USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=7 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 :FLIP amide:sc= -0.716! C(o=-3!,f=-0.72!) USER MOD Single : A 22 THR OG1 : rot 3:sc= -0.5 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 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 159:sc= -0.096 (180deg=-0.776) USER MOD Single : A 40 LYS NZ :NH3+ -147:sc= -3.66! (180deg=-5.32!) USER MOD Single : A 41 LYS NZ :NH3+ -163:sc= -1.28 (180deg=-1.91) USER MOD ----------------------------------------------------------------- ATOM 64 N ILE A 6 3.304 6.357 9.700 1.00 0.00 N ATOM 65 CA ILE A 6 2.617 6.515 8.412 1.00 0.00 C ATOM 66 C ILE A 6 1.363 7.390 8.573 1.00 0.00 C ATOM 67 O ILE A 6 1.003 8.145 7.672 1.00 0.00 O ATOM 68 CB ILE A 6 2.243 5.121 7.867 1.00 0.00 C ATOM 69 CG1 ILE A 6 3.400 4.559 7.026 1.00 0.00 C ATOM 70 CG2 ILE A 6 0.981 5.180 6.994 1.00 0.00 C ATOM 71 CD1 ILE A 6 4.670 4.510 7.870 1.00 0.00 C ATOM 0 HA ILE A 6 3.281 7.012 7.705 1.00 0.00 H new ATOM 0 HB ILE A 6 2.048 4.474 8.723 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.151 3.560 6.668 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.560 5.183 6.146 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.746 4.181 6.626 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.146 5.555 7.586 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.154 5.846 6.149 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.489 4.111 7.272 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.922 5.516 8.206 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.507 3.868 8.736 1.00 0.00 H new ATOM 83 N TRP A 7 0.703 7.273 9.717 1.00 0.00 N ATOM 84 CA TRP A 7 -0.506 8.047 9.970 1.00 0.00 C ATOM 85 C TRP A 7 -0.186 9.533 9.966 1.00 0.00 C ATOM 86 O TRP A 7 -0.850 10.306 9.292 1.00 0.00 O ATOM 87 CB TRP A 7 -1.096 7.658 11.338 1.00 0.00 C ATOM 88 CG TRP A 7 -1.954 6.441 11.204 1.00 0.00 C ATOM 89 CD1 TRP A 7 -1.635 5.209 11.651 1.00 0.00 C ATOM 90 CD2 TRP A 7 -3.268 6.336 10.594 1.00 0.00 C ATOM 91 NE1 TRP A 7 -2.678 4.344 11.351 1.00 0.00 N ATOM 92 CE2 TRP A 7 -3.708 4.996 10.695 1.00 0.00 C ATOM 93 CE3 TRP A 7 -4.108 7.269 9.967 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -4.950 4.598 10.188 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -5.352 6.875 9.456 1.00 0.00 C ATOM 96 CH2 TRP A 7 -5.773 5.545 9.564 1.00 0.00 C ATOM 0 H TRP A 7 0.981 6.655 10.479 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.231 7.833 9.184 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.291 7.468 12.048 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -1.684 8.484 11.737 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.720 4.940 12.158 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.685 3.351 11.585 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.793 8.298 9.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.271 3.571 10.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.990 7.602 8.976 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.732 5.248 9.166 1.00 0.00 H new ATOM 107 N GLN A 8 0.837 9.921 10.690 1.00 0.00 N ATOM 108 CA GLN A 8 1.212 11.324 10.732 1.00 0.00 C ATOM 109 C GLN A 8 1.664 11.771 9.354 1.00 0.00 C ATOM 110 O GLN A 8 1.366 12.878 8.918 1.00 0.00 O ATOM 111 CB GLN A 8 2.325 11.532 11.764 1.00 0.00 C ATOM 112 CG GLN A 8 1.715 11.669 13.164 1.00 0.00 C ATOM 113 CD GLN A 8 0.819 10.472 13.465 1.00 0.00 C ATOM 114 OE1 GLN A 8 1.294 9.264 13.333 1.00 0.00 O flip ATOM 115 NE2 GLN A 8 -0.346 10.642 13.827 1.00 0.00 N flip ATOM 0 H GLN A 8 1.420 9.300 11.252 1.00 0.00 H new ATOM 0 HA GLN A 8 0.352 11.925 11.028 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.018 10.691 11.740 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.899 12.425 11.518 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.507 11.736 13.909 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.137 12.591 13.229 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.715 11.587 13.930 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.941 9.838 14.024 1.00 0.00 H new ATOM 124 N LEU A 9 2.378 10.901 8.677 1.00 0.00 N ATOM 125 CA LEU A 9 2.873 11.202 7.347 1.00 0.00 C ATOM 126 C LEU A 9 1.723 11.399 6.370 1.00 0.00 C ATOM 127 O LEU A 9 1.792 12.244 5.482 1.00 0.00 O ATOM 128 CB LEU A 9 3.775 10.065 6.874 1.00 0.00 C ATOM 129 CG LEU A 9 5.179 10.205 7.491 1.00 0.00 C ATOM 130 CD1 LEU A 9 5.943 11.365 6.823 1.00 0.00 C ATOM 131 CD2 LEU A 9 5.067 10.472 9.001 1.00 0.00 C ATOM 0 H LEU A 9 2.631 9.976 9.024 1.00 0.00 H new ATOM 0 HA LEU A 9 3.444 12.130 7.387 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.341 9.106 7.156 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.846 10.076 5.786 1.00 0.00 H new ATOM 0 HG LEU A 9 5.723 9.275 7.326 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.934 11.453 7.269 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.042 11.169 5.755 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.395 12.295 6.972 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.065 10.569 9.428 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.510 11.394 9.167 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.547 9.642 9.480 1.00 0.00 H new ATOM 143 N LEU A 10 0.700 10.585 6.513 1.00 0.00 N ATOM 144 CA LEU A 10 -0.443 10.656 5.615 1.00 0.00 C ATOM 145 C LEU A 10 -1.151 12.001 5.741 1.00 0.00 C ATOM 146 O LEU A 10 -1.355 12.696 4.747 1.00 0.00 O ATOM 147 CB LEU A 10 -1.419 9.520 5.983 1.00 0.00 C ATOM 148 CG LEU A 10 -1.014 8.205 5.290 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.552 7.004 6.076 1.00 0.00 C ATOM 150 CD2 LEU A 10 -1.618 8.157 3.888 1.00 0.00 C ATOM 0 H LEU A 10 0.631 9.869 7.236 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.101 10.550 4.585 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.429 9.379 7.064 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.432 9.795 5.688 1.00 0.00 H new ATOM 0 HG LEU A 10 0.074 8.163 5.242 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.259 6.081 5.576 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.141 7.016 7.085 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.639 7.060 6.127 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.330 7.226 3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.704 8.209 3.958 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.251 9.001 3.305 1.00 0.00 H new ATOM 162 N ILE A 11 -1.498 12.380 6.954 1.00 0.00 N ATOM 163 CA ILE A 11 -2.146 13.660 7.165 1.00 0.00 C ATOM 164 C ILE A 11 -1.183 14.771 6.796 1.00 0.00 C ATOM 165 O ILE A 11 -1.552 15.733 6.131 1.00 0.00 O ATOM 166 CB ILE A 11 -2.596 13.811 8.630 1.00 0.00 C ATOM 167 CG1 ILE A 11 -3.796 12.881 8.915 1.00 0.00 C ATOM 168 CG2 ILE A 11 -2.997 15.265 8.915 1.00 0.00 C ATOM 169 CD1 ILE A 11 -3.303 11.469 9.237 1.00 0.00 C ATOM 0 H ILE A 11 -1.345 11.829 7.799 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.033 13.718 6.534 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.764 13.535 9.278 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.377 13.271 9.751 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.459 12.855 8.050 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.313 15.358 9.954 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.144 15.920 8.735 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.819 15.551 8.259 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.157 10.822 9.436 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.741 11.078 8.389 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.659 11.500 10.116 1.00 0.00 H new ATOM 181 N ILE A 12 0.057 14.639 7.235 1.00 0.00 N ATOM 182 CA ILE A 12 1.037 15.648 6.941 1.00 0.00 C ATOM 183 C ILE A 12 1.290 15.750 5.439 1.00 0.00 C ATOM 184 O ILE A 12 1.334 16.843 4.884 1.00 0.00 O ATOM 185 CB ILE A 12 2.336 15.325 7.680 1.00 0.00 C ATOM 186 CG1 ILE A 12 2.143 15.579 9.180 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.474 16.182 7.144 1.00 0.00 C ATOM 188 CD1 ILE A 12 3.308 14.958 9.951 1.00 0.00 C ATOM 0 H ILE A 12 0.397 13.852 7.788 1.00 0.00 H new ATOM 0 HA ILE A 12 0.657 16.612 7.278 1.00 0.00 H new ATOM 0 HB ILE A 12 2.590 14.277 7.521 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.092 16.650 9.376 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.199 15.149 9.515 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.393 15.942 7.679 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.610 15.983 6.081 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.235 17.236 7.288 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.174 15.136 11.018 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.337 13.885 9.764 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.244 15.410 9.622 1.00 0.00 H new ATOM 200 N ALA A 13 1.451 14.609 4.795 1.00 0.00 N ATOM 201 CA ALA A 13 1.698 14.580 3.363 1.00 0.00 C ATOM 202 C ALA A 13 0.506 15.117 2.596 1.00 0.00 C ATOM 203 O ALA A 13 0.659 15.790 1.585 1.00 0.00 O ATOM 204 CB ALA A 13 2.018 13.155 2.923 1.00 0.00 C ATOM 0 H ALA A 13 1.416 13.691 5.238 1.00 0.00 H new ATOM 0 HA ALA A 13 2.552 15.221 3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.202 13.139 1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.905 12.802 3.449 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.175 12.504 3.156 1.00 0.00 H new ATOM 210 N VAL A 14 -0.683 14.817 3.065 1.00 0.00 N ATOM 211 CA VAL A 14 -1.868 15.292 2.381 1.00 0.00 C ATOM 212 C VAL A 14 -1.985 16.801 2.487 1.00 0.00 C ATOM 213 O VAL A 14 -2.287 17.450 1.509 1.00 0.00 O ATOM 214 CB VAL A 14 -3.109 14.619 2.976 1.00 0.00 C ATOM 215 CG1 VAL A 14 -4.380 15.309 2.461 1.00 0.00 C ATOM 216 CG2 VAL A 14 -3.125 13.133 2.573 1.00 0.00 C ATOM 0 H VAL A 14 -0.857 14.258 3.900 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.790 15.034 1.325 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.078 14.703 4.062 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.257 14.823 2.890 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.368 16.359 2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.419 15.235 1.374 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.007 12.651 2.995 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.151 13.051 1.486 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.228 12.644 2.952 1.00 0.00 H new ATOM 226 N ILE A 15 -1.743 17.345 3.669 1.00 0.00 N ATOM 227 CA ILE A 15 -1.848 18.791 3.889 1.00 0.00 C ATOM 228 C ILE A 15 -0.799 19.518 3.086 1.00 0.00 C ATOM 229 O ILE A 15 -1.062 20.565 2.498 1.00 0.00 O ATOM 230 CB ILE A 15 -1.688 19.113 5.372 1.00 0.00 C ATOM 231 CG1 ILE A 15 -2.868 18.506 6.110 1.00 0.00 C ATOM 232 CG2 ILE A 15 -1.701 20.635 5.597 1.00 0.00 C ATOM 233 CD1 ILE A 15 -2.605 18.526 7.611 1.00 0.00 C ATOM 0 H ILE A 15 -1.472 16.812 4.496 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.834 19.122 3.562 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.741 18.711 5.733 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.776 19.064 5.883 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.031 17.482 5.774 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.586 20.847 6.660 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.879 21.091 5.045 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.647 21.047 5.246 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.455 18.089 8.135 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.707 17.948 7.831 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.464 19.555 7.942 1.00 0.00 H new ATOM 245 N VAL A 16 0.393 18.969 3.098 1.00 0.00 N ATOM 246 CA VAL A 16 1.500 19.569 2.404 1.00 0.00 C ATOM 247 C VAL A 16 1.239 19.570 0.937 1.00 0.00 C ATOM 248 O VAL A 16 1.617 20.499 0.244 1.00 0.00 O ATOM 249 CB VAL A 16 2.824 18.858 2.772 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.227 17.869 1.683 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.975 19.862 2.990 1.00 0.00 C ATOM 0 H VAL A 16 0.618 18.102 3.585 1.00 0.00 H new ATOM 0 HA VAL A 16 1.606 20.608 2.717 1.00 0.00 H new ATOM 0 HB VAL A 16 2.646 18.326 3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.161 17.381 1.962 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.445 17.118 1.566 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.363 18.400 0.741 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.886 19.321 3.246 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.137 20.433 2.076 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.716 20.542 3.802 1.00 0.00 H new ATOM 261 N VAL A 17 0.658 18.541 0.441 1.00 0.00 N ATOM 262 CA VAL A 17 0.441 18.495 -0.957 1.00 0.00 C ATOM 263 C VAL A 17 -0.512 19.610 -1.402 1.00 0.00 C ATOM 264 O VAL A 17 -0.279 20.247 -2.428 1.00 0.00 O ATOM 265 CB VAL A 17 -0.112 17.121 -1.324 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.480 17.118 -2.782 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.938 16.025 -1.094 1.00 0.00 C ATOM 0 H VAL A 17 0.329 17.733 0.970 1.00 0.00 H new ATOM 0 HA VAL A 17 1.386 18.655 -1.476 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.981 16.921 -0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.877 16.140 -3.055 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.236 17.881 -2.968 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.405 17.331 -3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.518 15.056 -1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.814 16.225 -1.711 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.229 16.015 -0.044 1.00 0.00 H new ATOM 277 N LEU A 18 -1.582 19.840 -0.660 1.00 0.00 N ATOM 278 CA LEU A 18 -2.535 20.871 -1.052 1.00 0.00 C ATOM 279 C LEU A 18 -1.899 22.266 -1.110 1.00 0.00 C ATOM 280 O LEU A 18 -2.102 23.015 -2.068 1.00 0.00 O ATOM 281 CB LEU A 18 -3.659 20.897 -0.020 1.00 0.00 C ATOM 282 CG LEU A 18 -4.148 19.477 0.253 1.00 0.00 C ATOM 283 CD1 LEU A 18 -5.430 19.520 1.066 1.00 0.00 C ATOM 284 CD2 LEU A 18 -4.376 18.707 -1.061 1.00 0.00 C ATOM 0 H LEU A 18 -1.812 19.341 0.199 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.900 20.630 -2.050 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.305 21.353 0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.483 21.511 -0.383 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.380 18.953 0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.774 18.503 1.257 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.243 20.024 2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.195 20.063 0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.724 17.699 -0.836 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.125 19.224 -1.661 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.440 18.652 -1.618 1.00 0.00 H new ATOM 296 N LEU A 19 -1.153 22.606 -0.074 1.00 0.00 N ATOM 297 CA LEU A 19 -0.490 23.906 0.020 1.00 0.00 C ATOM 298 C LEU A 19 0.638 24.065 -0.985 1.00 0.00 C ATOM 299 O LEU A 19 0.850 25.159 -1.519 1.00 0.00 O ATOM 300 CB LEU A 19 0.014 24.130 1.438 1.00 0.00 C ATOM 301 CG LEU A 19 0.974 23.024 1.873 1.00 0.00 C ATOM 302 CD1 LEU A 19 2.419 23.282 1.374 1.00 0.00 C ATOM 303 CD2 LEU A 19 0.947 22.923 3.409 1.00 0.00 C ATOM 0 H LEU A 19 -0.987 21.995 0.726 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.231 24.667 -0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.518 25.095 1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.832 24.169 2.124 1.00 0.00 H new ATOM 0 HG LEU A 19 0.648 22.084 1.427 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.068 22.472 1.705 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.425 23.329 0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.781 24.226 1.780 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.628 22.137 3.734 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.258 23.874 3.842 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.064 22.687 3.740 1.00 0.00 H new ATOM 315 N PHE A 20 1.388 22.990 -1.223 1.00 0.00 N ATOM 316 CA PHE A 20 2.525 23.057 -2.141 1.00 0.00 C ATOM 317 C PHE A 20 2.019 23.281 -3.556 1.00 0.00 C ATOM 318 O PHE A 20 2.629 24.011 -4.338 1.00 0.00 O ATOM 319 CB PHE A 20 3.338 21.737 -2.076 1.00 0.00 C ATOM 320 CG PHE A 20 4.621 21.953 -1.310 1.00 0.00 C ATOM 321 CD1 PHE A 20 5.568 22.851 -1.805 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.866 21.262 -0.122 1.00 0.00 C ATOM 323 CE1 PHE A 20 6.762 23.061 -1.116 1.00 0.00 C ATOM 324 CE2 PHE A 20 6.065 21.470 0.572 1.00 0.00 C ATOM 325 CZ PHE A 20 7.014 22.370 0.074 1.00 0.00 C ATOM 0 H PHE A 20 1.233 22.075 -0.800 1.00 0.00 H new ATOM 0 HA PHE A 20 3.173 23.885 -1.852 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.745 20.959 -1.595 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.562 21.389 -3.084 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.375 23.385 -2.724 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.132 20.568 0.261 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.492 23.757 -1.501 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.257 20.936 1.491 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.939 22.531 0.607 1.00 0.00 H new ATOM 335 N GLY A 21 0.890 22.682 -3.865 1.00 0.00 N ATOM 336 CA GLY A 21 0.280 22.847 -5.179 1.00 0.00 C ATOM 337 C GLY A 21 0.526 21.640 -6.036 1.00 0.00 C ATOM 338 O GLY A 21 0.262 21.657 -7.237 1.00 0.00 O ATOM 0 H GLY A 21 0.371 22.076 -3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.792 23.008 -5.069 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.688 23.733 -5.665 1.00 0.00 H new ATOM 342 N THR A 22 1.027 20.594 -5.407 1.00 0.00 N ATOM 343 CA THR A 22 1.295 19.350 -6.119 1.00 0.00 C ATOM 344 C THR A 22 2.214 19.553 -7.283 1.00 0.00 C ATOM 345 O THR A 22 2.569 18.606 -7.985 1.00 0.00 O ATOM 346 CB THR A 22 -0.009 18.769 -6.604 1.00 0.00 C ATOM 347 OG1 THR A 22 -0.593 19.605 -7.596 1.00 0.00 O ATOM 348 CG2 THR A 22 -0.936 18.630 -5.394 1.00 0.00 C ATOM 0 H THR A 22 1.256 20.576 -4.413 1.00 0.00 H new ATOM 0 HA THR A 22 1.787 18.667 -5.427 1.00 0.00 H new ATOM 0 HB THR A 22 0.158 17.794 -7.062 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.008 20.355 -7.787 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.890 18.211 -5.713 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.477 17.969 -4.658 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.101 19.611 -4.948 1.00 0.00 H new ATOM 356 N LYS A 23 2.592 20.792 -7.499 1.00 0.00 N ATOM 357 CA LYS A 23 3.457 21.112 -8.597 1.00 0.00 C ATOM 358 C LYS A 23 4.917 20.901 -8.221 1.00 0.00 C ATOM 359 O LYS A 23 5.719 20.472 -9.048 1.00 0.00 O ATOM 360 CB LYS A 23 3.201 22.557 -9.048 1.00 0.00 C ATOM 361 CG LYS A 23 4.292 23.007 -10.046 1.00 0.00 C ATOM 362 CD LYS A 23 5.359 23.859 -9.333 1.00 0.00 C ATOM 363 CE LYS A 23 6.474 24.234 -10.322 1.00 0.00 C ATOM 364 NZ LYS A 23 7.489 25.086 -9.632 1.00 0.00 N ATOM 0 H LYS A 23 2.312 21.589 -6.927 1.00 0.00 H new ATOM 0 HA LYS A 23 3.238 20.442 -9.428 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.219 22.631 -9.514 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.194 23.220 -8.183 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.760 22.134 -10.500 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.839 23.582 -10.854 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.904 24.762 -8.925 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.777 23.305 -8.492 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.946 23.333 -10.713 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.054 24.769 -11.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.243 25.339 -10.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.034 25.952 -9.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.898 24.561 -8.833 1.00 0.00 H new ATOM 378 N LYS A 24 5.265 21.199 -6.981 1.00 0.00 N ATOM 379 CA LYS A 24 6.620 21.030 -6.535 1.00 0.00 C ATOM 380 C LYS A 24 7.014 19.557 -6.580 1.00 0.00 C ATOM 381 O LYS A 24 8.071 19.201 -7.082 1.00 0.00 O ATOM 382 CB LYS A 24 6.704 21.560 -5.103 1.00 0.00 C ATOM 383 CG LYS A 24 8.094 21.328 -4.507 1.00 0.00 C ATOM 384 CD LYS A 24 9.059 22.460 -4.914 1.00 0.00 C ATOM 385 CE LYS A 24 8.983 23.585 -3.882 1.00 0.00 C ATOM 386 NZ LYS A 24 9.915 24.684 -4.264 1.00 0.00 N ATOM 0 H LYS A 24 4.624 21.558 -6.274 1.00 0.00 H new ATOM 0 HA LYS A 24 7.305 21.575 -7.184 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.474 22.626 -5.093 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.954 21.066 -4.485 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.025 21.276 -3.420 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.486 20.370 -4.848 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.078 22.079 -4.979 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.797 22.839 -5.902 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.963 23.966 -3.820 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.242 23.203 -2.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.860 25.447 -3.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.887 24.317 -4.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.649 25.056 -5.198 1.00 0.00 H new ATOM 400 N LEU A 25 6.154 18.726 -6.028 1.00 0.00 N ATOM 401 CA LEU A 25 6.404 17.293 -5.960 1.00 0.00 C ATOM 402 C LEU A 25 6.551 16.736 -7.330 1.00 0.00 C ATOM 403 O LEU A 25 7.338 15.843 -7.578 1.00 0.00 O ATOM 404 CB LEU A 25 5.258 16.545 -5.296 1.00 0.00 C ATOM 405 CG LEU A 25 4.898 17.264 -3.982 1.00 0.00 C ATOM 406 CD1 LEU A 25 4.004 18.491 -4.218 1.00 0.00 C ATOM 407 CD2 LEU A 25 4.206 16.320 -3.005 1.00 0.00 C ATOM 0 H LEU A 25 5.268 19.017 -5.616 1.00 0.00 H new ATOM 0 HA LEU A 25 7.314 17.164 -5.374 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.393 16.512 -5.959 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.545 15.513 -5.096 1.00 0.00 H new ATOM 0 HG LEU A 25 5.841 17.602 -3.552 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.777 18.965 -3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.524 19.201 -4.861 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.076 18.179 -4.698 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.965 16.858 -2.088 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.289 15.940 -3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.869 15.486 -2.773 1.00 0.00 H new ATOM 463 N SER A 30 9.767 14.143 -10.090 1.00 0.00 N ATOM 464 CA SER A 30 10.059 13.589 -11.402 1.00 0.00 C ATOM 465 C SER A 30 11.461 13.012 -11.470 1.00 0.00 C ATOM 466 O SER A 30 11.667 11.928 -12.017 1.00 0.00 O ATOM 467 CB SER A 30 9.895 14.661 -12.478 1.00 0.00 C ATOM 468 OG SER A 30 10.454 14.189 -13.697 1.00 0.00 O ATOM 0 HA SER A 30 9.350 12.780 -11.579 1.00 0.00 H new ATOM 0 HB2 SER A 30 8.840 14.897 -12.615 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.390 15.582 -12.169 1.00 0.00 H new ATOM 0 HG SER A 30 10.350 14.873 -14.391 1.00 0.00 H new ATOM 474 N ASP A 31 12.420 13.724 -10.913 1.00 0.00 N ATOM 475 CA ASP A 31 13.794 13.257 -10.921 1.00 0.00 C ATOM 476 C ASP A 31 14.013 12.311 -9.758 1.00 0.00 C ATOM 477 O ASP A 31 14.734 11.319 -9.869 1.00 0.00 O ATOM 478 CB ASP A 31 14.739 14.449 -10.807 1.00 0.00 C ATOM 479 CG ASP A 31 14.722 15.248 -12.107 1.00 0.00 C ATOM 480 OD1 ASP A 31 14.273 14.707 -13.106 1.00 0.00 O ATOM 481 OD2 ASP A 31 15.156 16.388 -12.087 1.00 0.00 O ATOM 0 H ASP A 31 12.276 14.622 -10.452 1.00 0.00 H new ATOM 0 HA ASP A 31 13.995 12.730 -11.854 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.438 15.085 -9.975 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.751 14.104 -10.595 1.00 0.00 H new ATOM 486 N LEU A 32 13.378 12.628 -8.643 1.00 0.00 N ATOM 487 CA LEU A 32 13.501 11.800 -7.459 1.00 0.00 C ATOM 488 C LEU A 32 12.748 10.495 -7.623 1.00 0.00 C ATOM 489 O LEU A 32 13.243 9.431 -7.275 1.00 0.00 O ATOM 490 CB LEU A 32 12.978 12.558 -6.234 1.00 0.00 C ATOM 491 CG LEU A 32 14.101 13.387 -5.606 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.805 14.240 -6.671 1.00 0.00 C ATOM 493 CD2 LEU A 32 13.529 14.291 -4.508 1.00 0.00 C ATOM 0 H LEU A 32 12.778 13.445 -8.534 1.00 0.00 H new ATOM 0 HA LEU A 32 14.556 11.566 -7.316 1.00 0.00 H new ATOM 0 HB2 LEU A 32 12.154 13.210 -6.525 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.584 11.853 -5.502 1.00 0.00 H new ATOM 0 HG LEU A 32 14.832 12.707 -5.169 1.00 0.00 H new ATOM 0 HD11 LEU A 32 15.600 14.822 -6.204 1.00 0.00 H new ATOM 0 HD12 LEU A 32 15.232 13.590 -7.434 1.00 0.00 H new ATOM 0 HD13 LEU A 32 14.084 14.915 -7.131 1.00 0.00 H new ATOM 0 HD21 LEU A 32 14.333 14.878 -4.065 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.785 14.961 -4.939 1.00 0.00 H new ATOM 0 HD23 LEU A 32 13.061 13.677 -3.738 1.00 0.00 H new ATOM 505 N GLY A 33 11.548 10.574 -8.142 1.00 0.00 N ATOM 506 CA GLY A 33 10.767 9.372 -8.315 1.00 0.00 C ATOM 507 C GLY A 33 11.473 8.427 -9.267 1.00 0.00 C ATOM 508 O GLY A 33 11.560 7.224 -9.021 1.00 0.00 O ATOM 0 H GLY A 33 11.097 11.437 -8.447 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.616 8.885 -7.352 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.780 9.623 -8.704 1.00 0.00 H new ATOM 512 N ALA A 34 11.988 8.984 -10.351 1.00 0.00 N ATOM 513 CA ALA A 34 12.696 8.187 -11.332 1.00 0.00 C ATOM 514 C ALA A 34 14.033 7.710 -10.791 1.00 0.00 C ATOM 515 O ALA A 34 14.446 6.579 -11.042 1.00 0.00 O ATOM 516 CB ALA A 34 12.916 8.991 -12.610 1.00 0.00 C ATOM 0 H ALA A 34 11.928 9.978 -10.571 1.00 0.00 H new ATOM 0 HA ALA A 34 12.083 7.314 -11.556 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.449 8.379 -13.338 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.952 9.289 -13.023 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.504 9.880 -12.384 1.00 0.00 H new ATOM 522 N SER A 35 14.721 8.577 -10.065 1.00 0.00 N ATOM 523 CA SER A 35 16.026 8.220 -9.526 1.00 0.00 C ATOM 524 C SER A 35 15.916 7.084 -8.519 1.00 0.00 C ATOM 525 O SER A 35 16.734 6.163 -8.509 1.00 0.00 O ATOM 526 CB SER A 35 16.674 9.443 -8.880 1.00 0.00 C ATOM 527 OG SER A 35 17.954 9.085 -8.374 1.00 0.00 O ATOM 0 H SER A 35 14.405 9.520 -9.837 1.00 0.00 H new ATOM 0 HA SER A 35 16.652 7.875 -10.349 1.00 0.00 H new ATOM 0 HB2 SER A 35 16.771 10.246 -9.611 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.044 9.820 -8.074 1.00 0.00 H new ATOM 0 HG SER A 35 18.373 9.868 -7.960 1.00 0.00 H new ATOM 533 N ILE A 36 14.904 7.163 -7.682 1.00 0.00 N ATOM 534 CA ILE A 36 14.672 6.152 -6.666 1.00 0.00 C ATOM 535 C ILE A 36 14.250 4.848 -7.283 1.00 0.00 C ATOM 536 O ILE A 36 14.640 3.782 -6.821 1.00 0.00 O ATOM 537 CB ILE A 36 13.606 6.656 -5.687 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.272 7.434 -4.549 1.00 0.00 C ATOM 539 CG2 ILE A 36 12.825 5.486 -5.061 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.303 8.439 -5.062 1.00 0.00 C ATOM 0 H ILE A 36 14.223 7.922 -7.684 1.00 0.00 H new ATOM 0 HA ILE A 36 15.603 5.972 -6.128 1.00 0.00 H new ATOM 0 HB ILE A 36 12.922 7.293 -6.248 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.509 7.960 -3.976 1.00 0.00 H new ATOM 0 HG13 ILE A 36 14.757 6.734 -3.868 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.076 5.876 -4.371 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.331 4.916 -5.848 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.514 4.837 -4.520 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.748 8.966 -4.218 1.00 0.00 H new ATOM 0 HD12 ILE A 36 16.082 7.912 -5.613 1.00 0.00 H new ATOM 0 HD13 ILE A 36 14.815 9.156 -5.722 1.00 0.00 H new ATOM 552 N LYS A 37 13.439 4.919 -8.306 1.00 0.00 N ATOM 553 CA LYS A 37 12.980 3.700 -8.920 1.00 0.00 C ATOM 554 C LYS A 37 14.207 2.942 -9.406 1.00 0.00 C ATOM 555 O LYS A 37 14.305 1.730 -9.251 1.00 0.00 O ATOM 556 CB LYS A 37 12.002 4.030 -10.084 1.00 0.00 C ATOM 557 CG LYS A 37 12.682 3.854 -11.454 1.00 0.00 C ATOM 558 CD LYS A 37 11.747 4.236 -12.599 1.00 0.00 C ATOM 559 CE LYS A 37 12.512 4.061 -13.914 1.00 0.00 C ATOM 560 NZ LYS A 37 12.924 2.632 -14.066 1.00 0.00 N ATOM 0 H LYS A 37 13.090 5.782 -8.723 1.00 0.00 H new ATOM 0 HA LYS A 37 12.431 3.080 -8.211 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.129 3.380 -10.023 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.645 5.055 -9.982 1.00 0.00 H new ATOM 0 HG2 LYS A 37 13.581 4.470 -11.497 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.999 2.818 -11.573 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.857 3.607 -12.590 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.410 5.267 -12.488 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.885 4.361 -14.754 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.390 4.707 -13.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.114 2.430 -15.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.785 2.458 -13.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.161 2.013 -13.727 1.00 0.00 H new ATOM 574 N GLY A 38 15.146 3.683 -9.962 1.00 0.00 N ATOM 575 CA GLY A 38 16.371 3.084 -10.442 1.00 0.00 C ATOM 576 C GLY A 38 17.192 2.549 -9.277 1.00 0.00 C ATOM 577 O GLY A 38 17.841 1.509 -9.388 1.00 0.00 O ATOM 0 H GLY A 38 15.083 4.693 -10.091 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.140 2.275 -11.135 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.951 3.822 -10.996 1.00 0.00 H new ATOM 581 N PHE A 39 17.160 3.274 -8.163 1.00 0.00 N ATOM 582 CA PHE A 39 17.912 2.869 -6.992 1.00 0.00 C ATOM 583 C PHE A 39 17.270 1.650 -6.361 1.00 0.00 C ATOM 584 O PHE A 39 17.934 0.645 -6.101 1.00 0.00 O ATOM 585 CB PHE A 39 17.985 4.023 -5.987 1.00 0.00 C ATOM 586 CG PHE A 39 19.178 3.836 -5.070 1.00 0.00 C ATOM 587 CD1 PHE A 39 20.474 3.889 -5.602 1.00 0.00 C ATOM 588 CD2 PHE A 39 18.996 3.608 -3.701 1.00 0.00 C ATOM 589 CE1 PHE A 39 21.583 3.714 -4.767 1.00 0.00 C ATOM 590 CE2 PHE A 39 20.106 3.432 -2.865 1.00 0.00 C ATOM 591 CZ PHE A 39 21.399 3.486 -3.400 1.00 0.00 C ATOM 0 H PHE A 39 16.626 4.136 -8.052 1.00 0.00 H new ATOM 0 HA PHE A 39 18.927 2.610 -7.292 1.00 0.00 H new ATOM 0 HB2 PHE A 39 18.068 4.972 -6.516 1.00 0.00 H new ATOM 0 HB3 PHE A 39 17.067 4.064 -5.400 1.00 0.00 H new ATOM 0 HD1 PHE A 39 20.617 4.065 -6.658 1.00 0.00 H new ATOM 0 HD2 PHE A 39 17.999 3.568 -3.289 1.00 0.00 H new ATOM 0 HE1 PHE A 39 22.581 3.755 -5.178 1.00 0.00 H new ATOM 0 HE2 PHE A 39 19.965 3.255 -1.809 1.00 0.00 H new ATOM 0 HZ PHE A 39 22.255 3.351 -2.756 1.00 0.00 H new ATOM 601 N LYS A 40 15.971 1.736 -6.152 1.00 0.00 N ATOM 602 CA LYS A 40 15.240 0.621 -5.583 1.00 0.00 C ATOM 603 C LYS A 40 15.299 -0.578 -6.507 1.00 0.00 C ATOM 604 O LYS A 40 15.401 -1.713 -6.047 1.00 0.00 O ATOM 605 CB LYS A 40 13.783 1.013 -5.320 1.00 0.00 C ATOM 606 CG LYS A 40 13.697 1.809 -4.021 1.00 0.00 C ATOM 607 CD LYS A 40 12.262 2.290 -3.816 1.00 0.00 C ATOM 608 CE LYS A 40 12.130 2.947 -2.440 1.00 0.00 C ATOM 609 NZ LYS A 40 13.014 4.144 -2.365 1.00 0.00 N ATOM 0 H LYS A 40 15.405 2.557 -6.365 1.00 0.00 H new ATOM 0 HA LYS A 40 15.706 0.354 -4.634 1.00 0.00 H new ATOM 0 HB2 LYS A 40 13.400 1.607 -6.149 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.161 0.120 -5.254 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.008 1.189 -3.180 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.376 2.661 -4.058 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.992 3.001 -4.597 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.572 1.450 -3.897 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.094 3.237 -2.263 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.399 2.235 -1.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.367 4.255 -1.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 13.818 4.023 -3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.475 4.991 -2.636 1.00 0.00 H new ATOM 623 N LYS A 41 15.220 -0.336 -7.801 1.00 0.00 N ATOM 624 CA LYS A 41 15.261 -1.433 -8.745 1.00 0.00 C ATOM 625 C LYS A 41 16.582 -2.178 -8.627 1.00 0.00 C ATOM 626 O LYS A 41 16.634 -3.401 -8.748 1.00 0.00 O ATOM 627 CB LYS A 41 15.084 -0.922 -10.174 1.00 0.00 C ATOM 628 CG LYS A 41 15.006 -2.099 -11.153 1.00 0.00 C ATOM 629 CD LYS A 41 14.881 -1.566 -12.586 1.00 0.00 C ATOM 630 CE LYS A 41 13.599 -0.732 -12.741 1.00 0.00 C ATOM 631 NZ LYS A 41 12.509 -1.313 -11.906 1.00 0.00 N ATOM 0 H LYS A 41 15.129 0.591 -8.216 1.00 0.00 H new ATOM 0 HA LYS A 41 14.442 -2.114 -8.512 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.177 -0.322 -10.243 1.00 0.00 H new ATOM 0 HB3 LYS A 41 15.917 -0.272 -10.441 1.00 0.00 H new ATOM 0 HG2 LYS A 41 15.896 -2.721 -11.062 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.150 -2.730 -10.912 1.00 0.00 H new ATOM 0 HD2 LYS A 41 15.750 -0.956 -12.830 1.00 0.00 H new ATOM 0 HD3 LYS A 41 14.868 -2.398 -13.290 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.788 0.299 -12.442 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.294 -0.709 -13.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.592 -0.939 -12.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 12.513 -2.349 -12.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.661 -1.057 -10.910 1.00 0.00 H new ATOM 645 N ALA A 42 17.649 -1.432 -8.386 1.00 0.00 N ATOM 646 CA ALA A 42 18.965 -2.034 -8.250 1.00 0.00 C ATOM 647 C ALA A 42 19.025 -2.896 -6.991 1.00 0.00 C ATOM 648 O ALA A 42 19.670 -3.946 -6.975 1.00 0.00 O ATOM 649 CB ALA A 42 20.032 -0.935 -8.189 1.00 0.00 C ATOM 0 H ALA A 42 17.630 -0.418 -8.281 1.00 0.00 H new ATOM 0 HA ALA A 42 19.156 -2.670 -9.115 1.00 0.00 H new ATOM 0 HB1 ALA A 42 21.017 -1.390 -8.087 1.00 0.00 H new ATOM 0 HB2 ALA A 42 19.998 -0.344 -9.104 1.00 0.00 H new ATOM 0 HB3 ALA A 42 19.840 -0.289 -7.332 1.00 0.00 H new