USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=10 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 X(o=0,f=-0.41) USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= -0.0159 (180deg=-0.0582) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 89:sc= 1.25 USER MOD Single : A 24 SER OG : rot 115:sc= 1.18 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 57:sc= 1.06 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.431 X(o=-0.43,f=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.521 K(o=-0.52,f=-4.7!) USER MOD Single : A 73 SER OG : rot -103:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 92.950 0.170 20.090 1.00 0.00 N ATOM 36 CA LEU A 15 93.046 -0.818 19.025 1.00 0.00 C ATOM 37 C LEU A 15 92.342 -0.317 17.771 1.00 0.00 C ATOM 38 O LEU A 15 92.761 -0.608 16.650 1.00 0.00 O ATOM 39 CB LEU A 15 92.434 -2.148 19.472 1.00 0.00 C ATOM 40 CG LEU A 15 91.012 -2.051 20.028 1.00 0.00 C ATOM 41 CD1 LEU A 15 90.177 -3.238 19.574 1.00 0.00 C ATOM 42 CD2 LEU A 15 91.038 -1.968 21.548 1.00 0.00 C ATOM 0 HA LEU A 15 94.100 -0.976 18.798 1.00 0.00 H new ATOM 0 HB2 LEU A 15 92.430 -2.832 18.624 1.00 0.00 H new ATOM 0 HB3 LEU A 15 93.077 -2.589 20.234 1.00 0.00 H new ATOM 0 HG LEU A 15 90.554 -1.141 19.640 1.00 0.00 H new ATOM 0 HD11 LEU A 15 89.169 -3.150 19.980 1.00 0.00 H new ATOM 0 HD12 LEU A 15 90.130 -3.254 18.485 1.00 0.00 H new ATOM 0 HD13 LEU A 15 90.633 -4.161 19.931 1.00 0.00 H new ATOM 0 HD21 LEU A 15 90.018 -1.900 21.926 1.00 0.00 H new ATOM 0 HD22 LEU A 15 91.516 -2.860 21.953 1.00 0.00 H new ATOM 0 HD23 LEU A 15 91.599 -1.085 21.855 1.00 0.00 H new ATOM 54 N THR A 16 91.273 0.449 17.969 1.00 0.00 N ATOM 55 CA THR A 16 90.514 1.002 16.856 1.00 0.00 C ATOM 56 C THR A 16 91.300 2.108 16.167 1.00 0.00 C ATOM 57 O THR A 16 91.118 2.361 14.976 1.00 0.00 O ATOM 58 CB THR A 16 89.167 1.539 17.344 1.00 0.00 C ATOM 59 OG1 THR A 16 88.592 0.662 18.296 1.00 0.00 O ATOM 60 CG2 THR A 16 88.160 1.731 16.231 1.00 0.00 C ATOM 0 H THR A 16 90.914 0.700 18.890 1.00 0.00 H new ATOM 0 HA THR A 16 90.334 0.204 16.135 1.00 0.00 H new ATOM 0 HB THR A 16 89.387 2.511 17.785 1.00 0.00 H new ATOM 0 HG1 THR A 16 87.732 1.024 18.597 1.00 0.00 H new ATOM 0 HG21 THR A 16 87.228 2.114 16.646 1.00 0.00 H new ATOM 0 HG22 THR A 16 88.552 2.442 15.504 1.00 0.00 H new ATOM 0 HG23 THR A 16 87.974 0.776 15.740 1.00 0.00 H new ATOM 68 N GLN A 17 92.182 2.763 16.916 1.00 0.00 N ATOM 69 CA GLN A 17 92.995 3.833 16.360 1.00 0.00 C ATOM 70 C GLN A 17 93.895 3.288 15.254 1.00 0.00 C ATOM 71 O GLN A 17 93.916 3.816 14.142 1.00 0.00 O ATOM 72 CB GLN A 17 93.824 4.508 17.465 1.00 0.00 C ATOM 73 CG GLN A 17 95.297 4.116 17.481 1.00 0.00 C ATOM 74 CD GLN A 17 96.144 5.066 18.304 1.00 0.00 C ATOM 75 OE1 GLN A 17 95.644 5.747 19.199 1.00 0.00 O ATOM 76 NE2 GLN A 17 97.437 5.115 18.006 1.00 0.00 N ATOM 0 H GLN A 17 92.350 2.571 17.904 1.00 0.00 H new ATOM 0 HA GLN A 17 92.338 4.587 15.926 1.00 0.00 H new ATOM 0 HB2 GLN A 17 93.750 5.589 17.347 1.00 0.00 H new ATOM 0 HB3 GLN A 17 93.385 4.262 18.432 1.00 0.00 H new ATOM 0 HG2 GLN A 17 95.396 3.107 17.881 1.00 0.00 H new ATOM 0 HG3 GLN A 17 95.674 4.092 16.459 1.00 0.00 H new ATOM 0 HE21 GLN A 17 97.810 4.533 17.256 1.00 0.00 H new ATOM 0 HE22 GLN A 17 98.057 5.735 18.527 1.00 0.00 H new ATOM 85 N VAL A 18 94.632 2.221 15.564 1.00 0.00 N ATOM 86 CA VAL A 18 95.520 1.608 14.585 1.00 0.00 C ATOM 87 C VAL A 18 94.710 1.102 13.408 1.00 0.00 C ATOM 88 O VAL A 18 95.148 1.172 12.263 1.00 0.00 O ATOM 89 CB VAL A 18 96.332 0.434 15.168 1.00 0.00 C ATOM 90 CG1 VAL A 18 97.620 0.240 14.384 1.00 0.00 C ATOM 91 CG2 VAL A 18 96.632 0.648 16.646 1.00 0.00 C ATOM 0 H VAL A 18 94.630 1.769 16.478 1.00 0.00 H new ATOM 0 HA VAL A 18 96.225 2.378 14.273 1.00 0.00 H new ATOM 0 HB VAL A 18 95.728 -0.469 15.079 1.00 0.00 H new ATOM 0 HG11 VAL A 18 98.182 -0.592 14.808 1.00 0.00 H new ATOM 0 HG12 VAL A 18 97.383 0.025 13.342 1.00 0.00 H new ATOM 0 HG13 VAL A 18 98.220 1.148 14.439 1.00 0.00 H new ATOM 0 HG21 VAL A 18 97.205 -0.197 17.027 1.00 0.00 H new ATOM 0 HG22 VAL A 18 97.209 1.564 16.771 1.00 0.00 H new ATOM 0 HG23 VAL A 18 95.696 0.730 17.199 1.00 0.00 H new ATOM 101 N LYS A 19 93.509 0.611 13.698 1.00 0.00 N ATOM 102 CA LYS A 19 92.625 0.115 12.656 1.00 0.00 C ATOM 103 C LYS A 19 92.390 1.204 11.618 1.00 0.00 C ATOM 104 O LYS A 19 92.112 0.918 10.454 1.00 0.00 O ATOM 105 CB LYS A 19 91.292 -0.344 13.252 1.00 0.00 C ATOM 106 CG LYS A 19 91.277 -1.810 13.653 1.00 0.00 C ATOM 107 CD LYS A 19 90.084 -2.541 13.055 1.00 0.00 C ATOM 108 CE LYS A 19 90.402 -3.084 11.671 1.00 0.00 C ATOM 109 NZ LYS A 19 91.280 -4.286 11.733 1.00 0.00 N ATOM 0 H LYS A 19 93.129 0.547 14.643 1.00 0.00 H new ATOM 0 HA LYS A 19 93.097 -0.742 12.175 1.00 0.00 H new ATOM 0 HB2 LYS A 19 91.066 0.266 14.127 1.00 0.00 H new ATOM 0 HB3 LYS A 19 90.499 -0.166 12.526 1.00 0.00 H new ATOM 0 HG2 LYS A 19 92.200 -2.288 13.324 1.00 0.00 H new ATOM 0 HG3 LYS A 19 91.247 -1.891 14.740 1.00 0.00 H new ATOM 0 HD2 LYS A 19 89.792 -3.361 13.711 1.00 0.00 H new ATOM 0 HD3 LYS A 19 89.233 -1.863 12.995 1.00 0.00 H new ATOM 0 HE2 LYS A 19 89.474 -3.339 11.159 1.00 0.00 H new ATOM 0 HE3 LYS A 19 90.890 -2.309 11.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 91.363 -4.705 10.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 92.223 -4.010 12.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 90.868 -4.984 12.385 1.00 0.00 H new ATOM 123 N GLU A 20 92.526 2.456 12.047 1.00 0.00 N ATOM 124 CA GLU A 20 92.351 3.588 11.147 1.00 0.00 C ATOM 125 C GLU A 20 93.605 3.786 10.299 1.00 0.00 C ATOM 126 O GLU A 20 93.560 4.411 9.240 1.00 0.00 O ATOM 127 CB GLU A 20 92.050 4.860 11.943 1.00 0.00 C ATOM 128 CG GLU A 20 90.837 4.737 12.850 1.00 0.00 C ATOM 129 CD GLU A 20 89.539 5.054 12.134 1.00 0.00 C ATOM 130 OE1 GLU A 20 89.110 4.238 11.292 1.00 0.00 O ATOM 131 OE2 GLU A 20 88.950 6.120 12.417 1.00 0.00 O ATOM 0 H GLU A 20 92.756 2.710 13.008 1.00 0.00 H new ATOM 0 HA GLU A 20 91.508 3.380 10.488 1.00 0.00 H new ATOM 0 HB2 GLU A 20 92.921 5.115 12.547 1.00 0.00 H new ATOM 0 HB3 GLU A 20 91.892 5.685 11.248 1.00 0.00 H new ATOM 0 HG2 GLU A 20 90.789 3.724 13.251 1.00 0.00 H new ATOM 0 HG3 GLU A 20 90.953 5.411 13.699 1.00 0.00 H new ATOM 138 N SER A 21 94.722 3.243 10.776 1.00 0.00 N ATOM 139 CA SER A 21 95.993 3.348 10.079 1.00 0.00 C ATOM 140 C SER A 21 96.291 2.073 9.296 1.00 0.00 C ATOM 141 O SER A 21 96.547 2.121 8.093 1.00 0.00 O ATOM 142 CB SER A 21 97.111 3.605 11.078 1.00 0.00 C ATOM 143 OG SER A 21 97.717 4.867 10.857 1.00 0.00 O ATOM 0 H SER A 21 94.768 2.722 11.651 1.00 0.00 H new ATOM 0 HA SER A 21 95.930 4.180 9.378 1.00 0.00 H new ATOM 0 HB2 SER A 21 96.713 3.563 12.092 1.00 0.00 H new ATOM 0 HB3 SER A 21 97.862 2.819 10.997 1.00 0.00 H new ATOM 0 HG SER A 21 98.431 5.007 11.514 1.00 0.00 H new ATOM 149 N LEU A 22 96.252 0.930 9.982 1.00 0.00 N ATOM 150 CA LEU A 22 96.516 -0.348 9.331 1.00 0.00 C ATOM 151 C LEU A 22 95.526 -0.580 8.195 1.00 0.00 C ATOM 152 O LEU A 22 95.770 -1.385 7.297 1.00 0.00 O ATOM 153 CB LEU A 22 96.438 -1.493 10.342 1.00 0.00 C ATOM 154 CG LEU A 22 95.043 -1.764 10.906 1.00 0.00 C ATOM 155 CD1 LEU A 22 94.346 -2.852 10.106 1.00 0.00 C ATOM 156 CD2 LEU A 22 95.128 -2.149 12.375 1.00 0.00 C ATOM 0 H LEU A 22 96.042 0.865 10.978 1.00 0.00 H new ATOM 0 HA LEU A 22 97.524 -0.320 8.917 1.00 0.00 H new ATOM 0 HB2 LEU A 22 96.804 -2.403 9.866 1.00 0.00 H new ATOM 0 HB3 LEU A 22 97.112 -1.273 11.170 1.00 0.00 H new ATOM 0 HG LEU A 22 94.455 -0.850 10.825 1.00 0.00 H new ATOM 0 HD11 LEU A 22 93.355 -3.031 10.522 1.00 0.00 H new ATOM 0 HD12 LEU A 22 94.252 -2.536 9.067 1.00 0.00 H new ATOM 0 HD13 LEU A 22 94.931 -3.770 10.154 1.00 0.00 H new ATOM 0 HD21 LEU A 22 94.126 -2.338 12.760 1.00 0.00 H new ATOM 0 HD22 LEU A 22 95.733 -3.049 12.481 1.00 0.00 H new ATOM 0 HD23 LEU A 22 95.586 -1.336 12.938 1.00 0.00 H new ATOM 168 N SER A 23 94.411 0.141 8.241 1.00 0.00 N ATOM 169 CA SER A 23 93.383 0.029 7.215 1.00 0.00 C ATOM 170 C SER A 23 93.416 1.231 6.274 1.00 0.00 C ATOM 171 O SER A 23 92.816 1.201 5.200 1.00 0.00 O ATOM 172 CB SER A 23 92.000 -0.090 7.860 1.00 0.00 C ATOM 173 OG SER A 23 92.009 -1.034 8.916 1.00 0.00 O ATOM 0 H SER A 23 94.197 0.810 8.980 1.00 0.00 H new ATOM 0 HA SER A 23 93.584 -0.870 6.633 1.00 0.00 H new ATOM 0 HB2 SER A 23 91.688 0.883 8.240 1.00 0.00 H new ATOM 0 HB3 SER A 23 91.269 -0.388 7.108 1.00 0.00 H new ATOM 0 HG SER A 23 92.242 -0.584 9.755 1.00 0.00 H new ATOM 179 N SER A 24 94.122 2.288 6.676 1.00 0.00 N ATOM 180 CA SER A 24 94.222 3.487 5.852 1.00 0.00 C ATOM 181 C SER A 24 95.111 3.249 4.635 1.00 0.00 C ATOM 182 O SER A 24 95.143 4.061 3.710 1.00 0.00 O ATOM 183 CB SER A 24 94.757 4.661 6.674 1.00 0.00 C ATOM 184 OG SER A 24 93.714 5.550 7.036 1.00 0.00 O ATOM 0 H SER A 24 94.628 2.336 7.560 1.00 0.00 H new ATOM 0 HA SER A 24 93.220 3.731 5.499 1.00 0.00 H new ATOM 0 HB2 SER A 24 95.247 4.286 7.572 1.00 0.00 H new ATOM 0 HB3 SER A 24 95.512 5.197 6.099 1.00 0.00 H new ATOM 0 HG SER A 24 93.600 5.541 8.009 1.00 0.00 H new ATOM 190 N TYR A 25 95.817 2.125 4.632 1.00 0.00 N ATOM 191 CA TYR A 25 96.689 1.775 3.519 1.00 0.00 C ATOM 192 C TYR A 25 96.028 0.713 2.650 1.00 0.00 C ATOM 193 O TYR A 25 96.441 0.477 1.515 1.00 0.00 O ATOM 194 CB TYR A 25 98.040 1.275 4.030 1.00 0.00 C ATOM 195 CG TYR A 25 98.999 2.386 4.394 1.00 0.00 C ATOM 196 CD1 TYR A 25 99.027 2.912 5.681 1.00 0.00 C ATOM 197 CD2 TYR A 25 99.876 2.911 3.453 1.00 0.00 C ATOM 198 CE1 TYR A 25 99.902 3.926 6.018 1.00 0.00 C ATOM 199 CE2 TYR A 25 100.753 3.926 3.782 1.00 0.00 C ATOM 200 CZ TYR A 25 100.763 4.431 5.066 1.00 0.00 C ATOM 201 OH TYR A 25 101.634 5.443 5.397 1.00 0.00 O ATOM 0 H TYR A 25 95.802 1.441 5.388 1.00 0.00 H new ATOM 0 HA TYR A 25 96.858 2.668 2.918 1.00 0.00 H new ATOM 0 HB2 TYR A 25 97.878 0.646 4.905 1.00 0.00 H new ATOM 0 HB3 TYR A 25 98.498 0.647 3.266 1.00 0.00 H new ATOM 0 HD1 TYR A 25 98.353 2.521 6.429 1.00 0.00 H new ATOM 0 HD2 TYR A 25 99.872 2.519 2.447 1.00 0.00 H new ATOM 0 HE1 TYR A 25 99.912 4.322 7.023 1.00 0.00 H new ATOM 0 HE2 TYR A 25 101.428 4.323 3.038 1.00 0.00 H new ATOM 0 HH TYR A 25 102.171 5.682 4.613 1.00 0.00 H new ATOM 211 N TRP A 26 94.981 0.093 3.185 1.00 0.00 N ATOM 212 CA TRP A 26 94.243 -0.923 2.454 1.00 0.00 C ATOM 213 C TRP A 26 93.100 -0.267 1.694 1.00 0.00 C ATOM 214 O TRP A 26 92.693 -0.733 0.629 1.00 0.00 O ATOM 215 CB TRP A 26 93.703 -1.991 3.407 1.00 0.00 C ATOM 216 CG TRP A 26 92.938 -3.076 2.714 1.00 0.00 C ATOM 217 CD1 TRP A 26 91.583 -3.159 2.567 1.00 0.00 C ATOM 218 CD2 TRP A 26 93.483 -4.235 2.073 1.00 0.00 C ATOM 219 NE1 TRP A 26 91.253 -4.297 1.874 1.00 0.00 N ATOM 220 CE2 TRP A 26 92.400 -4.974 1.559 1.00 0.00 C ATOM 221 CE3 TRP A 26 94.780 -4.718 1.881 1.00 0.00 C ATOM 222 CZ2 TRP A 26 92.577 -6.171 0.868 1.00 0.00 C ATOM 223 CZ3 TRP A 26 94.955 -5.906 1.195 1.00 0.00 C ATOM 224 CH2 TRP A 26 93.858 -6.620 0.695 1.00 0.00 C ATOM 0 H TRP A 26 94.627 0.279 4.123 1.00 0.00 H new ATOM 0 HA TRP A 26 94.915 -1.410 1.748 1.00 0.00 H new ATOM 0 HB2 TRP A 26 94.536 -2.435 3.952 1.00 0.00 H new ATOM 0 HB3 TRP A 26 93.057 -1.515 4.145 1.00 0.00 H new ATOM 0 HD1 TRP A 26 90.874 -2.435 2.941 1.00 0.00 H new ATOM 0 HE1 TRP A 26 90.306 -4.591 1.633 1.00 0.00 H new ATOM 0 HE3 TRP A 26 95.631 -4.173 2.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 91.733 -6.725 0.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 95.953 -6.289 1.042 1.00 0.00 H new ATOM 0 HH2 TRP A 26 94.027 -7.544 0.162 1.00 0.00 H new ATOM 235 N GLU A 27 92.601 0.834 2.247 1.00 0.00 N ATOM 236 CA GLU A 27 91.520 1.579 1.622 1.00 0.00 C ATOM 237 C GLU A 27 92.075 2.550 0.586 1.00 0.00 C ATOM 238 O GLU A 27 91.364 2.982 -0.321 1.00 0.00 O ATOM 239 CB GLU A 27 90.711 2.337 2.675 1.00 0.00 C ATOM 240 CG GLU A 27 91.552 3.262 3.539 1.00 0.00 C ATOM 241 CD GLU A 27 91.070 4.700 3.500 1.00 0.00 C ATOM 242 OE1 GLU A 27 89.990 4.979 4.063 1.00 0.00 O ATOM 243 OE2 GLU A 27 91.771 5.546 2.907 1.00 0.00 O ATOM 0 H GLU A 27 92.930 1.228 3.128 1.00 0.00 H new ATOM 0 HA GLU A 27 90.860 0.871 1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 27 89.939 2.922 2.176 1.00 0.00 H new ATOM 0 HB3 GLU A 27 90.201 1.618 3.316 1.00 0.00 H new ATOM 0 HG2 GLU A 27 91.535 2.905 4.569 1.00 0.00 H new ATOM 0 HG3 GLU A 27 92.589 3.222 3.205 1.00 0.00 H new ATOM 250 N SER A 28 93.356 2.881 0.723 1.00 0.00 N ATOM 251 CA SER A 28 94.013 3.788 -0.204 1.00 0.00 C ATOM 252 C SER A 28 94.409 3.047 -1.468 1.00 0.00 C ATOM 253 O SER A 28 94.199 3.530 -2.581 1.00 0.00 O ATOM 254 CB SER A 28 95.247 4.402 0.450 1.00 0.00 C ATOM 255 OG SER A 28 95.575 5.648 -0.138 1.00 0.00 O ATOM 0 H SER A 28 93.958 2.532 1.469 1.00 0.00 H new ATOM 0 HA SER A 28 93.318 4.586 -0.467 1.00 0.00 H new ATOM 0 HB2 SER A 28 95.067 4.537 1.516 1.00 0.00 H new ATOM 0 HB3 SER A 28 96.091 3.719 0.353 1.00 0.00 H new ATOM 0 HG SER A 28 96.368 6.019 0.302 1.00 0.00 H new ATOM 261 N ALA A 29 94.971 1.860 -1.284 1.00 0.00 N ATOM 262 CA ALA A 29 95.386 1.032 -2.409 1.00 0.00 C ATOM 263 C ALA A 29 94.243 0.885 -3.406 1.00 0.00 C ATOM 264 O ALA A 29 94.463 0.755 -4.610 1.00 0.00 O ATOM 265 CB ALA A 29 95.849 -0.333 -1.922 1.00 0.00 C ATOM 0 H ALA A 29 95.150 1.449 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 29 96.222 1.519 -2.910 1.00 0.00 H new ATOM 0 HB1 ALA A 29 96.155 -0.939 -2.775 1.00 0.00 H new ATOM 0 HB2 ALA A 29 96.692 -0.210 -1.242 1.00 0.00 H new ATOM 0 HB3 ALA A 29 95.031 -0.829 -1.399 1.00 0.00 H new ATOM 271 N LYS A 30 93.017 0.925 -2.890 1.00 0.00 N ATOM 272 CA LYS A 30 91.831 0.815 -3.726 1.00 0.00 C ATOM 273 C LYS A 30 91.404 2.192 -4.223 1.00 0.00 C ATOM 274 O LYS A 30 90.815 2.320 -5.297 1.00 0.00 O ATOM 275 CB LYS A 30 90.689 0.162 -2.946 1.00 0.00 C ATOM 276 CG LYS A 30 89.829 -0.766 -3.788 1.00 0.00 C ATOM 277 CD LYS A 30 88.561 -1.170 -3.055 1.00 0.00 C ATOM 278 CE LYS A 30 88.027 -2.501 -3.556 1.00 0.00 C ATOM 279 NZ LYS A 30 87.320 -2.360 -4.859 1.00 0.00 N ATOM 0 H LYS A 30 92.822 1.033 -1.895 1.00 0.00 H new ATOM 0 HA LYS A 30 92.071 0.190 -4.586 1.00 0.00 H new ATOM 0 HB2 LYS A 30 91.106 -0.401 -2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 30 90.058 0.942 -2.521 1.00 0.00 H new ATOM 0 HG2 LYS A 30 89.568 -0.272 -4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 30 90.400 -1.657 -4.047 1.00 0.00 H new ATOM 0 HD2 LYS A 30 88.763 -1.237 -1.986 1.00 0.00 H new ATOM 0 HD3 LYS A 30 87.802 -0.399 -3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 30 88.852 -3.205 -3.665 1.00 0.00 H new ATOM 0 HE3 LYS A 30 87.345 -2.920 -2.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 86.971 -3.290 -5.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 86.518 -1.708 -4.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 87.977 -1.984 -5.572 1.00 0.00 H new ATOM 293 N THR A 31 91.712 3.223 -3.438 1.00 0.00 N ATOM 294 CA THR A 31 91.365 4.590 -3.805 1.00 0.00 C ATOM 295 C THR A 31 92.253 5.085 -4.942 1.00 0.00 C ATOM 296 O THR A 31 91.834 5.905 -5.758 1.00 0.00 O ATOM 297 CB THR A 31 91.500 5.517 -2.595 1.00 0.00 C ATOM 298 OG1 THR A 31 90.696 5.061 -1.522 1.00 0.00 O ATOM 299 CG2 THR A 31 91.106 6.948 -2.890 1.00 0.00 C ATOM 0 H THR A 31 92.200 3.136 -2.547 1.00 0.00 H new ATOM 0 HA THR A 31 90.329 4.599 -4.144 1.00 0.00 H new ATOM 0 HB THR A 31 92.558 5.496 -2.332 1.00 0.00 H new ATOM 0 HG1 THR A 31 90.941 4.139 -1.298 1.00 0.00 H new ATOM 0 HG21 THR A 31 91.225 7.551 -1.990 1.00 0.00 H new ATOM 0 HG22 THR A 31 91.743 7.345 -3.680 1.00 0.00 H new ATOM 0 HG23 THR A 31 90.065 6.980 -3.213 1.00 0.00 H new ATOM 307 N ALA A 32 93.482 4.579 -4.990 1.00 0.00 N ATOM 308 CA ALA A 32 94.428 4.967 -6.028 1.00 0.00 C ATOM 309 C ALA A 32 94.731 3.801 -6.964 1.00 0.00 C ATOM 310 O ALA A 32 95.752 3.795 -7.653 1.00 0.00 O ATOM 311 CB ALA A 32 95.712 5.492 -5.403 1.00 0.00 C ATOM 0 H ALA A 32 93.845 3.899 -4.321 1.00 0.00 H new ATOM 0 HA ALA A 32 93.972 5.762 -6.619 1.00 0.00 H new ATOM 0 HB1 ALA A 32 96.409 5.778 -6.190 1.00 0.00 H new ATOM 0 HB2 ALA A 32 95.487 6.361 -4.784 1.00 0.00 H new ATOM 0 HB3 ALA A 32 96.161 4.714 -4.786 1.00 0.00 H new ATOM 317 N ALA A 33 93.837 2.816 -6.991 1.00 0.00 N ATOM 318 CA ALA A 33 94.011 1.650 -7.848 1.00 0.00 C ATOM 319 C ALA A 33 93.342 1.868 -9.198 1.00 0.00 C ATOM 320 O ALA A 33 93.978 1.744 -10.244 1.00 0.00 O ATOM 321 CB ALA A 33 93.454 0.407 -7.171 1.00 0.00 C ATOM 0 H ALA A 33 92.986 2.803 -6.429 1.00 0.00 H new ATOM 0 HA ALA A 33 95.078 1.505 -8.017 1.00 0.00 H new ATOM 0 HB1 ALA A 33 93.591 -0.455 -7.824 1.00 0.00 H new ATOM 0 HB2 ALA A 33 93.980 0.238 -6.231 1.00 0.00 H new ATOM 0 HB3 ALA A 33 92.391 0.546 -6.973 1.00 0.00 H new ATOM 327 N GLN A 34 92.054 2.199 -9.169 1.00 0.00 N ATOM 328 CA GLN A 34 91.300 2.440 -10.395 1.00 0.00 C ATOM 329 C GLN A 34 91.979 3.504 -11.251 1.00 0.00 C ATOM 330 O GLN A 34 91.794 3.548 -12.468 1.00 0.00 O ATOM 331 CB GLN A 34 89.869 2.868 -10.064 1.00 0.00 C ATOM 332 CG GLN A 34 88.863 2.512 -11.146 1.00 0.00 C ATOM 333 CD GLN A 34 87.428 2.697 -10.691 1.00 0.00 C ATOM 334 OE1 GLN A 34 86.872 3.792 -10.784 1.00 0.00 O ATOM 335 NE2 GLN A 34 86.822 1.625 -10.195 1.00 0.00 N ATOM 0 H GLN A 34 91.512 2.306 -8.312 1.00 0.00 H new ATOM 0 HA GLN A 34 91.270 1.510 -10.962 1.00 0.00 H new ATOM 0 HB2 GLN A 34 89.565 2.399 -9.128 1.00 0.00 H new ATOM 0 HB3 GLN A 34 89.849 3.946 -9.901 1.00 0.00 H new ATOM 0 HG2 GLN A 34 89.045 3.132 -12.024 1.00 0.00 H new ATOM 0 HG3 GLN A 34 89.013 1.476 -11.450 1.00 0.00 H new ATOM 0 HE21 GLN A 34 87.322 0.738 -10.137 1.00 0.00 H new ATOM 0 HE22 GLN A 34 85.857 1.689 -9.872 1.00 0.00 H new ATOM 344 N ASN A 35 92.770 4.355 -10.609 1.00 0.00 N ATOM 345 CA ASN A 35 93.484 5.415 -11.307 1.00 0.00 C ATOM 346 C ASN A 35 94.695 4.852 -12.038 1.00 0.00 C ATOM 347 O ASN A 35 94.783 4.917 -13.264 1.00 0.00 O ATOM 348 CB ASN A 35 93.930 6.485 -10.314 1.00 0.00 C ATOM 349 CG ASN A 35 94.048 7.857 -10.951 1.00 0.00 C ATOM 350 OD1 ASN A 35 93.318 8.783 -10.600 1.00 0.00 O ATOM 351 ND2 ASN A 35 94.973 7.991 -11.896 1.00 0.00 N ATOM 0 H ASN A 35 92.933 4.331 -9.602 1.00 0.00 H new ATOM 0 HA ASN A 35 92.811 5.862 -12.039 1.00 0.00 H new ATOM 0 HB2 ASN A 35 93.218 6.531 -9.490 1.00 0.00 H new ATOM 0 HB3 ASN A 35 94.893 6.202 -9.888 1.00 0.00 H new ATOM 0 HD21 ASN A 35 95.100 8.889 -12.362 1.00 0.00 H new ATOM 0 HD22 ASN A 35 95.556 7.195 -12.155 1.00 0.00 H new ATOM 835 N ILE A 66 122.085 -2.365 4.496 1.00 0.00 N ATOM 836 CA ILE A 66 122.811 -1.375 5.278 1.00 0.00 C ATOM 837 C ILE A 66 122.674 -1.644 6.774 1.00 0.00 C ATOM 838 O ILE A 66 123.417 -1.086 7.581 1.00 0.00 O ATOM 839 CB ILE A 66 122.312 0.051 4.981 1.00 0.00 C ATOM 840 CG1 ILE A 66 122.047 0.229 3.484 1.00 0.00 C ATOM 841 CG2 ILE A 66 123.321 1.080 5.469 1.00 0.00 C ATOM 842 CD1 ILE A 66 121.374 1.539 3.140 1.00 0.00 C ATOM 0 HA ILE A 66 123.859 -1.455 4.991 1.00 0.00 H new ATOM 0 HB ILE A 66 121.375 0.205 5.516 1.00 0.00 H new ATOM 0 HG12 ILE A 66 122.993 0.164 2.946 1.00 0.00 H new ATOM 0 HG13 ILE A 66 121.423 -0.593 3.134 1.00 0.00 H new ATOM 0 HG21 ILE A 66 122.953 2.082 5.251 1.00 0.00 H new ATOM 0 HG22 ILE A 66 123.461 0.971 6.544 1.00 0.00 H new ATOM 0 HG23 ILE A 66 124.273 0.925 4.961 1.00 0.00 H new ATOM 0 HD11 ILE A 66 121.218 1.596 2.063 1.00 0.00 H new ATOM 0 HD12 ILE A 66 120.412 1.599 3.650 1.00 0.00 H new ATOM 0 HD13 ILE A 66 122.006 2.368 3.459 1.00 0.00 H new ATOM 854 N PHE A 67 121.718 -2.500 7.143 1.00 0.00 N ATOM 855 CA PHE A 67 121.485 -2.842 8.546 1.00 0.00 C ATOM 856 C PHE A 67 122.804 -3.040 9.291 1.00 0.00 C ATOM 857 O PHE A 67 122.905 -2.753 10.484 1.00 0.00 O ATOM 858 CB PHE A 67 120.629 -4.107 8.648 1.00 0.00 C ATOM 859 CG PHE A 67 119.314 -3.888 9.341 1.00 0.00 C ATOM 860 CD1 PHE A 67 118.202 -3.469 8.627 1.00 0.00 C ATOM 861 CD2 PHE A 67 119.190 -4.102 10.704 1.00 0.00 C ATOM 862 CE1 PHE A 67 116.991 -3.267 9.262 1.00 0.00 C ATOM 863 CE2 PHE A 67 117.982 -3.902 11.344 1.00 0.00 C ATOM 864 CZ PHE A 67 116.881 -3.483 10.622 1.00 0.00 C ATOM 0 H PHE A 67 121.093 -2.969 6.488 1.00 0.00 H new ATOM 0 HA PHE A 67 120.953 -2.012 9.011 1.00 0.00 H new ATOM 0 HB2 PHE A 67 120.442 -4.491 7.645 1.00 0.00 H new ATOM 0 HB3 PHE A 67 121.190 -4.873 9.184 1.00 0.00 H new ATOM 0 HD1 PHE A 67 118.283 -3.299 7.564 1.00 0.00 H new ATOM 0 HD2 PHE A 67 120.048 -4.429 11.273 1.00 0.00 H new ATOM 0 HE1 PHE A 67 116.131 -2.941 8.695 1.00 0.00 H new ATOM 0 HE2 PHE A 67 117.898 -4.073 12.407 1.00 0.00 H new ATOM 0 HZ PHE A 67 115.936 -3.325 11.120 1.00 0.00 H new ATOM 874 N THR A 68 123.812 -3.526 8.574 1.00 0.00 N ATOM 875 CA THR A 68 125.127 -3.753 9.160 1.00 0.00 C ATOM 876 C THR A 68 126.093 -2.642 8.759 1.00 0.00 C ATOM 877 O THR A 68 127.045 -2.345 9.481 1.00 0.00 O ATOM 878 CB THR A 68 125.679 -5.110 8.722 1.00 0.00 C ATOM 879 OG1 THR A 68 124.639 -6.068 8.629 1.00 0.00 O ATOM 880 CG2 THR A 68 126.727 -5.661 9.664 1.00 0.00 C ATOM 0 H THR A 68 123.743 -3.770 7.586 1.00 0.00 H new ATOM 0 HA THR A 68 125.022 -3.749 10.245 1.00 0.00 H new ATOM 0 HB THR A 68 126.142 -4.934 7.751 1.00 0.00 H new ATOM 0 HG1 THR A 68 125.012 -6.929 8.346 1.00 0.00 H new ATOM 0 HG21 THR A 68 127.077 -6.625 9.295 1.00 0.00 H new ATOM 0 HG22 THR A 68 127.566 -4.968 9.720 1.00 0.00 H new ATOM 0 HG23 THR A 68 126.294 -5.788 10.656 1.00 0.00 H new ATOM 888 N ASP A 69 125.837 -2.026 7.609 1.00 0.00 N ATOM 889 CA ASP A 69 126.682 -0.944 7.121 1.00 0.00 C ATOM 890 C ASP A 69 126.492 0.305 7.974 1.00 0.00 C ATOM 891 O ASP A 69 127.446 1.031 8.253 1.00 0.00 O ATOM 892 CB ASP A 69 126.361 -0.632 5.659 1.00 0.00 C ATOM 893 CG ASP A 69 127.596 -0.267 4.860 1.00 0.00 C ATOM 894 OD1 ASP A 69 128.388 -1.178 4.539 1.00 0.00 O ATOM 895 OD2 ASP A 69 127.773 0.932 4.555 1.00 0.00 O ATOM 0 H ASP A 69 125.053 -2.258 7.000 1.00 0.00 H new ATOM 0 HA ASP A 69 127.722 -1.263 7.191 1.00 0.00 H new ATOM 0 HB2 ASP A 69 125.880 -1.497 5.203 1.00 0.00 H new ATOM 0 HB3 ASP A 69 125.647 0.190 5.614 1.00 0.00 H new ATOM 900 N GLN A 70 125.253 0.543 8.392 1.00 0.00 N ATOM 901 CA GLN A 70 124.937 1.697 9.223 1.00 0.00 C ATOM 902 C GLN A 70 125.618 1.582 10.582 1.00 0.00 C ATOM 903 O GLN A 70 125.958 2.588 11.205 1.00 0.00 O ATOM 904 CB GLN A 70 123.422 1.823 9.405 1.00 0.00 C ATOM 905 CG GLN A 70 122.941 3.259 9.518 1.00 0.00 C ATOM 906 CD GLN A 70 123.257 4.079 8.282 1.00 0.00 C ATOM 907 OE1 GLN A 70 123.336 3.548 7.174 1.00 0.00 O ATOM 908 NE2 GLN A 70 123.440 5.382 8.467 1.00 0.00 N ATOM 0 H GLN A 70 124.452 -0.048 8.169 1.00 0.00 H new ATOM 0 HA GLN A 70 125.308 2.591 8.722 1.00 0.00 H new ATOM 0 HB2 GLN A 70 122.922 1.346 8.562 1.00 0.00 H new ATOM 0 HB3 GLN A 70 123.125 1.278 10.301 1.00 0.00 H new ATOM 0 HG2 GLN A 70 121.864 3.265 9.688 1.00 0.00 H new ATOM 0 HG3 GLN A 70 123.404 3.726 10.387 1.00 0.00 H new ATOM 0 HE21 GLN A 70 123.365 5.780 9.403 1.00 0.00 H new ATOM 0 HE22 GLN A 70 123.655 5.985 7.673 1.00 0.00 H new ATOM 917 N VAL A 71 125.817 0.347 11.035 1.00 0.00 N ATOM 918 CA VAL A 71 126.459 0.096 12.316 1.00 0.00 C ATOM 919 C VAL A 71 127.977 0.153 12.182 1.00 0.00 C ATOM 920 O VAL A 71 128.662 0.754 13.010 1.00 0.00 O ATOM 921 CB VAL A 71 126.048 -1.278 12.875 1.00 0.00 C ATOM 922 CG1 VAL A 71 126.759 -1.567 14.191 1.00 0.00 C ATOM 923 CG2 VAL A 71 124.539 -1.351 13.051 1.00 0.00 C ATOM 0 H VAL A 71 125.541 -0.495 10.530 1.00 0.00 H new ATOM 0 HA VAL A 71 126.132 0.874 13.006 1.00 0.00 H new ATOM 0 HB VAL A 71 126.349 -2.041 12.157 1.00 0.00 H new ATOM 0 HG11 VAL A 71 126.451 -2.544 14.564 1.00 0.00 H new ATOM 0 HG12 VAL A 71 127.837 -1.564 14.030 1.00 0.00 H new ATOM 0 HG13 VAL A 71 126.498 -0.801 14.921 1.00 0.00 H new ATOM 0 HG21 VAL A 71 124.266 -2.329 13.447 1.00 0.00 H new ATOM 0 HG22 VAL A 71 124.216 -0.575 13.745 1.00 0.00 H new ATOM 0 HG23 VAL A 71 124.053 -1.201 12.087 1.00 0.00 H new ATOM 933 N LEU A 72 128.495 -0.475 11.132 1.00 0.00 N ATOM 934 CA LEU A 72 129.932 -0.497 10.885 1.00 0.00 C ATOM 935 C LEU A 72 130.471 0.919 10.698 1.00 0.00 C ATOM 936 O LEU A 72 131.634 1.195 10.994 1.00 0.00 O ATOM 937 CB LEU A 72 130.247 -1.344 9.650 1.00 0.00 C ATOM 938 CG LEU A 72 130.636 -2.794 9.943 1.00 0.00 C ATOM 939 CD1 LEU A 72 129.396 -3.659 10.102 1.00 0.00 C ATOM 940 CD2 LEU A 72 131.529 -3.337 8.838 1.00 0.00 C ATOM 0 H LEU A 72 127.941 -0.976 10.438 1.00 0.00 H new ATOM 0 HA LEU A 72 130.419 -0.941 11.753 1.00 0.00 H new ATOM 0 HB2 LEU A 72 129.376 -1.343 8.995 1.00 0.00 H new ATOM 0 HB3 LEU A 72 131.060 -0.870 9.100 1.00 0.00 H new ATOM 0 HG LEU A 72 131.192 -2.819 10.880 1.00 0.00 H new ATOM 0 HD11 LEU A 72 129.694 -4.687 10.310 1.00 0.00 H new ATOM 0 HD12 LEU A 72 128.793 -3.282 10.928 1.00 0.00 H new ATOM 0 HD13 LEU A 72 128.811 -3.629 9.182 1.00 0.00 H new ATOM 0 HD21 LEU A 72 131.797 -4.370 9.061 1.00 0.00 H new ATOM 0 HD22 LEU A 72 130.997 -3.298 7.888 1.00 0.00 H new ATOM 0 HD23 LEU A 72 132.434 -2.733 8.772 1.00 0.00 H new ATOM 952 N SER A 73 129.618 1.813 10.209 1.00 0.00 N ATOM 953 CA SER A 73 130.010 3.200 9.985 1.00 0.00 C ATOM 954 C SER A 73 130.027 3.977 11.296 1.00 0.00 C ATOM 955 O SER A 73 130.731 4.979 11.425 1.00 0.00 O ATOM 956 CB SER A 73 129.056 3.870 8.996 1.00 0.00 C ATOM 957 OG SER A 73 127.744 3.348 9.117 1.00 0.00 O ATOM 0 H SER A 73 128.651 1.602 9.960 1.00 0.00 H new ATOM 0 HA SER A 73 131.016 3.203 9.566 1.00 0.00 H new ATOM 0 HB2 SER A 73 129.040 4.945 9.173 1.00 0.00 H new ATOM 0 HB3 SER A 73 129.418 3.720 7.979 1.00 0.00 H new ATOM 0 HG SER A 73 127.570 2.725 8.380 1.00 0.00 H new ATOM 963 N VAL A 74 129.250 3.509 12.270 1.00 0.00 N ATOM 964 CA VAL A 74 129.183 4.163 13.571 1.00 0.00 C ATOM 965 C VAL A 74 130.558 4.225 14.215 1.00 0.00 C ATOM 966 O VAL A 74 130.862 5.148 14.967 1.00 0.00 O ATOM 967 CB VAL A 74 128.192 3.448 14.508 1.00 0.00 C ATOM 968 CG1 VAL A 74 128.294 3.983 15.931 1.00 0.00 C ATOM 969 CG2 VAL A 74 126.782 3.607 13.974 1.00 0.00 C ATOM 0 H VAL A 74 128.660 2.682 12.182 1.00 0.00 H new ATOM 0 HA VAL A 74 128.825 5.180 13.408 1.00 0.00 H new ATOM 0 HB VAL A 74 128.445 2.388 14.539 1.00 0.00 H new ATOM 0 HG11 VAL A 74 127.582 3.459 16.569 1.00 0.00 H new ATOM 0 HG12 VAL A 74 129.304 3.824 16.308 1.00 0.00 H new ATOM 0 HG13 VAL A 74 128.068 5.049 15.936 1.00 0.00 H new ATOM 0 HG21 VAL A 74 126.082 3.100 14.638 1.00 0.00 H new ATOM 0 HG22 VAL A 74 126.530 4.666 13.921 1.00 0.00 H new ATOM 0 HG23 VAL A 74 126.719 3.169 12.978 1.00 0.00 H new