USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 294 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 8 GLN : amide:sc= -0.729 X(o=-0.73,f=-0.3) USER MOD Single : A 22 THR OG1 : rot 4:sc= -0.319 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 34:sc= 0.0724 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -166:sc= -0.0151 (180deg=-0.249) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N ILE A 6 0.766 6.728 10.505 1.00 0.00 N ATOM 65 CA ILE A 6 0.320 7.030 9.167 1.00 0.00 C ATOM 66 C ILE A 6 -0.815 8.021 9.163 1.00 0.00 C ATOM 67 O ILE A 6 -0.944 8.854 8.267 1.00 0.00 O ATOM 68 CB ILE A 6 -0.137 5.740 8.478 1.00 0.00 C ATOM 69 CG1 ILE A 6 0.077 5.913 6.979 1.00 0.00 C ATOM 70 CG2 ILE A 6 -1.615 5.428 8.776 1.00 0.00 C ATOM 71 CD1 ILE A 6 1.561 5.658 6.649 1.00 0.00 C ATOM 0 HA ILE A 6 1.158 7.474 8.630 1.00 0.00 H new ATOM 0 HB ILE A 6 0.445 4.900 8.858 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.556 5.219 6.426 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.209 6.919 6.672 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.901 4.506 8.270 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.752 5.310 9.851 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.239 6.247 8.418 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.722 5.780 5.578 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.182 6.370 7.193 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.830 4.643 6.943 1.00 0.00 H new ATOM 83 N TRP A 7 -1.651 7.900 10.153 1.00 0.00 N ATOM 84 CA TRP A 7 -2.785 8.752 10.244 1.00 0.00 C ATOM 85 C TRP A 7 -2.304 10.198 10.380 1.00 0.00 C ATOM 86 O TRP A 7 -2.868 11.104 9.766 1.00 0.00 O ATOM 87 CB TRP A 7 -3.629 8.298 11.433 1.00 0.00 C ATOM 88 CG TRP A 7 -4.487 9.414 11.840 1.00 0.00 C ATOM 89 CD1 TRP A 7 -4.089 10.374 12.671 1.00 0.00 C ATOM 90 CD2 TRP A 7 -5.821 9.745 11.408 1.00 0.00 C ATOM 91 NE1 TRP A 7 -5.114 11.277 12.831 1.00 0.00 N ATOM 92 CE2 TRP A 7 -6.214 10.933 12.061 1.00 0.00 C ATOM 93 CE3 TRP A 7 -6.727 9.127 10.533 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -7.469 11.495 11.845 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -7.984 9.691 10.306 1.00 0.00 C ATOM 96 CH2 TRP A 7 -8.356 10.869 10.959 1.00 0.00 C ATOM 0 H TRP A 7 -1.563 7.217 10.906 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.407 8.698 9.351 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.234 7.433 11.161 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.988 7.991 12.259 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.119 10.434 13.143 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -5.070 12.095 13.439 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.451 8.211 10.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -7.756 12.403 12.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.672 9.215 9.623 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -9.331 11.299 10.780 1.00 0.00 H new ATOM 107 N GLN A 8 -1.242 10.406 11.145 1.00 0.00 N ATOM 108 CA GLN A 8 -0.695 11.747 11.296 1.00 0.00 C ATOM 109 C GLN A 8 -0.171 12.209 9.945 1.00 0.00 C ATOM 110 O GLN A 8 -0.330 13.365 9.557 1.00 0.00 O ATOM 111 CB GLN A 8 0.438 11.751 12.343 1.00 0.00 C ATOM 112 CG GLN A 8 0.417 13.057 13.143 1.00 0.00 C ATOM 113 CD GLN A 8 -0.815 13.094 14.040 1.00 0.00 C ATOM 114 OE1 GLN A 8 -1.497 14.117 14.113 1.00 0.00 O ATOM 115 NE2 GLN A 8 -1.146 12.035 14.726 1.00 0.00 N ATOM 0 H GLN A 8 -0.749 9.678 11.662 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.473 12.427 11.643 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.323 10.902 13.017 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.402 11.636 11.847 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.321 13.138 13.747 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.410 13.910 12.464 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.579 11.189 14.664 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.972 12.053 15.325 1.00 0.00 H new ATOM 124 N LEU A 9 0.434 11.271 9.230 1.00 0.00 N ATOM 125 CA LEU A 9 0.966 11.545 7.908 1.00 0.00 C ATOM 126 C LEU A 9 -0.139 11.935 6.967 1.00 0.00 C ATOM 127 O LEU A 9 0.040 12.765 6.087 1.00 0.00 O ATOM 128 CB LEU A 9 1.719 10.362 7.325 1.00 0.00 C ATOM 129 CG LEU A 9 3.043 10.170 8.063 1.00 0.00 C ATOM 130 CD1 LEU A 9 3.718 8.927 7.499 1.00 0.00 C ATOM 131 CD2 LEU A 9 3.962 11.398 7.867 1.00 0.00 C ATOM 0 H LEU A 9 0.568 10.311 9.547 1.00 0.00 H new ATOM 0 HA LEU A 9 1.671 12.369 8.023 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.114 9.459 7.406 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.905 10.526 6.264 1.00 0.00 H new ATOM 0 HG LEU A 9 2.857 10.057 9.131 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.668 8.766 8.009 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.073 8.062 7.651 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.897 9.063 6.432 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.899 11.240 8.401 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.168 11.533 6.805 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.468 12.288 8.257 1.00 0.00 H new ATOM 143 N LEU A 10 -1.263 11.283 7.121 1.00 0.00 N ATOM 144 CA LEU A 10 -2.378 11.529 6.237 1.00 0.00 C ATOM 145 C LEU A 10 -2.850 12.979 6.371 1.00 0.00 C ATOM 146 O LEU A 10 -3.016 13.672 5.371 1.00 0.00 O ATOM 147 CB LEU A 10 -3.527 10.560 6.628 1.00 0.00 C ATOM 148 CG LEU A 10 -3.565 9.308 5.735 1.00 0.00 C ATOM 149 CD1 LEU A 10 -4.280 8.170 6.485 1.00 0.00 C ATOM 150 CD2 LEU A 10 -4.356 9.629 4.465 1.00 0.00 C ATOM 0 H LEU A 10 -1.432 10.583 7.843 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.078 11.363 5.202 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.406 10.258 7.668 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.481 11.083 6.557 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.549 9.006 5.482 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.309 7.281 5.855 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.741 7.945 7.405 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.298 8.477 6.727 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.389 8.748 3.824 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.371 9.921 4.733 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.872 10.447 3.932 1.00 0.00 H new ATOM 162 N ILE A 11 -3.026 13.451 7.591 1.00 0.00 N ATOM 163 CA ILE A 11 -3.436 14.833 7.792 1.00 0.00 C ATOM 164 C ILE A 11 -2.301 15.754 7.397 1.00 0.00 C ATOM 165 O ILE A 11 -2.509 16.759 6.724 1.00 0.00 O ATOM 166 CB ILE A 11 -3.847 15.090 9.252 1.00 0.00 C ATOM 167 CG1 ILE A 11 -5.195 14.408 9.544 1.00 0.00 C ATOM 168 CG2 ILE A 11 -3.978 16.597 9.508 1.00 0.00 C ATOM 169 CD1 ILE A 11 -4.982 12.916 9.767 1.00 0.00 C ATOM 0 H ILE A 11 -2.895 12.911 8.446 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.306 15.031 7.166 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.079 14.679 9.907 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.655 14.855 10.425 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.881 14.566 8.712 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.269 16.766 10.545 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.022 17.083 9.316 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.736 17.014 8.845 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.940 12.439 9.973 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.541 12.474 8.874 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.312 12.767 10.614 1.00 0.00 H new ATOM 181 N ILE A 12 -1.099 15.398 7.832 1.00 0.00 N ATOM 182 CA ILE A 12 0.068 16.190 7.536 1.00 0.00 C ATOM 183 C ILE A 12 0.351 16.223 6.032 1.00 0.00 C ATOM 184 O ILE A 12 0.667 17.266 5.462 1.00 0.00 O ATOM 185 CB ILE A 12 1.264 15.631 8.299 1.00 0.00 C ATOM 186 CG1 ILE A 12 1.097 15.931 9.792 1.00 0.00 C ATOM 187 CG2 ILE A 12 2.553 16.250 7.773 1.00 0.00 C ATOM 188 CD1 ILE A 12 2.112 15.118 10.595 1.00 0.00 C ATOM 0 H ILE A 12 -0.916 14.564 8.390 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.115 17.217 7.854 1.00 0.00 H new ATOM 0 HB ILE A 12 1.317 14.552 8.155 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.240 16.996 9.978 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.084 15.685 10.112 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.402 15.845 8.324 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.663 16.017 6.714 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.517 17.331 7.905 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.992 15.333 11.657 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.948 14.055 10.419 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.121 15.386 10.283 1.00 0.00 H new ATOM 200 N ALA A 13 0.260 15.066 5.405 1.00 0.00 N ATOM 201 CA ALA A 13 0.511 14.951 3.976 1.00 0.00 C ATOM 202 C ALA A 13 -0.530 15.728 3.175 1.00 0.00 C ATOM 203 O ALA A 13 -0.222 16.306 2.136 1.00 0.00 O ATOM 204 CB ALA A 13 0.529 13.478 3.568 1.00 0.00 C ATOM 0 H ALA A 13 0.013 14.188 5.862 1.00 0.00 H new ATOM 0 HA ALA A 13 1.486 15.385 3.756 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.717 13.399 2.497 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.317 12.959 4.114 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.434 13.024 3.801 1.00 0.00 H new ATOM 210 N VAL A 14 -1.768 15.724 3.641 1.00 0.00 N ATOM 211 CA VAL A 14 -2.830 16.420 2.932 1.00 0.00 C ATOM 212 C VAL A 14 -2.622 17.920 2.964 1.00 0.00 C ATOM 213 O VAL A 14 -2.767 18.573 1.945 1.00 0.00 O ATOM 214 CB VAL A 14 -4.184 16.051 3.559 1.00 0.00 C ATOM 215 CG1 VAL A 14 -5.294 16.978 3.033 1.00 0.00 C ATOM 216 CG2 VAL A 14 -4.521 14.588 3.219 1.00 0.00 C ATOM 0 H VAL A 14 -2.061 15.253 4.497 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.815 16.110 1.887 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.118 16.171 4.640 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.245 16.701 3.488 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.057 18.011 3.288 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.368 16.879 1.950 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -5.481 14.323 3.662 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.576 14.469 2.137 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.745 13.934 3.617 1.00 0.00 H new ATOM 226 N ILE A 15 -2.270 18.460 4.112 1.00 0.00 N ATOM 227 CA ILE A 15 -2.049 19.884 4.218 1.00 0.00 C ATOM 228 C ILE A 15 -0.834 20.299 3.425 1.00 0.00 C ATOM 229 O ILE A 15 -0.862 21.303 2.723 1.00 0.00 O ATOM 230 CB ILE A 15 -1.937 20.307 5.675 1.00 0.00 C ATOM 231 CG1 ILE A 15 -0.840 19.507 6.370 1.00 0.00 C ATOM 232 CG2 ILE A 15 -3.272 20.045 6.376 1.00 0.00 C ATOM 233 CD1 ILE A 15 -0.811 19.845 7.867 1.00 0.00 C ATOM 0 H ILE A 15 -2.132 17.938 4.978 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.911 20.398 3.792 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.690 21.368 5.723 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.015 18.440 6.233 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.127 19.732 5.919 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.199 20.346 7.421 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.059 20.619 5.887 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.510 18.983 6.320 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.025 19.269 8.355 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.614 20.909 7.996 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.773 19.597 8.315 1.00 0.00 H new ATOM 245 N VAL A 16 0.222 19.527 3.544 1.00 0.00 N ATOM 246 CA VAL A 16 1.450 19.820 2.843 1.00 0.00 C ATOM 247 C VAL A 16 1.242 19.716 1.364 1.00 0.00 C ATOM 248 O VAL A 16 1.790 20.511 0.609 1.00 0.00 O ATOM 249 CB VAL A 16 2.595 18.899 3.370 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.805 17.686 2.454 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.932 19.667 3.517 1.00 0.00 C ATOM 0 H VAL A 16 0.254 18.688 4.123 1.00 0.00 H new ATOM 0 HA VAL A 16 1.755 20.848 3.039 1.00 0.00 H new ATOM 0 HB VAL A 16 2.282 18.553 4.355 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.609 17.066 2.850 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.886 17.102 2.407 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.069 18.027 1.453 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.702 18.990 3.886 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.232 20.064 2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.804 20.489 4.221 1.00 0.00 H new ATOM 261 N VAL A 17 0.481 18.745 0.929 1.00 0.00 N ATOM 262 CA VAL A 17 0.289 18.602 -0.483 1.00 0.00 C ATOM 263 C VAL A 17 -0.482 19.769 -1.095 1.00 0.00 C ATOM 264 O VAL A 17 -0.060 20.329 -2.100 1.00 0.00 O ATOM 265 CB VAL A 17 -0.382 17.248 -0.780 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.716 17.158 -2.253 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.577 16.090 -0.450 1.00 0.00 C ATOM 0 H VAL A 17 -0.001 18.063 1.514 1.00 0.00 H new ATOM 0 HA VAL A 17 1.269 18.620 -0.960 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.283 17.175 -0.171 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.191 16.199 -2.461 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.397 17.966 -2.522 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.199 17.244 -2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.088 15.140 -0.665 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.478 16.180 -1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.845 16.129 0.606 1.00 0.00 H new ATOM 277 N LEU A 18 -1.570 20.164 -0.486 1.00 0.00 N ATOM 278 CA LEU A 18 -2.342 21.288 -1.008 1.00 0.00 C ATOM 279 C LEU A 18 -1.563 22.576 -0.838 1.00 0.00 C ATOM 280 O LEU A 18 -1.530 23.429 -1.727 1.00 0.00 O ATOM 281 CB LEU A 18 -3.731 21.369 -0.377 1.00 0.00 C ATOM 282 CG LEU A 18 -3.667 21.171 1.161 1.00 0.00 C ATOM 283 CD1 LEU A 18 -3.775 22.513 1.874 1.00 0.00 C ATOM 284 CD2 LEU A 18 -4.810 20.237 1.594 1.00 0.00 C ATOM 0 H LEU A 18 -1.947 19.738 0.361 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.504 21.127 -2.074 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.179 22.337 -0.602 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.377 20.609 -0.817 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.711 20.722 1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.729 22.357 2.952 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.952 23.157 1.565 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.722 22.987 1.616 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.772 20.092 2.674 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.767 20.682 1.321 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.702 19.274 1.095 1.00 0.00 H new ATOM 296 N LEU A 19 -0.953 22.699 0.322 1.00 0.00 N ATOM 297 CA LEU A 19 -0.174 23.867 0.670 1.00 0.00 C ATOM 298 C LEU A 19 1.026 23.986 -0.262 1.00 0.00 C ATOM 299 O LEU A 19 1.345 25.084 -0.717 1.00 0.00 O ATOM 300 CB LEU A 19 0.263 23.683 2.121 1.00 0.00 C ATOM 301 CG LEU A 19 1.221 24.773 2.601 1.00 0.00 C ATOM 302 CD1 LEU A 19 2.635 24.577 2.015 1.00 0.00 C ATOM 303 CD2 LEU A 19 0.677 26.154 2.232 1.00 0.00 C ATOM 0 H LEU A 19 -0.984 21.988 1.053 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.752 24.785 0.564 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.619 23.675 2.762 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.744 22.711 2.229 1.00 0.00 H new ATOM 0 HG LEU A 19 1.298 24.700 3.686 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.291 25.369 2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.028 23.609 2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.586 24.614 0.927 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.368 26.922 2.579 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.569 26.225 1.150 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.295 26.300 2.704 1.00 0.00 H new ATOM 315 N PHE A 20 1.666 22.869 -0.597 1.00 0.00 N ATOM 316 CA PHE A 20 2.785 22.947 -1.529 1.00 0.00 C ATOM 317 C PHE A 20 2.235 23.303 -2.893 1.00 0.00 C ATOM 318 O PHE A 20 2.836 24.066 -3.647 1.00 0.00 O ATOM 319 CB PHE A 20 3.593 21.627 -1.610 1.00 0.00 C ATOM 320 CG PHE A 20 4.799 21.723 -0.706 1.00 0.00 C ATOM 321 CD1 PHE A 20 5.800 22.653 -0.997 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.916 20.898 0.411 1.00 0.00 C ATOM 323 CE1 PHE A 20 6.918 22.763 -0.170 1.00 0.00 C ATOM 324 CE2 PHE A 20 6.039 21.006 1.243 1.00 0.00 C ATOM 325 CZ PHE A 20 7.040 21.938 0.953 1.00 0.00 C ATOM 0 H PHE A 20 1.441 21.935 -0.253 1.00 0.00 H new ATOM 0 HA PHE A 20 3.478 23.709 -1.171 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.967 20.786 -1.312 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.908 21.443 -2.637 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.708 23.289 -1.865 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.143 20.177 0.635 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.689 23.485 -0.397 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.131 20.368 2.110 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.905 22.021 1.594 1.00 0.00 H new ATOM 335 N GLY A 21 1.070 22.750 -3.190 1.00 0.00 N ATOM 336 CA GLY A 21 0.403 23.014 -4.464 1.00 0.00 C ATOM 337 C GLY A 21 0.585 21.854 -5.420 1.00 0.00 C ATOM 338 O GLY A 21 0.235 21.948 -6.595 1.00 0.00 O ATOM 0 H GLY A 21 0.564 22.116 -2.571 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.660 23.187 -4.294 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.807 23.924 -4.909 1.00 0.00 H new ATOM 342 N THR A 22 1.115 20.766 -4.894 1.00 0.00 N ATOM 343 CA THR A 22 1.330 19.556 -5.677 1.00 0.00 C ATOM 344 C THR A 22 2.227 19.805 -6.870 1.00 0.00 C ATOM 345 O THR A 22 2.198 19.055 -7.847 1.00 0.00 O ATOM 346 CB THR A 22 -0.017 18.993 -6.116 1.00 0.00 C ATOM 347 OG1 THR A 22 -0.654 19.889 -7.015 1.00 0.00 O ATOM 348 CG2 THR A 22 -0.896 18.789 -4.868 1.00 0.00 C ATOM 0 H THR A 22 1.408 20.692 -3.920 1.00 0.00 H new ATOM 0 HA THR A 22 1.841 18.827 -5.049 1.00 0.00 H new ATOM 0 HB THR A 22 0.132 18.041 -6.626 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.060 20.647 -7.197 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.864 18.386 -5.167 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.407 18.091 -4.188 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.040 19.745 -4.365 1.00 0.00 H new ATOM 356 N LYS A 23 3.025 20.867 -6.791 1.00 0.00 N ATOM 357 CA LYS A 23 3.928 21.212 -7.885 1.00 0.00 C ATOM 358 C LYS A 23 5.366 20.771 -7.604 1.00 0.00 C ATOM 359 O LYS A 23 6.192 20.719 -8.516 1.00 0.00 O ATOM 360 CB LYS A 23 3.890 22.727 -8.117 1.00 0.00 C ATOM 361 CG LYS A 23 2.565 23.117 -8.774 1.00 0.00 C ATOM 362 CD LYS A 23 2.445 24.647 -8.834 1.00 0.00 C ATOM 363 CE LYS A 23 3.338 25.205 -9.948 1.00 0.00 C ATOM 364 NZ LYS A 23 3.022 26.644 -10.154 1.00 0.00 N ATOM 0 H LYS A 23 3.065 21.497 -5.990 1.00 0.00 H new ATOM 0 HA LYS A 23 3.590 20.683 -8.776 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.005 23.252 -7.169 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.724 23.028 -8.751 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.510 22.699 -9.779 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.732 22.699 -8.209 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.408 24.931 -9.013 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.733 25.079 -7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.388 25.085 -9.683 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.177 24.649 -10.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.626 27.027 -10.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.023 26.745 -10.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.196 27.167 -9.272 1.00 0.00 H new ATOM 378 N LYS A 24 5.661 20.460 -6.348 1.00 0.00 N ATOM 379 CA LYS A 24 7.007 20.030 -5.964 1.00 0.00 C ATOM 380 C LYS A 24 7.124 18.513 -6.019 1.00 0.00 C ATOM 381 O LYS A 24 7.954 17.968 -6.731 1.00 0.00 O ATOM 382 CB LYS A 24 7.312 20.522 -4.541 1.00 0.00 C ATOM 383 CG LYS A 24 7.655 22.025 -4.565 1.00 0.00 C ATOM 384 CD LYS A 24 9.163 22.231 -4.808 1.00 0.00 C ATOM 385 CE LYS A 24 9.922 22.170 -3.477 1.00 0.00 C ATOM 386 NZ LYS A 24 11.388 22.184 -3.739 1.00 0.00 N ATOM 0 H LYS A 24 4.993 20.496 -5.578 1.00 0.00 H new ATOM 0 HA LYS A 24 7.725 20.457 -6.664 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.452 20.347 -3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.145 19.957 -4.123 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.083 22.522 -5.349 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.367 22.485 -3.620 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.539 21.464 -5.486 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.334 23.194 -5.290 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.646 23.018 -2.850 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.648 21.267 -2.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.902 22.143 -2.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.644 21.362 -4.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.642 23.058 -4.243 1.00 0.00 H new ATOM 400 N LEU A 25 6.267 17.853 -5.261 1.00 0.00 N ATOM 401 CA LEU A 25 6.244 16.399 -5.195 1.00 0.00 C ATOM 402 C LEU A 25 6.322 15.813 -6.569 1.00 0.00 C ATOM 403 O LEU A 25 6.957 14.797 -6.810 1.00 0.00 O ATOM 404 CB LEU A 25 4.933 15.938 -4.590 1.00 0.00 C ATOM 405 CG LEU A 25 4.630 16.792 -3.337 1.00 0.00 C ATOM 406 CD1 LEU A 25 3.926 18.123 -3.687 1.00 0.00 C ATOM 407 CD2 LEU A 25 3.760 16.008 -2.369 1.00 0.00 C ATOM 0 H LEU A 25 5.567 18.307 -4.674 1.00 0.00 H new ATOM 0 HA LEU A 25 7.093 16.076 -4.593 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.127 16.037 -5.317 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.992 14.883 -4.322 1.00 0.00 H new ATOM 0 HG LEU A 25 5.589 17.031 -2.877 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.735 18.685 -2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.565 18.710 -4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.981 17.914 -4.188 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.552 16.618 -1.490 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.822 15.742 -2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.281 15.100 -2.065 1.00 0.00 H new ATOM 463 N SER A 30 9.633 12.941 -8.796 1.00 0.00 N ATOM 464 CA SER A 30 9.985 12.272 -10.044 1.00 0.00 C ATOM 465 C SER A 30 11.432 11.798 -10.026 1.00 0.00 C ATOM 466 O SER A 30 11.738 10.696 -10.485 1.00 0.00 O ATOM 467 CB SER A 30 9.779 13.222 -11.226 1.00 0.00 C ATOM 468 OG SER A 30 8.409 13.589 -11.305 1.00 0.00 O ATOM 0 HA SER A 30 9.335 11.403 -10.151 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.398 14.111 -11.104 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.092 12.740 -12.152 1.00 0.00 H new ATOM 0 HG SER A 30 8.030 13.635 -10.402 1.00 0.00 H new ATOM 474 N ASP A 31 12.316 12.622 -9.485 1.00 0.00 N ATOM 475 CA ASP A 31 13.717 12.261 -9.404 1.00 0.00 C ATOM 476 C ASP A 31 13.889 11.151 -8.389 1.00 0.00 C ATOM 477 O ASP A 31 14.605 10.179 -8.618 1.00 0.00 O ATOM 478 CB ASP A 31 14.550 13.476 -8.996 1.00 0.00 C ATOM 479 CG ASP A 31 14.640 14.456 -10.163 1.00 0.00 C ATOM 480 OD1 ASP A 31 14.215 14.093 -11.248 1.00 0.00 O ATOM 481 OD2 ASP A 31 15.132 15.552 -9.955 1.00 0.00 O ATOM 0 H ASP A 31 12.088 13.538 -9.099 1.00 0.00 H new ATOM 0 HA ASP A 31 14.058 11.917 -10.380 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.099 13.965 -8.133 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.549 13.160 -8.697 1.00 0.00 H new ATOM 486 N LEU A 32 13.212 11.311 -7.263 1.00 0.00 N ATOM 487 CA LEU A 32 13.270 10.327 -6.198 1.00 0.00 C ATOM 488 C LEU A 32 12.665 9.011 -6.634 1.00 0.00 C ATOM 489 O LEU A 32 13.208 7.945 -6.370 1.00 0.00 O ATOM 490 CB LEU A 32 12.515 10.858 -4.977 1.00 0.00 C ATOM 491 CG LEU A 32 13.439 11.715 -4.121 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.151 12.768 -4.976 1.00 0.00 C ATOM 493 CD2 LEU A 32 12.622 12.390 -3.018 1.00 0.00 C ATOM 0 H LEU A 32 12.616 12.114 -7.064 1.00 0.00 H new ATOM 0 HA LEU A 32 14.316 10.153 -5.946 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.656 11.446 -5.299 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.129 10.026 -4.388 1.00 0.00 H new ATOM 0 HG LEU A 32 14.200 11.077 -3.672 1.00 0.00 H new ATOM 0 HD11 LEU A 32 14.805 13.368 -4.344 1.00 0.00 H new ATOM 0 HD12 LEU A 32 14.744 12.272 -5.745 1.00 0.00 H new ATOM 0 HD13 LEU A 32 13.411 13.414 -5.449 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.279 13.004 -2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.853 13.019 -3.467 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.151 11.629 -2.397 1.00 0.00 H new ATOM 505 N GLY A 33 11.534 9.079 -7.292 1.00 0.00 N ATOM 506 CA GLY A 33 10.897 7.863 -7.720 1.00 0.00 C ATOM 507 C GLY A 33 11.782 7.141 -8.715 1.00 0.00 C ATOM 508 O GLY A 33 11.994 5.936 -8.616 1.00 0.00 O ATOM 0 H GLY A 33 11.047 9.941 -7.537 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.703 7.222 -6.860 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.932 8.088 -8.174 1.00 0.00 H new ATOM 512 N ALA A 34 12.312 7.898 -9.662 1.00 0.00 N ATOM 513 CA ALA A 34 13.195 7.341 -10.674 1.00 0.00 C ATOM 514 C ALA A 34 14.551 6.954 -10.090 1.00 0.00 C ATOM 515 O ALA A 34 15.132 5.941 -10.476 1.00 0.00 O ATOM 516 CB ALA A 34 13.396 8.333 -11.814 1.00 0.00 C ATOM 0 H ALA A 34 12.146 8.900 -9.751 1.00 0.00 H new ATOM 0 HA ALA A 34 12.718 6.439 -11.057 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.060 7.899 -12.562 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.433 8.561 -12.272 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.839 9.250 -11.425 1.00 0.00 H new ATOM 522 N SER A 35 15.069 7.783 -9.189 1.00 0.00 N ATOM 523 CA SER A 35 16.382 7.521 -8.607 1.00 0.00 C ATOM 524 C SER A 35 16.362 6.222 -7.824 1.00 0.00 C ATOM 525 O SER A 35 17.287 5.414 -7.913 1.00 0.00 O ATOM 526 CB SER A 35 16.790 8.677 -7.691 1.00 0.00 C ATOM 527 OG SER A 35 17.920 8.290 -6.923 1.00 0.00 O ATOM 0 H SER A 35 14.610 8.628 -8.850 1.00 0.00 H new ATOM 0 HA SER A 35 17.110 7.433 -9.414 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.024 9.561 -8.284 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.963 8.944 -7.033 1.00 0.00 H new ATOM 0 HG SER A 35 18.185 9.029 -6.336 1.00 0.00 H new ATOM 533 N ILE A 36 15.298 6.023 -7.082 1.00 0.00 N ATOM 534 CA ILE A 36 15.136 4.813 -6.303 1.00 0.00 C ATOM 535 C ILE A 36 14.928 3.640 -7.223 1.00 0.00 C ATOM 536 O ILE A 36 15.420 2.549 -6.966 1.00 0.00 O ATOM 537 CB ILE A 36 13.974 4.982 -5.312 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.495 5.625 -4.018 1.00 0.00 C ATOM 539 CG2 ILE A 36 13.337 3.625 -4.973 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.396 6.831 -4.314 1.00 0.00 C ATOM 0 H ILE A 36 14.527 6.686 -7.000 1.00 0.00 H new ATOM 0 HA ILE A 36 16.038 4.621 -5.722 1.00 0.00 H new ATOM 0 HB ILE A 36 13.220 5.618 -5.775 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.653 5.941 -3.402 1.00 0.00 H new ATOM 0 HG13 ILE A 36 15.052 4.886 -3.442 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.517 3.773 -4.270 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.955 3.165 -5.884 1.00 0.00 H new ATOM 0 HG23 ILE A 36 14.087 2.973 -4.524 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.747 7.262 -3.376 1.00 0.00 H new ATOM 0 HD12 ILE A 36 16.251 6.509 -4.908 1.00 0.00 H new ATOM 0 HD13 ILE A 36 14.831 7.580 -4.868 1.00 0.00 H new ATOM 552 N LYS A 37 14.172 3.847 -8.270 1.00 0.00 N ATOM 553 CA LYS A 37 13.907 2.765 -9.166 1.00 0.00 C ATOM 554 C LYS A 37 15.238 2.273 -9.723 1.00 0.00 C ATOM 555 O LYS A 37 15.496 1.075 -9.779 1.00 0.00 O ATOM 556 CB LYS A 37 12.987 3.259 -10.297 1.00 0.00 C ATOM 557 CG LYS A 37 12.083 2.131 -10.739 1.00 0.00 C ATOM 558 CD LYS A 37 11.080 2.637 -11.779 1.00 0.00 C ATOM 559 CE LYS A 37 10.085 1.524 -12.115 1.00 0.00 C ATOM 560 NZ LYS A 37 10.795 0.406 -12.797 1.00 0.00 N ATOM 0 H LYS A 37 13.739 4.737 -8.516 1.00 0.00 H new ATOM 0 HA LYS A 37 13.406 1.945 -8.652 1.00 0.00 H new ATOM 0 HB2 LYS A 37 12.391 4.104 -9.952 1.00 0.00 H new ATOM 0 HB3 LYS A 37 13.584 3.612 -11.138 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.679 1.321 -11.161 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.552 1.722 -9.879 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.550 3.509 -11.394 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.604 2.955 -12.680 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.607 1.163 -11.204 1.00 0.00 H new ATOM 0 HE3 LYS A 37 9.294 1.911 -12.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.099 -0.233 -13.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.421 0.790 -13.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.361 -0.121 -12.102 1.00 0.00 H new ATOM 574 N GLY A 38 16.098 3.212 -10.088 1.00 0.00 N ATOM 575 CA GLY A 38 17.416 2.861 -10.589 1.00 0.00 C ATOM 576 C GLY A 38 18.248 2.227 -9.478 1.00 0.00 C ATOM 577 O GLY A 38 19.029 1.307 -9.722 1.00 0.00 O ATOM 0 H GLY A 38 15.909 4.213 -10.047 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.323 2.168 -11.425 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.919 3.751 -10.967 1.00 0.00 H new ATOM 581 N PHE A 39 18.078 2.731 -8.254 1.00 0.00 N ATOM 582 CA PHE A 39 18.823 2.208 -7.113 1.00 0.00 C ATOM 583 C PHE A 39 18.310 0.827 -6.739 1.00 0.00 C ATOM 584 O PHE A 39 19.084 -0.120 -6.607 1.00 0.00 O ATOM 585 CB PHE A 39 18.703 3.164 -5.920 1.00 0.00 C ATOM 586 CG PHE A 39 19.842 2.924 -4.950 1.00 0.00 C ATOM 587 CD1 PHE A 39 21.158 3.212 -5.335 1.00 0.00 C ATOM 588 CD2 PHE A 39 19.583 2.419 -3.669 1.00 0.00 C ATOM 589 CE1 PHE A 39 22.213 2.995 -4.441 1.00 0.00 C ATOM 590 CE2 PHE A 39 20.640 2.202 -2.776 1.00 0.00 C ATOM 591 CZ PHE A 39 21.954 2.488 -3.162 1.00 0.00 C ATOM 0 H PHE A 39 17.437 3.493 -8.031 1.00 0.00 H new ATOM 0 HA PHE A 39 19.874 2.125 -7.388 1.00 0.00 H new ATOM 0 HB2 PHE A 39 18.721 4.197 -6.267 1.00 0.00 H new ATOM 0 HB3 PHE A 39 17.748 3.014 -5.417 1.00 0.00 H new ATOM 0 HD1 PHE A 39 21.359 3.602 -6.322 1.00 0.00 H new ATOM 0 HD2 PHE A 39 18.569 2.197 -3.370 1.00 0.00 H new ATOM 0 HE1 PHE A 39 23.227 3.219 -4.738 1.00 0.00 H new ATOM 0 HE2 PHE A 39 20.440 1.813 -1.788 1.00 0.00 H new ATOM 0 HZ PHE A 39 22.768 2.318 -2.473 1.00 0.00 H new ATOM 601 N LYS A 40 17.001 0.717 -6.592 1.00 0.00 N ATOM 602 CA LYS A 40 16.399 -0.564 -6.263 1.00 0.00 C ATOM 603 C LYS A 40 16.651 -1.564 -7.371 1.00 0.00 C ATOM 604 O LYS A 40 16.890 -2.737 -7.108 1.00 0.00 O ATOM 605 CB LYS A 40 14.892 -0.410 -6.023 1.00 0.00 C ATOM 606 CG LYS A 40 14.652 0.044 -4.586 1.00 0.00 C ATOM 607 CD LYS A 40 13.178 0.420 -4.393 1.00 0.00 C ATOM 608 CE LYS A 40 12.315 -0.842 -4.301 1.00 0.00 C ATOM 609 NZ LYS A 40 10.942 -0.466 -3.869 1.00 0.00 N ATOM 0 H LYS A 40 16.341 1.488 -6.694 1.00 0.00 H new ATOM 0 HA LYS A 40 16.859 -0.932 -5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.474 0.316 -6.720 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.385 -1.357 -6.207 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.926 -0.752 -3.894 1.00 0.00 H new ATOM 0 HG3 LYS A 40 15.287 0.899 -4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 40 13.063 1.014 -3.487 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.842 1.039 -5.225 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.280 -1.344 -5.268 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.752 -1.545 -3.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.352 -1.320 -3.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.985 -0.005 -2.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.528 0.190 -4.562 1.00 0.00 H new ATOM 623 N LYS A 41 16.584 -1.106 -8.606 1.00 0.00 N ATOM 624 CA LYS A 41 16.811 -2.004 -9.719 1.00 0.00 C ATOM 625 C LYS A 41 18.224 -2.568 -9.656 1.00 0.00 C ATOM 626 O LYS A 41 18.454 -3.741 -9.952 1.00 0.00 O ATOM 627 CB LYS A 41 16.593 -1.281 -11.056 1.00 0.00 C ATOM 628 CG LYS A 41 15.095 -1.225 -11.383 1.00 0.00 C ATOM 629 CD LYS A 41 14.852 -0.262 -12.549 1.00 0.00 C ATOM 630 CE LYS A 41 15.358 -0.876 -13.858 1.00 0.00 C ATOM 631 NZ LYS A 41 14.880 -0.053 -15.004 1.00 0.00 N ATOM 0 H LYS A 41 16.379 -0.140 -8.860 1.00 0.00 H new ATOM 0 HA LYS A 41 16.096 -2.823 -9.650 1.00 0.00 H new ATOM 0 HB2 LYS A 41 17.000 -0.271 -11.004 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.128 -1.800 -11.851 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.733 -2.220 -11.640 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.535 -0.898 -10.507 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.788 -0.040 -12.631 1.00 0.00 H new ATOM 0 HD3 LYS A 41 15.362 0.683 -12.362 1.00 0.00 H new ATOM 0 HE2 LYS A 41 16.447 -0.919 -13.856 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.998 -1.900 -13.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 15.222 -0.467 -15.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.840 -0.034 -15.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 15.244 0.917 -14.911 1.00 0.00 H new ATOM 645 N ALA A 42 19.164 -1.719 -9.270 1.00 0.00 N ATOM 646 CA ALA A 42 20.556 -2.128 -9.170 1.00 0.00 C ATOM 647 C ALA A 42 20.742 -3.150 -8.047 1.00 0.00 C ATOM 648 O ALA A 42 21.551 -4.071 -8.163 1.00 0.00 O ATOM 649 CB ALA A 42 21.439 -0.900 -8.932 1.00 0.00 C ATOM 0 H ALA A 42 18.989 -0.745 -9.022 1.00 0.00 H new ATOM 0 HA ALA A 42 20.851 -2.602 -10.106 1.00 0.00 H new ATOM 0 HB1 ALA A 42 22.481 -1.210 -8.858 1.00 0.00 H new ATOM 0 HB2 ALA A 42 21.326 -0.204 -9.763 1.00 0.00 H new ATOM 0 HB3 ALA A 42 21.139 -0.410 -8.005 1.00 0.00 H new