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 Set 1.1: A 19 LYS NZ :NH3+ -144:sc= 0.703 (180deg=-1.82) USER MOD Set 1.2: A 23 SER OG : rot 76:sc= 1.95 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0426 K(o=-0.043,f=-1.3!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 19:sc= 0.277 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 50:sc= -0.0373 USER MOD Single : A 34 GLN : amide:sc= -0.025 X(o=-0.025,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.086 K(o=-0.086,f=-2.1!) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 73 SER OG : rot 78:sc= 0.116 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 80.371 -12.910 -2.122 1.00 0.00 N ATOM 36 CA LEU A 15 80.192 -11.464 -2.139 1.00 0.00 C ATOM 37 C LEU A 15 81.492 -10.765 -1.759 1.00 0.00 C ATOM 38 O LEU A 15 81.788 -9.673 -2.242 1.00 0.00 O ATOM 39 CB LEU A 15 79.074 -11.053 -1.180 1.00 0.00 C ATOM 40 CG LEU A 15 79.331 -11.381 0.292 1.00 0.00 C ATOM 41 CD1 LEU A 15 80.031 -10.223 0.984 1.00 0.00 C ATOM 42 CD2 LEU A 15 78.024 -11.716 0.997 1.00 0.00 C ATOM 0 HA LEU A 15 79.914 -11.163 -3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 15 78.912 -9.979 -1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 15 78.151 -11.543 -1.490 1.00 0.00 H new ATOM 0 HG LEU A 15 79.983 -12.253 0.342 1.00 0.00 H new ATOM 0 HD11 LEU A 15 80.205 -10.476 2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 15 80.985 -10.029 0.494 1.00 0.00 H new ATOM 0 HD13 LEU A 15 79.406 -9.332 0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 15 78.224 -11.947 2.043 1.00 0.00 H new ATOM 0 HD22 LEU A 15 77.349 -10.862 0.936 1.00 0.00 H new ATOM 0 HD23 LEU A 15 77.562 -12.579 0.517 1.00 0.00 H new ATOM 54 N THR A 16 82.268 -11.411 -0.894 1.00 0.00 N ATOM 55 CA THR A 16 83.542 -10.857 -0.451 1.00 0.00 C ATOM 56 C THR A 16 84.564 -10.890 -1.581 1.00 0.00 C ATOM 57 O THR A 16 85.475 -10.064 -1.627 1.00 0.00 O ATOM 58 CB THR A 16 84.071 -11.634 0.756 1.00 0.00 C ATOM 59 OG1 THR A 16 83.037 -11.859 1.699 1.00 0.00 O ATOM 60 CG2 THR A 16 85.201 -10.926 1.473 1.00 0.00 C ATOM 0 H THR A 16 82.037 -12.317 -0.487 1.00 0.00 H new ATOM 0 HA THR A 16 83.379 -9.820 -0.159 1.00 0.00 H new ATOM 0 HB THR A 16 84.449 -12.574 0.353 1.00 0.00 H new ATOM 0 HG1 THR A 16 83.394 -12.359 2.463 1.00 0.00 H new ATOM 0 HG21 THR A 16 85.530 -11.530 2.319 1.00 0.00 H new ATOM 0 HG22 THR A 16 86.034 -10.780 0.785 1.00 0.00 H new ATOM 0 HG23 THR A 16 84.854 -9.957 1.832 1.00 0.00 H new ATOM 68 N GLN A 17 84.404 -11.841 -2.497 1.00 0.00 N ATOM 69 CA GLN A 17 85.317 -11.959 -3.624 1.00 0.00 C ATOM 70 C GLN A 17 85.276 -10.689 -4.470 1.00 0.00 C ATOM 71 O GLN A 17 86.311 -10.088 -4.755 1.00 0.00 O ATOM 72 CB GLN A 17 84.972 -13.198 -4.468 1.00 0.00 C ATOM 73 CG GLN A 17 84.234 -12.894 -5.764 1.00 0.00 C ATOM 74 CD GLN A 17 84.252 -14.058 -6.735 1.00 0.00 C ATOM 75 OE1 GLN A 17 85.204 -14.838 -6.768 1.00 0.00 O ATOM 76 NE2 GLN A 17 83.197 -14.182 -7.531 1.00 0.00 N ATOM 0 H GLN A 17 83.656 -12.535 -2.480 1.00 0.00 H new ATOM 0 HA GLN A 17 86.331 -12.083 -3.245 1.00 0.00 H new ATOM 0 HB2 GLN A 17 85.894 -13.728 -4.706 1.00 0.00 H new ATOM 0 HB3 GLN A 17 84.362 -13.873 -3.867 1.00 0.00 H new ATOM 0 HG2 GLN A 17 83.201 -12.632 -5.536 1.00 0.00 H new ATOM 0 HG3 GLN A 17 84.686 -12.023 -6.239 1.00 0.00 H new ATOM 0 HE21 GLN A 17 82.430 -13.512 -7.469 1.00 0.00 H new ATOM 0 HE22 GLN A 17 83.153 -14.947 -8.204 1.00 0.00 H new ATOM 85 N VAL A 18 84.069 -10.280 -4.860 1.00 0.00 N ATOM 86 CA VAL A 18 83.905 -9.074 -5.662 1.00 0.00 C ATOM 87 C VAL A 18 84.398 -7.874 -4.879 1.00 0.00 C ATOM 88 O VAL A 18 84.974 -6.945 -5.442 1.00 0.00 O ATOM 89 CB VAL A 18 82.441 -8.826 -6.077 1.00 0.00 C ATOM 90 CG1 VAL A 18 82.386 -7.998 -7.352 1.00 0.00 C ATOM 91 CG2 VAL A 18 81.686 -10.136 -6.256 1.00 0.00 C ATOM 0 H VAL A 18 83.199 -10.763 -4.635 1.00 0.00 H new ATOM 0 HA VAL A 18 84.488 -9.217 -6.572 1.00 0.00 H new ATOM 0 HB VAL A 18 81.954 -8.270 -5.276 1.00 0.00 H new ATOM 0 HG11 VAL A 18 81.346 -7.831 -7.633 1.00 0.00 H new ATOM 0 HG12 VAL A 18 82.875 -7.039 -7.184 1.00 0.00 H new ATOM 0 HG13 VAL A 18 82.897 -8.530 -8.154 1.00 0.00 H new ATOM 0 HG21 VAL A 18 80.657 -9.926 -6.548 1.00 0.00 H new ATOM 0 HG22 VAL A 18 82.169 -10.731 -7.031 1.00 0.00 H new ATOM 0 HG23 VAL A 18 81.690 -10.690 -5.317 1.00 0.00 H new ATOM 101 N LYS A 19 84.188 -7.911 -3.567 1.00 0.00 N ATOM 102 CA LYS A 19 84.634 -6.834 -2.699 1.00 0.00 C ATOM 103 C LYS A 19 86.130 -6.612 -2.881 1.00 0.00 C ATOM 104 O LYS A 19 86.638 -5.513 -2.660 1.00 0.00 O ATOM 105 CB LYS A 19 84.316 -7.154 -1.236 1.00 0.00 C ATOM 106 CG LYS A 19 83.556 -6.047 -0.523 1.00 0.00 C ATOM 107 CD LYS A 19 84.410 -5.381 0.545 1.00 0.00 C ATOM 108 CE LYS A 19 83.864 -4.012 0.920 1.00 0.00 C ATOM 109 NZ LYS A 19 83.947 -3.051 -0.214 1.00 0.00 N ATOM 0 H LYS A 19 83.713 -8.674 -3.085 1.00 0.00 H new ATOM 0 HA LYS A 19 84.103 -5.921 -2.970 1.00 0.00 H new ATOM 0 HB2 LYS A 19 83.730 -8.072 -1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 19 85.248 -7.345 -0.704 1.00 0.00 H new ATOM 0 HG2 LYS A 19 83.232 -5.301 -1.249 1.00 0.00 H new ATOM 0 HG3 LYS A 19 82.656 -6.458 -0.066 1.00 0.00 H new ATOM 0 HD2 LYS A 19 84.446 -6.015 1.431 1.00 0.00 H new ATOM 0 HD3 LYS A 19 85.433 -5.279 0.183 1.00 0.00 H new ATOM 0 HE2 LYS A 19 82.826 -4.110 1.238 1.00 0.00 H new ATOM 0 HE3 LYS A 19 84.422 -3.619 1.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 84.166 -2.102 0.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 84.696 -3.352 -0.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 83.037 -3.027 -0.716 1.00 0.00 H new ATOM 123 N GLU A 20 86.826 -7.663 -3.309 1.00 0.00 N ATOM 124 CA GLU A 20 88.260 -7.574 -3.547 1.00 0.00 C ATOM 125 C GLU A 20 88.528 -6.892 -4.885 1.00 0.00 C ATOM 126 O GLU A 20 89.601 -6.332 -5.107 1.00 0.00 O ATOM 127 CB GLU A 20 88.893 -8.966 -3.532 1.00 0.00 C ATOM 128 CG GLU A 20 88.514 -9.795 -2.316 1.00 0.00 C ATOM 129 CD GLU A 20 89.621 -9.851 -1.281 1.00 0.00 C ATOM 130 OE1 GLU A 20 90.469 -8.934 -1.268 1.00 0.00 O ATOM 131 OE2 GLU A 20 89.639 -10.810 -0.482 1.00 0.00 O ATOM 0 H GLU A 20 86.421 -8.580 -3.496 1.00 0.00 H new ATOM 0 HA GLU A 20 88.707 -6.980 -2.750 1.00 0.00 H new ATOM 0 HB2 GLU A 20 88.594 -9.501 -4.433 1.00 0.00 H new ATOM 0 HB3 GLU A 20 89.978 -8.863 -3.567 1.00 0.00 H new ATOM 0 HG2 GLU A 20 87.617 -9.376 -1.861 1.00 0.00 H new ATOM 0 HG3 GLU A 20 88.267 -10.808 -2.634 1.00 0.00 H new ATOM 138 N SER A 21 87.537 -6.946 -5.772 1.00 0.00 N ATOM 139 CA SER A 21 87.643 -6.340 -7.090 1.00 0.00 C ATOM 140 C SER A 21 87.029 -4.946 -7.099 1.00 0.00 C ATOM 141 O SER A 21 87.679 -3.975 -7.488 1.00 0.00 O ATOM 142 CB SER A 21 86.940 -7.215 -8.118 1.00 0.00 C ATOM 143 OG SER A 21 87.856 -7.723 -9.073 1.00 0.00 O ATOM 0 H SER A 21 86.645 -7.409 -5.596 1.00 0.00 H new ATOM 0 HA SER A 21 88.700 -6.254 -7.343 1.00 0.00 H new ATOM 0 HB2 SER A 21 86.440 -8.042 -7.614 1.00 0.00 H new ATOM 0 HB3 SER A 21 86.167 -6.636 -8.624 1.00 0.00 H new ATOM 0 HG SER A 21 87.378 -8.283 -9.720 1.00 0.00 H new ATOM 149 N LEU A 22 85.772 -4.846 -6.663 1.00 0.00 N ATOM 150 CA LEU A 22 85.089 -3.559 -6.624 1.00 0.00 C ATOM 151 C LEU A 22 85.837 -2.586 -5.720 1.00 0.00 C ATOM 152 O LEU A 22 85.658 -1.371 -5.811 1.00 0.00 O ATOM 153 CB LEU A 22 83.648 -3.729 -6.139 1.00 0.00 C ATOM 154 CG LEU A 22 83.502 -4.141 -4.676 1.00 0.00 C ATOM 155 CD1 LEU A 22 83.314 -2.918 -3.791 1.00 0.00 C ATOM 156 CD2 LEU A 22 82.338 -5.107 -4.506 1.00 0.00 C ATOM 0 H LEU A 22 85.214 -5.634 -6.336 1.00 0.00 H new ATOM 0 HA LEU A 22 85.069 -3.152 -7.635 1.00 0.00 H new ATOM 0 HB2 LEU A 22 83.117 -2.789 -6.291 1.00 0.00 H new ATOM 0 HB3 LEU A 22 83.157 -4.477 -6.762 1.00 0.00 H new ATOM 0 HG LEU A 22 84.417 -4.648 -4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 22 83.212 -3.233 -2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 22 84.179 -2.262 -3.888 1.00 0.00 H new ATOM 0 HD13 LEU A 22 82.416 -2.382 -4.098 1.00 0.00 H new ATOM 0 HD21 LEU A 22 82.250 -5.389 -3.457 1.00 0.00 H new ATOM 0 HD22 LEU A 22 81.416 -4.626 -4.831 1.00 0.00 H new ATOM 0 HD23 LEU A 22 82.514 -5.998 -5.108 1.00 0.00 H new ATOM 168 N SER A 23 86.685 -3.130 -4.852 1.00 0.00 N ATOM 169 CA SER A 23 87.472 -2.317 -3.935 1.00 0.00 C ATOM 170 C SER A 23 88.944 -2.297 -4.342 1.00 0.00 C ATOM 171 O SER A 23 89.740 -1.550 -3.773 1.00 0.00 O ATOM 172 CB SER A 23 87.333 -2.840 -2.505 1.00 0.00 C ATOM 173 OG SER A 23 85.986 -3.163 -2.207 1.00 0.00 O ATOM 0 H SER A 23 86.844 -4.134 -4.766 1.00 0.00 H new ATOM 0 HA SER A 23 87.090 -1.297 -3.980 1.00 0.00 H new ATOM 0 HB2 SER A 23 87.959 -3.723 -2.375 1.00 0.00 H new ATOM 0 HB3 SER A 23 87.693 -2.088 -1.803 1.00 0.00 H new ATOM 0 HG SER A 23 85.748 -4.008 -2.643 1.00 0.00 H new ATOM 179 N SER A 24 89.307 -3.119 -5.329 1.00 0.00 N ATOM 180 CA SER A 24 90.687 -3.177 -5.795 1.00 0.00 C ATOM 181 C SER A 24 91.140 -1.830 -6.350 1.00 0.00 C ATOM 182 O SER A 24 92.337 -1.565 -6.460 1.00 0.00 O ATOM 183 CB SER A 24 90.850 -4.265 -6.858 1.00 0.00 C ATOM 184 OG SER A 24 92.040 -5.006 -6.653 1.00 0.00 O ATOM 0 H SER A 24 88.668 -3.748 -5.815 1.00 0.00 H new ATOM 0 HA SER A 24 91.316 -3.422 -4.939 1.00 0.00 H new ATOM 0 HB2 SER A 24 89.991 -4.936 -6.831 1.00 0.00 H new ATOM 0 HB3 SER A 24 90.868 -3.810 -7.848 1.00 0.00 H new ATOM 0 HG SER A 24 92.351 -4.878 -5.733 1.00 0.00 H new ATOM 190 N TYR A 25 90.179 -0.976 -6.680 1.00 0.00 N ATOM 191 CA TYR A 25 90.480 0.348 -7.202 1.00 0.00 C ATOM 192 C TYR A 25 90.364 1.384 -6.092 1.00 0.00 C ATOM 193 O TYR A 25 90.839 2.512 -6.226 1.00 0.00 O ATOM 194 CB TYR A 25 89.540 0.699 -8.357 1.00 0.00 C ATOM 195 CG TYR A 25 90.150 0.479 -9.723 1.00 0.00 C ATOM 196 CD1 TYR A 25 90.638 -0.768 -10.094 1.00 0.00 C ATOM 197 CD2 TYR A 25 90.240 1.518 -10.641 1.00 0.00 C ATOM 198 CE1 TYR A 25 91.197 -0.973 -11.340 1.00 0.00 C ATOM 199 CE2 TYR A 25 90.797 1.320 -11.890 1.00 0.00 C ATOM 200 CZ TYR A 25 91.274 0.073 -12.235 1.00 0.00 C ATOM 201 OH TYR A 25 91.829 -0.128 -13.477 1.00 0.00 O ATOM 0 H TYR A 25 89.183 -1.179 -6.595 1.00 0.00 H new ATOM 0 HA TYR A 25 91.502 0.348 -7.581 1.00 0.00 H new ATOM 0 HB2 TYR A 25 88.634 0.099 -8.272 1.00 0.00 H new ATOM 0 HB3 TYR A 25 89.240 1.743 -8.266 1.00 0.00 H new ATOM 0 HD1 TYR A 25 90.579 -1.590 -9.396 1.00 0.00 H new ATOM 0 HD2 TYR A 25 89.869 2.496 -10.374 1.00 0.00 H new ATOM 0 HE1 TYR A 25 91.572 -1.948 -11.612 1.00 0.00 H new ATOM 0 HE2 TYR A 25 90.858 2.138 -12.593 1.00 0.00 H new ATOM 0 HH TYR A 25 91.805 0.710 -13.985 1.00 0.00 H new ATOM 211 N TRP A 26 89.751 0.980 -4.985 1.00 0.00 N ATOM 212 CA TRP A 26 89.595 1.855 -3.836 1.00 0.00 C ATOM 213 C TRP A 26 90.782 1.678 -2.902 1.00 0.00 C ATOM 214 O TRP A 26 91.154 2.591 -2.165 1.00 0.00 O ATOM 215 CB TRP A 26 88.290 1.552 -3.098 1.00 0.00 C ATOM 216 CG TRP A 26 88.010 2.500 -1.973 1.00 0.00 C ATOM 217 CD1 TRP A 26 88.655 2.560 -0.771 1.00 0.00 C ATOM 218 CD2 TRP A 26 87.009 3.524 -1.943 1.00 0.00 C ATOM 219 NE1 TRP A 26 88.118 3.558 0.004 1.00 0.00 N ATOM 220 CE2 TRP A 26 87.106 4.165 -0.693 1.00 0.00 C ATOM 221 CE3 TRP A 26 86.040 3.962 -2.851 1.00 0.00 C ATOM 222 CZ2 TRP A 26 86.271 5.220 -0.329 1.00 0.00 C ATOM 223 CZ3 TRP A 26 85.214 5.009 -2.489 1.00 0.00 C ATOM 224 CH2 TRP A 26 85.334 5.628 -1.238 1.00 0.00 C ATOM 0 H TRP A 26 89.354 0.049 -4.862 1.00 0.00 H new ATOM 0 HA TRP A 26 89.556 2.888 -4.181 1.00 0.00 H new ATOM 0 HB2 TRP A 26 87.463 1.587 -3.807 1.00 0.00 H new ATOM 0 HB3 TRP A 26 88.330 0.536 -2.706 1.00 0.00 H new ATOM 0 HD1 TRP A 26 89.469 1.916 -0.473 1.00 0.00 H new ATOM 0 HE1 TRP A 26 88.423 3.807 0.945 1.00 0.00 H new ATOM 0 HE3 TRP A 26 85.939 3.491 -3.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 86.361 5.698 0.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 84.463 5.356 -3.183 1.00 0.00 H new ATOM 0 HH2 TRP A 26 84.673 6.444 -0.986 1.00 0.00 H new ATOM 235 N GLU A 27 91.383 0.493 -2.957 1.00 0.00 N ATOM 236 CA GLU A 27 92.544 0.188 -2.134 1.00 0.00 C ATOM 237 C GLU A 27 93.819 0.680 -2.811 1.00 0.00 C ATOM 238 O GLU A 27 94.839 0.897 -2.155 1.00 0.00 O ATOM 239 CB GLU A 27 92.635 -1.316 -1.867 1.00 0.00 C ATOM 240 CG GLU A 27 92.891 -2.143 -3.116 1.00 0.00 C ATOM 241 CD GLU A 27 93.000 -3.627 -2.822 1.00 0.00 C ATOM 242 OE1 GLU A 27 93.149 -3.988 -1.636 1.00 0.00 O ATOM 243 OE2 GLU A 27 92.933 -4.428 -3.778 1.00 0.00 O ATOM 0 H GLU A 27 91.084 -0.270 -3.564 1.00 0.00 H new ATOM 0 HA GLU A 27 92.432 0.703 -1.180 1.00 0.00 H new ATOM 0 HB2 GLU A 27 93.434 -1.501 -1.149 1.00 0.00 H new ATOM 0 HB3 GLU A 27 91.707 -1.651 -1.404 1.00 0.00 H new ATOM 0 HG2 GLU A 27 92.084 -1.976 -3.829 1.00 0.00 H new ATOM 0 HG3 GLU A 27 93.811 -1.802 -3.591 1.00 0.00 H new ATOM 250 N SER A 28 93.750 0.865 -4.126 1.00 0.00 N ATOM 251 CA SER A 28 94.890 1.342 -4.891 1.00 0.00 C ATOM 252 C SER A 28 95.028 2.845 -4.739 1.00 0.00 C ATOM 253 O SER A 28 96.121 3.362 -4.504 1.00 0.00 O ATOM 254 CB SER A 28 94.723 0.978 -6.363 1.00 0.00 C ATOM 255 OG SER A 28 95.977 0.906 -7.020 1.00 0.00 O ATOM 0 H SER A 28 92.913 0.690 -4.682 1.00 0.00 H new ATOM 0 HA SER A 28 95.793 0.865 -4.510 1.00 0.00 H new ATOM 0 HB2 SER A 28 94.210 0.020 -6.447 1.00 0.00 H new ATOM 0 HB3 SER A 28 94.094 1.720 -6.855 1.00 0.00 H new ATOM 0 HG SER A 28 95.840 0.669 -7.961 1.00 0.00 H new ATOM 261 N ALA A 29 93.906 3.541 -4.859 1.00 0.00 N ATOM 262 CA ALA A 29 93.893 4.991 -4.717 1.00 0.00 C ATOM 263 C ALA A 29 94.608 5.401 -3.435 1.00 0.00 C ATOM 264 O ALA A 29 95.209 6.472 -3.358 1.00 0.00 O ATOM 265 CB ALA A 29 92.463 5.513 -4.724 1.00 0.00 C ATOM 0 H ALA A 29 92.995 3.127 -5.054 1.00 0.00 H new ATOM 0 HA ALA A 29 94.421 5.430 -5.563 1.00 0.00 H new ATOM 0 HB1 ALA A 29 92.471 6.598 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA A 29 91.982 5.245 -5.665 1.00 0.00 H new ATOM 0 HB3 ALA A 29 91.910 5.071 -3.895 1.00 0.00 H new ATOM 271 N LYS A 30 94.548 4.524 -2.436 1.00 0.00 N ATOM 272 CA LYS A 30 95.201 4.773 -1.160 1.00 0.00 C ATOM 273 C LYS A 30 96.662 4.343 -1.223 1.00 0.00 C ATOM 274 O LYS A 30 97.518 4.916 -0.549 1.00 0.00 O ATOM 275 CB LYS A 30 94.481 4.025 -0.037 1.00 0.00 C ATOM 276 CG LYS A 30 94.409 4.806 1.266 1.00 0.00 C ATOM 277 CD LYS A 30 94.329 3.877 2.467 1.00 0.00 C ATOM 278 CE LYS A 30 95.689 3.698 3.124 1.00 0.00 C ATOM 279 NZ LYS A 30 95.584 3.629 4.608 1.00 0.00 N ATOM 0 H LYS A 30 94.052 3.634 -2.489 1.00 0.00 H new ATOM 0 HA LYS A 30 95.157 5.842 -0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 30 93.469 3.784 -0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 30 94.992 3.079 0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 30 95.287 5.446 1.357 1.00 0.00 H new ATOM 0 HG3 LYS A 30 93.537 5.460 1.252 1.00 0.00 H new ATOM 0 HD2 LYS A 30 93.623 4.279 3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 30 93.945 2.907 2.153 1.00 0.00 H new ATOM 0 HE2 LYS A 30 96.156 2.787 2.750 1.00 0.00 H new ATOM 0 HE3 LYS A 30 96.339 4.527 2.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 96.532 3.507 5.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 95.162 4.509 4.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 94.984 2.823 4.876 1.00 0.00 H new ATOM 293 N THR A 31 96.944 3.332 -2.045 1.00 0.00 N ATOM 294 CA THR A 31 98.303 2.834 -2.200 1.00 0.00 C ATOM 295 C THR A 31 99.192 3.892 -2.846 1.00 0.00 C ATOM 296 O THR A 31 100.389 3.966 -2.567 1.00 0.00 O ATOM 297 CB THR A 31 98.310 1.560 -3.046 1.00 0.00 C ATOM 298 OG1 THR A 31 97.273 0.684 -2.641 1.00 0.00 O ATOM 299 CG2 THR A 31 99.614 0.795 -2.966 1.00 0.00 C ATOM 0 H THR A 31 96.249 2.846 -2.611 1.00 0.00 H new ATOM 0 HA THR A 31 98.697 2.603 -1.210 1.00 0.00 H new ATOM 0 HB THR A 31 98.166 1.895 -4.073 1.00 0.00 H new ATOM 0 HG1 THR A 31 96.428 1.178 -2.590 1.00 0.00 H new ATOM 0 HG21 THR A 31 99.551 -0.097 -3.589 1.00 0.00 H new ATOM 0 HG22 THR A 31 100.429 1.427 -3.319 1.00 0.00 H new ATOM 0 HG23 THR A 31 99.802 0.503 -1.933 1.00 0.00 H new ATOM 307 N ALA A 32 98.597 4.713 -3.705 1.00 0.00 N ATOM 308 CA ALA A 32 99.334 5.772 -4.386 1.00 0.00 C ATOM 309 C ALA A 32 99.137 7.120 -3.698 1.00 0.00 C ATOM 310 O ALA A 32 99.564 8.155 -4.212 1.00 0.00 O ATOM 311 CB ALA A 32 98.908 5.854 -5.844 1.00 0.00 C ATOM 0 H ALA A 32 97.607 4.666 -3.946 1.00 0.00 H new ATOM 0 HA ALA A 32 100.395 5.527 -4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 32 99.465 6.648 -6.342 1.00 0.00 H new ATOM 0 HB2 ALA A 32 99.112 4.903 -6.337 1.00 0.00 H new ATOM 0 HB3 ALA A 32 97.841 6.069 -5.900 1.00 0.00 H new ATOM 317 N ALA A 33 98.497 7.104 -2.532 1.00 0.00 N ATOM 318 CA ALA A 33 98.257 8.328 -1.778 1.00 0.00 C ATOM 319 C ALA A 33 99.400 8.593 -0.808 1.00 0.00 C ATOM 320 O ALA A 33 99.956 9.690 -0.773 1.00 0.00 O ATOM 321 CB ALA A 33 96.934 8.240 -1.032 1.00 0.00 C ATOM 0 H ALA A 33 98.136 6.258 -2.091 1.00 0.00 H new ATOM 0 HA ALA A 33 98.204 9.160 -2.480 1.00 0.00 H new ATOM 0 HB1 ALA A 33 96.769 9.162 -0.474 1.00 0.00 H new ATOM 0 HB2 ALA A 33 96.123 8.098 -1.746 1.00 0.00 H new ATOM 0 HB3 ALA A 33 96.961 7.397 -0.341 1.00 0.00 H new ATOM 327 N GLN A 34 99.751 7.578 -0.026 1.00 0.00 N ATOM 328 CA GLN A 34 100.836 7.698 0.941 1.00 0.00 C ATOM 329 C GLN A 34 102.144 8.063 0.244 1.00 0.00 C ATOM 330 O GLN A 34 103.055 8.614 0.862 1.00 0.00 O ATOM 331 CB GLN A 34 101.004 6.391 1.718 1.00 0.00 C ATOM 332 CG GLN A 34 101.536 6.587 3.129 1.00 0.00 C ATOM 333 CD GLN A 34 101.556 5.298 3.927 1.00 0.00 C ATOM 334 OE1 GLN A 34 102.612 4.844 4.368 1.00 0.00 O ATOM 335 NE2 GLN A 34 100.386 4.701 4.117 1.00 0.00 N ATOM 0 H GLN A 34 99.300 6.663 -0.043 1.00 0.00 H new ATOM 0 HA GLN A 34 100.582 8.495 1.640 1.00 0.00 H new ATOM 0 HB2 GLN A 34 100.042 5.882 1.769 1.00 0.00 H new ATOM 0 HB3 GLN A 34 101.682 5.737 1.170 1.00 0.00 H new ATOM 0 HG2 GLN A 34 102.545 6.995 3.080 1.00 0.00 H new ATOM 0 HG3 GLN A 34 100.920 7.322 3.647 1.00 0.00 H new ATOM 0 HE21 GLN A 34 99.535 5.113 3.733 1.00 0.00 H new ATOM 0 HE22 GLN A 34 100.338 3.831 4.647 1.00 0.00 H new ATOM 344 N ASN A 35 102.224 7.757 -1.046 1.00 0.00 N ATOM 345 CA ASN A 35 103.414 8.057 -1.831 1.00 0.00 C ATOM 346 C ASN A 35 103.478 9.543 -2.160 1.00 0.00 C ATOM 347 O ASN A 35 104.384 10.249 -1.719 1.00 0.00 O ATOM 348 CB ASN A 35 103.407 7.240 -3.123 1.00 0.00 C ATOM 349 CG ASN A 35 104.804 6.977 -3.649 1.00 0.00 C ATOM 350 OD1 ASN A 35 105.793 7.157 -2.937 1.00 0.00 O ATOM 351 ND2 ASN A 35 104.894 6.549 -4.903 1.00 0.00 N ATOM 0 H ASN A 35 101.477 7.301 -1.570 1.00 0.00 H new ATOM 0 HA ASN A 35 104.292 7.792 -1.242 1.00 0.00 H new ATOM 0 HB2 ASN A 35 102.904 6.290 -2.946 1.00 0.00 H new ATOM 0 HB3 ASN A 35 102.830 7.770 -3.881 1.00 0.00 H new ATOM 0 HD21 ASN A 35 105.808 6.356 -5.312 1.00 0.00 H new ATOM 0 HD22 ASN A 35 104.049 6.413 -5.457 1.00 0.00 H new ATOM 835 N ILE A 66 124.774 -1.307 0.671 1.00 0.00 N ATOM 836 CA ILE A 66 125.097 -1.973 -0.585 1.00 0.00 C ATOM 837 C ILE A 66 124.699 -1.121 -1.788 1.00 0.00 C ATOM 838 O ILE A 66 125.129 -1.387 -2.909 1.00 0.00 O ATOM 839 CB ILE A 66 124.395 -3.340 -0.694 1.00 0.00 C ATOM 840 CG1 ILE A 66 124.495 -4.107 0.629 1.00 0.00 C ATOM 841 CG2 ILE A 66 124.994 -4.155 -1.834 1.00 0.00 C ATOM 842 CD1 ILE A 66 123.149 -4.436 1.237 1.00 0.00 C ATOM 0 HA ILE A 66 126.177 -2.120 -0.588 1.00 0.00 H new ATOM 0 HB ILE A 66 123.340 -3.169 -0.909 1.00 0.00 H new ATOM 0 HG12 ILE A 66 125.046 -5.033 0.463 1.00 0.00 H new ATOM 0 HG13 ILE A 66 125.072 -3.516 1.340 1.00 0.00 H new ATOM 0 HG21 ILE A 66 124.487 -5.118 -1.898 1.00 0.00 H new ATOM 0 HG22 ILE A 66 124.868 -3.615 -2.773 1.00 0.00 H new ATOM 0 HG23 ILE A 66 126.056 -4.315 -1.648 1.00 0.00 H new ATOM 0 HD11 ILE A 66 123.295 -4.979 2.171 1.00 0.00 H new ATOM 0 HD12 ILE A 66 122.604 -3.513 1.435 1.00 0.00 H new ATOM 0 HD13 ILE A 66 122.578 -5.053 0.544 1.00 0.00 H new ATOM 854 N PHE A 67 123.876 -0.098 -1.553 1.00 0.00 N ATOM 855 CA PHE A 67 123.426 0.791 -2.625 1.00 0.00 C ATOM 856 C PHE A 67 124.573 1.134 -3.571 1.00 0.00 C ATOM 857 O PHE A 67 124.368 1.334 -4.768 1.00 0.00 O ATOM 858 CB PHE A 67 122.830 2.072 -2.037 1.00 0.00 C ATOM 859 CG PHE A 67 121.332 2.137 -2.136 1.00 0.00 C ATOM 860 CD1 PHE A 67 120.720 2.635 -3.275 1.00 0.00 C ATOM 861 CD2 PHE A 67 120.537 1.699 -1.088 1.00 0.00 C ATOM 862 CE1 PHE A 67 119.343 2.696 -3.367 1.00 0.00 C ATOM 863 CE2 PHE A 67 119.158 1.758 -1.175 1.00 0.00 C ATOM 864 CZ PHE A 67 118.561 2.257 -2.317 1.00 0.00 C ATOM 0 H PHE A 67 123.508 0.135 -0.631 1.00 0.00 H new ATOM 0 HA PHE A 67 122.657 0.269 -3.195 1.00 0.00 H new ATOM 0 HB2 PHE A 67 123.121 2.151 -0.989 1.00 0.00 H new ATOM 0 HB3 PHE A 67 123.258 2.932 -2.552 1.00 0.00 H new ATOM 0 HD1 PHE A 67 121.326 2.979 -4.100 1.00 0.00 H new ATOM 0 HD2 PHE A 67 121.000 1.308 -0.194 1.00 0.00 H new ATOM 0 HE1 PHE A 67 118.878 3.087 -4.260 1.00 0.00 H new ATOM 0 HE2 PHE A 67 118.549 1.415 -0.352 1.00 0.00 H new ATOM 0 HZ PHE A 67 117.484 2.304 -2.388 1.00 0.00 H new ATOM 874 N THR A 68 125.784 1.186 -3.024 1.00 0.00 N ATOM 875 CA THR A 68 126.967 1.488 -3.816 1.00 0.00 C ATOM 876 C THR A 68 127.782 0.224 -4.070 1.00 0.00 C ATOM 877 O THR A 68 128.507 0.131 -5.059 1.00 0.00 O ATOM 878 CB THR A 68 127.829 2.536 -3.110 1.00 0.00 C ATOM 879 OG1 THR A 68 127.030 3.373 -2.293 1.00 0.00 O ATOM 880 CG2 THR A 68 128.595 3.423 -4.066 1.00 0.00 C ATOM 0 H THR A 68 125.970 1.022 -2.034 1.00 0.00 H new ATOM 0 HA THR A 68 126.641 1.889 -4.776 1.00 0.00 H new ATOM 0 HB THR A 68 128.545 1.969 -2.515 1.00 0.00 H new ATOM 0 HG1 THR A 68 127.599 4.036 -1.848 1.00 0.00 H new ATOM 0 HG21 THR A 68 129.186 4.143 -3.500 1.00 0.00 H new ATOM 0 HG22 THR A 68 129.258 2.811 -4.678 1.00 0.00 H new ATOM 0 HG23 THR A 68 127.894 3.954 -4.710 1.00 0.00 H new ATOM 888 N ASP A 69 127.653 -0.751 -3.173 1.00 0.00 N ATOM 889 CA ASP A 69 128.375 -2.010 -3.310 1.00 0.00 C ATOM 890 C ASP A 69 127.799 -2.830 -4.458 1.00 0.00 C ATOM 891 O ASP A 69 128.535 -3.478 -5.201 1.00 0.00 O ATOM 892 CB ASP A 69 128.306 -2.810 -2.007 1.00 0.00 C ATOM 893 CG ASP A 69 129.612 -3.513 -1.692 1.00 0.00 C ATOM 894 OD1 ASP A 69 130.633 -2.817 -1.511 1.00 0.00 O ATOM 895 OD2 ASP A 69 129.613 -4.761 -1.626 1.00 0.00 O ATOM 0 H ASP A 69 127.057 -0.692 -2.347 1.00 0.00 H new ATOM 0 HA ASP A 69 129.419 -1.786 -3.528 1.00 0.00 H new ATOM 0 HB2 ASP A 69 128.049 -2.141 -1.186 1.00 0.00 H new ATOM 0 HB3 ASP A 69 127.507 -3.548 -2.079 1.00 0.00 H new ATOM 900 N GLN A 70 126.479 -2.787 -4.601 1.00 0.00 N ATOM 901 CA GLN A 70 125.805 -3.518 -5.666 1.00 0.00 C ATOM 902 C GLN A 70 126.219 -2.973 -7.028 1.00 0.00 C ATOM 903 O GLN A 70 126.272 -3.708 -8.013 1.00 0.00 O ATOM 904 CB GLN A 70 124.287 -3.419 -5.502 1.00 0.00 C ATOM 905 CG GLN A 70 123.538 -4.631 -6.033 1.00 0.00 C ATOM 906 CD GLN A 70 122.037 -4.418 -6.073 1.00 0.00 C ATOM 907 OE1 GLN A 70 121.540 -3.353 -5.708 1.00 0.00 O ATOM 908 NE2 GLN A 70 121.307 -5.434 -6.518 1.00 0.00 N ATOM 0 H GLN A 70 125.856 -2.255 -3.994 1.00 0.00 H new ATOM 0 HA GLN A 70 126.098 -4.566 -5.603 1.00 0.00 H new ATOM 0 HB2 GLN A 70 124.052 -3.291 -4.445 1.00 0.00 H new ATOM 0 HB3 GLN A 70 123.931 -2.527 -6.018 1.00 0.00 H new ATOM 0 HG2 GLN A 70 123.895 -4.863 -7.036 1.00 0.00 H new ATOM 0 HG3 GLN A 70 123.762 -5.495 -5.407 1.00 0.00 H new ATOM 0 HE21 GLN A 70 121.762 -6.299 -6.810 1.00 0.00 H new ATOM 0 HE22 GLN A 70 120.292 -5.349 -6.567 1.00 0.00 H new ATOM 917 N VAL A 71 126.516 -1.677 -7.072 1.00 0.00 N ATOM 918 CA VAL A 71 126.931 -1.028 -8.306 1.00 0.00 C ATOM 919 C VAL A 71 128.446 -1.100 -8.475 1.00 0.00 C ATOM 920 O VAL A 71 128.951 -1.214 -9.593 1.00 0.00 O ATOM 921 CB VAL A 71 126.482 0.446 -8.328 1.00 0.00 C ATOM 922 CG1 VAL A 71 126.976 1.148 -9.585 1.00 0.00 C ATOM 923 CG2 VAL A 71 124.969 0.543 -8.216 1.00 0.00 C ATOM 0 H VAL A 71 126.476 -1.057 -6.263 1.00 0.00 H new ATOM 0 HA VAL A 71 126.456 -1.557 -9.132 1.00 0.00 H new ATOM 0 HB VAL A 71 126.924 0.949 -7.468 1.00 0.00 H new ATOM 0 HG11 VAL A 71 126.645 2.187 -9.575 1.00 0.00 H new ATOM 0 HG12 VAL A 71 128.065 1.114 -9.617 1.00 0.00 H new ATOM 0 HG13 VAL A 71 126.572 0.647 -10.464 1.00 0.00 H new ATOM 0 HG21 VAL A 71 124.669 1.591 -8.233 1.00 0.00 H new ATOM 0 HG22 VAL A 71 124.508 0.020 -9.054 1.00 0.00 H new ATOM 0 HG23 VAL A 71 124.643 0.088 -7.281 1.00 0.00 H new ATOM 933 N LEU A 72 129.166 -1.030 -7.359 1.00 0.00 N ATOM 934 CA LEU A 72 130.623 -1.089 -7.385 1.00 0.00 C ATOM 935 C LEU A 72 131.103 -2.393 -8.013 1.00 0.00 C ATOM 936 O LEU A 72 132.148 -2.434 -8.661 1.00 0.00 O ATOM 937 CB LEU A 72 131.186 -0.951 -5.967 1.00 0.00 C ATOM 938 CG LEU A 72 131.896 0.374 -5.679 1.00 0.00 C ATOM 939 CD1 LEU A 72 130.885 1.462 -5.352 1.00 0.00 C ATOM 940 CD2 LEU A 72 132.890 0.208 -4.540 1.00 0.00 C ATOM 0 H LEU A 72 128.764 -0.932 -6.427 1.00 0.00 H new ATOM 0 HA LEU A 72 130.985 -0.260 -7.993 1.00 0.00 H new ATOM 0 HB2 LEU A 72 130.370 -1.071 -5.255 1.00 0.00 H new ATOM 0 HB3 LEU A 72 131.886 -1.767 -5.789 1.00 0.00 H new ATOM 0 HG LEU A 72 132.443 0.673 -6.573 1.00 0.00 H new ATOM 0 HD11 LEU A 72 131.409 2.396 -5.150 1.00 0.00 H new ATOM 0 HD12 LEU A 72 130.211 1.599 -6.198 1.00 0.00 H new ATOM 0 HD13 LEU A 72 130.309 1.172 -4.473 1.00 0.00 H new ATOM 0 HD21 LEU A 72 133.386 1.160 -4.348 1.00 0.00 H new ATOM 0 HD22 LEU A 72 132.363 -0.114 -3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 72 133.634 -0.540 -4.813 1.00 0.00 H new ATOM 952 N SER A 73 130.331 -3.456 -7.818 1.00 0.00 N ATOM 953 CA SER A 73 130.676 -4.762 -8.368 1.00 0.00 C ATOM 954 C SER A 73 130.369 -4.817 -9.860 1.00 0.00 C ATOM 955 O SER A 73 130.988 -5.579 -10.604 1.00 0.00 O ATOM 956 CB SER A 73 129.913 -5.868 -7.638 1.00 0.00 C ATOM 957 OG SER A 73 130.269 -5.914 -6.267 1.00 0.00 O ATOM 0 H SER A 73 129.462 -3.439 -7.283 1.00 0.00 H new ATOM 0 HA SER A 73 131.745 -4.917 -8.226 1.00 0.00 H new ATOM 0 HB2 SER A 73 128.841 -5.698 -7.733 1.00 0.00 H new ATOM 0 HB3 SER A 73 130.126 -6.830 -8.105 1.00 0.00 H new ATOM 0 HG SER A 73 129.815 -5.190 -5.787 1.00 0.00 H new ATOM 963 N VAL A 74 129.411 -4.003 -10.293 1.00 0.00 N ATOM 964 CA VAL A 74 129.025 -3.957 -11.698 1.00 0.00 C ATOM 965 C VAL A 74 130.223 -3.608 -12.573 1.00 0.00 C ATOM 966 O VAL A 74 130.317 -4.050 -13.719 1.00 0.00 O ATOM 967 CB VAL A 74 127.898 -2.933 -11.935 1.00 0.00 C ATOM 968 CG1 VAL A 74 127.542 -2.847 -13.412 1.00 0.00 C ATOM 969 CG2 VAL A 74 126.675 -3.297 -11.107 1.00 0.00 C ATOM 0 H VAL A 74 128.888 -3.367 -9.691 1.00 0.00 H new ATOM 0 HA VAL A 74 128.658 -4.947 -11.969 1.00 0.00 H new ATOM 0 HB VAL A 74 128.253 -1.952 -11.619 1.00 0.00 H new ATOM 0 HG11 VAL A 74 126.744 -2.118 -13.552 1.00 0.00 H new ATOM 0 HG12 VAL A 74 128.420 -2.539 -13.980 1.00 0.00 H new ATOM 0 HG13 VAL A 74 127.207 -3.823 -13.763 1.00 0.00 H new ATOM 0 HG21 VAL A 74 125.886 -2.566 -11.283 1.00 0.00 H new ATOM 0 HG22 VAL A 74 126.323 -4.288 -11.394 1.00 0.00 H new ATOM 0 HG23 VAL A 74 126.939 -3.298 -10.049 1.00 0.00 H new