USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 207 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 13 THR OG1 : rot -92:sc= 1.21 USER MOD Set 1.2: A 14 ASN : amide:sc= 1.25 K(o=2.5,f=0.92) USER MOD Single : A 1 LEU N :NH3+ -113:sc= 0.125 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -11.854 7.997 3.091 1.00 0.00 N ATOM 2 CA LEU A 1 -12.417 7.423 1.849 1.00 0.00 C ATOM 3 C LEU A 1 -12.828 5.969 2.087 1.00 0.00 C ATOM 4 O LEU A 1 -12.604 5.436 3.176 1.00 0.00 O ATOM 5 CB LEU A 1 -11.378 7.514 0.724 1.00 0.00 C ATOM 6 CG LEU A 1 -11.916 7.307 -0.693 1.00 0.00 C ATOM 7 CD1 LEU A 1 -12.984 8.339 -1.019 1.00 0.00 C ATOM 8 CD2 LEU A 1 -10.785 7.380 -1.702 1.00 0.00 C ATOM 0 H1 LEU A 1 -12.489 8.738 3.450 1.00 0.00 H new ATOM 0 H2 LEU A 1 -11.757 7.248 3.806 1.00 0.00 H new ATOM 0 H3 LEU A 1 -10.920 8.408 2.891 1.00 0.00 H new ATOM 0 HA LEU A 1 -13.302 7.987 1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.901 8.493 0.773 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.602 6.772 0.910 1.00 0.00 H new ATOM 0 HG LEU A 1 -12.369 6.317 -0.747 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -13.353 8.174 -2.031 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -13.809 8.245 -0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -12.557 9.339 -0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -11.183 7.231 -2.706 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.307 8.358 -1.643 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -10.052 6.604 -1.483 1.00 0.00 H new ATOM 22 N ARG A 2 -13.442 5.345 1.079 1.00 0.00 N ATOM 23 CA ARG A 2 -13.845 3.939 1.156 1.00 0.00 C ATOM 24 C ARG A 2 -12.681 3.070 1.612 1.00 0.00 C ATOM 25 O ARG A 2 -11.547 3.241 1.160 1.00 0.00 O ATOM 26 CB ARG A 2 -14.297 3.447 -0.214 1.00 0.00 C ATOM 27 CG ARG A 2 -15.114 2.164 -0.182 1.00 0.00 C ATOM 28 CD ARG A 2 -16.575 2.429 0.153 1.00 0.00 C ATOM 29 NE ARG A 2 -16.774 2.842 1.543 1.00 0.00 N ATOM 30 CZ ARG A 2 -17.506 3.895 1.913 1.00 0.00 C ATOM 31 NH1 ARG A 2 -18.038 4.699 0.997 1.00 0.00 N ATOM 32 NH2 ARG A 2 -17.695 4.145 3.201 1.00 0.00 N ATOM 0 H ARG A 2 -13.672 5.796 0.193 1.00 0.00 H new ATOM 0 HA ARG A 2 -14.663 3.866 1.873 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -14.889 4.229 -0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -13.418 3.288 -0.838 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -15.048 1.667 -1.150 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -14.690 1.482 0.556 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -16.960 3.204 -0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -17.156 1.527 -0.040 1.00 0.00 H new ATOM 0 HE ARG A 2 -16.325 2.291 2.275 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -17.888 4.512 0.006 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -18.596 5.502 1.286 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -17.282 3.534 3.905 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -18.254 4.949 3.488 1.00 0.00 H new ATOM 46 N LEU A 3 -12.980 2.128 2.496 1.00 0.00 N ATOM 47 CA LEU A 3 -11.968 1.247 3.054 1.00 0.00 C ATOM 48 C LEU A 3 -11.273 0.427 1.991 1.00 0.00 C ATOM 49 O LEU A 3 -10.134 0.014 2.179 1.00 0.00 O ATOM 50 CB LEU A 3 -12.565 0.317 4.110 1.00 0.00 C ATOM 51 CG LEU A 3 -13.934 -0.290 3.783 1.00 0.00 C ATOM 52 CD1 LEU A 3 -13.798 -1.481 2.849 1.00 0.00 C ATOM 53 CD2 LEU A 3 -14.635 -0.702 5.058 1.00 0.00 C ATOM 0 H LEU A 3 -13.923 1.955 2.843 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.225 1.892 3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.862 -0.498 4.285 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.651 0.871 5.045 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.530 0.468 3.275 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.785 -1.890 2.635 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.328 -1.162 1.919 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.183 -2.246 3.322 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.607 -1.132 4.816 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.031 -1.442 5.583 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.773 0.171 5.696 1.00 0.00 H new ATOM 65 N ILE A 4 -11.960 0.180 0.889 1.00 0.00 N ATOM 66 CA ILE A 4 -11.372 -0.566 -0.206 1.00 0.00 C ATOM 67 C ILE A 4 -10.128 0.151 -0.726 1.00 0.00 C ATOM 68 O ILE A 4 -9.083 -0.461 -0.931 1.00 0.00 O ATOM 69 CB ILE A 4 -12.377 -0.778 -1.362 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.547 -1.654 -0.903 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.690 -1.398 -2.571 1.00 0.00 C ATOM 72 CD1 ILE A 4 -13.140 -3.044 -0.454 1.00 0.00 C ATOM 0 H ILE A 4 -12.921 0.484 0.731 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.093 -1.547 0.179 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.768 0.197 -1.655 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.061 -1.154 -0.082 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.263 -1.743 -1.720 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.417 -1.537 -3.371 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.894 -0.738 -2.915 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.266 -2.363 -2.293 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.025 -3.600 -0.145 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.654 -3.565 -1.279 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.448 -2.967 0.385 1.00 0.00 H new ATOM 84 N HIS A 5 -10.237 1.461 -0.902 1.00 0.00 N ATOM 85 CA HIS A 5 -9.099 2.263 -1.332 1.00 0.00 C ATOM 86 C HIS A 5 -8.069 2.356 -0.214 1.00 0.00 C ATOM 87 O HIS A 5 -6.865 2.399 -0.468 1.00 0.00 O ATOM 88 CB HIS A 5 -9.542 3.667 -1.757 1.00 0.00 C ATOM 89 CG HIS A 5 -10.181 3.717 -3.109 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.710 4.509 -4.132 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.268 3.076 -3.602 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.477 4.354 -5.192 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.428 3.490 -4.898 1.00 0.00 N ATOM 0 H HIS A 5 -11.097 1.989 -0.755 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.647 1.773 -2.195 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.244 4.055 -1.019 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.676 4.328 -1.751 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.892 2.371 -3.073 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.348 4.851 -6.142 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.164 3.180 -5.533 1.00 0.00 H new ATOM 102 N ALA A 6 -8.555 2.351 1.023 1.00 0.00 N ATOM 103 CA ALA A 6 -7.687 2.452 2.187 1.00 0.00 C ATOM 104 C ALA A 6 -6.812 1.214 2.336 1.00 0.00 C ATOM 105 O ALA A 6 -5.613 1.326 2.575 1.00 0.00 O ATOM 106 CB ALA A 6 -8.510 2.676 3.446 1.00 0.00 C ATOM 0 H ALA A 6 -9.548 2.278 1.244 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.030 3.309 2.040 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.845 2.749 4.307 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.080 3.600 3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.195 1.840 3.587 1.00 0.00 H new ATOM 112 N VAL A 7 -7.407 0.030 2.194 1.00 0.00 N ATOM 113 CA VAL A 7 -6.654 -1.215 2.309 1.00 0.00 C ATOM 114 C VAL A 7 -5.717 -1.398 1.118 1.00 0.00 C ATOM 115 O VAL A 7 -4.590 -1.863 1.279 1.00 0.00 O ATOM 116 CB VAL A 7 -7.574 -2.455 2.463 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.630 -2.499 1.379 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.759 -3.737 2.445 1.00 0.00 C ATOM 0 H VAL A 7 -8.401 -0.092 2.001 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.061 -1.136 3.220 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.077 -2.369 3.426 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.257 -3.380 1.517 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.247 -1.602 1.436 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.148 -2.546 0.403 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.425 -4.593 2.554 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.222 -3.814 1.500 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.045 -3.726 3.268 1.00 0.00 H new ATOM 128 N ARG A 8 -6.174 -1.019 -0.071 1.00 0.00 N ATOM 129 CA ARG A 8 -5.333 -1.084 -1.257 1.00 0.00 C ATOM 130 C ARG A 8 -4.112 -0.196 -1.086 1.00 0.00 C ATOM 131 O ARG A 8 -2.980 -0.668 -1.168 1.00 0.00 O ATOM 132 CB ARG A 8 -6.123 -0.684 -2.504 1.00 0.00 C ATOM 133 CG ARG A 8 -6.790 -1.854 -3.215 1.00 0.00 C ATOM 134 CD ARG A 8 -7.611 -2.713 -2.265 1.00 0.00 C ATOM 135 NE ARG A 8 -8.382 -3.733 -2.968 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.066 -4.699 -2.358 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.031 -4.810 -1.036 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.776 -5.562 -3.068 1.00 0.00 N ATOM 0 H ARG A 8 -7.116 -0.666 -0.237 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.997 -2.113 -1.387 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.887 0.040 -2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.452 -0.183 -3.202 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.435 -1.475 -4.008 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.027 -2.470 -3.691 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.947 -3.193 -1.547 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.288 -2.076 -1.696 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.398 -3.704 -3.987 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.479 -4.154 -0.484 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.556 -5.551 -0.572 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.800 -5.488 -4.085 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.299 -6.301 -2.598 1.00 0.00 H new ATOM 152 N GLY A 9 -4.351 1.078 -0.806 1.00 0.00 N ATOM 153 CA GLY A 9 -3.264 2.006 -0.571 1.00 0.00 C ATOM 154 C GLY A 9 -2.379 1.554 0.573 1.00 0.00 C ATOM 155 O GLY A 9 -1.172 1.790 0.568 1.00 0.00 O ATOM 0 H GLY A 9 -5.283 1.486 -0.737 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.666 2.103 -1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.670 2.993 -0.349 1.00 0.00 H new ATOM 159 N TYR A 10 -2.993 0.891 1.549 1.00 0.00 N ATOM 160 CA TYR A 10 -2.273 0.307 2.668 1.00 0.00 C ATOM 161 C TYR A 10 -1.171 -0.629 2.182 1.00 0.00 C ATOM 162 O TYR A 10 0.008 -0.318 2.322 1.00 0.00 O ATOM 163 CB TYR A 10 -3.250 -0.432 3.593 1.00 0.00 C ATOM 164 CG TYR A 10 -2.599 -1.370 4.582 1.00 0.00 C ATOM 165 CD1 TYR A 10 -1.857 -0.887 5.651 1.00 0.00 C ATOM 166 CD2 TYR A 10 -2.734 -2.747 4.441 1.00 0.00 C ATOM 167 CE1 TYR A 10 -1.261 -1.750 6.549 1.00 0.00 C ATOM 168 CE2 TYR A 10 -2.142 -3.614 5.335 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.407 -3.111 6.387 1.00 0.00 C ATOM 170 OH TYR A 10 -0.811 -3.971 7.277 1.00 0.00 O ATOM 0 H TYR A 10 -4.002 0.746 1.583 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.798 1.110 3.231 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.835 0.305 4.143 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.949 -1.001 2.980 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.744 0.179 5.782 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.311 -3.143 3.619 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.683 -1.361 7.374 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.254 -4.681 5.212 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.012 -4.896 7.023 1.00 0.00 H new ATOM 180 N TRP A 11 -1.538 -1.753 1.578 1.00 0.00 N ATOM 181 CA TRP A 11 -0.538 -2.750 1.216 1.00 0.00 C ATOM 182 C TRP A 11 0.375 -2.239 0.106 1.00 0.00 C ATOM 183 O TRP A 11 1.562 -2.560 0.078 1.00 0.00 O ATOM 184 CB TRP A 11 -1.177 -4.098 0.847 1.00 0.00 C ATOM 185 CG TRP A 11 -2.006 -4.116 -0.402 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.346 -3.881 -0.498 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.561 -4.434 -1.726 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.759 -4.020 -1.799 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.680 -4.358 -2.572 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.321 -4.768 -2.275 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.596 -4.608 -3.939 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.239 -5.016 -3.631 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.370 -4.934 -4.450 1.00 0.00 C ATOM 0 H TRP A 11 -2.498 -1.994 1.333 1.00 0.00 H new ATOM 0 HA TRP A 11 0.079 -2.924 2.098 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.382 -4.837 0.742 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.803 -4.420 1.679 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.989 -3.623 0.330 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.713 -3.892 -2.135 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.558 -4.831 -1.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.468 -4.547 -4.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.714 -5.278 -4.066 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.273 -5.132 -5.507 1.00 0.00 H new ATOM 204 N LEU A 12 -0.166 -1.406 -0.774 1.00 0.00 N ATOM 205 CA LEU A 12 0.610 -0.831 -1.865 1.00 0.00 C ATOM 206 C LEU A 12 1.758 0.029 -1.348 1.00 0.00 C ATOM 207 O LEU A 12 2.811 0.096 -1.969 1.00 0.00 O ATOM 208 CB LEU A 12 -0.296 -0.008 -2.776 1.00 0.00 C ATOM 209 CG LEU A 12 -1.268 -0.829 -3.619 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.304 0.072 -4.271 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.516 -1.616 -4.681 1.00 0.00 C ATOM 0 H LEU A 12 -1.143 -1.113 -0.753 1.00 0.00 H new ATOM 0 HA LEU A 12 1.043 -1.653 -2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.867 0.690 -2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.327 0.589 -3.442 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.782 -1.530 -2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.988 -0.532 -4.868 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.865 0.599 -3.499 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.804 0.796 -4.914 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.224 -2.196 -5.273 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.022 -0.927 -5.331 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.193 -2.290 -4.200 1.00 0.00 H new ATOM 223 N THR A 13 1.554 0.688 -0.215 1.00 0.00 N ATOM 224 CA THR A 13 2.599 1.516 0.383 1.00 0.00 C ATOM 225 C THR A 13 3.454 0.712 1.361 1.00 0.00 C ATOM 226 O THR A 13 4.501 1.172 1.817 1.00 0.00 O ATOM 227 CB THR A 13 2.000 2.732 1.119 1.00 0.00 C ATOM 228 OG1 THR A 13 0.997 2.302 2.047 1.00 0.00 O ATOM 229 CG2 THR A 13 1.388 3.712 0.137 1.00 0.00 C ATOM 0 H THR A 13 0.679 0.667 0.309 1.00 0.00 H new ATOM 0 HA THR A 13 3.227 1.868 -0.435 1.00 0.00 H new ATOM 0 HB THR A 13 2.807 3.231 1.657 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.120 2.313 1.609 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.973 4.560 0.681 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.156 4.064 -0.552 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.595 3.217 -0.424 1.00 0.00 H new ATOM 237 N ASN A 14 3.008 -0.498 1.663 1.00 0.00 N ATOM 238 CA ASN A 14 3.619 -1.306 2.716 1.00 0.00 C ATOM 239 C ASN A 14 4.569 -2.357 2.171 1.00 0.00 C ATOM 240 O ASN A 14 5.600 -2.638 2.785 1.00 0.00 O ATOM 241 CB ASN A 14 2.531 -1.976 3.534 1.00 0.00 C ATOM 242 CG ASN A 14 2.171 -1.177 4.773 1.00 0.00 C ATOM 243 OD1 ASN A 14 2.684 -1.437 5.862 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.306 -0.191 4.612 1.00 0.00 N ATOM 0 H ASN A 14 2.222 -0.947 1.193 1.00 0.00 H new ATOM 0 HA ASN A 14 4.208 -0.634 3.341 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.642 -2.106 2.916 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.862 -2.972 3.829 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.040 0.389 5.408 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.905 -0.010 3.692 1.00 0.00 H new ATOM 251 N LYS A 15 4.230 -2.940 1.025 1.00 0.00 N ATOM 252 CA LYS A 15 5.091 -3.942 0.396 1.00 0.00 C ATOM 253 C LYS A 15 6.422 -3.308 0.009 1.00 0.00 C ATOM 254 O LYS A 15 7.415 -3.995 -0.239 1.00 0.00 O ATOM 255 CB LYS A 15 4.425 -4.529 -0.852 1.00 0.00 C ATOM 256 CG LYS A 15 3.033 -5.095 -0.610 1.00 0.00 C ATOM 257 CD LYS A 15 3.031 -6.221 0.415 1.00 0.00 C ATOM 258 CE LYS A 15 3.771 -7.449 -0.091 1.00 0.00 C ATOM 259 NZ LYS A 15 3.716 -8.565 0.889 1.00 0.00 N ATOM 0 H LYS A 15 3.371 -2.739 0.514 1.00 0.00 H new ATOM 0 HA LYS A 15 5.259 -4.746 1.112 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.362 -3.753 -1.615 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.061 -5.318 -1.252 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.374 -4.297 -0.269 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.626 -5.464 -1.551 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.494 -5.873 1.338 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.003 -6.490 0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.336 -7.773 -1.036 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.811 -7.191 -0.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.231 -9.385 0.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.154 -8.264 1.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.724 -8.828 1.061 1.00 0.00 H new ATOM 273 N VAL A 16 6.413 -1.989 -0.037 1.00 0.00 N ATOM 274 CA VAL A 16 7.574 -1.202 -0.399 1.00 0.00 C ATOM 275 C VAL A 16 8.436 -0.941 0.830 1.00 0.00 C ATOM 276 O VAL A 16 7.982 -0.305 1.782 1.00 0.00 O ATOM 277 CB VAL A 16 7.138 0.153 -0.985 1.00 0.00 C ATOM 278 CG1 VAL A 16 8.182 0.690 -1.951 1.00 0.00 C ATOM 279 CG2 VAL A 16 5.771 0.035 -1.646 1.00 0.00 C ATOM 0 H VAL A 16 5.589 -1.428 0.179 1.00 0.00 H new ATOM 0 HA VAL A 16 8.144 -1.760 -1.141 1.00 0.00 H new ATOM 0 HB VAL A 16 7.052 0.870 -0.168 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.849 1.648 -2.351 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.128 0.824 -1.427 1.00 0.00 H new ATOM 0 HG13 VAL A 16 8.318 -0.017 -2.769 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.480 1.003 -2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.818 -0.699 -2.450 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.036 -0.283 -0.907 1.00 0.00 H new ATOM 289 N PRO A 17 9.677 -1.436 0.843 1.00 0.00 N ATOM 290 CA PRO A 17 10.593 -1.181 1.947 1.00 0.00 C ATOM 291 C PRO A 17 11.065 0.269 1.957 1.00 0.00 C ATOM 292 O PRO A 17 11.711 0.732 1.013 1.00 0.00 O ATOM 293 CB PRO A 17 11.763 -2.128 1.678 1.00 0.00 C ATOM 294 CG PRO A 17 11.720 -2.396 0.212 1.00 0.00 C ATOM 295 CD PRO A 17 10.278 -2.284 -0.202 1.00 0.00 C ATOM 0 HA PRO A 17 10.126 -1.345 2.918 1.00 0.00 H new ATOM 0 HB2 PRO A 17 12.711 -1.675 1.968 1.00 0.00 H new ATOM 0 HB3 PRO A 17 11.663 -3.050 2.250 1.00 0.00 H new ATOM 0 HG2 PRO A 17 12.336 -1.680 -0.331 1.00 0.00 H new ATOM 0 HG3 PRO A 17 12.112 -3.388 -0.012 1.00 0.00 H new ATOM 0 HD2 PRO A 17 10.179 -1.833 -1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.798 -3.262 -0.249 1.00 0.00 H new ATOM 303 N ILE A 18 10.744 0.982 3.024 1.00 0.00 N ATOM 304 CA ILE A 18 11.123 2.378 3.142 1.00 0.00 C ATOM 305 C ILE A 18 12.371 2.503 4.002 1.00 0.00 C ATOM 306 O ILE A 18 12.298 2.820 5.189 1.00 0.00 O ATOM 307 CB ILE A 18 9.985 3.234 3.749 1.00 0.00 C ATOM 308 CG1 ILE A 18 8.677 3.002 2.987 1.00 0.00 C ATOM 309 CG2 ILE A 18 10.359 4.714 3.717 1.00 0.00 C ATOM 310 CD1 ILE A 18 7.493 3.746 3.571 1.00 0.00 C ATOM 0 H ILE A 18 10.222 0.616 3.820 1.00 0.00 H new ATOM 0 HA ILE A 18 11.324 2.752 2.138 1.00 0.00 H new ATOM 0 HB ILE A 18 9.841 2.932 4.787 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.812 3.308 1.950 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.456 1.935 2.978 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.549 5.303 4.147 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.269 4.872 4.295 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.526 5.025 2.686 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.602 3.534 2.980 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.331 3.423 4.599 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.693 4.817 3.555 1.00 0.00 H new ATOM 322 N LYS A 19 13.517 2.220 3.406 1.00 0.00 N ATOM 323 CA LYS A 19 14.781 2.313 4.121 1.00 0.00 C ATOM 324 C LYS A 19 15.422 3.668 3.864 1.00 0.00 C ATOM 325 O LYS A 19 16.265 4.130 4.632 1.00 0.00 O ATOM 326 CB LYS A 19 15.727 1.190 3.692 1.00 0.00 C ATOM 327 CG LYS A 19 15.083 -0.188 3.709 1.00 0.00 C ATOM 328 CD LYS A 19 16.072 -1.282 3.338 1.00 0.00 C ATOM 329 CE LYS A 19 17.115 -1.485 4.425 1.00 0.00 C ATOM 330 NZ LYS A 19 18.054 -2.591 4.099 1.00 0.00 N ATOM 0 H LYS A 19 13.600 1.925 2.433 1.00 0.00 H new ATOM 0 HA LYS A 19 14.587 2.208 5.188 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.093 1.399 2.687 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.594 1.185 4.352 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.677 -0.387 4.701 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.245 -0.205 3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.536 -2.216 3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 19 16.567 -1.024 2.402 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.677 -0.562 4.564 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.616 -1.700 5.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 18.748 -2.695 4.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.522 -3.478 3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 18.550 -2.375 3.211 1.00 0.00 H new ATOM 344 N ARG A 20 15.018 4.298 2.770 1.00 0.00 N ATOM 345 CA ARG A 20 15.484 5.633 2.441 1.00 0.00 C ATOM 346 C ARG A 20 14.461 6.665 2.895 1.00 0.00 C ATOM 347 O ARG A 20 13.259 6.394 2.903 1.00 0.00 O ATOM 348 CB ARG A 20 15.707 5.770 0.937 1.00 0.00 C ATOM 349 CG ARG A 20 16.694 4.768 0.371 1.00 0.00 C ATOM 350 CD ARG A 20 16.882 4.961 -1.125 1.00 0.00 C ATOM 351 NE ARG A 20 17.370 6.299 -1.461 1.00 0.00 N ATOM 352 CZ ARG A 20 17.287 6.838 -2.679 1.00 0.00 C ATOM 353 NH1 ARG A 20 16.748 6.149 -3.678 1.00 0.00 N ATOM 354 NH2 ARG A 20 17.749 8.062 -2.898 1.00 0.00 N ATOM 0 H ARG A 20 14.365 3.902 2.094 1.00 0.00 H new ATOM 0 HA ARG A 20 16.430 5.803 2.955 1.00 0.00 H new ATOM 0 HB2 ARG A 20 14.752 5.654 0.425 1.00 0.00 H new ATOM 0 HB3 ARG A 20 16.063 6.778 0.722 1.00 0.00 H new ATOM 0 HG2 ARG A 20 17.654 4.874 0.877 1.00 0.00 H new ATOM 0 HG3 ARG A 20 16.341 3.756 0.567 1.00 0.00 H new ATOM 0 HD2 ARG A 20 17.586 4.217 -1.498 1.00 0.00 H new ATOM 0 HD3 ARG A 20 15.933 4.786 -1.633 1.00 0.00 H new ATOM 0 HE ARG A 20 17.799 6.853 -0.720 1.00 0.00 H new ATOM 0 HH11 ARG A 20 16.396 5.206 -3.515 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.686 6.563 -4.608 1.00 0.00 H new ATOM 0 HH21 ARG A 20 18.169 8.593 -2.135 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.685 8.472 -3.830 1.00 0.00 H new ATOM 368 N PRO A 21 14.919 7.858 3.286 1.00 0.00 N ATOM 369 CA PRO A 21 14.037 8.942 3.683 1.00 0.00 C ATOM 370 C PRO A 21 13.528 9.722 2.476 1.00 0.00 C ATOM 371 O PRO A 21 14.322 10.241 1.685 1.00 0.00 O ATOM 372 CB PRO A 21 14.925 9.812 4.571 1.00 0.00 C ATOM 373 CG PRO A 21 16.330 9.552 4.123 1.00 0.00 C ATOM 374 CD PRO A 21 16.336 8.241 3.369 1.00 0.00 C ATOM 0 HA PRO A 21 13.139 8.590 4.191 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.670 10.866 4.466 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.796 9.556 5.623 1.00 0.00 H new ATOM 0 HG2 PRO A 21 16.684 10.362 3.485 1.00 0.00 H new ATOM 0 HG3 PRO A 21 17.002 9.504 4.980 1.00 0.00 H new ATOM 0 HD2 PRO A 21 16.775 8.355 2.378 1.00 0.00 H new ATOM 0 HD3 PRO A 21 16.922 7.485 3.892 1.00 0.00 H new ATOM 382 N SER A 22 12.206 9.775 2.333 1.00 0.00 N ATOM 383 CA SER A 22 11.562 10.473 1.225 1.00 0.00 C ATOM 384 C SER A 22 11.926 9.811 -0.108 1.00 0.00 C ATOM 385 O SER A 22 11.277 8.802 -0.466 1.00 0.00 O ATOM 386 CB SER A 22 11.954 11.959 1.235 1.00 0.00 C ATOM 387 OG SER A 22 11.186 12.714 0.309 1.00 0.00 O ATOM 388 OXT SER A 22 12.857 10.288 -0.793 1.00 0.00 O ATOM 0 H SER A 22 11.552 9.336 2.981 1.00 0.00 H new ATOM 0 HA SER A 22 10.481 10.408 1.346 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.816 12.364 2.237 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.013 12.057 0.994 1.00 0.00 H new ATOM 0 HG SER A 22 11.462 13.654 0.345 1.00 0.00 H new TER 394 SER A 22