 99.461 5.684 -2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 33 99.552 4.802 -4.269 1.00 0.00 H new ATOM 327 N GLN A 34 97.983 5.469 -6.469 1.00 0.00 N ATOM 328 CA GLN A 34 97.919 5.532 -7.923 1.00 0.00 C ATOM 329 C GLN A 34 96.637 6.222 -8.381 1.00 0.00 C ATOM 330 O GLN A 34 96.543 6.686 -9.517 1.00 0.00 O ATOM 331 CB GLN A 34 97.999 4.126 -8.522 1.00 0.00 C ATOM 332 CG GLN A 34 99.340 3.447 -8.301 1.00 0.00 C ATOM 333 CD GLN A 34 100.058 3.134 -9.600 1.00 0.00 C ATOM 334 OE1 GLN A 34 99.427 2.921 -10.635 1.00 0.00 O ATOM 335 NE2 GLN A 34 101.384 3.102 -9.550 1.00 0.00 N ATOM 0 H GLN A 34 97.998 4.523 -6.088 1.00 0.00 H new ATOM 0 HA GLN A 34 98.770 6.116 -8.274 1.00 0.00 H new ATOM 0 HB2 GLN A 34 97.213 3.509 -8.087 1.00 0.00 H new ATOM 0 HB3 GLN A 34 97.803 4.184 -9.593 1.00 0.00 H new ATOM 0 HG2 GLN A 34 99.971 4.090 -7.687 1.00 0.00 H new ATOM 0 HG3 GLN A 34 99.187 2.523 -7.743 1.00 0.00 H new ATOM 0 HE21 GLN A 34 101.866 3.285 -8.670 1.00 0.00 H new ATOM 0 HE22 GLN A 34 101.921 2.894 -10.392 1.00 0.00 H new ATOM 344 N ASN A 35 95.653 6.287 -7.489 1.00 0.00 N ATOM 345 CA ASN A 35 94.380 6.920 -7.799 1.00 0.00 C ATOM 346 C ASN A 35 94.518 8.437 -7.803 1.00 0.00 C ATOM 347 O ASN A 35 94.254 9.096 -8.808 1.00 0.00 O ATOM 348 CB ASN A 35 93.329 6.502 -6.772 1.00 0.00 C ATOM 349 CG ASN A 35 91.926 6.494 -7.346 1.00 0.00 C ATOM 350 OD1 ASN A 35 91.741 6.492 -8.563 1.00 0.00 O ATOM 351 ND2 ASN A 35 90.929 6.492 -6.470 1.00 0.00 N ATOM 0 H ASN A 35 95.715 5.907 -6.544 1.00 0.00 H new ATOM 0 HA ASN A 35 94.068 6.597 -8.792 1.00 0.00 H new ATOM 0 HB2 ASN A 35 93.569 5.508 -6.395 1.00 0.00 H new ATOM 0 HB3 ASN A 35 93.366 7.183 -5.922 1.00 0.00 H new ATOM 0 HD21 ASN A 35 89.963 6.489 -6.797 1.00 0.00 H new ATOM 0 HD22 ASN A 35 91.129 6.494 -5.470 1.00 0.00 H new ATOM 835 N ILE A 66 118.356 -5.122 3.040 1.00 0.00 N ATOM 836 CA ILE A 66 118.668 -4.528 4.333 1.00 0.00 C ATOM 837 C ILE A 66 117.436 -3.878 4.957 1.00 0.00 C ATOM 838 O ILE A 66 117.431 -3.562 6.146 1.00 0.00 O ATOM 839 CB ILE A 66 119.777 -3.470 4.212 1.00 0.00 C ATOM 840 CG1 ILE A 66 120.889 -3.958 3.282 1.00 0.00 C ATOM 841 CG2 ILE A 66 120.340 -3.130 5.585 1.00 0.00 C ATOM 842 CD1 ILE A 66 121.926 -2.900 2.971 1.00 0.00 C ATOM 0 HA ILE A 66 119.013 -5.340 4.974 1.00 0.00 H new ATOM 0 HB ILE A 66 119.344 -2.566 3.783 1.00 0.00 H new ATOM 0 HG12 ILE A 66 121.383 -4.816 3.739 1.00 0.00 H new ATOM 0 HG13 ILE A 66 120.445 -4.305 2.349 1.00 0.00 H new ATOM 0 HG21 ILE A 66 121.124 -2.380 5.481 1.00 0.00 H new ATOM 0 HG22 ILE A 66 119.544 -2.738 6.218 1.00 0.00 H new ATOM 0 HG23 ILE A 66 120.756 -4.029 6.040 1.00 0.00 H new ATOM 0 HD11 ILE A 66 122.683 -3.317 2.307 1.00 0.00 H new ATOM 0 HD12 ILE A 66 121.445 -2.051 2.486 1.00 0.00 H new ATOM 0 HD13 ILE A 66 122.398 -2.570 3.897 1.00 0.00 H new ATOM 854 N PHE A 67 116.391 -3.676 4.151 1.00 0.00 N ATOM 855 CA PHE A 67 115.153 -3.062 4.630 1.00 0.00 C ATOM 856 C PHE A 67 114.759 -3.616 5.997 1.00 0.00 C ATOM 857 O PHE A 67 114.165 -2.915 6.816 1.00 0.00 O ATOM 858 CB PHE A 67 114.023 -3.294 3.624 1.00 0.00 C ATOM 859 CG PHE A 67 113.316 -2.032 3.215 1.00 0.00 C ATOM 860 CD1 PHE A 67 112.269 -1.532 3.972 1.00 0.00 C ATOM 861 CD2 PHE A 67 113.701 -1.346 2.073 1.00 0.00 C ATOM 862 CE1 PHE A 67 111.617 -0.372 3.598 1.00 0.00 C ATOM 863 CE2 PHE A 67 113.052 -0.186 1.695 1.00 0.00 C ATOM 864 CZ PHE A 67 112.010 0.301 2.458 1.00 0.00 C ATOM 0 H PHE A 67 116.379 -3.929 3.163 1.00 0.00 H new ATOM 0 HA PHE A 67 115.325 -1.991 4.732 1.00 0.00 H new ATOM 0 HB2 PHE A 67 114.431 -3.777 2.736 1.00 0.00 H new ATOM 0 HB3 PHE A 67 113.298 -3.983 4.057 1.00 0.00 H new ATOM 0 HD1 PHE A 67 111.959 -2.055 4.865 1.00 0.00 H new ATOM 0 HD2 PHE A 67 114.516 -1.722 1.473 1.00 0.00 H new ATOM 0 HE1 PHE A 67 110.802 0.007 4.196 1.00 0.00 H new ATOM 0 HE2 PHE A 67 113.360 0.339 0.803 1.00 0.00 H new ATOM 0 HZ PHE A 67 111.502 1.208 2.164 1.00 0.00 H new ATOM 874 N THR A 68 115.104 -4.877 6.236 1.00 0.00 N ATOM 875 CA THR A 68 114.798 -5.526 7.504 1.00 0.00 C ATOM 876 C THR A 68 116.063 -5.698 8.341 1.00 0.00 C ATOM 877 O THR A 68 115.997 -5.802 9.566 1.00 0.00 O ATOM 878 CB THR A 68 114.140 -6.885 7.262 1.00 0.00 C ATOM 879 OG1 THR A 68 113.028 -6.757 6.395 1.00 0.00 O ATOM 880 CG2 THR A 68 113.657 -7.551 8.532 1.00 0.00 C ATOM 0 H THR A 68 115.596 -5.469 5.567 1.00 0.00 H new ATOM 0 HA THR A 68 114.103 -4.891 8.053 1.00 0.00 H new ATOM 0 HB THR A 68 114.918 -7.507 6.818 1.00 0.00 H new ATOM 0 HG1 THR A 68 112.622 -7.637 6.251 1.00 0.00 H new ATOM 0 HG21 THR A 68 113.201 -8.511 8.289 1.00 0.00 H new ATOM 0 HG22 THR A 68 114.501 -7.710 9.203 1.00 0.00 H new ATOM 0 HG23 THR A 68 112.921 -6.913 9.020 1.00 0.00 H new ATOM 888 N ASP A 69 117.214 -5.722 7.674 1.00 0.00 N ATOM 889 CA ASP A 69 118.490 -5.875 8.362 1.00 0.00 C ATOM 890 C ASP A 69 118.860 -4.591 9.094 1.00 0.00 C ATOM 891 O ASP A 69 119.413 -4.628 10.193 1.00 0.00 O ATOM 892 CB ASP A 69 119.590 -6.245 7.367 1.00 0.00 C ATOM 893 CG ASP A 69 120.599 -7.213 7.955 1.00 0.00 C ATOM 894 OD1 ASP A 69 121.390 -6.791 8.824 1.00 0.00 O ATOM 895 OD2 ASP A 69 120.597 -8.394 7.546 1.00 0.00 O ATOM 0 H ASP A 69 117.288 -5.638 6.660 1.00 0.00 H new ATOM 0 HA ASP A 69 118.391 -6.678 9.093 1.00 0.00 H new ATOM 0 HB2 ASP A 69 119.139 -6.689 6.479 1.00 0.00 H new ATOM 0 HB3 ASP A 69 120.104 -5.340 7.045 1.00 0.00 H new ATOM 900 N GLN A 70 118.544 -3.456 8.480 1.00 0.00 N ATOM 901 CA GLN A 70 118.838 -2.159 9.076 1.00 0.00 C ATOM 902 C GLN A 70 117.974 -1.925 10.311 1.00 0.00 C ATOM 903 O GLN A 70 118.396 -1.265 11.261 1.00 0.00 O ATOM 904 CB GLN A 70 118.605 -1.040 8.057 1.00 0.00 C ATOM 905 CG GLN A 70 119.577 0.120 8.195 1.00 0.00 C ATOM 906 CD GLN A 70 119.727 0.912 6.912 1.00 0.00 C ATOM 907 OE1 GLN A 70 119.159 0.555 5.880 1.00 0.00 O ATOM 908 NE2 GLN A 70 120.495 1.993 6.970 1.00 0.00 N ATOM 0 H GLN A 70 118.085 -3.408 7.571 1.00 0.00 H new ATOM 0 HA GLN A 70 119.886 -2.152 9.377 1.00 0.00 H new ATOM 0 HB2 GLN A 70 118.685 -1.453 7.051 1.00 0.00 H new ATOM 0 HB3 GLN A 70 117.587 -0.666 8.167 1.00 0.00 H new ATOM 0 HG2 GLN A 70 119.234 0.784 8.989 1.00 0.00 H new ATOM 0 HG3 GLN A 70 120.552 -0.262 8.498 1.00 0.00 H new ATOM 0 HE21 GLN A 70 120.947 2.251 7.847 1.00 0.00 H new ATOM 0 HE22 GLN A 70 120.634 2.565 6.137 1.00 0.00 H new ATOM 917 N VAL A 71 116.763 -2.473 10.291 1.00 0.00 N ATOM 918 CA VAL A 71 115.839 -2.330 11.406 1.00 0.00 C ATOM 919 C VAL A 71 116.042 -3.447 12.426 1.00 0.00 C ATOM 920 O VAL A 71 115.937 -3.227 13.632 1.00 0.00 O ATOM 921 CB VAL A 71 114.380 -2.343 10.917 1.00 0.00 C ATOM 922 CG1 VAL A 71 113.409 -2.262 12.087 1.00 0.00 C ATOM 923 CG2 VAL A 71 114.138 -1.203 9.937 1.00 0.00 C ATOM 0 H VAL A 71 116.400 -3.021 9.511 1.00 0.00 H new ATOM 0 HA VAL A 71 116.045 -1.371 11.881 1.00 0.00 H new ATOM 0 HB VAL A 71 114.204 -3.287 10.401 1.00 0.00 H new ATOM 0 HG11 VAL A 71 112.386 -2.273 11.712 1.00 0.00 H new ATOM 0 HG12 VAL A 71 113.563 -3.116 12.747 1.00 0.00 H new ATOM 0 HG13 VAL A 71 113.583 -1.339 12.641 1.00 0.00 H new ATOM 0 HG21 VAL A 71 113.101 -1.226 9.601 1.00 0.00 H new ATOM 0 HG22 VAL A 71 114.339 -0.251 10.429 1.00 0.00 H new ATOM 0 HG23 VAL A 71 114.801 -1.314 9.079 1.00 0.00 H new ATOM 933 N LEU A 72 116.333 -4.646 11.932 1.00 0.00 N ATOM 934 CA LEU A 72 116.552 -5.798 12.798 1.00 0.00 C ATOM 935 C LEU A 72 117.716 -5.548 13.752 1.00 0.00 C ATOM 936 O LEU A 72 117.747 -6.080 14.862 1.00 0.00 O ATOM 937 CB LEU A 72 116.825 -7.048 11.960 1.00 0.00 C ATOM 938 CG LEU A 72 117.087 -8.323 12.765 1.00 0.00 C ATOM 939 CD1 LEU A 72 115.779 -9.031 13.083 1.00 0.00 C ATOM 940 CD2 LEU A 72 118.025 -9.248 12.004 1.00 0.00 C ATOM 0 H LEU A 72 116.423 -4.845 10.936 1.00 0.00 H new ATOM 0 HA LEU A 72 115.649 -5.954 13.388 1.00 0.00 H new ATOM 0 HB2 LEU A 72 115.972 -7.220 11.303 1.00 0.00 H new ATOM 0 HB3 LEU A 72 117.687 -6.857 11.320 1.00 0.00 H new ATOM 0 HG LEU A 72 117.564 -8.046 13.705 1.00 0.00 H new ATOM 0 HD11 LEU A 72 115.985 -9.935 13.656 1.00 0.00 H new ATOM 0 HD12 LEU A 72 115.140 -8.369 13.667 1.00 0.00 H new ATOM 0 HD13 LEU A 72 115.274 -9.297 12.154 1.00 0.00 H new ATOM 0 HD21 LEU A 72 118.201 -10.150 12.590 1.00 0.00 H new ATOM 0 HD22 LEU A 72 117.574 -9.518 11.049 1.00 0.00 H new ATOM 0 HD23 LEU A 72 118.973 -8.740 11.827 1.00 0.00 H new ATOM 952 N SER A 73 118.669 -4.731 13.313 1.00 0.00 N ATOM 953 CA SER A 73 119.834 -4.408 14.129 1.00 0.00 C ATOM 954 C SER A 73 119.488 -3.363 15.185 1.00 0.00 C ATOM 955 O SER A 73 120.153 -3.265 16.216 1.00 0.00 O ATOM 956 CB SER A 73 120.976 -3.899 13.248 1.00 0.00 C ATOM 957 OG SER A 73 121.422 -4.909 12.358 1.00 0.00 O ATOM 0 H SER A 73 118.657 -4.281 12.398 1.00 0.00 H new ATOM 0 HA SER A 73 120.153 -5.319 14.636 1.00 0.00 H new ATOM 0 HB2 SER A 73 120.642 -3.031 12.680 1.00 0.00 H new ATOM 0 HB3 SER A 73 121.805 -3.570 13.875 1.00 0.00 H new ATOM 0 HG SER A 73 120.836 -4.936 11.573 1.00 0.00 H new ATOM 963 N VAL A 74 118.441 -2.585 14.923 1.00 0.00 N ATOM 964 CA VAL A 74 118.006 -1.550 15.853 1.00 0.00 C ATOM 965 C VAL A 74 117.670 -2.152 17.211 1.00 0.00 C ATOM 966 O VAL A 74 117.839 -1.507 18.246 1.00 0.00 O ATOM 967 CB VAL A 74 116.783 -0.786 15.309 1.00 0.00 C ATOM 968 CG1 VAL A 74 116.292 0.245 16.317 1.00 0.00 C ATOM 969 CG2 VAL A 74 117.123 -0.124 13.984 1.00 0.00 C ATOM 0 H VAL A 74 117.879 -2.653 14.074 1.00 0.00 H new ATOM 0 HA VAL A 74 118.831 -0.847 15.967 1.00 0.00 H new ATOM 0 HB VAL A 74 115.977 -1.501 15.143 1.00 0.00 H new ATOM 0 HG11 VAL A 74 115.428 0.770 15.909 1.00 0.00 H new ATOM 0 HG12 VAL A 74 116.008 -0.257 17.242 1.00 0.00 H new ATOM 0 HG13 VAL A 74 117.088 0.961 16.523 1.00 0.00 H new ATOM 0 HG21 VAL A 74 116.251 0.412 13.611 1.00 0.00 H new ATOM 0 HG22 VAL A 74 117.945 0.577 14.128 1.00 0.00 H new ATOM 0 HG23 VAL A 74 117.417 -0.885 13.262 1.00 0.00 H new