USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 327 hydrogens (2 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 3 LYS NZ :NH3+ -153:sc= -0.111 (180deg=-0.539) USER MOD Single : A 8 ASN : amide:sc= -0.279 X(o=-0.28,f=-0.059) USER MOD Single : A 10 SER OG : rot 66:sc= -2.03! USER MOD Single : A 16 ASN : amide:sc= -1.22 X(o=-1.2,f=-0.75) USER MOD Single : A 17 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00473) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.112 K(o=-0.11,f=-1.4!) USER MOD Single : A 28 ASN : amide:sc= 0.074 X(o=0.074,f=-0.0024) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -14.632 -7.257 -3.872 1.00 0.00 N ATOM 2 CA PRO A 1 -14.891 -7.881 -2.555 1.00 0.00 C ATOM 3 C PRO A 1 -15.572 -9.241 -2.700 1.00 0.00 C ATOM 4 O PRO A 1 -16.773 -9.319 -2.958 1.00 0.00 O ATOM 5 CB PRO A 1 -15.777 -6.918 -1.773 1.00 0.00 C ATOM 6 CG PRO A 1 -15.715 -5.640 -2.549 1.00 0.00 C ATOM 7 CD PRO A 1 -15.414 -6.014 -3.984 1.00 0.00 C ATOM 0 H2 PRO A 1 -14.886 -7.900 -4.621 1.00 0.00 H new ATOM 0 H3 PRO A 1 -13.637 -7.056 -3.976 1.00 0.00 H new ATOM 0 HA PRO A 1 -13.951 -8.061 -2.034 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -16.799 -7.289 -1.700 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -15.414 -6.782 -0.754 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -16.659 -5.100 -2.480 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -14.942 -4.983 -2.150 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -16.329 -6.168 -4.557 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -14.849 -5.231 -4.490 1.00 0.00 H new ATOM 15 N ASP A 2 -14.797 -10.308 -2.534 1.00 0.00 N ATOM 16 CA ASP A 2 -15.325 -11.663 -2.646 1.00 0.00 C ATOM 17 C ASP A 2 -14.756 -12.563 -1.552 1.00 0.00 C ATOM 18 O ASP A 2 -13.676 -13.133 -1.703 1.00 0.00 O ATOM 19 CB ASP A 2 -15.000 -12.246 -4.023 1.00 0.00 C ATOM 20 CG ASP A 2 -16.225 -12.815 -4.715 1.00 0.00 C ATOM 21 OD1 ASP A 2 -17.329 -12.269 -4.508 1.00 0.00 O ATOM 22 OD2 ASP A 2 -16.080 -13.805 -5.462 1.00 0.00 O ATOM 0 H ASP A 2 -13.801 -10.260 -2.321 1.00 0.00 H new ATOM 0 HA ASP A 2 -16.407 -11.616 -2.524 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.561 -11.469 -4.649 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -14.250 -13.030 -3.915 1.00 0.00 H new ATOM 27 N LYS A 3 -15.494 -12.689 -0.453 1.00 0.00 N ATOM 28 CA LYS A 3 -15.063 -13.521 0.666 1.00 0.00 C ATOM 29 C LYS A 3 -13.744 -13.019 1.243 1.00 0.00 C ATOM 30 O LYS A 3 -12.878 -13.809 1.617 1.00 0.00 O ATOM 31 CB LYS A 3 -14.916 -14.977 0.219 1.00 0.00 C ATOM 32 CG LYS A 3 -15.152 -15.983 1.333 1.00 0.00 C ATOM 33 CD LYS A 3 -16.521 -15.800 1.969 1.00 0.00 C ATOM 34 CE LYS A 3 -17.110 -17.129 2.415 1.00 0.00 C ATOM 35 NZ LYS A 3 -17.395 -18.027 1.262 1.00 0.00 N ATOM 0 H LYS A 3 -16.392 -12.226 -0.313 1.00 0.00 H new ATOM 0 HA LYS A 3 -15.824 -13.461 1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -15.619 -15.172 -0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.915 -15.124 -0.186 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -15.067 -16.994 0.935 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.379 -15.873 2.093 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -16.439 -15.131 2.826 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -17.194 -15.323 1.256 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -16.417 -17.622 3.096 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -18.030 -16.950 2.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -18.169 -18.676 1.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -17.673 -17.456 0.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -16.543 -18.577 1.031 1.00 0.00 H new ATOM 49 N ASP A 4 -13.600 -11.700 1.318 1.00 0.00 N ATOM 50 CA ASP A 4 -12.388 -11.092 1.852 1.00 0.00 C ATOM 51 C ASP A 4 -12.723 -10.107 2.970 1.00 0.00 C ATOM 52 O ASP A 4 -11.967 -9.172 3.232 1.00 0.00 O ATOM 53 CB ASP A 4 -11.616 -10.383 0.737 1.00 0.00 C ATOM 54 CG ASP A 4 -10.230 -10.965 0.535 1.00 0.00 C ATOM 55 OD1 ASP A 4 -9.388 -10.826 1.448 1.00 0.00 O ATOM 56 OD2 ASP A 4 -9.986 -11.562 -0.536 1.00 0.00 O ATOM 0 H ASP A 4 -14.309 -11.032 1.015 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.763 -11.882 2.267 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -12.178 -10.457 -0.194 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.531 -9.323 0.975 1.00 0.00 H new ATOM 61 N PHE A 5 -13.860 -10.324 3.626 1.00 0.00 N ATOM 62 CA PHE A 5 -14.294 -9.458 4.716 1.00 0.00 C ATOM 63 C PHE A 5 -15.301 -10.175 5.610 1.00 0.00 C ATOM 64 O PHE A 5 -16.510 -10.080 5.400 1.00 0.00 O ATOM 65 CB PHE A 5 -14.919 -8.175 4.164 1.00 0.00 C ATOM 66 CG PHE A 5 -13.959 -7.327 3.380 1.00 0.00 C ATOM 67 CD1 PHE A 5 -12.916 -6.669 4.013 1.00 0.00 C ATOM 68 CD2 PHE A 5 -14.101 -7.185 2.009 1.00 0.00 C ATOM 69 CE1 PHE A 5 -12.032 -5.888 3.294 1.00 0.00 C ATOM 70 CE2 PHE A 5 -13.220 -6.405 1.284 1.00 0.00 C ATOM 71 CZ PHE A 5 -12.184 -5.756 1.929 1.00 0.00 C ATOM 0 H PHE A 5 -14.497 -11.093 3.421 1.00 0.00 H new ATOM 0 HA PHE A 5 -13.417 -9.202 5.310 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -15.763 -8.437 3.526 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -15.316 -7.588 4.993 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -12.793 -6.768 5.081 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -14.909 -7.690 1.501 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -11.223 -5.382 3.800 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -13.341 -6.303 0.216 1.00 0.00 H new ATOM 0 HZ PHE A 5 -11.494 -5.146 1.365 1.00 0.00 H new ATOM 81 N ILE A 6 -14.795 -10.890 6.608 1.00 0.00 N ATOM 82 CA ILE A 6 -15.649 -11.619 7.535 1.00 0.00 C ATOM 83 C ILE A 6 -16.023 -10.750 8.734 1.00 0.00 C ATOM 84 O ILE A 6 -15.912 -11.177 9.884 1.00 0.00 O ATOM 85 CB ILE A 6 -14.965 -12.905 8.041 1.00 0.00 C ATOM 86 CG1 ILE A 6 -14.388 -13.699 6.867 1.00 0.00 C ATOM 87 CG2 ILE A 6 -15.950 -13.755 8.829 1.00 0.00 C ATOM 88 CD1 ILE A 6 -12.908 -13.472 6.652 1.00 0.00 C ATOM 0 H ILE A 6 -13.796 -10.980 6.795 1.00 0.00 H new ATOM 0 HA ILE A 6 -16.552 -11.890 6.987 1.00 0.00 H new ATOM 0 HB ILE A 6 -14.146 -12.625 8.703 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.563 -14.761 7.037 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.925 -13.429 5.958 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.452 -14.659 9.179 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -16.317 -13.188 9.685 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -16.789 -14.028 8.189 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.568 -14.066 5.804 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.727 -12.416 6.451 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.361 -13.770 7.546 1.00 0.00 H new ATOM 100 N VAL A 7 -16.466 -9.527 8.458 1.00 0.00 N ATOM 101 CA VAL A 7 -16.853 -8.604 9.511 1.00 0.00 C ATOM 102 C VAL A 7 -17.748 -7.488 8.975 1.00 0.00 C ATOM 103 O VAL A 7 -17.271 -6.420 8.593 1.00 0.00 O ATOM 104 CB VAL A 7 -15.614 -7.990 10.192 1.00 0.00 C ATOM 105 CG1 VAL A 7 -14.795 -7.177 9.200 1.00 0.00 C ATOM 106 CG2 VAL A 7 -16.023 -7.138 11.384 1.00 0.00 C ATOM 0 H VAL A 7 -16.565 -9.156 7.513 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.416 -9.177 10.248 1.00 0.00 H new ATOM 0 HB VAL A 7 -14.988 -8.805 10.555 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -13.926 -6.754 9.705 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -14.463 -7.822 8.387 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -15.408 -6.371 8.797 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -15.134 -6.714 11.850 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.676 -6.332 11.048 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -16.553 -7.756 12.109 1.00 0.00 H new ATOM 116 N ASN A 8 -19.052 -7.746 8.951 1.00 0.00 N ATOM 117 CA ASN A 8 -20.017 -6.764 8.466 1.00 0.00 C ATOM 118 C ASN A 8 -19.787 -6.458 6.985 1.00 0.00 C ATOM 119 O ASN A 8 -19.530 -5.313 6.612 1.00 0.00 O ATOM 120 CB ASN A 8 -19.923 -5.476 9.288 1.00 0.00 C ATOM 121 CG ASN A 8 -20.911 -5.448 10.438 1.00 0.00 C ATOM 122 OD1 ASN A 8 -20.539 -5.196 11.584 1.00 0.00 O ATOM 123 ND2 ASN A 8 -22.178 -5.707 10.138 1.00 0.00 N ATOM 0 H ASN A 8 -19.465 -8.626 9.261 1.00 0.00 H new ATOM 0 HA ASN A 8 -21.016 -7.186 8.579 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.911 -5.372 9.680 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -20.103 -4.620 8.638 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -22.887 -5.702 10.871 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -22.442 -5.911 9.174 1.00 0.00 H new ATOM 130 N PRO A 9 -19.878 -7.481 6.119 1.00 0.00 N ATOM 131 CA PRO A 9 -19.681 -7.309 4.677 1.00 0.00 C ATOM 132 C PRO A 9 -20.857 -6.604 4.013 1.00 0.00 C ATOM 133 O PRO A 9 -21.499 -7.155 3.115 1.00 0.00 O ATOM 134 CB PRO A 9 -19.559 -8.745 4.165 1.00 0.00 C ATOM 135 CG PRO A 9 -20.339 -9.559 5.139 1.00 0.00 C ATOM 136 CD PRO A 9 -20.182 -8.881 6.474 1.00 0.00 C ATOM 0 HA PRO A 9 -18.814 -6.687 4.453 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -19.961 -8.842 3.156 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -18.518 -9.065 4.125 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -21.389 -9.611 4.850 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -19.967 -10.583 5.176 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -21.091 -8.955 7.071 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -19.379 -9.329 7.059 1.00 0.00 H new ATOM 144 N SER A 10 -21.136 -5.384 4.455 1.00 0.00 N ATOM 145 CA SER A 10 -22.229 -4.605 3.905 1.00 0.00 C ATOM 146 C SER A 10 -21.778 -3.184 3.597 1.00 0.00 C ATOM 147 O SER A 10 -22.544 -2.232 3.730 1.00 0.00 O ATOM 148 CB SER A 10 -23.415 -4.590 4.872 1.00 0.00 C ATOM 149 OG SER A 10 -23.245 -3.601 5.873 1.00 0.00 O ATOM 0 H SER A 10 -20.616 -4.914 5.196 1.00 0.00 H new ATOM 0 HA SER A 10 -22.546 -5.073 2.973 1.00 0.00 H new ATOM 0 HB2 SER A 10 -24.336 -4.399 4.320 1.00 0.00 H new ATOM 0 HB3 SER A 10 -23.520 -5.570 5.338 1.00 0.00 H new ATOM 0 HG SER A 10 -23.266 -2.712 5.461 1.00 0.00 H new ATOM 155 N ASP A 11 -20.525 -3.057 3.179 1.00 0.00 N ATOM 156 CA ASP A 11 -19.952 -1.758 2.842 1.00 0.00 C ATOM 157 C ASP A 11 -19.863 -0.865 4.074 1.00 0.00 C ATOM 158 O ASP A 11 -20.702 0.011 4.282 1.00 0.00 O ATOM 159 CB ASP A 11 -20.788 -1.073 1.758 1.00 0.00 C ATOM 160 CG ASP A 11 -19.940 -0.251 0.809 1.00 0.00 C ATOM 161 OD1 ASP A 11 -19.139 -0.847 0.059 1.00 0.00 O ATOM 162 OD2 ASP A 11 -20.075 0.991 0.817 1.00 0.00 O ATOM 0 H ASP A 11 -19.883 -3.841 3.065 1.00 0.00 H new ATOM 0 HA ASP A 11 -18.943 -1.922 2.463 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -21.334 -1.828 1.192 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -21.531 -0.429 2.228 1.00 0.00 H new ATOM 167 N LEU A 12 -18.837 -1.093 4.887 1.00 0.00 N ATOM 168 CA LEU A 12 -18.633 -0.311 6.100 1.00 0.00 C ATOM 169 C LEU A 12 -17.270 -0.611 6.711 1.00 0.00 C ATOM 170 O LEU A 12 -17.112 -0.632 7.931 1.00 0.00 O ATOM 171 CB LEU A 12 -19.738 -0.608 7.113 1.00 0.00 C ATOM 172 CG LEU A 12 -19.796 -2.063 7.591 1.00 0.00 C ATOM 173 CD1 LEU A 12 -19.339 -2.171 9.039 1.00 0.00 C ATOM 174 CD2 LEU A 12 -21.202 -2.625 7.427 1.00 0.00 C ATOM 0 H LEU A 12 -18.133 -1.814 4.727 1.00 0.00 H new ATOM 0 HA LEU A 12 -18.669 0.746 5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -19.601 0.039 7.979 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -20.699 -0.347 6.669 1.00 0.00 H new ATOM 0 HG LEU A 12 -19.118 -2.653 6.975 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -19.388 -3.212 9.359 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -18.313 -1.813 9.124 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -19.989 -1.566 9.672 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -21.223 -3.659 7.772 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -21.902 -2.032 8.016 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -21.489 -2.587 6.376 1.00 0.00 H new ATOM 186 N VAL A 13 -16.292 -0.847 5.847 1.00 0.00 N ATOM 187 CA VAL A 13 -14.940 -1.153 6.282 1.00 0.00 C ATOM 188 C VAL A 13 -13.990 -1.265 5.090 1.00 0.00 C ATOM 189 O VAL A 13 -13.714 -2.358 4.598 1.00 0.00 O ATOM 190 CB VAL A 13 -14.915 -2.462 7.091 1.00 0.00 C ATOM 191 CG1 VAL A 13 -15.337 -3.644 6.230 1.00 0.00 C ATOM 192 CG2 VAL A 13 -13.538 -2.693 7.697 1.00 0.00 C ATOM 0 H VAL A 13 -16.413 -0.832 4.834 1.00 0.00 H new ATOM 0 HA VAL A 13 -14.604 -0.334 6.918 1.00 0.00 H new ATOM 0 HB VAL A 13 -15.633 -2.371 7.906 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -15.311 -4.556 6.826 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -16.349 -3.482 5.860 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -14.654 -3.742 5.386 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -13.542 -3.623 8.265 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.796 -2.757 6.901 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -13.289 -1.864 8.360 1.00 0.00 H new ATOM 202 N LEU A 14 -13.499 -0.120 4.624 1.00 0.00 N ATOM 203 CA LEU A 14 -12.588 -0.087 3.486 1.00 0.00 C ATOM 204 C LEU A 14 -13.295 -0.559 2.219 1.00 0.00 C ATOM 205 O LEU A 14 -13.392 -1.759 1.960 1.00 0.00 O ATOM 206 CB LEU A 14 -11.357 -0.956 3.758 1.00 0.00 C ATOM 207 CG LEU A 14 -10.232 -0.829 2.731 1.00 0.00 C ATOM 208 CD1 LEU A 14 -9.671 0.584 2.725 1.00 0.00 C ATOM 209 CD2 LEU A 14 -9.132 -1.837 3.022 1.00 0.00 C ATOM 0 H LEU A 14 -13.717 0.796 5.017 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.263 0.943 3.340 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.961 -0.700 4.741 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.671 -1.999 3.803 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.642 -1.040 1.743 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.871 0.655 1.988 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.463 1.289 2.471 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.276 0.823 3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.339 -1.734 2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.726 -1.655 4.017 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.542 -2.846 2.976 1.00 0.00 H new ATOM 221 N ASP A 15 -13.794 0.395 1.436 1.00 0.00 N ATOM 222 CA ASP A 15 -14.501 0.083 0.196 1.00 0.00 C ATOM 223 C ASP A 15 -13.696 -0.882 -0.673 1.00 0.00 C ATOM 224 O ASP A 15 -14.052 -2.052 -0.812 1.00 0.00 O ATOM 225 CB ASP A 15 -14.798 1.367 -0.584 1.00 0.00 C ATOM 226 CG ASP A 15 -16.228 1.423 -1.084 1.00 0.00 C ATOM 227 OD1 ASP A 15 -16.547 0.702 -2.054 1.00 0.00 O ATOM 228 OD2 ASP A 15 -17.030 2.186 -0.506 1.00 0.00 O ATOM 0 H ASP A 15 -13.722 1.392 1.639 1.00 0.00 H new ATOM 0 HA ASP A 15 -15.441 -0.401 0.460 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -14.605 2.229 0.054 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -14.117 1.440 -1.432 1.00 0.00 H new ATOM 233 N ASN A 16 -12.611 -0.380 -1.256 1.00 0.00 N ATOM 234 CA ASN A 16 -11.759 -1.200 -2.109 1.00 0.00 C ATOM 235 C ASN A 16 -10.431 -0.505 -2.390 1.00 0.00 C ATOM 236 O ASN A 16 -10.282 0.185 -3.399 1.00 0.00 O ATOM 237 CB ASN A 16 -12.472 -1.510 -3.427 1.00 0.00 C ATOM 238 CG ASN A 16 -12.103 -2.875 -3.975 1.00 0.00 C ATOM 239 OD1 ASN A 16 -10.927 -3.229 -4.048 1.00 0.00 O ATOM 240 ND2 ASN A 16 -13.109 -3.650 -4.365 1.00 0.00 N ATOM 0 H ASN A 16 -12.303 0.587 -1.153 1.00 0.00 H new ATOM 0 HA ASN A 16 -11.554 -2.132 -1.583 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -13.550 -1.462 -3.274 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -12.220 -0.746 -4.162 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.921 -4.579 -4.743 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.070 -3.316 -4.287 1.00 0.00 H new ATOM 247 N LYS A 17 -9.466 -0.700 -1.497 1.00 0.00 N ATOM 248 CA LYS A 17 -8.147 -0.098 -1.651 1.00 0.00 C ATOM 249 C LYS A 17 -7.180 -0.634 -0.602 1.00 0.00 C ATOM 250 O LYS A 17 -6.318 0.092 -0.106 1.00 0.00 O ATOM 251 CB LYS A 17 -8.238 1.427 -1.557 1.00 0.00 C ATOM 252 CG LYS A 17 -8.416 2.112 -2.904 1.00 0.00 C ATOM 253 CD LYS A 17 -7.460 3.284 -3.069 1.00 0.00 C ATOM 254 CE LYS A 17 -8.000 4.546 -2.413 1.00 0.00 C ATOM 255 NZ LYS A 17 -7.153 4.983 -1.268 1.00 0.00 N ATOM 0 H LYS A 17 -9.573 -1.271 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.767 -0.365 -2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.074 1.693 -0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.334 1.808 -1.082 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.249 1.391 -3.704 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.443 2.464 -3.001 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.494 3.031 -2.631 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.290 3.469 -4.130 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.052 5.346 -3.152 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.017 4.367 -2.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.573 5.826 -0.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.096 4.217 -0.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.198 5.211 -1.610 1.00 0.00 H new ATOM 269 N ALA A 18 -7.326 -1.911 -0.274 1.00 0.00 N ATOM 270 CA ALA A 18 -6.470 -2.551 0.710 1.00 0.00 C ATOM 271 C ALA A 18 -5.142 -2.966 0.085 1.00 0.00 C ATOM 272 O ALA A 18 -4.097 -2.387 0.380 1.00 0.00 O ATOM 273 CB ALA A 18 -7.171 -3.755 1.321 1.00 0.00 C ATOM 0 H ALA A 18 -8.033 -2.525 -0.678 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.263 -1.831 1.502 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.516 -4.223 2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.091 -3.432 1.808 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.409 -4.474 0.537 1.00 0.00 H new ATOM 279 N ALA A 19 -5.193 -3.973 -0.780 1.00 0.00 N ATOM 280 CA ALA A 19 -3.999 -4.466 -1.449 1.00 0.00 C ATOM 281 C ALA A 19 -3.556 -3.513 -2.555 1.00 0.00 C ATOM 282 O ALA A 19 -2.378 -3.466 -2.908 1.00 0.00 O ATOM 283 CB ALA A 19 -4.246 -5.857 -2.014 1.00 0.00 C ATOM 0 H ALA A 19 -6.051 -4.463 -1.033 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.197 -4.523 -0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.344 -6.213 -2.512 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.506 -6.538 -1.204 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.065 -5.818 -2.732 1.00 0.00 H new ATOM 289 N LEU A 20 -4.507 -2.753 -3.095 1.00 0.00 N ATOM 290 CA LEU A 20 -4.209 -1.801 -4.159 1.00 0.00 C ATOM 291 C LEU A 20 -3.116 -0.828 -3.723 1.00 0.00 C ATOM 292 O LEU A 20 -2.345 -0.336 -4.546 1.00 0.00 O ATOM 293 CB LEU A 20 -5.473 -1.031 -4.549 1.00 0.00 C ATOM 294 CG LEU A 20 -6.069 -1.411 -5.906 1.00 0.00 C ATOM 295 CD1 LEU A 20 -5.146 -0.975 -7.034 1.00 0.00 C ATOM 296 CD2 LEU A 20 -6.324 -2.910 -5.972 1.00 0.00 C ATOM 0 H LEU A 20 -5.487 -2.779 -2.813 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.851 -2.357 -5.026 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.229 -1.190 -3.780 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.244 0.035 -4.555 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.021 -0.894 -6.023 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.585 -1.253 -7.992 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.011 0.106 -6.997 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.179 -1.465 -6.923 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.748 -3.165 -6.943 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.384 -3.445 -5.835 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.022 -3.195 -5.185 1.00 0.00 H new ATOM 308 N ARG A 21 -3.060 -0.554 -2.424 1.00 0.00 N ATOM 309 CA ARG A 21 -2.068 0.355 -1.880 1.00 0.00 C ATOM 310 C ARG A 21 -0.903 -0.409 -1.266 1.00 0.00 C ATOM 311 O ARG A 21 0.224 0.081 -1.235 1.00 0.00 O ATOM 312 CB ARG A 21 -2.703 1.279 -0.838 1.00 0.00 C ATOM 313 CG ARG A 21 -3.665 2.295 -1.431 1.00 0.00 C ATOM 314 CD ARG A 21 -3.571 3.635 -0.720 1.00 0.00 C ATOM 315 NE ARG A 21 -2.607 4.528 -1.359 1.00 0.00 N ATOM 316 CZ ARG A 21 -2.838 5.173 -2.500 1.00 0.00 C ATOM 317 NH1 ARG A 21 -3.998 5.027 -3.130 1.00 0.00 N ATOM 318 NH2 ARG A 21 -1.908 5.966 -3.014 1.00 0.00 N ATOM 0 H ARG A 21 -3.693 -0.951 -1.730 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.683 0.961 -2.700 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.234 0.674 -0.104 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.913 1.808 -0.304 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.447 2.428 -2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.685 1.916 -1.361 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.552 4.109 -0.709 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.283 3.475 0.319 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.704 4.665 -0.904 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.717 4.418 -2.740 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.170 5.524 -4.004 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.015 6.082 -2.535 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.086 6.460 -3.889 1.00 0.00 H new ATOM 332 N ASP A 22 -1.181 -1.614 -0.786 1.00 0.00 N ATOM 333 CA ASP A 22 -0.150 -2.443 -0.184 1.00 0.00 C ATOM 334 C ASP A 22 0.751 -3.025 -1.257 1.00 0.00 C ATOM 335 O ASP A 22 1.950 -3.206 -1.048 1.00 0.00 O ATOM 336 CB ASP A 22 -0.773 -3.559 0.659 1.00 0.00 C ATOM 337 CG ASP A 22 -0.683 -3.276 2.147 1.00 0.00 C ATOM 338 OD1 ASP A 22 -0.674 -2.087 2.525 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.624 -4.246 2.932 1.00 0.00 O ATOM 0 H ASP A 22 -2.109 -2.036 -0.802 1.00 0.00 H new ATOM 0 HA ASP A 22 0.453 -1.818 0.475 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.819 -3.683 0.378 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.270 -4.501 0.440 1.00 0.00 H new ATOM 344 N TYR A 23 0.170 -3.292 -2.415 1.00 0.00 N ATOM 345 CA TYR A 23 0.929 -3.823 -3.534 1.00 0.00 C ATOM 346 C TYR A 23 1.979 -2.809 -3.954 1.00 0.00 C ATOM 347 O TYR A 23 3.070 -3.168 -4.400 1.00 0.00 O ATOM 348 CB TYR A 23 0.006 -4.158 -4.709 1.00 0.00 C ATOM 349 CG TYR A 23 0.713 -4.825 -5.867 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.673 -5.805 -5.649 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.421 -4.471 -7.178 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.322 -6.415 -6.705 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.066 -5.078 -8.240 1.00 0.00 C ATOM 354 CZ TYR A 23 2.016 -6.049 -7.999 1.00 0.00 C ATOM 355 OH TYR A 23 2.660 -6.653 -9.052 1.00 0.00 O ATOM 0 H TYR A 23 -0.822 -3.150 -2.604 1.00 0.00 H new ATOM 0 HA TYR A 23 1.420 -4.745 -3.224 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.792 -4.811 -4.357 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.465 -3.241 -5.062 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.916 -6.095 -4.637 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.321 -3.710 -7.371 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.066 -7.175 -6.518 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.827 -4.793 -9.254 1.00 0.00 H new ATOM 0 HH TYR A 23 2.327 -6.281 -9.896 1.00 0.00 H new ATOM 365 N LEU A 24 1.643 -1.538 -3.779 1.00 0.00 N ATOM 366 CA LEU A 24 2.549 -0.455 -4.104 1.00 0.00 C ATOM 367 C LEU A 24 3.535 -0.240 -2.963 1.00 0.00 C ATOM 368 O LEU A 24 4.662 0.207 -3.174 1.00 0.00 O ATOM 369 CB LEU A 24 1.768 0.833 -4.385 1.00 0.00 C ATOM 370 CG LEU A 24 1.715 1.252 -5.855 1.00 0.00 C ATOM 371 CD1 LEU A 24 3.105 1.614 -6.356 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.116 0.141 -6.703 1.00 0.00 C ATOM 0 H LEU A 24 0.742 -1.235 -3.411 1.00 0.00 H new ATOM 0 HA LEU A 24 3.104 -0.722 -5.003 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.748 0.707 -4.022 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.214 1.643 -3.808 1.00 0.00 H new ATOM 0 HG LEU A 24 1.078 2.133 -5.940 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.049 1.910 -7.404 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.500 2.441 -5.766 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.763 0.751 -6.258 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.086 0.456 -7.746 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.728 -0.756 -6.612 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.104 -0.074 -6.359 1.00 0.00 H new ATOM 384 N ARG A 25 3.097 -0.572 -1.750 1.00 0.00 N ATOM 385 CA ARG A 25 3.932 -0.430 -0.569 1.00 0.00 C ATOM 386 C ARG A 25 4.905 -1.596 -0.452 1.00 0.00 C ATOM 387 O ARG A 25 5.990 -1.462 0.115 1.00 0.00 O ATOM 388 CB ARG A 25 3.063 -0.341 0.687 1.00 0.00 C ATOM 389 CG ARG A 25 3.444 0.805 1.611 1.00 0.00 C ATOM 390 CD ARG A 25 4.286 0.323 2.779 1.00 0.00 C ATOM 391 NE ARG A 25 5.265 1.325 3.197 1.00 0.00 N ATOM 392 CZ ARG A 25 4.946 2.459 3.816 1.00 0.00 C ATOM 393 NH1 ARG A 25 3.677 2.738 4.091 1.00 0.00 N ATOM 394 NH2 ARG A 25 5.897 3.316 4.162 1.00 0.00 N ATOM 0 H ARG A 25 2.165 -0.942 -1.564 1.00 0.00 H new ATOM 0 HA ARG A 25 4.508 0.490 -0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.021 -0.226 0.390 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.136 -1.279 1.237 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.997 1.558 1.049 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.541 1.286 1.986 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.635 0.079 3.619 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.803 -0.595 2.499 1.00 0.00 H new ATOM 0 HE ARG A 25 6.250 1.144 3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.942 2.082 3.828 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.438 3.608 4.566 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.873 3.106 3.954 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.652 4.185 4.636 1.00 0.00 H new ATOM 408 N GLN A 26 4.506 -2.742 -0.991 1.00 0.00 N ATOM 409 CA GLN A 26 5.334 -3.934 -0.952 1.00 0.00 C ATOM 410 C GLN A 26 6.167 -4.069 -2.222 1.00 0.00 C ATOM 411 O GLN A 26 7.170 -4.783 -2.241 1.00 0.00 O ATOM 412 CB GLN A 26 4.464 -5.179 -0.759 1.00 0.00 C ATOM 413 CG GLN A 26 3.914 -5.327 0.651 1.00 0.00 C ATOM 414 CD GLN A 26 4.856 -6.079 1.569 1.00 0.00 C ATOM 415 OE1 GLN A 26 5.592 -6.965 1.133 1.00 0.00 O ATOM 416 NE2 GLN A 26 4.839 -5.727 2.850 1.00 0.00 N ATOM 0 H GLN A 26 3.610 -2.868 -1.461 1.00 0.00 H new ATOM 0 HA GLN A 26 6.016 -3.841 -0.107 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.632 -5.143 -1.462 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.051 -6.064 -1.005 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.720 -4.338 1.067 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.958 -5.849 0.611 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.213 -4.987 3.167 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.452 -6.197 3.516 1.00 0.00 H new ATOM 425 N ILE A 27 5.752 -3.378 -3.280 1.00 0.00 N ATOM 426 CA ILE A 27 6.468 -3.423 -4.550 1.00 0.00 C ATOM 427 C ILE A 27 7.957 -3.162 -4.340 1.00 0.00 C ATOM 428 O ILE A 27 8.808 -3.847 -4.908 1.00 0.00 O ATOM 429 CB ILE A 27 5.880 -2.404 -5.561 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.816 -3.024 -6.959 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.679 -1.105 -5.589 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.493 -3.691 -7.266 1.00 0.00 C ATOM 0 H ILE A 27 4.925 -2.781 -3.283 1.00 0.00 H new ATOM 0 HA ILE A 27 6.345 -4.423 -4.965 1.00 0.00 H new ATOM 0 HB ILE A 27 4.870 -2.157 -5.233 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.002 -2.247 -7.701 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.615 -3.758 -7.059 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.234 -0.419 -6.310 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.667 -0.649 -4.599 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.708 -1.317 -5.878 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.521 -4.108 -8.273 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.313 -4.490 -6.547 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.691 -2.956 -7.199 1.00 0.00 H new ATOM 444 N ASN A 28 8.257 -2.166 -3.517 1.00 0.00 N ATOM 445 CA ASN A 28 9.633 -1.806 -3.220 1.00 0.00 C ATOM 446 C ASN A 28 10.224 -2.728 -2.160 1.00 0.00 C ATOM 447 O ASN A 28 11.435 -2.948 -2.124 1.00 0.00 O ATOM 448 CB ASN A 28 9.718 -0.348 -2.762 1.00 0.00 C ATOM 449 CG ASN A 28 10.875 0.392 -3.403 1.00 0.00 C ATOM 450 OD1 ASN A 28 10.736 1.541 -3.824 1.00 0.00 O ATOM 451 ND2 ASN A 28 12.027 -0.265 -3.481 1.00 0.00 N ATOM 0 H ASN A 28 7.561 -1.592 -3.042 1.00 0.00 H new ATOM 0 HA ASN A 28 10.216 -1.921 -4.134 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.785 0.161 -3.005 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.826 -0.316 -1.678 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.841 0.182 -3.903 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.097 -1.216 -3.119 1.00 0.00 H new ATOM 458 N GLU A 29 9.367 -3.284 -1.304 1.00 0.00 N ATOM 459 CA GLU A 29 9.824 -4.191 -0.266 1.00 0.00 C ATOM 460 C GLU A 29 9.794 -5.632 -0.759 1.00 0.00 C ATOM 461 O GLU A 29 9.680 -6.575 0.023 1.00 0.00 O ATOM 462 CB GLU A 29 8.982 -4.039 1.003 1.00 0.00 C ATOM 463 CG GLU A 29 9.720 -3.353 2.141 1.00 0.00 C ATOM 464 CD GLU A 29 9.918 -1.869 1.897 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.939 -1.195 1.514 1.00 0.00 O ATOM 466 OE2 GLU A 29 11.052 -1.384 2.088 1.00 0.00 O ATOM 0 H GLU A 29 8.360 -3.120 -1.313 1.00 0.00 H new ATOM 0 HA GLU A 29 10.854 -3.932 -0.022 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.083 -3.469 0.767 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.656 -5.025 1.334 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.163 -3.494 3.067 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.692 -3.828 2.278 1.00 0.00 H new ATOM 473 N TYR A 30 9.917 -5.776 -2.066 1.00 0.00 N ATOM 474 CA TYR A 30 9.929 -7.074 -2.709 1.00 0.00 C ATOM 475 C TYR A 30 11.165 -7.208 -3.587 1.00 0.00 C ATOM 476 O TYR A 30 11.720 -8.294 -3.739 1.00 0.00 O ATOM 477 CB TYR A 30 8.662 -7.275 -3.541 1.00 0.00 C ATOM 478 CG TYR A 30 8.234 -8.719 -3.654 1.00 0.00 C ATOM 479 CD1 TYR A 30 7.530 -9.337 -2.628 1.00 0.00 C ATOM 480 CD2 TYR A 30 8.535 -9.466 -4.786 1.00 0.00 C ATOM 481 CE1 TYR A 30 7.139 -10.658 -2.726 1.00 0.00 C ATOM 482 CE2 TYR A 30 8.146 -10.789 -4.892 1.00 0.00 C ATOM 483 CZ TYR A 30 7.448 -11.379 -3.859 1.00 0.00 C ATOM 484 OH TYR A 30 7.060 -12.695 -3.962 1.00 0.00 O ATOM 0 H TYR A 30 10.012 -4.992 -2.712 1.00 0.00 H new ATOM 0 HA TYR A 30 9.957 -7.844 -1.938 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.851 -6.698 -3.097 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.827 -6.875 -4.541 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.284 -8.775 -1.739 1.00 0.00 H new ATOM 0 HD2 TYR A 30 9.081 -9.006 -5.596 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.594 -11.124 -1.918 1.00 0.00 H new ATOM 0 HE2 TYR A 30 8.387 -11.357 -5.778 1.00 0.00 H new ATOM 0 HH TYR A 30 7.356 -13.057 -4.823 1.00 0.00 H new ATOM 494 N PHE A 31 11.595 -6.085 -4.151 1.00 0.00 N ATOM 495 CA PHE A 31 12.769 -6.057 -4.999 1.00 0.00 C ATOM 496 C PHE A 31 13.988 -5.555 -4.224 1.00 0.00 C ATOM 497 O PHE A 31 15.120 -5.697 -4.682 1.00 0.00 O ATOM 498 CB PHE A 31 12.525 -5.166 -6.219 1.00 0.00 C ATOM 499 CG PHE A 31 11.984 -5.907 -7.409 1.00 0.00 C ATOM 500 CD1 PHE A 31 12.733 -6.897 -8.023 1.00 0.00 C ATOM 501 CD2 PHE A 31 10.728 -5.613 -7.912 1.00 0.00 C ATOM 502 CE1 PHE A 31 12.239 -7.580 -9.119 1.00 0.00 C ATOM 503 CE2 PHE A 31 10.228 -6.290 -9.006 1.00 0.00 C ATOM 504 CZ PHE A 31 10.983 -7.275 -9.611 1.00 0.00 C ATOM 0 H PHE A 31 11.141 -5.179 -4.032 1.00 0.00 H new ATOM 0 HA PHE A 31 12.966 -7.075 -5.336 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.827 -4.375 -5.946 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.461 -4.682 -6.498 1.00 0.00 H new ATOM 0 HD1 PHE A 31 13.714 -7.138 -7.641 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.132 -4.844 -7.442 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.833 -8.350 -9.590 1.00 0.00 H new ATOM 0 HE2 PHE A 31 9.247 -6.049 -9.388 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.593 -7.806 -10.467 1.00 0.00 H new ATOM 514 N ALA A 32 13.753 -4.968 -3.050 1.00 0.00 N ATOM 515 CA ALA A 32 14.840 -4.451 -2.230 1.00 0.00 C ATOM 516 C ALA A 32 15.732 -5.576 -1.716 1.00 0.00 C ATOM 517 O ALA A 32 16.954 -5.432 -1.648 1.00 0.00 O ATOM 518 CB ALA A 32 14.285 -3.644 -1.065 1.00 0.00 C ATOM 0 H ALA A 32 12.823 -4.841 -2.650 1.00 0.00 H new ATOM 0 HA ALA A 32 15.450 -3.799 -2.855 1.00 0.00 H new ATOM 0 HB1 ALA A 32 15.109 -3.264 -0.461 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.700 -2.808 -1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.649 -4.282 -0.451 1.00 0.00 H new ATOM 524 N ILE A 33 15.115 -6.693 -1.348 1.00 0.00 N ATOM 525 CA ILE A 33 15.847 -7.838 -0.831 1.00 0.00 C ATOM 526 C ILE A 33 16.477 -8.658 -1.954 1.00 0.00 C ATOM 527 O ILE A 33 17.696 -8.653 -2.130 1.00 0.00 O ATOM 528 CB ILE A 33 14.932 -8.751 0.010 1.00 0.00 C ATOM 529 CG1 ILE A 33 14.192 -7.932 1.069 1.00 0.00 C ATOM 530 CG2 ILE A 33 15.741 -9.863 0.662 1.00 0.00 C ATOM 531 CD1 ILE A 33 12.852 -8.519 1.457 1.00 0.00 C ATOM 0 H ILE A 33 14.105 -6.828 -1.399 1.00 0.00 H new ATOM 0 HA ILE A 33 16.641 -7.442 -0.198 1.00 0.00 H new ATOM 0 HB ILE A 33 14.195 -9.207 -0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 33 14.817 -7.853 1.959 1.00 0.00 H new ATOM 0 HG13 ILE A 33 14.042 -6.919 0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 33 15.079 -10.497 1.251 1.00 0.00 H new ATOM 0 HG22 ILE A 33 16.225 -10.462 -0.110 1.00 0.00 H new ATOM 0 HG23 ILE A 33 16.500 -9.428 1.312 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.383 -7.887 2.211 1.00 0.00 H new ATOM 0 HD12 ILE A 33 12.210 -8.572 0.578 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.997 -9.521 1.862 1.00 0.00 H new ATOM 543 N ILE A 34 15.641 -9.367 -2.707 1.00 0.00 N ATOM 544 CA ILE A 34 16.116 -10.200 -3.807 1.00 0.00 C ATOM 545 C ILE A 34 16.868 -9.378 -4.853 1.00 0.00 C ATOM 546 O ILE A 34 17.639 -9.923 -5.642 1.00 0.00 O ATOM 547 CB ILE A 34 14.949 -10.946 -4.488 1.00 0.00 C ATOM 548 CG1 ILE A 34 14.162 -11.757 -3.454 1.00 0.00 C ATOM 549 CG2 ILE A 34 15.468 -11.853 -5.594 1.00 0.00 C ATOM 550 CD1 ILE A 34 12.880 -11.085 -3.006 1.00 0.00 C ATOM 0 H ILE A 34 14.630 -9.381 -2.575 1.00 0.00 H new ATOM 0 HA ILE A 34 16.802 -10.928 -3.374 1.00 0.00 H new ATOM 0 HB ILE A 34 14.280 -10.210 -4.934 1.00 0.00 H new ATOM 0 HG12 ILE A 34 13.923 -12.733 -3.876 1.00 0.00 H new ATOM 0 HG13 ILE A 34 14.794 -11.932 -2.584 1.00 0.00 H new ATOM 0 HG21 ILE A 34 14.631 -12.371 -6.063 1.00 0.00 H new ATOM 0 HG22 ILE A 34 15.989 -11.254 -6.341 1.00 0.00 H new ATOM 0 HG23 ILE A 34 16.157 -12.585 -5.171 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.375 -11.716 -2.274 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.113 -10.121 -2.555 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.228 -10.935 -3.867 1.00 0.00 H new ATOM 562 N GLY A 35 16.639 -8.070 -4.854 1.00 0.00 N ATOM 563 CA GLY A 35 17.307 -7.204 -5.810 1.00 0.00 C ATOM 564 C GLY A 35 18.818 -7.286 -5.713 1.00 0.00 C ATOM 565 O GLY A 35 19.518 -7.161 -6.718 1.00 0.00 O ATOM 0 H GLY A 35 16.005 -7.594 -4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 35 16.996 -7.474 -6.819 1.00 0.00 H new ATOM 0 HA3 GLY A 35 16.991 -6.174 -5.644 1.00 0.00 H new ATOM 569 N ARG A 36 19.321 -7.492 -4.500 1.00 0.00 N ATOM 570 CA ARG A 36 20.757 -7.587 -4.277 1.00 0.00 C ATOM 571 C ARG A 36 21.458 -6.296 -4.696 1.00 0.00 C ATOM 572 O ARG A 36 22.108 -6.245 -5.742 1.00 0.00 O ATOM 573 CB ARG A 36 21.339 -8.772 -5.049 1.00 0.00 C ATOM 574 CG ARG A 36 20.939 -10.125 -4.479 1.00 0.00 C ATOM 575 CD ARG A 36 22.156 -10.982 -4.171 1.00 0.00 C ATOM 576 NE ARG A 36 22.808 -11.465 -5.385 1.00 0.00 N ATOM 577 CZ ARG A 36 22.301 -12.411 -6.174 1.00 0.00 C ATOM 578 NH1 ARG A 36 21.139 -12.980 -5.875 1.00 0.00 N ATOM 579 NH2 ARG A 36 22.955 -12.788 -7.261 1.00 0.00 N ATOM 0 H ARG A 36 18.755 -7.596 -3.658 1.00 0.00 H new ATOM 0 HA ARG A 36 20.925 -7.742 -3.211 1.00 0.00 H new ATOM 0 HB2 ARG A 36 21.013 -8.714 -6.088 1.00 0.00 H new ATOM 0 HB3 ARG A 36 22.426 -8.695 -5.051 1.00 0.00 H new ATOM 0 HG2 ARG A 36 20.356 -9.980 -3.570 1.00 0.00 H new ATOM 0 HG3 ARG A 36 20.297 -10.645 -5.190 1.00 0.00 H new ATOM 0 HD2 ARG A 36 22.868 -10.402 -3.584 1.00 0.00 H new ATOM 0 HD3 ARG A 36 21.855 -11.832 -3.559 1.00 0.00 H new ATOM 0 HE ARG A 36 23.705 -11.054 -5.644 1.00 0.00 H new ATOM 0 HH11 ARG A 36 20.631 -12.693 -5.038 1.00 0.00 H new ATOM 0 HH12 ARG A 36 20.754 -13.704 -6.482 1.00 0.00 H new ATOM 0 HH21 ARG A 36 23.848 -12.354 -7.495 1.00 0.00 H new ATOM 0 HH22 ARG A 36 22.566 -13.512 -7.865 1.00 0.00 H new ATOM 593 N PRO A 37 21.327 -5.232 -3.886 1.00 0.00 N ATOM 594 CA PRO A 37 21.944 -3.933 -4.174 1.00 0.00 C ATOM 595 C PRO A 37 23.469 -3.994 -4.117 1.00 0.00 C ATOM 596 O PRO A 37 24.096 -3.359 -3.271 1.00 0.00 O ATOM 597 CB PRO A 37 21.401 -3.011 -3.069 1.00 0.00 C ATOM 598 CG PRO A 37 20.253 -3.749 -2.464 1.00 0.00 C ATOM 599 CD PRO A 37 20.566 -5.206 -2.630 1.00 0.00 C ATOM 0 HA PRO A 37 21.706 -3.588 -5.180 1.00 0.00 H new ATOM 0 HB2 PRO A 37 22.167 -2.798 -2.324 1.00 0.00 H new ATOM 0 HB3 PRO A 37 21.080 -2.053 -3.479 1.00 0.00 H new ATOM 0 HG2 PRO A 37 20.135 -3.493 -1.411 1.00 0.00 H new ATOM 0 HG3 PRO A 37 19.318 -3.492 -2.961 1.00 0.00 H new ATOM 0 HD2 PRO A 37 21.150 -5.592 -1.795 1.00 0.00 H new ATOM 0 HD3 PRO A 37 19.661 -5.810 -2.692 1.00 0.00 H new ATOM 607 N ARG A 38 24.060 -4.766 -5.025 1.00 0.00 N ATOM 608 CA ARG A 38 25.511 -4.914 -5.078 1.00 0.00 C ATOM 609 C ARG A 38 25.916 -5.885 -6.186 1.00 0.00 C ATOM 610 O ARG A 38 25.069 -6.383 -6.928 1.00 0.00 O ATOM 611 CB ARG A 38 26.046 -5.409 -3.732 1.00 0.00 C ATOM 612 CG ARG A 38 25.243 -6.559 -3.145 1.00 0.00 C ATOM 613 CD ARG A 38 25.440 -6.670 -1.642 1.00 0.00 C ATOM 614 NE ARG A 38 26.414 -7.703 -1.292 1.00 0.00 N ATOM 615 CZ ARG A 38 27.694 -7.462 -1.005 1.00 0.00 C ATOM 616 NH1 ARG A 38 28.174 -6.223 -1.030 1.00 0.00 N ATOM 617 NH2 ARG A 38 28.498 -8.469 -0.694 1.00 0.00 N ATOM 0 H ARG A 38 23.556 -5.299 -5.734 1.00 0.00 H new ATOM 0 HA ARG A 38 25.943 -3.937 -5.295 1.00 0.00 H new ATOM 0 HB2 ARG A 38 27.082 -5.726 -3.856 1.00 0.00 H new ATOM 0 HB3 ARG A 38 26.049 -4.580 -3.024 1.00 0.00 H new ATOM 0 HG2 ARG A 38 24.185 -6.414 -3.364 1.00 0.00 H new ATOM 0 HG3 ARG A 38 25.542 -7.493 -3.622 1.00 0.00 H new ATOM 0 HD2 ARG A 38 25.773 -5.710 -1.248 1.00 0.00 H new ATOM 0 HD3 ARG A 38 24.485 -6.896 -1.167 1.00 0.00 H new ATOM 0 HE ARG A 38 26.094 -8.671 -1.266 1.00 0.00 H new ATOM 0 HH11 ARG A 38 27.562 -5.444 -1.271 1.00 0.00 H new ATOM 0 HH12 ARG A 38 29.155 -6.051 -0.809 1.00 0.00 H new ATOM 0 HH21 ARG A 38 28.137 -9.423 -0.675 1.00 0.00 H new ATOM 0 HH22 ARG A 38 29.478 -8.290 -0.474 1.00 0.00 H new ATOM 631 N PHE A 39 27.214 -6.151 -6.289 1.00 0.00 N ATOM 632 CA PHE A 39 27.728 -7.064 -7.304 1.00 0.00 C ATOM 633 C PHE A 39 28.049 -8.426 -6.697 1.00 0.00 C ATOM 634 O PHE A 39 28.932 -8.546 -5.848 1.00 0.00 O ATOM 635 CB PHE A 39 28.979 -6.474 -7.962 1.00 0.00 C ATOM 636 CG PHE A 39 28.814 -6.207 -9.431 1.00 0.00 C ATOM 637 CD1 PHE A 39 28.531 -7.242 -10.309 1.00 0.00 C ATOM 638 CD2 PHE A 39 28.942 -4.922 -9.933 1.00 0.00 C ATOM 639 CE1 PHE A 39 28.378 -6.999 -11.660 1.00 0.00 C ATOM 640 CE2 PHE A 39 28.791 -4.674 -11.285 1.00 0.00 C ATOM 641 CZ PHE A 39 28.509 -5.714 -12.150 1.00 0.00 C ATOM 0 H PHE A 39 27.929 -5.748 -5.683 1.00 0.00 H new ATOM 0 HA PHE A 39 26.957 -7.199 -8.063 1.00 0.00 H new ATOM 0 HB2 PHE A 39 29.240 -5.543 -7.459 1.00 0.00 H new ATOM 0 HB3 PHE A 39 29.814 -7.160 -7.817 1.00 0.00 H new ATOM 0 HD1 PHE A 39 28.429 -8.249 -9.932 1.00 0.00 H new ATOM 0 HD2 PHE A 39 29.162 -4.105 -9.261 1.00 0.00 H new ATOM 0 HE1 PHE A 39 28.156 -7.814 -12.333 1.00 0.00 H new ATOM 0 HE2 PHE A 39 28.893 -3.668 -11.665 1.00 0.00 H new ATOM 0 HZ PHE A 39 28.391 -5.523 -13.206 1.00 0.00 H new HETATM 651 N NH2 A 40 27.331 -9.454 -7.136 1.00 0.00 N TER 654 NH2 A 40