USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 286 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 1 GLY N :NH3+ -104:sc= 0.0461 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0313 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -145:sc= 0.285 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.84 X(o=-0.84,f=-0.55) USER MOD Single : A 16 LYS NZ :NH3+ 153:sc= -0.195 (180deg=-0.684) USER MOD Single : A 17 THR OG1 : rot -169:sc= -0.547 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 30:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -5.82! C(o=-5.8!,f=-9.7!) USER MOD Single : A 29 THR OG1 : rot -170:sc= -0.19 USER MOD Single : A 32 SER OG : rot 33:sc= 0.0896 USER MOD Single : A 35 THR OG1 : rot 180:sc=-0.00583 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.572 -11.843 4.534 1.00 0.00 N ATOM 2 CA GLY A 1 7.018 -11.957 4.483 1.00 0.00 C ATOM 3 C GLY A 1 7.690 -11.363 5.705 1.00 0.00 C ATOM 4 O GLY A 1 7.130 -10.489 6.367 1.00 0.00 O ATOM 0 H1 GLY A 1 5.159 -12.767 4.774 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.304 -11.146 5.258 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.215 -11.534 3.607 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.294 -13.008 4.395 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.388 -11.455 3.589 1.00 0.00 H new ATOM 8 N SER A 2 8.893 -11.840 6.006 1.00 0.00 N ATOM 9 CA SER A 2 9.640 -11.355 7.161 1.00 0.00 C ATOM 10 C SER A 2 9.558 -9.835 7.261 1.00 0.00 C ATOM 11 O SER A 2 9.062 -9.293 8.249 1.00 0.00 O ATOM 12 CB SER A 2 11.103 -11.794 7.071 1.00 0.00 C ATOM 13 OG SER A 2 11.669 -11.425 5.824 1.00 0.00 O ATOM 0 H SER A 2 9.371 -12.562 5.467 1.00 0.00 H new ATOM 0 HA SER A 2 9.194 -11.786 8.058 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.673 -11.340 7.882 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.171 -12.874 7.200 1.00 0.00 H new ATOM 0 HG SER A 2 12.605 -11.715 5.791 1.00 0.00 H new ATOM 19 N SER A 3 10.049 -9.153 6.231 1.00 0.00 N ATOM 20 CA SER A 3 10.036 -7.695 6.202 1.00 0.00 C ATOM 21 C SER A 3 8.881 -7.178 5.350 1.00 0.00 C ATOM 22 O SER A 3 8.383 -7.878 4.469 1.00 0.00 O ATOM 23 CB SER A 3 11.363 -7.162 5.660 1.00 0.00 C ATOM 24 OG SER A 3 11.614 -7.653 4.355 1.00 0.00 O ATOM 0 H SER A 3 10.461 -9.587 5.405 1.00 0.00 H new ATOM 0 HA SER A 3 9.899 -7.338 7.223 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.342 -6.072 5.644 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.175 -7.455 6.325 1.00 0.00 H new ATOM 0 HG SER A 3 12.467 -7.297 4.030 1.00 0.00 H new ATOM 30 N GLY A 4 8.459 -5.947 5.620 1.00 0.00 N ATOM 31 CA GLY A 4 7.365 -5.356 4.870 1.00 0.00 C ATOM 32 C GLY A 4 6.008 -5.812 5.367 1.00 0.00 C ATOM 33 O GLY A 4 5.868 -6.924 5.879 1.00 0.00 O ATOM 0 H GLY A 4 8.855 -5.348 6.345 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.427 -4.270 4.938 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.469 -5.616 3.817 1.00 0.00 H new ATOM 37 N SER A 5 5.006 -4.952 5.221 1.00 0.00 N ATOM 38 CA SER A 5 3.654 -5.269 5.665 1.00 0.00 C ATOM 39 C SER A 5 2.927 -6.117 4.625 1.00 0.00 C ATOM 40 O SER A 5 2.471 -7.223 4.919 1.00 0.00 O ATOM 41 CB SER A 5 2.867 -3.986 5.932 1.00 0.00 C ATOM 42 OG SER A 5 3.510 -3.188 6.911 1.00 0.00 O ATOM 0 H SER A 5 5.105 -4.029 4.798 1.00 0.00 H new ATOM 0 HA SER A 5 3.727 -5.841 6.590 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.764 -3.419 5.007 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.860 -4.236 6.266 1.00 0.00 H new ATOM 0 HG SER A 5 2.988 -2.373 7.063 1.00 0.00 H new ATOM 48 N SER A 6 2.823 -5.592 3.409 1.00 0.00 N ATOM 49 CA SER A 6 2.148 -6.297 2.326 1.00 0.00 C ATOM 50 C SER A 6 3.160 -6.897 1.355 1.00 0.00 C ATOM 51 O SER A 6 4.193 -6.293 1.066 1.00 0.00 O ATOM 52 CB SER A 6 1.206 -5.350 1.580 1.00 0.00 C ATOM 53 OG SER A 6 0.196 -4.854 2.440 1.00 0.00 O ATOM 0 H SER A 6 3.198 -4.680 3.149 1.00 0.00 H new ATOM 0 HA SER A 6 1.564 -7.108 2.762 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.775 -4.518 1.165 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.748 -5.874 0.741 1.00 0.00 H new ATOM 0 HG SER A 6 -0.640 -4.753 1.939 1.00 0.00 H new ATOM 59 N GLY A 7 2.856 -8.090 0.852 1.00 0.00 N ATOM 60 CA GLY A 7 3.748 -8.751 -0.081 1.00 0.00 C ATOM 61 C GLY A 7 3.358 -8.510 -1.526 1.00 0.00 C ATOM 62 O GLY A 7 4.211 -8.229 -2.369 1.00 0.00 O ATOM 0 H GLY A 7 2.007 -8.610 1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.766 -8.397 0.081 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.748 -9.823 0.118 1.00 0.00 H new ATOM 66 N THR A 8 2.065 -8.621 -1.814 1.00 0.00 N ATOM 67 CA THR A 8 1.564 -8.416 -3.168 1.00 0.00 C ATOM 68 C THR A 8 1.301 -6.939 -3.439 1.00 0.00 C ATOM 69 O THR A 8 0.583 -6.589 -4.375 1.00 0.00 O ATOM 70 CB THR A 8 0.267 -9.209 -3.414 1.00 0.00 C ATOM 71 OG1 THR A 8 0.337 -10.479 -2.754 1.00 0.00 O ATOM 72 CG2 THR A 8 0.033 -9.419 -4.902 1.00 0.00 C ATOM 0 H THR A 8 1.346 -8.852 -1.128 1.00 0.00 H new ATOM 0 HA THR A 8 2.336 -8.776 -3.848 1.00 0.00 H new ATOM 0 HB THR A 8 -0.566 -8.634 -3.010 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.492 -10.977 -2.914 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.889 -9.981 -5.050 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.049 -8.452 -5.398 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.869 -9.975 -5.327 1.00 0.00 H new ATOM 80 N GLU A 9 1.887 -6.077 -2.614 1.00 0.00 N ATOM 81 CA GLU A 9 1.716 -4.637 -2.767 1.00 0.00 C ATOM 82 C GLU A 9 3.060 -3.917 -2.690 1.00 0.00 C ATOM 83 O GLU A 9 4.056 -4.489 -2.247 1.00 0.00 O ATOM 84 CB GLU A 9 0.773 -4.097 -1.689 1.00 0.00 C ATOM 85 CG GLU A 9 -0.685 -4.455 -1.920 1.00 0.00 C ATOM 86 CD GLU A 9 -1.579 -4.037 -0.770 1.00 0.00 C ATOM 87 OE1 GLU A 9 -2.090 -2.897 -0.800 1.00 0.00 O ATOM 88 OE2 GLU A 9 -1.768 -4.848 0.161 1.00 0.00 O ATOM 0 H GLU A 9 2.484 -6.351 -1.833 1.00 0.00 H new ATOM 0 HA GLU A 9 1.280 -4.451 -3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.084 -4.485 -0.719 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.869 -3.012 -1.644 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.031 -3.977 -2.836 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.771 -5.531 -2.069 1.00 0.00 H new ATOM 95 N GLU A 10 3.077 -2.661 -3.123 1.00 0.00 N ATOM 96 CA GLU A 10 4.298 -1.865 -3.104 1.00 0.00 C ATOM 97 C GLU A 10 4.769 -1.625 -1.673 1.00 0.00 C ATOM 98 O GLU A 10 4.125 -2.054 -0.716 1.00 0.00 O ATOM 99 CB GLU A 10 4.070 -0.525 -3.808 1.00 0.00 C ATOM 100 CG GLU A 10 3.700 -0.664 -5.276 1.00 0.00 C ATOM 101 CD GLU A 10 2.325 -1.269 -5.477 1.00 0.00 C ATOM 102 OE1 GLU A 10 1.334 -0.510 -5.444 1.00 0.00 O ATOM 103 OE2 GLU A 10 2.239 -2.500 -5.665 1.00 0.00 O ATOM 0 H GLU A 10 2.260 -2.173 -3.491 1.00 0.00 H new ATOM 0 HA GLU A 10 5.071 -2.420 -3.635 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.277 0.017 -3.292 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.974 0.078 -3.725 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.734 0.317 -5.750 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.443 -1.285 -5.777 1.00 0.00 H new ATOM 110 N ILE A 11 5.899 -0.937 -1.535 1.00 0.00 N ATOM 111 CA ILE A 11 6.456 -0.640 -0.222 1.00 0.00 C ATOM 112 C ILE A 11 5.665 0.463 0.475 1.00 0.00 C ATOM 113 O ILE A 11 6.028 0.907 1.563 1.00 0.00 O ATOM 114 CB ILE A 11 7.932 -0.214 -0.321 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.701 -1.167 -1.237 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.566 -0.174 1.062 1.00 0.00 C ATOM 117 CD1 ILE A 11 9.853 -0.509 -1.964 1.00 0.00 C ATOM 0 H ILE A 11 6.445 -0.576 -2.317 1.00 0.00 H new ATOM 0 HA ILE A 11 6.389 -1.557 0.364 1.00 0.00 H new ATOM 0 HB ILE A 11 7.977 0.787 -0.750 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.083 -1.998 -0.644 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.013 -1.588 -1.970 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.609 0.129 0.975 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.031 0.541 1.687 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.512 -1.164 1.516 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.353 -1.244 -2.595 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.475 0.304 -2.584 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.562 -0.112 -1.238 1.00 0.00 H new ATOM 129 N TRP A 12 4.583 0.898 -0.160 1.00 0.00 N ATOM 130 CA TRP A 12 3.739 1.947 0.400 1.00 0.00 C ATOM 131 C TRP A 12 2.770 1.376 1.430 1.00 0.00 C ATOM 132 O TRP A 12 2.417 0.197 1.377 1.00 0.00 O ATOM 133 CB TRP A 12 2.963 2.654 -0.712 1.00 0.00 C ATOM 134 CG TRP A 12 3.842 3.408 -1.663 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.674 2.877 -2.607 1.00 0.00 C ATOM 136 CD2 TRP A 12 3.977 4.830 -1.762 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.319 3.883 -3.286 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.908 5.091 -2.787 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.401 5.908 -1.085 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.274 6.384 -3.148 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.766 7.192 -1.444 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.694 7.421 -2.468 1.00 0.00 C ATOM 0 H TRP A 12 4.269 0.541 -1.063 1.00 0.00 H new ATOM 0 HA TRP A 12 4.385 2.670 0.899 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.387 1.915 -1.269 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.248 3.344 -0.264 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.806 1.821 -2.793 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.994 3.752 -4.039 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.683 5.741 -0.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.990 6.563 -3.936 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.328 8.033 -0.926 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.957 8.436 -2.726 1.00 0.00 H new ATOM 153 N VAL A 13 2.343 2.218 2.364 1.00 0.00 N ATOM 154 CA VAL A 13 1.413 1.796 3.406 1.00 0.00 C ATOM 155 C VAL A 13 0.031 2.401 3.186 1.00 0.00 C ATOM 156 O VAL A 13 -0.093 3.553 2.767 1.00 0.00 O ATOM 157 CB VAL A 13 1.919 2.194 4.805 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.123 1.476 5.884 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.404 1.896 4.938 1.00 0.00 C ATOM 0 H VAL A 13 2.625 3.196 2.422 1.00 0.00 H new ATOM 0 HA VAL A 13 1.345 0.710 3.349 1.00 0.00 H new ATOM 0 HB VAL A 13 1.775 3.267 4.934 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.494 1.769 6.866 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.070 1.745 5.799 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.233 0.399 5.761 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.745 2.183 5.933 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.576 0.830 4.789 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.957 2.461 4.188 1.00 0.00 H new ATOM 169 N GLU A 14 -1.005 1.618 3.472 1.00 0.00 N ATOM 170 CA GLU A 14 -2.378 2.079 3.306 1.00 0.00 C ATOM 171 C GLU A 14 -2.863 2.809 4.555 1.00 0.00 C ATOM 172 O GLU A 14 -2.774 2.287 5.665 1.00 0.00 O ATOM 173 CB GLU A 14 -3.302 0.897 3.002 1.00 0.00 C ATOM 174 CG GLU A 14 -4.627 1.305 2.378 1.00 0.00 C ATOM 175 CD GLU A 14 -5.233 0.206 1.527 1.00 0.00 C ATOM 176 OE1 GLU A 14 -5.497 -0.887 2.071 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.443 0.438 0.318 1.00 0.00 O ATOM 0 H GLU A 14 -0.919 0.663 3.819 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.401 2.776 2.468 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.789 0.210 2.329 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.497 0.352 3.926 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.328 1.577 3.167 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.477 2.194 1.765 1.00 0.00 H new ATOM 184 N ASN A 15 -3.376 4.020 4.363 1.00 0.00 N ATOM 185 CA ASN A 15 -3.874 4.823 5.474 1.00 0.00 C ATOM 186 C ASN A 15 -5.055 5.685 5.036 1.00 0.00 C ATOM 187 O ASN A 15 -5.432 5.691 3.865 1.00 0.00 O ATOM 188 CB ASN A 15 -2.758 5.711 6.030 1.00 0.00 C ATOM 189 CG ASN A 15 -1.557 4.908 6.492 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.501 4.459 7.637 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.591 4.725 5.601 1.00 0.00 N ATOM 0 H ASN A 15 -3.458 4.466 3.450 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.213 4.144 6.257 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.445 6.419 5.263 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.144 6.295 6.865 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.242 4.193 5.854 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.681 5.116 4.663 1.00 0.00 H new ATOM 198 N LYS A 16 -5.633 6.412 5.985 1.00 0.00 N ATOM 199 CA LYS A 16 -6.769 7.281 5.699 1.00 0.00 C ATOM 200 C LYS A 16 -6.689 8.567 6.514 1.00 0.00 C ATOM 201 O LYS A 16 -6.753 8.541 7.743 1.00 0.00 O ATOM 202 CB LYS A 16 -8.082 6.553 6.001 1.00 0.00 C ATOM 203 CG LYS A 16 -9.318 7.387 5.714 1.00 0.00 C ATOM 204 CD LYS A 16 -9.874 7.102 4.329 1.00 0.00 C ATOM 205 CE LYS A 16 -10.853 5.938 4.350 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.043 6.229 5.197 1.00 0.00 N ATOM 0 H LYS A 16 -5.334 6.417 6.960 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.739 7.541 4.641 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.125 5.638 5.409 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.090 6.255 7.049 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.081 7.178 6.464 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.071 8.445 5.797 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.373 7.992 3.946 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.055 6.877 3.646 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.177 5.717 3.333 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.350 5.047 4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.856 5.678 4.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.839 5.969 6.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.266 7.244 5.146 1.00 0.00 H new ATOM 220 N THR A 17 -6.553 9.694 5.822 1.00 0.00 N ATOM 221 CA THR A 17 -6.465 10.991 6.481 1.00 0.00 C ATOM 222 C THR A 17 -7.620 11.191 7.456 1.00 0.00 C ATOM 223 O THR A 17 -8.637 10.498 7.402 1.00 0.00 O ATOM 224 CB THR A 17 -6.466 12.142 5.458 1.00 0.00 C ATOM 225 OG1 THR A 17 -7.795 12.649 5.292 1.00 0.00 O ATOM 226 CG2 THR A 17 -5.924 11.674 4.117 1.00 0.00 C ATOM 0 H THR A 17 -6.501 9.734 4.804 1.00 0.00 H new ATOM 0 HA THR A 17 -5.523 11.004 7.030 1.00 0.00 H new ATOM 0 HB THR A 17 -5.820 12.935 5.835 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.820 13.255 4.522 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.934 12.504 3.411 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.902 11.317 4.242 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.547 10.865 3.735 1.00 0.00 H new ATOM 234 N PRO A 18 -7.465 12.162 8.369 1.00 0.00 N ATOM 235 CA PRO A 18 -8.486 12.476 9.371 1.00 0.00 C ATOM 236 C PRO A 18 -9.724 13.119 8.757 1.00 0.00 C ATOM 237 O PRO A 18 -10.632 13.546 9.469 1.00 0.00 O ATOM 238 CB PRO A 18 -7.777 13.463 10.302 1.00 0.00 C ATOM 239 CG PRO A 18 -6.723 14.091 9.456 1.00 0.00 C ATOM 240 CD PRO A 18 -6.279 13.026 8.490 1.00 0.00 C ATOM 0 HA PRO A 18 -8.852 11.581 9.874 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.470 14.209 10.690 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.343 12.954 11.162 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.114 14.960 8.927 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.888 14.438 10.065 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.991 13.450 7.528 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.417 12.475 8.867 1.00 0.00 H new ATOM 248 N ASP A 19 -9.754 13.183 7.430 1.00 0.00 N ATOM 249 CA ASP A 19 -10.883 13.773 6.719 1.00 0.00 C ATOM 250 C ASP A 19 -11.844 12.692 6.234 1.00 0.00 C ATOM 251 O ASP A 19 -13.050 12.770 6.464 1.00 0.00 O ATOM 252 CB ASP A 19 -10.388 14.603 5.533 1.00 0.00 C ATOM 253 CG ASP A 19 -10.128 16.049 5.907 1.00 0.00 C ATOM 254 OD1 ASP A 19 -9.041 16.335 6.450 1.00 0.00 O ATOM 255 OD2 ASP A 19 -11.012 16.895 5.657 1.00 0.00 O ATOM 0 H ASP A 19 -9.010 12.834 6.825 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.417 14.425 7.411 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.471 14.162 5.142 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.127 14.565 4.733 1.00 0.00 H new ATOM 260 N GLY A 20 -11.300 11.684 5.559 1.00 0.00 N ATOM 261 CA GLY A 20 -12.123 10.602 5.051 1.00 0.00 C ATOM 262 C GLY A 20 -11.652 10.099 3.701 1.00 0.00 C ATOM 263 O GLY A 20 -12.456 9.662 2.877 1.00 0.00 O ATOM 0 H GLY A 20 -10.304 11.597 5.355 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.116 9.778 5.765 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.155 10.943 4.968 1.00 0.00 H new ATOM 267 N LYS A 21 -10.345 10.162 3.471 1.00 0.00 N ATOM 268 CA LYS A 21 -9.765 9.710 2.212 1.00 0.00 C ATOM 269 C LYS A 21 -8.562 8.805 2.461 1.00 0.00 C ATOM 270 O LYS A 21 -7.744 9.071 3.341 1.00 0.00 O ATOM 271 CB LYS A 21 -9.348 10.910 1.360 1.00 0.00 C ATOM 272 CG LYS A 21 -8.943 12.125 2.177 1.00 0.00 C ATOM 273 CD LYS A 21 -10.113 13.069 2.389 1.00 0.00 C ATOM 274 CE LYS A 21 -10.246 14.060 1.241 1.00 0.00 C ATOM 275 NZ LYS A 21 -11.219 15.142 1.553 1.00 0.00 N ATOM 0 H LYS A 21 -9.666 10.522 4.142 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.522 9.138 1.676 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.515 10.619 0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.174 11.183 0.703 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.555 11.802 3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.136 12.653 1.670 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.034 12.493 2.483 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -9.979 13.611 3.325 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.272 14.499 1.025 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.565 13.533 0.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.281 15.796 0.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.155 14.726 1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.902 15.661 2.396 1.00 0.00 H new ATOM 289 N VAL A 22 -8.460 7.736 1.678 1.00 0.00 N ATOM 290 CA VAL A 22 -7.356 6.794 1.811 1.00 0.00 C ATOM 291 C VAL A 22 -6.153 7.237 0.986 1.00 0.00 C ATOM 292 O VAL A 22 -6.293 7.628 -0.174 1.00 0.00 O ATOM 293 CB VAL A 22 -7.771 5.377 1.372 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.547 4.544 1.026 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.594 4.703 2.460 1.00 0.00 C ATOM 0 H VAL A 22 -9.129 7.501 0.945 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.083 6.774 2.866 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.389 5.459 0.478 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.861 3.547 0.718 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.001 5.020 0.211 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.900 4.467 1.900 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.879 3.703 2.134 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.002 4.632 3.373 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.491 5.291 2.654 1.00 0.00 H new ATOM 305 N TYR A 23 -4.972 7.172 1.590 1.00 0.00 N ATOM 306 CA TYR A 23 -3.744 7.569 0.912 1.00 0.00 C ATOM 307 C TYR A 23 -2.660 6.508 1.083 1.00 0.00 C ATOM 308 O TYR A 23 -2.864 5.501 1.760 1.00 0.00 O ATOM 309 CB TYR A 23 -3.248 8.912 1.453 1.00 0.00 C ATOM 310 CG TYR A 23 -2.904 8.882 2.924 1.00 0.00 C ATOM 311 CD1 TYR A 23 -3.897 8.768 3.889 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.584 8.965 3.351 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.587 8.741 5.235 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.264 8.938 4.695 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.269 8.825 5.633 1.00 0.00 C ATOM 316 OH TYR A 23 -1.956 8.798 6.972 1.00 0.00 O ATOM 0 H TYR A 23 -4.839 6.848 2.548 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.963 7.672 -0.151 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.367 9.219 0.889 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.015 9.668 1.283 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.930 8.699 3.581 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.794 9.052 2.619 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.372 8.655 5.971 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.233 9.005 5.009 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.985 8.866 7.082 1.00 0.00 H new ATOM 326 N TYR A 24 -1.509 6.744 0.464 1.00 0.00 N ATOM 327 CA TYR A 24 -0.393 5.809 0.545 1.00 0.00 C ATOM 328 C TYR A 24 0.880 6.518 0.996 1.00 0.00 C ATOM 329 O TYR A 24 1.309 7.498 0.386 1.00 0.00 O ATOM 330 CB TYR A 24 -0.163 5.138 -0.810 1.00 0.00 C ATOM 331 CG TYR A 24 -1.334 4.305 -1.280 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.868 3.305 -0.476 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.908 4.518 -2.528 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.937 2.542 -0.901 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.978 3.760 -2.960 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.489 2.772 -2.144 1.00 0.00 C ATOM 337 OH TYR A 24 -4.555 2.014 -2.570 1.00 0.00 O ATOM 0 H TYR A 24 -1.324 7.574 -0.099 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.644 5.047 1.283 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.048 5.905 -1.555 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.721 4.504 -0.746 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.439 3.122 0.498 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.510 5.290 -3.171 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.339 1.769 -0.263 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.413 3.940 -3.932 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.825 2.304 -3.466 1.00 0.00 H new ATOM 347 N TYR A 25 1.481 6.016 2.069 1.00 0.00 N ATOM 348 CA TYR A 25 2.704 6.602 2.604 1.00 0.00 C ATOM 349 C TYR A 25 3.909 5.717 2.303 1.00 0.00 C ATOM 350 O TYR A 25 3.909 4.524 2.606 1.00 0.00 O ATOM 351 CB TYR A 25 2.576 6.809 4.115 1.00 0.00 C ATOM 352 CG TYR A 25 3.872 7.213 4.782 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.771 6.257 5.234 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.196 8.553 4.959 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.956 6.621 5.845 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.378 8.927 5.568 1.00 0.00 C ATOM 357 CZ TYR A 25 6.255 7.958 6.010 1.00 0.00 C ATOM 358 OH TYR A 25 7.434 8.325 6.616 1.00 0.00 O ATOM 0 H TYR A 25 1.141 5.205 2.585 1.00 0.00 H new ATOM 0 HA TYR A 25 2.855 7.568 2.122 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.824 7.575 4.306 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.215 5.887 4.570 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.540 5.210 5.106 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.512 9.315 4.615 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.644 5.864 6.191 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.615 9.973 5.698 1.00 0.00 H new ATOM 0 HH TYR A 25 8.117 7.644 6.441 1.00 0.00 H new ATOM 368 N ASN A 26 4.936 6.311 1.701 1.00 0.00 N ATOM 369 CA ASN A 26 6.149 5.577 1.357 1.00 0.00 C ATOM 370 C ASN A 26 7.158 5.628 2.500 1.00 0.00 C ATOM 371 O ASN A 26 7.475 6.700 3.014 1.00 0.00 O ATOM 372 CB ASN A 26 6.773 6.152 0.084 1.00 0.00 C ATOM 373 CG ASN A 26 7.518 5.103 -0.719 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.698 5.265 -1.028 1.00 0.00 O ATOM 375 ND2 ASN A 26 6.829 4.021 -1.061 1.00 0.00 N ATOM 0 H ASN A 26 4.952 7.297 1.442 1.00 0.00 H new ATOM 0 HA ASN A 26 5.878 4.536 1.182 1.00 0.00 H new ATOM 0 HB2 ASN A 26 5.990 6.591 -0.535 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.458 6.957 0.350 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.277 3.281 -1.602 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.852 3.929 -0.783 1.00 0.00 H new ATOM 382 N ALA A 27 7.660 4.462 2.892 1.00 0.00 N ATOM 383 CA ALA A 27 8.634 4.373 3.972 1.00 0.00 C ATOM 384 C ALA A 27 10.035 4.716 3.476 1.00 0.00 C ATOM 385 O ALA A 27 10.968 4.855 4.268 1.00 0.00 O ATOM 386 CB ALA A 27 8.617 2.982 4.587 1.00 0.00 C ATOM 0 H ALA A 27 7.408 3.565 2.477 1.00 0.00 H new ATOM 0 HA ALA A 27 8.358 5.099 4.737 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.350 2.931 5.392 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.624 2.773 4.986 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.864 2.244 3.824 1.00 0.00 H new ATOM 392 N ARG A 28 10.176 4.849 2.161 1.00 0.00 N ATOM 393 CA ARG A 28 11.464 5.174 1.559 1.00 0.00 C ATOM 394 C ARG A 28 11.615 6.682 1.378 1.00 0.00 C ATOM 395 O ARG A 28 12.643 7.261 1.733 1.00 0.00 O ATOM 396 CB ARG A 28 11.613 4.469 0.211 1.00 0.00 C ATOM 397 CG ARG A 28 12.980 4.655 -0.427 1.00 0.00 C ATOM 398 CD ARG A 28 13.016 5.886 -1.320 1.00 0.00 C ATOM 399 NE ARG A 28 14.278 6.001 -2.045 1.00 0.00 N ATOM 400 CZ ARG A 28 14.426 6.713 -3.156 1.00 0.00 C ATOM 401 NH1 ARG A 28 13.394 7.370 -3.668 1.00 0.00 N ATOM 402 NH2 ARG A 28 15.607 6.768 -3.759 1.00 0.00 N ATOM 0 H ARG A 28 9.414 4.737 1.492 1.00 0.00 H new ATOM 0 HA ARG A 28 12.249 4.827 2.231 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.426 3.404 0.345 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.849 4.843 -0.471 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.737 4.747 0.352 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.232 3.771 -1.013 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.192 5.841 -2.032 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.864 6.778 -0.713 1.00 0.00 H new ATOM 0 HE ARG A 28 15.091 5.507 -1.678 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.484 7.329 -3.208 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.510 7.916 -4.522 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.403 6.263 -3.369 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.719 7.315 -4.612 1.00 0.00 H new ATOM 416 N THR A 29 10.584 7.312 0.823 1.00 0.00 N ATOM 417 CA THR A 29 10.603 8.750 0.593 1.00 0.00 C ATOM 418 C THR A 29 9.943 9.501 1.745 1.00 0.00 C ATOM 419 O THR A 29 10.221 10.678 1.971 1.00 0.00 O ATOM 420 CB THR A 29 9.888 9.118 -0.721 1.00 0.00 C ATOM 421 OG1 THR A 29 8.472 9.178 -0.507 1.00 0.00 O ATOM 422 CG2 THR A 29 10.198 8.102 -1.810 1.00 0.00 C ATOM 0 H THR A 29 9.726 6.848 0.525 1.00 0.00 H new ATOM 0 HA THR A 29 11.650 9.045 0.524 1.00 0.00 H new ATOM 0 HB THR A 29 10.249 10.094 -1.044 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.014 9.255 -1.370 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.682 8.384 -2.728 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.273 8.079 -1.991 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.862 7.115 -1.493 1.00 0.00 H new ATOM 430 N ARG A 30 9.069 8.810 2.470 1.00 0.00 N ATOM 431 CA ARG A 30 8.370 9.411 3.599 1.00 0.00 C ATOM 432 C ARG A 30 7.415 10.504 3.128 1.00 0.00 C ATOM 433 O ARG A 30 7.292 11.550 3.763 1.00 0.00 O ATOM 434 CB ARG A 30 9.374 9.992 4.598 1.00 0.00 C ATOM 435 CG ARG A 30 10.461 9.013 5.008 1.00 0.00 C ATOM 436 CD ARG A 30 11.723 9.736 5.453 1.00 0.00 C ATOM 437 NE ARG A 30 11.678 10.094 6.868 1.00 0.00 N ATOM 438 CZ ARG A 30 12.441 11.035 7.413 1.00 0.00 C ATOM 439 NH1 ARG A 30 13.303 11.709 6.664 1.00 0.00 N ATOM 440 NH2 ARG A 30 12.343 11.304 8.708 1.00 0.00 N ATOM 0 H ARG A 30 8.828 7.834 2.296 1.00 0.00 H new ATOM 0 HA ARG A 30 7.788 8.631 4.090 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.839 10.876 4.161 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.839 10.321 5.489 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.097 8.382 5.819 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.694 8.354 4.171 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.589 9.101 5.267 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.854 10.638 4.855 1.00 0.00 H new ATOM 0 HE ARG A 30 11.025 9.594 7.471 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.381 11.505 5.668 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.888 12.431 7.084 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.681 10.788 9.287 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.930 12.027 9.125 1.00 0.00 H new ATOM 454 N GLU A 31 6.743 10.253 2.009 1.00 0.00 N ATOM 455 CA GLU A 31 5.801 11.215 1.452 1.00 0.00 C ATOM 456 C GLU A 31 4.373 10.680 1.518 1.00 0.00 C ATOM 457 O GLU A 31 4.147 9.529 1.890 1.00 0.00 O ATOM 458 CB GLU A 31 6.168 11.543 0.003 1.00 0.00 C ATOM 459 CG GLU A 31 7.207 12.644 -0.128 1.00 0.00 C ATOM 460 CD GLU A 31 6.756 13.949 0.498 1.00 0.00 C ATOM 461 OE1 GLU A 31 5.976 14.679 -0.147 1.00 0.00 O ATOM 462 OE2 GLU A 31 7.183 14.240 1.635 1.00 0.00 O ATOM 0 H GLU A 31 6.834 9.391 1.471 1.00 0.00 H new ATOM 0 HA GLU A 31 5.857 12.126 2.048 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.544 10.641 -0.481 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.267 11.840 -0.533 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.135 12.321 0.344 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.426 12.808 -1.183 1.00 0.00 H new ATOM 469 N SER A 32 3.413 11.524 1.153 1.00 0.00 N ATOM 470 CA SER A 32 2.007 11.139 1.175 1.00 0.00 C ATOM 471 C SER A 32 1.362 11.362 -0.190 1.00 0.00 C ATOM 472 O SER A 32 1.444 12.450 -0.757 1.00 0.00 O ATOM 473 CB SER A 32 1.254 11.935 2.243 1.00 0.00 C ATOM 474 OG SER A 32 1.472 13.326 2.090 1.00 0.00 O ATOM 0 H SER A 32 3.584 12.479 0.838 1.00 0.00 H new ATOM 0 HA SER A 32 1.950 10.078 1.416 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.187 11.721 2.176 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.580 11.619 3.234 1.00 0.00 H new ATOM 0 HG SER A 32 1.574 13.538 1.139 1.00 0.00 H new ATOM 480 N ALA A 33 0.720 10.321 -0.710 1.00 0.00 N ATOM 481 CA ALA A 33 0.058 10.402 -2.007 1.00 0.00 C ATOM 482 C ALA A 33 -1.107 9.423 -2.091 1.00 0.00 C ATOM 483 O ALA A 33 -0.975 8.254 -1.729 1.00 0.00 O ATOM 484 CB ALA A 33 1.055 10.136 -3.125 1.00 0.00 C ATOM 0 H ALA A 33 0.644 9.412 -0.254 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.340 11.410 -2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.548 10.200 -4.088 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.853 10.878 -3.085 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.480 9.140 -3.004 1.00 0.00 H new ATOM 490 N TRP A 34 -2.248 9.908 -2.568 1.00 0.00 N ATOM 491 CA TRP A 34 -3.438 9.074 -2.698 1.00 0.00 C ATOM 492 C TRP A 34 -3.104 7.751 -3.378 1.00 0.00 C ATOM 493 O TRP A 34 -3.346 6.678 -2.825 1.00 0.00 O ATOM 494 CB TRP A 34 -4.518 9.811 -3.492 1.00 0.00 C ATOM 495 CG TRP A 34 -4.887 11.139 -2.902 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.970 12.334 -3.558 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.222 11.405 -1.535 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.336 13.327 -2.682 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.498 12.783 -1.435 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.318 10.614 -0.388 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -5.861 13.384 -0.233 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -5.678 11.212 0.806 1.00 0.00 C ATOM 503 CH2 TRP A 34 -5.947 12.585 0.875 1.00 0.00 C ATOM 0 H TRP A 34 -2.374 10.874 -2.871 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.814 8.862 -1.697 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -4.170 9.960 -4.514 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.409 9.186 -3.547 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.776 12.477 -4.611 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.466 14.310 -2.921 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.115 9.554 -0.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.067 14.443 -0.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -5.753 10.611 1.700 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.228 13.022 1.822 1.00 0.00 H new ATOM 514 N THR A 35 -2.546 7.833 -4.583 1.00 0.00 N ATOM 515 CA THR A 35 -2.179 6.642 -5.338 1.00 0.00 C ATOM 516 C THR A 35 -0.668 6.449 -5.361 1.00 0.00 C ATOM 517 O THR A 35 0.093 7.415 -5.283 1.00 0.00 O ATOM 518 CB THR A 35 -2.700 6.713 -6.785 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.295 5.546 -7.510 1.00 0.00 O ATOM 520 CG2 THR A 35 -2.178 7.958 -7.488 1.00 0.00 C ATOM 0 H THR A 35 -2.339 8.713 -5.056 1.00 0.00 H new ATOM 0 HA THR A 35 -2.642 5.793 -4.835 1.00 0.00 H new ATOM 0 HB THR A 35 -3.788 6.761 -6.753 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.632 5.598 -8.429 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.559 7.986 -8.509 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.512 8.846 -6.951 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.088 7.935 -7.508 1.00 0.00 H new ATOM 528 N LYS A 36 -0.238 5.197 -5.472 1.00 0.00 N ATOM 529 CA LYS A 36 1.185 4.877 -5.509 1.00 0.00 C ATOM 530 C LYS A 36 1.757 5.102 -6.905 1.00 0.00 C ATOM 531 O LYS A 36 1.117 4.817 -7.917 1.00 0.00 O ATOM 532 CB LYS A 36 1.413 3.426 -5.079 1.00 0.00 C ATOM 533 CG LYS A 36 0.704 3.055 -3.789 1.00 0.00 C ATOM 534 CD LYS A 36 0.657 1.549 -3.592 1.00 0.00 C ATOM 535 CE LYS A 36 -0.096 1.175 -2.324 1.00 0.00 C ATOM 536 NZ LYS A 36 -0.006 -0.282 -2.034 1.00 0.00 N ATOM 0 H LYS A 36 -0.854 4.387 -5.538 1.00 0.00 H new ATOM 0 HA LYS A 36 1.700 5.540 -4.814 1.00 0.00 H new ATOM 0 HB2 LYS A 36 1.073 2.763 -5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 36 2.483 3.256 -4.958 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.216 3.517 -2.945 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.311 3.453 -3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.176 1.083 -4.452 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.672 1.156 -3.543 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.308 1.738 -1.483 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.143 1.461 -2.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.532 -0.496 -1.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.414 -0.819 -2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.991 -0.551 -1.911 1.00 0.00 H new ATOM 550 N PRO A 37 2.992 5.623 -6.961 1.00 0.00 N ATOM 551 CA PRO A 37 3.678 5.895 -8.228 1.00 0.00 C ATOM 552 C PRO A 37 4.078 4.617 -8.958 1.00 0.00 C ATOM 553 O PRO A 37 4.157 3.546 -8.354 1.00 0.00 O ATOM 554 CB PRO A 37 4.922 6.676 -7.797 1.00 0.00 C ATOM 555 CG PRO A 37 5.168 6.250 -6.391 1.00 0.00 C ATOM 556 CD PRO A 37 3.813 5.986 -5.795 1.00 0.00 C ATOM 0 HA PRO A 37 3.040 6.434 -8.929 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.775 6.446 -8.435 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.756 7.751 -7.862 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.790 5.356 -6.357 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.695 7.025 -5.835 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.847 5.181 -5.061 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.420 6.866 -5.285 1.00 0.00 H new ATOM 564 N ASP A 38 4.329 4.736 -10.256 1.00 0.00 N ATOM 565 CA ASP A 38 4.722 3.589 -11.067 1.00 0.00 C ATOM 566 C ASP A 38 6.241 3.462 -11.127 1.00 0.00 C ATOM 567 O ASP A 38 6.963 4.449 -10.988 1.00 0.00 O ATOM 568 CB ASP A 38 4.151 3.718 -12.480 1.00 0.00 C ATOM 569 CG ASP A 38 4.928 2.900 -13.495 1.00 0.00 C ATOM 570 OD1 ASP A 38 6.035 3.329 -13.880 1.00 0.00 O ATOM 571 OD2 ASP A 38 4.427 1.831 -13.903 1.00 0.00 O ATOM 0 H ASP A 38 4.268 5.615 -10.770 1.00 0.00 H new ATOM 0 HA ASP A 38 4.319 2.689 -10.602 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.110 3.396 -12.479 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.160 4.766 -12.778 1.00 0.00 H new ATOM 576 N GLY A 39 6.720 2.239 -11.336 1.00 0.00 N ATOM 577 CA GLY A 39 8.150 2.005 -11.410 1.00 0.00 C ATOM 578 C GLY A 39 8.876 2.453 -10.157 1.00 0.00 C ATOM 579 O GLY A 39 9.846 3.208 -10.229 1.00 0.00 O ATOM 0 H GLY A 39 6.143 1.406 -11.455 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.333 0.943 -11.572 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.558 2.534 -12.271 1.00 0.00 H new ATOM 583 N VAL A 40 8.407 1.988 -9.005 1.00 0.00 N ATOM 584 CA VAL A 40 9.017 2.346 -7.729 1.00 0.00 C ATOM 585 C VAL A 40 10.273 1.521 -7.472 1.00 0.00 C ATOM 586 O VAL A 40 10.204 0.310 -7.269 1.00 0.00 O ATOM 587 CB VAL A 40 8.035 2.142 -6.560 1.00 0.00 C ATOM 588 CG1 VAL A 40 8.699 2.497 -5.238 1.00 0.00 C ATOM 589 CG2 VAL A 40 6.776 2.968 -6.773 1.00 0.00 C ATOM 0 H VAL A 40 7.606 1.362 -8.928 1.00 0.00 H new ATOM 0 HA VAL A 40 9.283 3.401 -7.790 1.00 0.00 H new ATOM 0 HB VAL A 40 7.750 1.090 -6.525 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.991 2.347 -4.423 1.00 0.00 H new ATOM 0 HG12 VAL A 40 9.569 1.858 -5.085 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.014 3.540 -5.258 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.093 2.812 -5.938 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.040 4.024 -6.834 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.292 2.661 -7.700 1.00 0.00 H new TER 599 VAL A 40